Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-189242/nwchemarrows-2025-4-21-19-25-189242.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189242
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189242
######################### START NWCHEM INPUT DECK - NWJOB 189242 ########################
#
# NWChemJobId: 67ff4bcb7c6e3653abb215f3
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Apr 15 23:18:29 2025
# - adding tag osmiles:CC=C:osmiles to input deck.
#
# - pubchem_synonyms = ['PROPYLENE', 'Propene', 'prop-1-ene', '1-Propene', 'Methylethylene', 'Methylethene', '115-07-1', '1-Propylene', 'Propene, pure', 'NCI-C50077', 'CCRIS 1356', 'HSDB 175', 'UNII-AUG1H506LY', 'EINECS 204-062-1', 'AUG1H506LY', 'CH2=CH-
#
# - queue_number = 189242
# - mformula = C3H6
# - name = C=CC
# - smiles = CC=C
# - csmiles = CC=C
# - InChI = InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
# - InChIKey = QQONPFPTGQHPMA-UHFFFAOYSA-N
# - pubchem_cid = 8252
# - pubchem_smiles = CC=C
# - pubchem_iupac = prop-1-ene
# - pubchem_synonym0 = PROPYLENE
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - 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
#
#
#
#
# H
#
#
#
#
# |
# |
# |
# |
# |
# |
# |
# |
# |
# H _|\__ H
# __/_ \_
# __ _/ \_ \__ __
# \_ __/ \__ \__ _/
# \__ __/ \_ \_ __/
# \_ _/ \__ \__ _/
# \_ __/ \__ \___/
# \_/ \_ _/
# / \ \__|
# / \ |
# / \ |
# | | |
# / \ |
# / \ |
# / \ |
# / \ |
# |
# |
#
# H H
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:CC=C:osmiles
echo
start dft-b3lyp-189242
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.470905 0.935150 -1.037007
H -1.639281 0.885486 0.706664
H -1.589581 -0.624389 -0.210455
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.635000 1.635000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-189242.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
12
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-189242.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
13
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 189242 ########################
================================================================================
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-pg0-6
program = /opt/nwchem/bin/nwchem
date = Fri Apr 25 19:54:20 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-189242/nwchemarrows-2025-4-21-19-25-189242.nw
prefix = dft-b3lyp-189242.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-189242/dft-b3lyp-189242.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847644 doubles = 738.9 Mbytes
stack = 96847645 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036800 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-189242
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-189242
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
-----------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17385675 0.38068092 -0.14432063
2 C 6.0000 0.31654825 0.35071992 0.00488138
3 C 6.0000 1.05039425 -0.74542308 0.15648238
4 H 1.0000 -1.47089175 0.93511292 -1.03743163
5 H 1.0000 -1.63926775 0.88544892 0.70623938
6 H 1.0000 -1.58956775 -0.62442608 -0.21087963
7 H 1.0000 0.81602525 1.31489792 -0.00593562
8 H 1.0000 0.60061125 -1.73080708 0.17578338
9 H 1.0000 2.12457625 -0.69609308 0.26996538
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8638045680
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22836
12 Bend 2 1 5 110.81267
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62064
18 Bend 4 1 6 108.32886
19 Bend 5 1 6 108.12104
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -126.58220
24 Torsion 3 2 1 5 114.99784
25 Torsion 3 2 1 6 -5.51676
26 Torsion 4 1 2 7 53.97584
27 Torsion 5 1 2 7 -64.44413
28 Torsion 6 1 2 7 175.04128
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17385675 0.38068092 -0.14432063
C 0.31654825 0.35071992 0.00488138
C 1.05039425 -0.74542308 0.15648238
H -1.47089175 0.93511292 -1.03743163
H -1.63926775 0.88544892 0.70623938
H -1.58956775 -0.62442608 -0.21087963
H 0.81602525 1.31489792 -0.00593562
H 0.60061125 -1.73080708 0.17578338
H 2.12457625 -0.69609308 0.26996538
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
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
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
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17385675 0.38068092 -0.14432063
2 C 6.0000 0.31654825 0.35071992 0.00488138
3 C 6.0000 1.05039425 -0.74542308 0.15648238
4 H 1.0000 -1.47089175 0.93511292 -1.03743163
5 H 1.0000 -1.63926775 0.88544892 0.70623938
6 H 1.0000 -1.58956775 -0.62442608 -0.21087963
7 H 1.0000 0.81602525 1.31489792 -0.00593562
8 H 1.0000 0.60061125 -1.73080708 0.17578338
9 H 1.0000 2.12457625 -0.69609308 0.26996538
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8638045680
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
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: -116.00626261
Non-variational initial energy
------------------------------
Total energy = -117.973082
1-e energy = -293.582997
2-e energy = 104.746111
HOMO = -0.322575
LUMO = 0.001693
Time after variat. SCF: 3.5
Time prior to 1st pass: 3.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9182766240 -1.89D+02 3.36D-03 5.30D-01 4.0
d= 0,ls=0.0,diis 2 -117.9500827178 -3.18D-02 1.25D-03 2.29D-02 4.2
d= 0,ls=0.0,diis 3 -117.9484362684 1.65D-03 6.65D-04 3.61D-02 4.4
d= 0,ls=0.0,diis 4 -117.9528376946 -4.40D-03 1.51D-04 1.51D-03 4.5
d= 0,ls=0.0,diis 5 -117.9530160142 -1.78D-04 5.08D-05 1.19D-04 4.7
Resetting Diis
d= 0,ls=0.0,diis 6 -117.9530313537 -1.53D-05 1.20D-05 1.47D-06 4.8
d= 0,ls=0.0,diis 7 -117.9530315393 -1.86D-07 2.77D-06 6.98D-08 5.1
Total DFT energy = -117.953031539270
One electron energy = -297.143077025821
Coulomb energy = 126.834835800003
Exchange-Corr. energy = -18.508594881456
Nuclear repulsion energy = 70.863804568003
Numeric. integr. density = 23.999997721994
Total iterative time = 1.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017930D+01
MO Center= 3.2D-01, 3.5D-01, 5.0D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564836 2 C s 31 0.452875 2 C s
39 0.068667 2 C s 43 -0.057487 2 C s
72 0.035489 3 C s 35 0.029860 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016966D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452964 1 C s
10 0.059185 1 C s 6 0.035727 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016315D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564852 3 C s 60 0.452962 3 C s
68 0.057731 3 C s 64 0.036860 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911142D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343877 2 C s 64 0.256371 3 C s
6 0.252707 1 C s 39 0.139806 2 C s
31 -0.128677 2 C s 68 0.098168 3 C s
60 -0.096675 3 C s 2 -0.093457 1 C s
30 -0.086656 2 C s 10 0.079716 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898851D-01
MO Center= -2.6D-01, 1.3D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341974 1 C s 64 -0.306981 3 C s
10 0.148804 1 C s 2 -0.126135 1 C s
68 -0.118361 3 C s 36 -0.111904 2 C px
60 0.110432 3 C s 1 -0.084155 1 C s
89 0.083582 4 H s 99 0.082302 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579207D-01
MO Center= 3.8D-01, -8.1D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300906 2 C s 64 -0.232623 3 C s
119 0.140331 7 H s 39 0.132589 2 C s
6 -0.129874 1 C s 129 -0.116692 8 H s
66 0.114944 3 C py 118 0.114548 7 H s
68 -0.110360 3 C s 31 -0.101674 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717581D-01
MO Center= 4.5D-01, -6.8D-02, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204362 3 C px 139 0.171878 9 H s
37 0.158814 2 C py 61 0.151015 3 C px
8 0.126590 1 C py 138 0.125217 9 H s
119 0.121914 7 H s 33 0.117429 2 C py
69 0.097618 3 C px 7 -0.091799 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268163D-01
MO Center= 2.2D-02, -3.9D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225571 3 C py 129 -0.182098 8 H s
36 0.175223 2 C px 62 0.165872 3 C py
7 -0.160780 1 C px 109 0.132363 6 H s
128 -0.125250 8 H s 32 0.122890 2 C px
37 -0.121024 2 C py 70 0.117458 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170758D-01
MO Center= -1.2D+00, 5.6D-01, -1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276475 1 C pz 99 0.204786 5 H s
5 0.197107 1 C pz 89 -0.184725 4 H s
13 0.166010 1 C pz 98 0.144021 5 H s
88 -0.129621 4 H s 38 0.106798 2 C pz
100 0.092349 5 H s 90 -0.085292 4 H s
Vector 10 Occ=2.000000D+00 E=-3.769837D-01
MO Center= -5.5D-01, 1.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226690 1 C py 109 -0.180556 6 H s
4 0.163408 1 C py 65 -0.152483 3 C px
12 0.150133 1 C py 89 0.137973 4 H s
37 -0.132840 2 C py 108 -0.124037 6 H s
139 -0.117092 9 H s 61 -0.111086 3 C px
Vector 11 Occ=2.000000D+00 E=-3.501677D-01
MO Center= 3.5D-01, -5.9D-02, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178723 1 C px 119 -0.176307 7 H s
36 -0.171203 2 C px 129 -0.145988 8 H s
139 0.138455 9 H s 118 -0.130339 7 H s
37 -0.126921 2 C py 3 0.123658 1 C px
65 0.123524 3 C px 32 -0.117483 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631026D-01
MO Center= 5.3D-01, -1.7D-01, 7.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274247 3 C pz 38 0.252604 2 C pz
71 0.235693 3 C pz 42 0.210066 2 C pz
63 0.183129 3 C pz 34 0.167279 2 C pz
99 -0.099616 5 H s 89 0.089403 4 H s
100 -0.083878 5 H s 9 -0.078627 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.687782D-03
MO Center= -6.1D-01, 5.3D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.145027 1 C s 43 -3.698468 2 C s
72 2.448538 3 C s 44 1.835172 2 C px
121 -1.650766 7 H s 45 1.285671 2 C py
101 -1.041610 5 H s 131 -1.033962 8 H s
91 -1.025837 4 H s 111 -0.970069 6 H s
Vector 14 Occ=0.000000D+00 E= 7.013022D-04
MO Center= 5.6D-01, -3.2D-01, 6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.864755 2 C pz 75 -0.791058 3 C pz
72 -0.549309 3 C s 101 -0.514245 5 H s
43 0.495515 2 C s 42 0.424805 2 C pz
91 0.412326 4 H s 71 -0.356575 3 C pz
38 0.275422 2 C pz 14 -0.270221 1 C s
Vector 15 Occ=0.000000D+00 E= 1.555891D-02
MO Center= 4.9D-01, 3.2D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.071465 1 C s 121 2.235101 7 H s
43 -1.842232 2 C s 141 1.804766 9 H s
72 -1.636267 3 C s 111 -1.635285 6 H s
45 -0.848444 2 C py 101 -0.669762 5 H s
73 -0.636234 3 C px 91 -0.621808 4 H s
Vector 16 Occ=0.000000D+00 E= 1.734670D-02
MO Center= 4.9D-01, -1.1D+00, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.990849 3 C s 43 -4.315271 2 C s
131 -2.547167 8 H s 141 -1.152177 9 H s
91 1.116646 4 H s 121 0.998418 7 H s
101 0.902162 5 H s 73 -0.523359 3 C px
45 0.494294 2 C py 15 0.482062 1 C px
Vector 17 Occ=0.000000D+00 E= 3.506396D-02
MO Center= -1.4D+00, 1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.648638 5 H s 91 -3.276854 4 H s
43 -1.736140 2 C s 72 1.713344 3 C s
17 -1.607033 1 C pz 45 0.673069 2 C py
73 -0.466023 3 C px 46 0.461313 2 C pz
111 -0.425763 6 H s 14 0.276929 1 C s
Vector 18 Occ=0.000000D+00 E= 4.487264D-02
MO Center= 7.4D-01, -8.4D-02, 5.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.697041 9 H s 121 5.333192 7 H s
131 4.341938 8 H s 73 3.796591 3 C px
45 -3.083769 2 C py 44 -2.870581 2 C px
74 2.283730 3 C py 43 -2.262323 2 C s
91 -1.620366 4 H s 101 -1.366945 5 H s
Vector 19 Occ=0.000000D+00 E= 5.577096D-02
MO Center= -9.2D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.564866 6 H s 131 -4.083549 8 H s
72 -3.781777 3 C s 43 3.246423 2 C s
91 -2.356894 4 H s 141 2.177730 9 H s
16 2.087614 1 C py 101 -1.848795 5 H s
74 -1.791924 3 C py 44 1.708905 2 C px
Vector 20 Occ=0.000000D+00 E= 7.871889D-02
MO Center= -4.1D-01, 1.3D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.899114 2 C s 72 -11.124600 3 C s
14 -7.662242 1 C s 45 -4.934060 2 C py
121 4.480366 7 H s 15 -3.348283 1 C px
16 3.061423 1 C py 73 2.655496 3 C px
44 -2.515174 2 C px 101 -2.142608 5 H s
Vector 21 Occ=0.000000D+00 E= 8.760127D-02
MO Center= 5.9D-01, -4.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.375041 2 C s 72 -3.113720 3 C s
14 -2.113327 1 C s 91 -1.873746 4 H s
45 -1.453167 2 C py 101 1.433760 5 H s
73 1.071960 3 C px 121 1.076380 7 H s
75 -0.963375 3 C pz 17 -0.690774 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.274431D-02
MO Center= -7.5D-01, -1.5D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.218148 2 C s 72 -4.802947 3 C s
17 -3.810213 1 C pz 46 2.540714 2 C pz
91 -2.356231 4 H s 14 -2.311107 1 C s
45 -2.030980 2 C py 101 1.642407 5 H s
73 1.169993 3 C px 90 -1.167284 4 H s
Vector 23 Occ=0.000000D+00 E= 9.855294D-02
MO Center= -3.8D-01, 1.1D+00, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.609900 2 C s 14 -17.738380 1 C s
72 -11.506169 3 C s 45 -5.783968 2 C py
73 5.792492 3 C px 44 -5.622120 2 C px
15 -5.229253 1 C px 121 5.236932 7 H s
141 -4.722490 9 H s 131 3.742531 8 H s
Vector 24 Occ=0.000000D+00 E= 1.116808D-01
MO Center= 5.9D-01, -1.3D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.965971 2 C s 14 -11.753139 1 C s
44 -5.766348 2 C px 73 4.500379 3 C px
72 -4.429746 3 C s 74 -2.484349 3 C py
121 2.302067 7 H s 111 2.213580 6 H s
141 -2.037794 9 H s 15 -2.020898 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218451D-01
MO Center= -8.6D-01, 5.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.301833 1 C s 72 4.299854 3 C s
43 -3.699433 2 C s 111 -3.544826 6 H s
44 3.446943 2 C px 91 -2.676122 4 H s
45 2.653375 2 C py 101 -2.491737 5 H s
141 -2.265980 9 H s 121 -2.155986 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377870D-01
MO Center= 3.0D-01, 1.2D-01, 4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.641996 1 C s 72 -14.480729 3 C s
44 11.640825 2 C px 15 6.670942 1 C px
74 -5.933407 3 C py 121 -5.282337 7 H s
101 2.679083 5 H s 16 -2.508402 1 C py
91 2.446549 4 H s 131 -2.104921 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383061D-01
MO Center= 2.0D-01, -2.8D-01, 3.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.114051 1 C s 72 -7.112012 3 C s
43 -6.942710 2 C s 44 6.426912 2 C px
74 -5.087312 3 C py 131 -4.821742 8 H s
111 -3.621584 6 H s 15 3.049849 1 C px
121 3.035991 7 H s 141 2.254264 9 H s
Vector 28 Occ=0.000000D+00 E= 1.450978D-01
MO Center= 2.2D-01, -3.6D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.598103 3 C s 91 4.235755 4 H s
101 -3.440200 5 H s 131 -3.180064 8 H s
43 -2.879534 2 C s 17 2.552291 1 C pz
111 2.176742 6 H s 141 -2.035945 9 H s
68 -1.825538 3 C s 46 1.804709 2 C pz
Vector 29 Occ=0.000000D+00 E= 1.461486D-01
MO Center= 5.0D-01, -1.1D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.457787 3 C s 43 -6.346894 2 C s
131 -6.109273 8 H s 44 3.720469 2 C px
111 3.686327 6 H s 101 2.896061 5 H s
68 -2.736429 3 C s 74 -2.571979 3 C py
15 2.282581 1 C px 14 2.043322 1 C s
Vector 30 Occ=0.000000D+00 E= 1.598584D-01
MO Center= 7.4D-01, 3.0D-01, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.508000 3 C s 45 11.131666 2 C py
73 -9.827905 3 C px 14 -9.696329 1 C s
121 -9.590600 7 H s 141 9.101692 9 H s
131 -5.920566 8 H s 43 4.117990 2 C s
15 -3.474348 1 C px 16 -3.040996 1 C py
Vector 31 Occ=0.000000D+00 E= 1.668318D-01
MO Center= -4.4D-01, 4.9D-02, 4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.380270 3 C s 43 -38.479275 2 C s
45 17.166356 2 C py 44 -16.517591 2 C px
74 14.542062 3 C py 14 -12.920175 1 C s
111 -10.715843 6 H s 16 -8.283906 1 C py
131 7.496263 8 H s 15 -4.738270 1 C px
Vector 32 Occ=0.000000D+00 E= 1.870045D-01
MO Center= -1.1D+00, 8.5D-01, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.175290 2 C s 91 3.096181 4 H s
72 -2.870990 3 C s 90 -2.547043 4 H s
101 -2.174867 5 H s 131 1.853602 8 H s
100 1.788082 5 H s 13 -1.749716 1 C pz
73 1.516102 3 C px 141 -1.309170 9 H s
Vector 33 Occ=0.000000D+00 E= 1.974148D-01
MO Center= 5.7D-02, -1.0D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.238033 3 C s 43 -16.425572 2 C s
14 -7.592967 1 C s 73 -6.508651 3 C px
44 -5.930941 2 C px 45 4.834904 2 C py
141 4.064834 9 H s 74 3.038582 3 C py
131 -2.794248 8 H s 15 -2.471324 1 C px
Vector 34 Occ=0.000000D+00 E= 2.083674D-01
MO Center= 1.5D-01, -2.7D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.313906 1 C s 43 -26.262618 2 C s
44 16.563188 2 C px 15 10.117582 1 C px
74 -5.492182 3 C py 131 -4.066089 8 H s
72 -3.970868 3 C s 68 3.844380 3 C s
130 -3.550337 8 H s 45 -2.054815 2 C py
Vector 35 Occ=0.000000D+00 E= 2.243413D-01
MO Center= 3.3D-01, -1.5D-03, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.783330 2 C s 72 -58.210473 3 C s
45 -20.669274 2 C py 14 -20.000153 1 C s
74 -10.866843 3 C py 73 6.638470 3 C px
121 6.565816 7 H s 16 5.985722 1 C py
15 -4.425897 1 C px 39 -4.419153 2 C s
Vector 36 Occ=0.000000D+00 E= 2.612762D-01
MO Center= -4.3D-02, 2.5D-01, -6.7D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.726668 1 C s 44 15.340025 2 C px
72 -11.414936 3 C s 74 -6.979074 3 C py
121 -6.768738 7 H s 15 6.435279 1 C px
73 -6.328791 3 C px 131 -5.804853 8 H s
141 5.823311 9 H s 43 -5.020457 2 C s
Vector 37 Occ=0.000000D+00 E= 2.906300D-01
MO Center= -1.2D+00, 2.9D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.048183 1 C s 72 -22.099368 3 C s
45 -8.692480 2 C py 10 7.803009 1 C s
73 6.965095 3 C px 100 -5.424914 5 H s
39 -5.187889 2 C s 90 -5.166640 4 H s
44 4.426986 2 C px 110 -4.434342 6 H s
Vector 38 Occ=0.000000D+00 E= 3.502046D-01
MO Center= 3.4D-01, -1.8D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.946187 2 C s 14 19.262177 1 C s
72 16.164565 3 C s 45 13.532318 2 C py
73 -13.259528 3 C px 44 12.319267 2 C px
121 -8.817769 7 H s 141 7.258304 9 H s
131 -6.994534 8 H s 10 5.607238 1 C s
Vector 39 Occ=0.000000D+00 E= 3.761575D-01
MO Center= 2.8D-01, -2.8D-01, 2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.086565 3 C s 68 8.669593 3 C s
39 -7.443759 2 C s 14 5.971976 1 C s
44 5.247064 2 C px 74 -4.416809 3 C py
43 4.308448 2 C s 41 3.908551 2 C py
70 3.899502 3 C py 45 -2.960668 2 C py
Vector 40 Occ=0.000000D+00 E= 4.061121D-01
MO Center= 2.8D-01, -1.5D-01, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.462048 2 C s 68 -6.582463 3 C s
14 -5.952120 1 C s 72 -5.645629 3 C s
45 -4.141115 2 C py 44 -2.697454 2 C px
15 -2.468815 1 C px 121 2.296140 7 H s
64 2.229880 3 C s 39 -1.933201 2 C s
Vector 41 Occ=0.000000D+00 E= 4.332972D-01
MO Center= -9.5D-01, 1.4D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.606869 2 C s 14 -5.918303 1 C s
39 -3.613638 2 C s 100 2.645775 5 H s
10 -2.526255 1 C s 17 -2.466848 1 C pz
73 -2.186941 3 C px 141 2.072722 9 H s
74 -1.601588 3 C py 130 -1.599113 8 H s
Vector 42 Occ=0.000000D+00 E= 4.399509D-01
MO Center= -3.9D-01, 1.3D-01, 9.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.413223 2 C s 14 -11.435486 1 C s
72 -9.606200 3 C s 10 -5.526583 1 C s
74 -4.059364 3 C py 39 -3.338799 2 C s
131 -3.039628 8 H s 90 2.984821 4 H s
141 2.977443 9 H s 45 -2.413465 2 C py
Vector 43 Occ=0.000000D+00 E= 4.594425D-01
MO Center= 7.8D-01, 2.2D-01, 7.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.655964 1 C s 39 -6.627280 2 C s
43 3.533872 2 C s 121 -3.433286 7 H s
120 -3.358799 7 H s 44 3.091445 2 C px
10 2.487925 1 C s 45 2.351443 2 C py
72 2.206211 3 C s 140 -1.999175 9 H s
Vector 44 Occ=0.000000D+00 E= 4.761763D-01
MO Center= -9.1D-01, 2.7D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.550665 3 C s 43 9.928690 2 C s
45 -6.957423 2 C py 16 5.241629 1 C py
111 4.944294 6 H s 68 -4.719108 3 C s
74 -4.392648 3 C py 44 4.179441 2 C px
131 -3.964978 8 H s 10 -3.733653 1 C s
Vector 45 Occ=0.000000D+00 E= 5.060034D-01
MO Center= -4.7D-01, 2.7D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.837240 2 C s 72 -6.851101 3 C s
10 -3.351662 1 C s 45 -1.803550 2 C py
13 1.788242 1 C pz 14 -1.646290 1 C s
90 1.450034 4 H s 39 1.236131 2 C s
91 -1.162155 4 H s 6 1.085639 1 C s
Vector 46 Occ=0.000000D+00 E= 5.102429D-01
MO Center= 1.6D-01, -8.6D-02, 2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.303705 1 C s 43 -12.124205 2 C s
72 9.760545 3 C s 39 -5.461265 2 C s
14 5.095425 1 C s 6 -4.161489 1 C s
130 -2.719628 8 H s 27 -2.291237 1 C dyy
120 2.277180 7 H s 29 -2.159096 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.279532D-01
MO Center= 5.5D-01, -1.5D-01, 6.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.091938 3 C s 45 1.046456 2 C py
13 0.941307 1 C pz 72 0.938166 3 C s
17 -0.728914 1 C pz 101 0.711855 5 H s
90 0.666463 4 H s 91 -0.611737 4 H s
84 -0.589033 3 C dxz 14 -0.547044 1 C s
Vector 48 Occ=0.000000D+00 E= 5.388575D-01
MO Center= 2.6D-01, -5.8D-01, 8.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.059421 3 C s 68 -11.300771 3 C s
39 8.951861 2 C s 43 -8.141853 2 C s
10 -4.737575 1 C s 64 3.587005 3 C s
44 -3.508672 2 C px 35 -3.027077 2 C s
14 -2.983541 1 C s 121 2.640375 7 H s
Vector 49 Occ=0.000000D+00 E= 5.528357D-01
MO Center= 5.9D-01, 1.8D-03, 9.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.672358 2 C s 72 -12.563118 3 C s
10 7.188880 1 C s 68 -6.279139 3 C s
14 -3.892764 1 C s 140 3.650361 9 H s
39 -3.544361 2 C s 45 -3.552062 2 C py
74 -2.726241 3 C py 6 -2.389768 1 C s
Vector 50 Occ=0.000000D+00 E= 5.600521D-01
MO Center= -1.1D-01, -5.3D-02, 3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.507562 1 C s 43 -2.592453 2 C s
39 2.471023 2 C s 100 -2.463683 5 H s
101 2.419475 5 H s 13 2.113440 1 C pz
10 2.076582 1 C s 44 1.856452 2 C px
71 1.278744 3 C pz 91 -1.232885 4 H s
Vector 51 Occ=0.000000D+00 E= 5.629662D-01
MO Center= -5.7D-01, 5.2D-01, -4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.505795 1 C s 44 7.877451 2 C px
72 -7.628590 3 C s 10 5.196940 1 C s
68 4.413355 3 C s 43 -3.932359 2 C s
15 3.889790 1 C px 39 3.845761 2 C s
74 -3.214818 3 C py 90 -3.028665 4 H s
Vector 52 Occ=0.000000D+00 E= 5.862146D-01
MO Center= -5.6D-01, -5.7D-01, -7.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.453217 2 C s 72 -14.971238 3 C s
10 -10.494558 1 C s 45 -5.509464 2 C py
14 -5.303329 1 C s 68 4.841118 3 C s
110 4.486549 6 H s 39 -3.381681 2 C s
6 2.880233 1 C s 131 2.482179 8 H s
Vector 53 Occ=0.000000D+00 E= 6.003511D-01
MO Center= -5.0D-02, 1.9D-01, 9.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.821356 2 C s 72 -2.457758 3 C s
39 -2.297623 2 C s 101 -2.191498 5 H s
91 2.096099 4 H s 13 -2.031495 1 C pz
14 -1.441882 1 C s 71 1.343999 3 C pz
42 -1.299390 2 C pz 90 -1.242498 4 H s
Vector 54 Occ=0.000000D+00 E= 6.074121D-01
MO Center= -2.0D-01, 1.6D-01, -1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.031550 2 C s 72 -19.727144 3 C s
39 -15.541520 2 C s 10 10.306218 1 C s
45 -6.261383 2 C py 14 -4.052431 1 C s
68 3.995826 3 C s 35 3.844863 2 C s
15 -3.422015 1 C px 11 3.398494 1 C px
Vector 55 Occ=0.000000D+00 E= 6.417659D-01
MO Center= 4.3D-01, 6.4D-02, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.363299 1 C s 13 1.869557 1 C pz
39 -1.736813 2 C s 72 -1.727685 3 C s
43 1.706436 2 C s 100 -1.679440 5 H s
42 -1.008886 2 C pz 14 0.910712 1 C s
6 -0.613668 1 C s 40 0.605960 2 C px
Vector 56 Occ=0.000000D+00 E= 6.756596D-01
MO Center= 5.0D-01, -9.7D-02, 3.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.871361 2 C s 14 1.810330 1 C s
42 -1.282428 2 C pz 13 1.244155 1 C pz
39 1.136113 2 C s 10 -1.021574 1 C s
44 0.768272 2 C px 72 0.763813 3 C s
28 0.695459 1 C dyz 46 0.676773 2 C pz
Vector 57 Occ=0.000000D+00 E= 6.881032D-01
MO Center= 8.3D-01, -2.5D-01, 9.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.358792 1 C s 43 -16.177764 2 C s
44 11.214906 2 C px 73 -9.127892 3 C px
45 8.790451 2 C py 72 8.224699 3 C s
120 -6.461024 7 H s 121 -5.932983 7 H s
130 -5.814017 8 H s 131 -4.581275 8 H s
Vector 58 Occ=0.000000D+00 E= 7.045888D-01
MO Center= -8.6D-01, 2.4D-01, -8.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.177038 1 C s 10 -10.046315 1 C s
72 -8.416262 3 C s 43 -8.097628 2 C s
44 5.188755 2 C px 15 4.588657 1 C px
40 -4.556962 2 C px 11 -4.028114 1 C px
45 -3.881228 2 C py 39 3.786149 2 C s
Vector 59 Occ=0.000000D+00 E= 7.246516D-01
MO Center= 7.2D-01, -2.0D-01, 7.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.655582 3 C s 43 22.583674 2 C s
39 -15.715026 2 C s 68 15.581781 3 C s
45 -7.558097 2 C py 74 -6.820880 3 C py
41 6.756675 2 C py 70 6.598825 3 C py
44 5.822546 2 C px 40 -5.255897 2 C px
Vector 60 Occ=0.000000D+00 E= 7.818659D-01
MO Center= -2.0D-01, 3.8D-01, -9.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.455021 1 C s 72 -4.424886 3 C s
41 3.919674 2 C py 43 -3.602891 2 C s
45 -2.969984 2 C py 68 2.953698 3 C s
119 -2.315710 7 H s 12 -2.119929 1 C py
39 1.958913 2 C s 121 1.884469 7 H s
Vector 61 Occ=0.000000D+00 E= 7.989659D-01
MO Center= 2.6D-01, -2.4D-01, -9.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.420491 2 C s 10 -4.885663 1 C s
69 4.104121 3 C px 72 3.912694 3 C s
40 -3.804396 2 C px 43 -3.749210 2 C s
68 -3.597911 3 C s 41 -3.388897 2 C py
73 -2.850815 3 C px 45 2.354130 2 C py
Vector 62 Occ=0.000000D+00 E= 8.593495D-01
MO Center= -1.4D+00, 3.5D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.818317 3 C px 40 -0.741338 2 C px
41 -0.716765 2 C py 117 0.699638 6 H pz
106 0.662925 5 H py 72 0.651049 3 C s
96 -0.646903 4 H py 10 -0.643116 1 C s
14 -0.642413 1 C s 68 -0.509448 3 C s
Vector 63 Occ=0.000000D+00 E= 9.144646D-01
MO Center= 1.0D+00, -9.6D-01, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.038258 1 C s 69 3.744701 3 C px
40 -3.618310 2 C px 43 -3.384254 2 C s
44 2.891858 2 C px 70 2.217739 3 C py
39 1.946440 2 C s 72 -1.852547 3 C s
139 -1.808229 9 H s 11 -1.492959 1 C px
Vector 64 Occ=0.000000D+00 E= 9.331531D-01
MO Center= 1.1D-01, 1.0D-01, 7.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.298971 2 C pz 68 -1.227818 3 C s
10 1.126884 1 C s 71 -1.067691 3 C pz
40 0.926537 2 C px 86 -0.859868 3 C dyz
147 0.823838 9 H pz 72 0.753310 3 C s
89 -0.625165 4 H s 14 -0.600504 1 C s
Vector 65 Occ=0.000000D+00 E= 9.417278D-01
MO Center= 2.9D-01, -4.2D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.878397 1 C s 72 6.253593 3 C s
39 -5.901014 2 C s 40 5.775571 2 C px
11 3.198485 1 C px 45 3.149105 2 C py
14 -1.975726 1 C s 120 -1.871832 7 H s
69 -1.734152 3 C px 43 -1.473542 2 C s
Vector 66 Occ=0.000000D+00 E= 1.005511D+00
MO Center= 1.6D-01, -1.2D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.454799 1 C dyz 89 1.074231 4 H s
99 -0.855564 5 H s 26 -0.841304 1 C dxz
14 0.766179 1 C s 137 -0.766083 8 H pz
86 -0.744335 3 C dyz 57 0.680233 2 C dyz
71 0.677918 3 C pz 147 -0.674279 9 H pz
Vector 67 Occ=0.000000D+00 E= 1.012388D+00
MO Center= 5.6D-01, -7.7D-02, 5.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.687822 2 C pz 71 -1.363985 3 C pz
10 1.216848 1 C s 127 -1.117027 7 H pz
39 -1.095556 2 C s 137 0.981933 8 H pz
13 -0.854515 1 C pz 84 0.532371 3 C dxz
26 -0.468241 1 C dxz 41 0.427590 2 C py
Vector 68 Occ=0.000000D+00 E= 1.054739D+00
MO Center= -3.7D-02, -1.7D-03, -2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.816380 2 C s 10 -7.701491 1 C s
41 -4.510491 2 C py 35 -3.667152 2 C s
43 -2.908228 2 C s 68 -2.669472 3 C s
6 2.601910 1 C s 72 2.441075 3 C s
58 -2.345155 2 C dzz 27 2.151537 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.095556D+00
MO Center= -7.9D-01, 4.0D-02, -1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.096537 2 C s 72 -6.310038 3 C s
14 -4.536275 1 C s 45 -3.761744 2 C py
12 -3.431772 1 C py 39 -3.416250 2 C s
68 -2.448759 3 C s 16 2.392186 1 C py
111 2.168183 6 H s 41 2.106465 2 C py
Vector 70 Occ=0.000000D+00 E= 1.106817D+00
MO Center= -2.1D-01, -1.5D-01, -3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.452353 1 C pz 43 -1.947435 2 C s
99 -1.738894 5 H s 39 1.706740 2 C s
89 1.640023 4 H s 28 1.531410 1 C dyz
72 1.374372 3 C s 86 1.343689 3 C dyz
42 -1.328638 2 C pz 84 -1.309024 3 C dxz
Vector 71 Occ=0.000000D+00 E= 1.136020D+00
MO Center= 3.1D-02, -2.3D-01, 2.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.189197 1 C s 43 -5.412139 2 C s
68 4.146027 3 C s 40 -3.733451 2 C px
70 3.645407 3 C py 44 2.793586 2 C px
41 2.768723 2 C py 35 -2.299923 2 C s
12 -2.137467 1 C py 10 -2.067050 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161026D+00
MO Center= -4.0D-01, -3.9D-02, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.759804 1 C pz 43 2.409259 2 C s
72 -1.855138 3 C s 84 1.393842 3 C dxz
14 -1.332255 1 C s 12 1.100880 1 C py
26 1.100466 1 C dxz 55 1.012608 2 C dxz
99 -0.958869 5 H s 11 -0.881940 1 C px
Vector 73 Occ=0.000000D+00 E= 1.175476D+00
MO Center= -8.3D-01, 2.2D-01, -6.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.842438 2 C s 72 -5.125715 3 C s
10 -4.799113 1 C s 11 -3.889081 1 C px
35 2.828699 2 C s 56 2.435852 2 C dyy
64 -2.390846 3 C s 14 -2.061979 1 C s
41 -1.966355 2 C py 53 1.822585 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.195570D+00
MO Center= -2.8D-01, 1.2D-01, 3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.678042 1 C s 68 4.119442 3 C s
39 -2.733611 2 C s 12 -2.713826 1 C py
64 -2.112290 3 C s 45 2.044480 2 C py
82 -1.958803 3 C dxx 120 -1.824419 7 H s
14 1.644465 1 C s 72 1.629467 3 C s
Vector 75 Occ=0.000000D+00 E= 1.237404D+00
MO Center= -6.4D-02, 7.8D-02, 2.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.859458 3 C s 39 -3.263320 2 C s
64 -2.963851 3 C s 69 -2.122701 3 C px
85 -2.070672 3 C dyy 82 -1.886962 3 C dxx
41 1.819762 2 C py 87 -1.739814 3 C dzz
86 -1.659023 3 C dyz 99 -1.387675 5 H s
Vector 76 Occ=0.000000D+00 E= 1.256944D+00
MO Center= 1.3D-01, 5.3D-02, -2.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.679326 3 C s 64 -3.112689 3 C s
39 -2.390235 2 C s 69 -2.360785 3 C px
87 -2.147380 3 C dzz 10 -2.136091 1 C s
85 -2.092432 3 C dyy 82 -1.988403 3 C dxx
41 1.914032 2 C py 29 1.612520 1 C dzz
Vector 77 Occ=0.000000D+00 E= 1.298325D+00
MO Center= 2.9D-01, -1.1D-01, 4.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.228234 3 C s 72 -7.546041 3 C s
10 -6.662264 1 C s 43 5.942533 2 C s
39 -5.087455 2 C s 40 -3.620419 2 C px
11 -3.402185 1 C px 70 3.234369 3 C py
41 2.583160 2 C py 35 2.181007 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302676D+00
MO Center= -3.7D-01, 7.6D-01, -9.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.995524 1 C s 40 7.291275 2 C px
72 6.668131 3 C s 68 -6.392511 3 C s
43 -4.676111 2 C s 41 -2.175802 2 C py
70 -2.177906 3 C py 11 2.105458 1 C px
44 -1.969040 2 C px 45 1.830612 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386599D+00
MO Center= -1.7D-02, 3.3D-02, -5.7D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.284519 2 C s 43 -17.638038 2 C s
72 13.673477 3 C s 68 -8.512634 3 C s
41 -4.484316 2 C py 35 -4.103541 2 C s
58 -3.675298 2 C dzz 45 3.271556 2 C py
56 -2.977420 2 C dyy 74 2.942292 3 C py
Vector 80 Occ=0.000000D+00 E= 1.390921D+00
MO Center= -4.9D-01, 4.8D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.479179 1 C pz 57 1.885168 2 C dyz
90 1.747199 4 H s 100 -1.682287 5 H s
84 -1.613899 3 C dxz 43 1.582108 2 C s
39 -1.557750 2 C s 99 -1.478411 5 H s
89 1.436516 4 H s 9 1.314772 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.412172D+00
MO Center= -4.6D-01, 1.7D-01, 4.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.965979 3 C s 43 -4.997949 2 C s
10 -3.048940 1 C s 109 -2.889545 6 H s
44 -2.818575 2 C px 27 2.670060 1 C dyy
74 2.376694 3 C py 6 2.285074 1 C s
12 -2.293157 1 C py 24 2.053045 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.425801D+00
MO Center= 3.6D-01, 9.6D-02, 4.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.158675 3 C s 72 -4.303989 3 C s
43 3.815776 2 C s 70 3.708098 3 C py
41 3.449685 2 C py 10 -2.848230 1 C s
83 -2.369717 3 C dxy 129 2.155909 8 H s
39 -1.936190 2 C s 40 -1.816750 2 C px
Vector 83 Occ=0.000000D+00 E= 1.442284D+00
MO Center= -7.8D-01, 1.1D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.351404 1 C dyz 99 -2.473755 5 H s
89 2.346704 4 H s 57 -2.279624 2 C dyz
13 1.972957 1 C pz 55 1.478075 2 C dxz
68 -1.359222 3 C s 86 -1.270941 3 C dyz
91 -1.215640 4 H s 10 -1.162795 1 C s
Vector 84 Occ=0.000000D+00 E= 1.450439D+00
MO Center= -4.0D-01, -2.6D-01, -2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.450695 1 C s 39 -7.267338 2 C s
72 -5.345028 3 C s 43 4.959276 2 C s
29 -4.710624 1 C dzz 6 -4.179935 1 C s
68 3.822920 3 C s 24 -3.479402 1 C dxx
89 2.440649 4 H s 44 2.407819 2 C px
Vector 85 Occ=0.000000D+00 E= 1.478567D+00
MO Center= 5.3D-01, -4.1D-01, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.680743 3 C s 10 9.029680 1 C s
72 -7.277932 3 C s 39 -6.453663 2 C s
85 -4.777278 3 C dyy 64 -4.174157 3 C s
35 3.653739 2 C s 6 -3.526905 1 C s
27 -3.077568 1 C dyy 82 -3.005030 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511590D+00
MO Center= 6.0D-01, -1.1D+00, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.066553 1 C s 68 7.348117 3 C s
43 -6.274433 2 C s 44 5.955045 2 C px
130 -3.873115 8 H s 39 -3.651082 2 C s
10 3.452339 1 C s 73 -3.207004 3 C px
45 2.964876 2 C py 121 -2.845146 7 H s
Vector 87 Occ=0.000000D+00 E= 1.522223D+00
MO Center= -9.4D-02, 3.2D-01, 3.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.926584 2 C s 26 3.851210 1 C dxz
43 3.297899 2 C s 14 -2.789378 1 C s
99 2.774678 5 H s 55 2.335684 2 C dxz
44 -1.998133 2 C px 45 -1.979130 2 C py
73 1.982936 3 C px 89 -1.937208 4 H s
Vector 88 Occ=0.000000D+00 E= 1.531943D+00
MO Center= 7.1D-01, 2.9D-01, 1.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.938515 2 C s 39 9.526413 2 C s
14 7.378654 1 C s 72 6.014544 3 C s
45 5.193790 2 C py 73 -4.703576 3 C px
44 4.315030 2 C px 120 -4.141196 7 H s
121 -2.885486 7 H s 70 -2.736666 3 C py
Vector 89 Occ=0.000000D+00 E= 1.557149D+00
MO Center= -5.8D-01, -7.8D-02, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.154178 1 C s 43 -8.134719 2 C s
10 7.780535 1 C s 72 3.580305 3 C s
110 -2.922056 6 H s 39 2.833411 2 C s
129 2.570049 8 H s 139 -2.452483 9 H s
68 -2.404271 3 C s 24 -2.170728 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.596694D+00
MO Center= -8.5D-01, 1.5D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.081722 1 C s 72 -7.819279 3 C s
6 6.239882 1 C s 27 4.248353 1 C dyy
10 -3.864892 1 C s 29 3.568008 1 C dzz
89 -3.392983 4 H s 99 -3.021225 5 H s
45 -2.979878 2 C py 11 -2.860865 1 C px
Vector 91 Occ=0.000000D+00 E= 1.724334D+00
MO Center= -2.4D-01, 5.0D-01, -4.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.260493 1 C s 54 5.154359 2 C dxy
43 -5.027350 2 C s 25 4.479250 1 C dxy
10 -4.085388 1 C s 39 3.967570 2 C s
109 -3.509748 6 H s 6 3.015852 1 C s
56 -2.994028 2 C dyy 64 2.779865 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860341D+00
MO Center= 1.8D-01, 3.5D-02, 2.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.672412 7 H s 56 -6.924185 2 C dyy
82 6.435885 3 C dxx 10 -6.283854 1 C s
139 -6.273054 9 H s 54 -5.641903 2 C dxy
72 -3.853881 3 C s 35 -3.761454 2 C s
43 3.643004 2 C s 64 2.623744 3 C s
Vector 93 Occ=0.000000D+00 E= 1.999036D+00
MO Center= 3.9D-01, -2.6D-02, 4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.607484 2 C dxx 64 6.616774 3 C s
14 6.517593 1 C s 129 -6.321111 8 H s
6 6.125829 1 C s 10 -5.961778 1 C s
85 5.902940 3 C dyy 43 -5.613529 2 C s
82 5.566183 3 C dxx 35 -4.863496 2 C s
Vector 94 Occ=0.000000D+00 E= 2.575137D+00
MO Center= -9.2D-01, 4.3D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.584837 4 H s 99 -2.236049 5 H s
43 -1.713948 2 C s 13 1.561694 1 C pz
72 1.517877 3 C s 17 -1.083081 1 C pz
88 -1.017768 4 H s 98 0.940330 5 H s
101 0.842323 5 H s 91 -0.793943 4 H s
Vector 95 Occ=0.000000D+00 E= 2.683484D+00
MO Center= -1.0D+00, -1.7D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.694525 2 C s 109 3.720259 6 H s
68 -3.606386 3 C s 10 -2.981069 1 C s
139 -2.832708 9 H s 12 2.388786 1 C py
82 2.373376 3 C dxx 35 -2.112422 2 C s
41 -2.077753 2 C py 64 2.054837 3 C s
Vector 96 Occ=0.000000D+00 E= 2.742573D+00
MO Center= 5.5D-01, 5.1D-02, 5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.207588 7 H s 129 -3.358896 8 H s
39 3.067248 2 C s 35 -2.802539 2 C s
56 -2.642024 2 C dyy 68 -2.234943 3 C s
72 2.103415 3 C s 64 2.076982 3 C s
41 -2.019613 2 C py 6 1.877695 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761869D+00
MO Center= 3.1D-01, 9.0D-02, 1.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.600520 4 H s 99 -1.243208 5 H s
38 1.102410 2 C pz 67 0.953848 3 C pz
34 -0.899302 2 C pz 13 0.888268 1 C pz
26 -0.809811 1 C dxz 63 -0.775863 3 C pz
42 -0.666395 2 C pz 9 0.643509 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.810973D+00
MO Center= 4.8D-01, -2.5D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.441736 3 C s 139 3.531063 9 H s
14 -3.339957 1 C s 129 3.242923 8 H s
43 -2.784929 2 C s 68 -2.463992 3 C s
99 -2.207631 5 H s 45 2.194167 2 C py
89 -2.069219 4 H s 41 -1.862224 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898194D+00
MO Center= 7.2D-01, -3.3D-01, 9.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.281770 2 C pz 67 -1.256347 3 C pz
63 0.890536 3 C pz 34 -0.857592 2 C pz
86 -0.732261 3 C dyz 84 0.544949 3 C dxz
57 -0.537738 2 C dyz 26 -0.524389 1 C dxz
80 0.395968 3 C dyz 71 0.369570 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.941230D+00
MO Center= 6.3D-01, -3.9D-01, 9.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.951196 9 H s 69 -2.938143 3 C px
6 -2.714153 1 C s 109 2.610588 6 H s
39 -2.438958 2 C s 53 2.130498 2 C dxx
35 2.022798 2 C s 64 -1.924606 3 C s
119 -1.900449 7 H s 99 1.841631 5 H s
Vector 101 Occ=0.000000D+00 E= 3.049104D+00
MO Center= -3.1D-01, 8.5D-02, -4.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.176935 1 C s 43 -4.711611 2 C s
129 3.885034 8 H s 64 -3.744163 3 C s
89 3.415990 4 H s 6 -3.342411 1 C s
99 3.280692 5 H s 85 -2.961617 3 C dyy
109 2.767844 6 H s 82 -2.564802 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113493D+00
MO Center= -2.5D-01, 2.2D-01, -6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.922321 4 H s 99 -1.521980 5 H s
13 1.351515 1 C pz 28 0.867467 1 C dyz
78 -0.803896 3 C dxz 51 -0.797894 2 C dyz
9 0.690456 1 C pz 22 -0.623405 1 C dyz
57 0.573111 2 C dyz 88 -0.554041 4 H s
Vector 103 Occ=0.000000D+00 E= 3.153973D+00
MO Center= -2.7D-01, 3.6D-02, 4.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.918828 1 C s 99 -2.285120 5 H s
119 -1.743308 7 H s 53 1.410409 2 C dxx
35 1.385425 2 C s 40 1.388933 2 C px
12 1.172263 1 C py 39 -1.127499 2 C s
109 1.086578 6 H s 139 1.062276 9 H s
Vector 104 Occ=0.000000D+00 E= 3.158742D+00
MO Center= 6.1D-01, -4.1D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.202137 3 C dyz 10 1.155981 1 C s
89 -1.047629 4 H s 26 0.984534 1 C dxz
49 0.811167 2 C dxz 119 -0.716373 7 H s
40 0.671926 2 C px 13 -0.644310 1 C pz
86 -0.620291 3 C dyz 78 0.601321 3 C dxz
Vector 105 Occ=0.000000D+00 E= 3.172632D+00
MO Center= 4.0D-01, -2.4D-01, 4.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.296732 3 C s 43 2.139303 2 C s
68 -2.111291 3 C s 82 1.915102 3 C dxx
139 -1.872562 9 H s 54 1.592145 2 C dxy
72 -1.425324 3 C s 39 -1.403057 2 C s
83 1.208080 3 C dxy 87 1.085298 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.211192D+00
MO Center= -6.4D-02, 1.3D-01, 3.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.970247 1 C s 40 3.005854 2 C px
119 -2.310644 7 H s 41 1.920449 2 C py
109 -1.710411 6 H s 70 -1.507299 3 C py
69 -1.450428 3 C px 89 -1.362217 4 H s
14 -1.287143 1 C s 11 1.256573 1 C px
Vector 107 Occ=0.000000D+00 E= 3.224174D+00
MO Center= -3.3D-01, 1.2D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.463112 1 C s 40 1.397174 2 C px
109 -1.023711 6 H s 28 0.966837 1 C dyz
26 -0.933857 1 C dxz 119 -0.925837 7 H s
14 -0.826934 1 C s 70 -0.771091 3 C py
20 0.740140 1 C dxz 78 0.736944 3 C dxz
Vector 108 Occ=0.000000D+00 E= 3.241357D+00
MO Center= -1.6D-01, -8.2D-02, -1.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.619466 3 C s 43 -2.784546 2 C s
41 2.177336 2 C py 25 -1.933256 1 C dxy
69 -1.820076 3 C px 72 1.799394 3 C s
14 1.718081 1 C s 83 -1.500879 3 C dxy
39 -1.462810 2 C s 109 1.456273 6 H s
Vector 109 Occ=0.000000D+00 E= 3.392064D+00
MO Center= 4.3D-01, -2.3D-01, 5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.993887 1 C s 40 4.921348 2 C px
72 4.553643 3 C s 39 -3.062244 2 C s
11 2.718527 1 C px 43 -2.670571 2 C s
45 2.352299 2 C py 68 -2.195147 3 C s
70 -1.786874 3 C py 119 -1.768352 7 H s
Vector 110 Occ=0.000000D+00 E= 3.414178D+00
MO Center= -1.7D-01, 2.7D-01, -3.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.047552 2 C dyz 9 1.035388 1 C pz
26 -1.025089 1 C dxz 72 -1.019778 3 C s
49 -0.998465 2 C dxz 43 0.925485 2 C s
10 -0.895307 1 C s 55 0.771209 2 C dxz
28 -0.763025 1 C dyz 99 -0.759649 5 H s
Vector 111 Occ=0.000000D+00 E= 3.442843D+00
MO Center= 5.1D-02, 1.3D-01, -4.8D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.090848 3 C s 68 -4.074796 3 C s
43 -3.690543 2 C s 44 -2.622175 2 C px
89 2.575322 4 H s 41 -2.346365 2 C py
99 2.324933 5 H s 6 -2.299652 1 C s
39 2.112404 2 C s 74 1.940112 3 C py
Vector 112 Occ=0.000000D+00 E= 3.482615D+00
MO Center= 1.2D-01, -2.4D-01, 2.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.026732 9 H s 64 -1.857697 3 C s
65 -1.852034 3 C px 82 -1.754218 3 C dxx
145 -1.635528 9 H px 25 1.529384 1 C dxy
14 -1.267497 1 C s 39 1.267992 2 C s
41 -1.271872 2 C py 10 -0.917105 1 C s
Vector 113 Occ=0.000000D+00 E= 3.528270D+00
MO Center= -3.3D-01, 2.1D-01, -7.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.596562 1 C dxz 55 1.497680 2 C dxz
13 1.467997 1 C pz 28 1.414391 1 C dyz
89 1.094767 4 H s 42 -1.040194 2 C pz
20 -0.985518 1 C dxz 129 -0.960024 8 H s
22 -0.905385 1 C dyz 109 0.905368 6 H s
Vector 114 Occ=0.000000D+00 E= 3.539297D+00
MO Center= -2.0D-01, 4.4D-02, 7.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.299244 6 H s 129 -3.197576 8 H s
64 3.038631 3 C s 85 2.193298 3 C dyy
139 -2.004258 9 H s 8 1.984839 1 C py
68 -1.863547 3 C s 12 1.731434 1 C py
82 1.680822 3 C dxx 6 -1.587444 1 C s
Vector 115 Occ=0.000000D+00 E= 3.587681D+00
MO Center= -1.0D+00, 3.4D-01, -1.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.435819 5 H s 9 3.294533 1 C pz
89 3.171291 4 H s 28 2.802264 1 C dyz
13 2.478208 1 C pz 5 -1.285967 1 C pz
26 -1.252625 1 C dxz 107 1.070847 5 H pz
97 1.064733 4 H pz 105 -0.879788 5 H px
Vector 116 Occ=0.000000D+00 E= 3.605054D+00
MO Center= 9.1D-02, -1.1D-02, 5.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.075392 2 C s 43 -2.690030 2 C s
119 -2.310110 7 H s 53 2.150397 2 C dxx
11 -1.964693 1 C px 66 -1.870530 3 C py
35 1.829318 2 C s 14 1.641752 1 C s
109 -1.575864 6 H s 70 -1.482900 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667409D+00
MO Center= -1.1D-01, -1.1D-02, -6.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.530547 2 C s 43 -4.398264 2 C s
64 -4.266743 3 C s 129 4.113691 8 H s
85 -3.512258 3 C dyy 53 2.999661 2 C dxx
139 2.959026 9 H s 82 -2.879353 3 C dxx
14 2.700301 1 C s 109 2.459080 6 H s
Vector 118 Occ=0.000000D+00 E= 3.675828D+00
MO Center= 4.2D-01, -8.3D-02, 3.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.565551 2 C s 43 -1.324908 2 C s
57 1.133644 2 C dyz 86 1.091494 3 C dyz
51 -1.043444 2 C dyz 64 -1.032281 3 C s
55 -1.022550 2 C dxz 109 1.009622 6 H s
49 0.985532 2 C dxz 80 -0.879900 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.747853D+00
MO Center= 1.2D-01, 8.9D-02, -1.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.816185 2 C dxy 83 -3.244073 3 C dxy
72 -2.652882 3 C s 14 2.349332 1 C s
37 2.348697 2 C py 119 -2.276633 7 H s
66 2.092438 3 C py 129 1.913162 8 H s
25 1.880134 1 C dxy 68 1.670205 3 C s
Vector 120 Occ=0.000000D+00 E= 3.794918D+00
MO Center= -9.4D-01, 2.1D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.678046 1 C s 139 1.622562 9 H s
44 1.487613 2 C px 83 -1.415166 3 C dxy
129 1.355168 8 H s 68 1.304824 3 C s
41 1.173724 2 C py 40 -1.139524 2 C px
6 -1.071031 1 C s 65 -1.037400 3 C px
Vector 121 Occ=0.000000D+00 E= 3.815340D+00
MO Center= -3.6D-01, -1.3D-02, 3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.338412 8 H s 56 -2.013802 2 C dyy
6 -1.845488 1 C s 44 1.837838 2 C px
14 1.804411 1 C s 29 -1.762585 1 C dzz
40 -1.762231 2 C px 119 1.761858 7 H s
139 1.748316 9 H s 83 -1.711290 3 C dxy
Vector 122 Occ=0.000000D+00 E= 3.828916D+00
MO Center= 3.5D-01, -2.7D-01, 3.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.522666 7 H s 139 -4.439923 9 H s
82 4.065920 3 C dxx 54 -3.390914 2 C dxy
56 -3.238634 2 C dyy 65 2.266793 3 C px
37 -1.796168 2 C py 35 -1.767315 2 C s
68 -1.727986 3 C s 145 1.547008 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935486D+00
MO Center= 8.3D-01, 1.1D-02, 9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.703073 7 H pz 144 0.657420 9 H pz
55 0.652712 2 C dxz 127 -0.569400 7 H pz
134 0.533901 8 H pz 49 -0.501385 2 C dxz
86 -0.480880 3 C dyz 137 -0.470718 8 H pz
147 -0.459711 9 H pz 43 -0.417159 2 C s
Vector 124 Occ=0.000000D+00 E= 3.946067D+00
MO Center= -9.3D-01, 2.1D-01, -2.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.922336 1 C dxz 99 0.717139 5 H s
9 -0.675642 1 C pz 102 0.640327 5 H px
92 -0.636313 4 H px 107 -0.581488 5 H pz
20 -0.577735 1 C dxz 134 0.575912 8 H pz
68 -0.490317 3 C s 95 0.482800 4 H px
Vector 125 Occ=0.000000D+00 E= 3.994338D+00
MO Center= 1.0D+00, -5.8D-01, 7.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.973565 2 C s 14 -1.256664 1 C s
10 -1.000749 1 C s 72 -0.881085 3 C s
56 0.863992 2 C dyy 53 -0.757894 2 C dxx
143 -0.715215 9 H py 84 -0.662199 3 C dxz
12 0.635030 1 C py 119 -0.597077 7 H s
Vector 126 Occ=0.000000D+00 E= 3.996187D+00
MO Center= 1.0D+00, -4.1D-01, 2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.651460 2 C s 14 -1.370658 1 C s
144 0.760455 9 H pz 10 -0.728587 1 C s
78 -0.706939 3 C dxz 84 0.702009 3 C dxz
147 -0.667618 9 H pz 53 -0.550289 2 C dxx
12 0.522413 1 C py 110 0.514617 6 H s
Vector 127 Occ=0.000000D+00 E= 4.010008D+00
MO Center= -4.9D-01, 2.7D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.825588 3 C s 43 -2.497527 2 C s
45 1.955744 2 C py 68 -1.828697 3 C s
40 1.554334 2 C px 10 1.521332 1 C s
39 1.512242 2 C s 54 -1.499302 2 C dxy
73 -1.183669 3 C px 82 1.101960 3 C dxx
Vector 128 Occ=0.000000D+00 E= 4.019823D+00
MO Center= 2.6D-01, 1.1D-02, -8.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.861014 3 C s 43 -1.652278 2 C s
45 0.909085 2 C py 57 -0.800611 2 C dyz
10 0.793492 1 C s 54 -0.737077 2 C dxy
40 0.723416 2 C px 134 0.687750 8 H pz
124 -0.666213 7 H pz 51 0.623697 2 C dyz
Vector 129 Occ=0.000000D+00 E= 4.055643D+00
MO Center= -4.9D-01, 1.8D-01, -7.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.315090 1 C s 39 -3.100607 2 C s
72 -3.037964 3 C s 68 1.532965 3 C s
129 -1.510786 8 H s 36 -1.312473 2 C px
119 1.280389 7 H s 109 -1.272342 6 H s
44 1.214971 2 C px 7 -1.174347 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114640D+00
MO Center= -1.3D+00, 5.8D-02, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.939680 1 C dyz 114 0.921543 6 H pz
13 0.912625 1 C pz 117 -0.901253 6 H pz
22 0.618029 1 C dyz 9 -0.579446 1 C pz
20 0.544395 1 C dxz 26 -0.512660 1 C dxz
93 0.490593 4 H py 42 -0.428212 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.131803D+00
MO Center= -1.3D+00, 7.6D-01, -3.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.252248 2 C s 12 1.205179 1 C py
72 -1.043220 3 C s 119 1.012793 7 H s
10 -0.920760 1 C s 54 -0.921050 2 C dxy
27 0.859961 1 C dyy 41 -0.815267 2 C py
106 -0.761891 5 H py 103 0.745324 5 H py
Vector 132 Occ=0.000000D+00 E= 4.152791D+00
MO Center= -3.2D-01, -1.0D-01, -5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.508215 2 C s 119 3.410577 7 H s
43 -3.119946 2 C s 10 -2.971049 1 C s
56 -2.887144 2 C dyy 14 2.815008 1 C s
35 -2.467173 2 C s 82 1.978893 3 C dxx
54 -1.872820 2 C dxy 64 1.836261 3 C s
Vector 133 Occ=0.000000D+00 E= 4.201458D+00
MO Center= 5.3D-01, -5.2D-01, 8.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.728047 3 C s 39 -3.420264 2 C s
72 -3.124828 3 C s 43 2.914555 2 C s
64 -1.948684 3 C s 70 1.837430 3 C py
10 -1.669841 1 C s 35 1.569500 2 C s
40 -1.567349 2 C px 56 1.569797 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.268787D+00
MO Center= -3.5D-01, 6.8D-01, -7.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.725604 3 C s 39 -3.208240 2 C s
41 2.360811 2 C py 14 1.920283 1 C s
53 1.887680 2 C dxx 72 -1.889473 3 C s
85 -1.614594 3 C dyy 54 -1.263421 2 C dxy
129 1.229945 8 H s 10 1.192097 1 C s
Vector 135 Occ=0.000000D+00 E= 4.443299D+00
MO Center= 3.6D-03, 5.2D-02, 3.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.603195 1 C s 39 3.216804 2 C s
139 2.765323 9 H s 43 -2.518820 2 C s
68 -2.317117 3 C s 119 -2.177973 7 H s
82 -2.100663 3 C dxx 129 1.795948 8 H s
54 1.355542 2 C dxy 64 -1.311836 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643289D+00
MO Center= 7.3D-01, -3.4D-01, 9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.341918 1 C s 43 -3.781100 2 C s
129 -2.444676 8 H s 53 -2.009840 2 C dxx
85 2.014974 3 C dyy 44 1.926618 2 C px
68 1.935388 3 C s 35 -1.912131 2 C s
139 -1.867111 9 H s 6 1.710434 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913418D+00
MO Center= 6.1D-02, 3.6D-01, -5.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.227489 1 C s 53 -2.170222 2 C dxx
10 -1.907259 1 C s 139 -1.902942 9 H s
24 1.734735 1 C dxx 7 1.667303 1 C px
36 1.529212 2 C px 82 1.422425 3 C dxx
64 1.407749 3 C s 29 1.364184 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.050877D+00
MO Center= -1.4D+00, 7.0D-01, -1.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.409379 1 C pz 22 1.214605 1 C dyz
20 -0.944043 1 C dxz 89 0.869704 4 H s
99 -0.865330 5 H s 94 0.744207 4 H pz
43 -0.716822 2 C s 104 0.692622 5 H pz
72 0.668945 3 C s 90 -0.551112 4 H s
Vector 139 Occ=0.000000D+00 E= 5.063903D+00
MO Center= 3.4D-01, -7.3D-01, 8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.851921 2 C px 14 1.800511 1 C s
73 -1.237401 3 C px 66 1.181772 3 C py
130 -1.115076 8 H s 74 -1.018818 3 C py
140 0.940584 9 H s 77 -0.821882 3 C dxy
133 0.780593 8 H py 121 -0.773915 7 H s
Vector 140 Occ=0.000000D+00 E= 5.184392D+00
MO Center= 3.5D-01, -8.7D-02, 3.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.033982 2 C s 54 -2.801656 2 C dxy
37 -2.619702 2 C py 66 -2.381548 3 C py
72 -2.353911 3 C s 119 2.159238 7 H s
83 1.815530 3 C dxy 139 -1.612824 9 H s
39 -1.550181 2 C s 65 1.513587 3 C px
Vector 141 Occ=0.000000D+00 E= 5.222291D+00
MO Center= -3.3D-01, -3.8D-02, -5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.584899 2 C dyy 119 -2.274264 7 H s
82 -2.031884 3 C dxx 54 2.000773 2 C dxy
35 1.634613 2 C s 72 1.513506 3 C s
8 1.397457 1 C py 43 -1.386170 2 C s
64 -1.371374 3 C s 45 1.364429 2 C py
Vector 142 Occ=0.000000D+00 E= 8.655247D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.378992 3 C s 43 5.343103 2 C s
39 -4.743608 2 C s 35 -4.431941 2 C s
68 -3.486008 3 C s 14 -2.767851 1 C s
72 -2.373244 3 C s 76 2.295418 3 C dxx
79 2.265911 3 C dyy 81 2.271311 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812684D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.156758 1 C s 6 6.663147 1 C s
21 -3.165591 1 C dyy 23 -3.175208 1 C dzz
18 -3.131308 1 C dxx 27 -2.504002 1 C dyy
24 -2.395912 1 C dxx 29 -2.403093 1 C dzz
43 -2.255453 2 C s 14 1.866391 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948620D+00
MO Center= 6.2D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.761425 2 C s 68 -5.901122 3 C s
35 4.404289 2 C s 64 -4.262087 3 C s
43 -3.752851 2 C s 72 3.764878 3 C s
50 -2.317101 2 C dyy 52 -2.307032 2 C dzz
47 -2.272930 2 C dxx 79 2.193038 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465766D+01
MO Center= 6.8D-01, -2.6D-01, 8.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.179128 2 C s 64 -5.097605 3 C s
39 -4.992021 2 C s 68 -4.772679 3 C s
35 -3.397166 2 C s 14 -3.327351 1 C s
60 3.339550 3 C s 31 2.811201 2 C s
72 -2.190044 3 C s 53 2.007939 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532455D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.672880 1 C s 6 5.678939 1 C s
2 -4.383092 1 C s 39 -3.586302 2 C s
27 -2.772082 1 C dyy 23 -2.691986 1 C dzz
21 -2.672096 1 C dyy 18 -2.630602 1 C dxx
24 -2.614596 1 C dxx 29 -2.584377 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561294D+01
MO Center= 5.9D-01, -1.3D-01, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.825258 2 C s 68 -6.687291 3 C s
43 -5.491213 2 C s 72 4.887573 3 C s
35 4.169996 2 C s 64 -3.655261 3 C s
31 -3.354544 2 C s 60 3.013856 3 C s
53 -2.491050 2 C dxx 58 -2.262591 2 C dzz
center of mass
--------------
x = 0.05165996 y = -0.00375164 z = 0.00455988
moments of inertia (a.u.)
------------------
69.556308562488 59.741072120542 -19.318194196974
59.741072120542 165.146875199786 9.845187064425
-19.318194196974 9.845187064425 218.414607892047
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.138337 -0.069168 -0.069168 -0.000000
1 0 1 0 0.093838 0.046919 0.046919 0.000000
1 0 0 1 -0.012363 -0.006182 -0.006182 0.000000
2 2 0 0 -14.574933 -58.008589 -58.008589 101.442244
2 1 1 0 0.025809 17.855414 17.855414 -35.685019
2 1 0 1 0.196982 -5.953906 -5.953906 12.104795
2 0 2 0 -14.240887 -28.902199 -28.902199 43.563510
2 0 1 1 -0.145201 3.020500 3.020500 -6.186201
2 0 0 2 -16.387322 -11.756439 -11.756439 7.125555
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218268 0.719383 -0.272726 -0.000004 0.000033 -0.000077
2 C 0.598189 0.662765 0.009224 0.000062 0.000056 -0.000167
3 C 1.984957 -1.408645 0.295709 0.000024 -0.000037 0.000083
4 H -2.779582 1.767107 -1.960462 -0.000120 0.000190 0.000140
5 H -3.097767 1.673256 1.334599 0.000115 -0.000225 0.000125
6 H -3.003847 -1.179994 -0.398505 0.000002 -0.000004 -0.000182
7 H 1.542064 2.484797 -0.011217 0.000004 -0.000066 -0.000177
8 H 1.134991 -3.270751 0.332182 -0.000018 0.000023 0.000146
9 H 4.014867 -1.315425 0.510161 -0.000063 0.000029 0.000108
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.08 |
----------------------------------------
| WALL | 0.01 | 0.08 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -117.95303154 0.0D+00 0.00016 0.00007 0.00000 0.00000 5.9
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49815 0.00001
2 Stretch 1 4 1.09237 0.00001
3 Stretch 1 5 1.09309 -0.00006
4 Stretch 1 6 1.08972 0.00001
5 Stretch 2 3 1.32780 -0.00001
6 Stretch 2 7 1.08593 -0.00005
7 Stretch 3 8 1.08336 -0.00001
8 Stretch 3 9 1.08129 -0.00005
9 Bend 1 2 3 125.28903 -0.00001
10 Bend 1 2 7 116.02910 0.00001
11 Bend 2 1 4 111.22836 0.00011
12 Bend 2 1 5 110.81267 -0.00012
13 Bend 2 1 6 111.53988 0.00001
14 Bend 2 3 8 121.56427 0.00000
15 Bend 2 3 9 121.55854 -0.00002
16 Bend 3 2 7 118.67960 -0.00000
17 Bend 4 1 5 106.62064 0.00000
18 Bend 4 1 6 108.32886 -0.00002
19 Bend 5 1 6 108.12104 0.00002
20 Bend 8 3 9 116.87685 0.00001
21 Torsion 1 2 3 8 0.46364 -0.00004
22 Torsion 1 2 3 9 -179.31649 0.00009
23 Torsion 3 2 1 4 -126.58220 -0.00016
24 Torsion 3 2 1 5 114.99784 -0.00016
25 Torsion 3 2 1 6 -5.51676 -0.00011
26 Torsion 4 1 2 7 53.97584 -0.00010
27 Torsion 5 1 2 7 -64.44413 -0.00010
28 Torsion 6 1 2 7 175.04128 -0.00005
29 Torsion 7 2 3 8 179.89209 -0.00010
30 Torsion 7 2 3 9 0.11196 0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Time after variat. SCF: 6.3
Time prior to 1st pass: 6.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530339288 -1.89D+02 1.56D-05 7.19D-06 6.6
d= 0,ls=0.0,diis 2 -117.9530352186 -1.29D-06 3.91D-06 1.58D-07 6.8
d= 0,ls=0.0,diis 3 -117.9530352202 -1.63D-09 1.66D-06 2.32D-07 7.0
Total DFT energy = -117.953035220196
One electron energy = -297.141318574422
Coulomb energy = 126.834210055656
Exchange-Corr. energy = -18.508541822815
Nuclear repulsion energy = 70.862615121385
Numeric. integr. density = 23.999997710031
Total iterative time = 0.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017925D+01
MO Center= 3.2D-01, 3.5D-01, 5.9D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564833 2 C s 31 0.452873 2 C s
39 0.068668 2 C s 43 -0.057507 2 C s
72 0.035504 3 C s 35 0.029858 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016970D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452963 1 C s
10 0.059191 1 C s 6 0.035723 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016316D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564851 3 C s 60 0.452961 3 C s
68 0.057728 3 C s 64 0.036854 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910987D-01
MO Center= 8.0D-02, 6.1D-02, 4.1D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343846 2 C s 64 0.256348 3 C s
6 0.252762 1 C s 39 0.139799 2 C s
31 -0.128666 2 C s 68 0.098160 3 C s
60 -0.096667 3 C s 2 -0.093477 1 C s
30 -0.086648 2 C s 10 0.079731 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898855D-01
MO Center= -2.6D-01, 1.3D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341948 1 C s 64 -0.307023 3 C s
10 0.148799 1 C s 2 -0.126124 1 C s
68 -0.118382 3 C s 36 -0.111896 2 C px
60 0.110447 3 C s 1 -0.084147 1 C s
89 0.083562 4 H s 99 0.082300 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579047D-01
MO Center= 3.8D-01, -8.1D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300927 2 C s 64 -0.232577 3 C s
119 0.140307 7 H s 39 0.132596 2 C s
6 -0.129860 1 C s 129 -0.116710 8 H s
66 0.114990 3 C py 118 0.114513 7 H s
68 -0.110352 3 C s 31 -0.101683 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717457D-01
MO Center= 4.5D-01, -6.8D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204358 3 C px 139 0.171870 9 H s
37 0.158813 2 C py 61 0.151007 3 C px
8 0.126665 1 C py 138 0.125201 9 H s
119 0.121918 7 H s 33 0.117427 2 C py
69 0.097622 3 C px 7 -0.091745 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268238D-01
MO Center= 2.1D-02, -3.9D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225562 3 C py 129 -0.182080 8 H s
36 0.175157 2 C px 62 0.165861 3 C py
7 -0.160962 1 C px 109 0.132253 6 H s
128 -0.125232 8 H s 32 0.122849 2 C px
37 -0.120891 2 C py 70 0.117453 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170645D-01
MO Center= -1.2D+00, 5.6D-01, -1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276486 1 C pz 99 0.204565 5 H s
5 0.197111 1 C pz 89 -0.184893 4 H s
13 0.166019 1 C pz 98 0.143819 5 H s
88 -0.129770 4 H s 38 0.106608 2 C pz
100 0.092295 5 H s 90 -0.085326 4 H s
Vector 10 Occ=2.000000D+00 E=-3.769952D-01
MO Center= -5.5D-01, 1.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226636 1 C py 109 -0.180518 6 H s
4 0.163370 1 C py 65 -0.152544 3 C px
12 0.150086 1 C py 89 0.137729 4 H s
37 -0.132873 2 C py 108 -0.124010 6 H s
139 -0.117143 9 H s 61 -0.111130 3 C px
Vector 11 Occ=2.000000D+00 E=-3.501502D-01
MO Center= 3.5D-01, -5.9D-02, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178661 1 C px 119 -0.176359 7 H s
36 -0.171181 2 C px 129 -0.146000 8 H s
139 0.138430 9 H s 118 -0.130369 7 H s
37 -0.126983 2 C py 3 0.123616 1 C px
65 0.123453 3 C px 32 -0.117467 2 C px
Vector 12 Occ=2.000000D+00 E=-2.630950D-01
MO Center= 5.3D-01, -1.7D-01, 7.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274294 3 C pz 38 0.252601 2 C pz
71 0.235740 3 C pz 42 0.210057 2 C pz
63 0.183162 3 C pz 34 0.167277 2 C pz
99 -0.099474 5 H s 89 0.089562 4 H s
100 -0.083819 5 H s 9 -0.078616 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.688374D-03
MO Center= -6.1D-01, 5.3D-01, -5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.147024 1 C s 43 -3.701888 2 C s
72 2.450665 3 C s 44 1.835296 2 C px
121 -1.650471 7 H s 45 1.286348 2 C py
101 -1.040481 5 H s 131 -1.034035 8 H s
91 -1.026618 4 H s 111 -0.971156 6 H s
Vector 14 Occ=0.000000D+00 E= 7.128820D-04
MO Center= 5.6D-01, -3.2D-01, 6.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.864828 2 C pz 75 -0.791899 3 C pz
72 -0.532720 3 C s 101 -0.515316 5 H s
43 0.476652 2 C s 42 0.424926 2 C pz
91 0.411583 4 H s 71 -0.356599 3 C pz
38 0.275476 2 C pz 14 -0.252932 1 C s
Vector 15 Occ=0.000000D+00 E= 1.555989D-02
MO Center= 4.9D-01, 3.2D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.070291 1 C s 121 2.234679 7 H s
43 -1.843872 2 C s 141 1.804888 9 H s
72 -1.633877 3 C s 111 -1.635988 6 H s
45 -0.847635 2 C py 101 -0.669587 5 H s
73 -0.636668 3 C px 91 -0.620255 4 H s
Vector 16 Occ=0.000000D+00 E= 1.734176D-02
MO Center= 4.9D-01, -1.1D+00, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.994830 3 C s 43 -4.317501 2 C s
131 -2.547115 8 H s 141 -1.151660 9 H s
91 1.114254 4 H s 121 0.997298 7 H s
101 0.905877 5 H s 73 -0.524095 3 C px
45 0.495928 2 C py 15 0.481732 1 C px
Vector 17 Occ=0.000000D+00 E= 3.506508D-02
MO Center= -1.4D+00, 1.5D+00, 7.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.644340 5 H s 91 -3.280611 4 H s
43 -1.705511 2 C s 72 1.673865 3 C s
17 -1.605921 1 C pz 45 0.661203 2 C py
46 0.462628 2 C pz 73 -0.458884 3 C px
111 -0.418231 6 H s 14 0.282217 1 C s
Vector 18 Occ=0.000000D+00 E= 4.486978D-02
MO Center= 7.4D-01, -8.4D-02, 5.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.695964 9 H s 121 5.333479 7 H s
131 4.340864 8 H s 73 3.797020 3 C px
45 -3.086241 2 C py 44 -2.869339 2 C px
74 2.282298 3 C py 43 -2.256342 2 C s
91 -1.620210 4 H s 101 -1.367839 5 H s
Vector 19 Occ=0.000000D+00 E= 5.576766D-02
MO Center= -9.2D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.567380 6 H s 131 -4.083671 8 H s
72 -3.792841 3 C s 43 3.257889 2 C s
91 -2.351094 4 H s 141 2.177742 9 H s
16 2.089305 1 C py 101 -1.856577 5 H s
74 -1.793799 3 C py 44 1.708896 2 C px
Vector 20 Occ=0.000000D+00 E= 7.872030D-02
MO Center= -4.1D-01, 1.3D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.938673 2 C s 72 -11.157994 3 C s
14 -7.673458 1 C s 45 -4.947559 2 C py
121 4.485360 7 H s 15 -3.348961 1 C px
16 3.067988 1 C py 73 2.662855 3 C px
44 -2.514113 2 C px 101 -2.132155 5 H s
Vector 21 Occ=0.000000D+00 E= 8.759396D-02
MO Center= 5.9D-01, -4.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.266443 2 C s 72 -3.023776 3 C s
14 -2.080539 1 C s 91 -1.870986 4 H s
101 1.444169 5 H s 45 -1.417562 2 C py
73 1.050258 3 C px 121 1.054839 7 H s
75 -0.969363 3 C pz 17 -0.696772 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.275227D-02
MO Center= -7.5D-01, -1.5D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.089688 2 C s 72 -4.685715 3 C s
17 -3.813656 1 C pz 46 2.538852 2 C pz
91 -2.343587 4 H s 14 -2.282644 1 C s
45 -1.989676 2 C py 101 1.655791 5 H s
73 1.165586 3 C px 90 -1.166832 4 H s
Vector 23 Occ=0.000000D+00 E= 9.854913D-02
MO Center= -3.8D-01, 1.1D+00, -4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.617139 2 C s 14 -17.742693 1 C s
72 -11.508679 3 C s 45 -5.785140 2 C py
73 5.793570 3 C px 44 -5.622518 2 C px
15 -5.231832 1 C px 121 5.237076 7 H s
141 -4.722092 9 H s 131 3.742315 8 H s
Vector 24 Occ=0.000000D+00 E= 1.116707D-01
MO Center= 6.0D-01, -1.3D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.009309 2 C s 14 -11.756194 1 C s
44 -5.759403 2 C px 73 4.507041 3 C px
72 -4.473982 3 C s 74 -2.496780 3 C py
121 2.306521 7 H s 111 2.223050 6 H s
141 -2.037871 9 H s 15 -2.018738 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218410D-01
MO Center= -8.6D-01, 5.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.310169 1 C s 72 4.310186 3 C s
43 -3.717353 2 C s 111 -3.547921 6 H s
44 3.447054 2 C px 91 -2.674848 4 H s
45 2.657014 2 C py 101 -2.491977 5 H s
141 -2.266105 9 H s 121 -2.155681 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377883D-01
MO Center= 3.0D-01, 1.2D-01, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.677479 1 C s 72 -14.497364 3 C s
44 11.654282 2 C px 15 6.677327 1 C px
74 -5.940028 3 C py 121 -5.275388 7 H s
101 2.684371 5 H s 16 -2.510944 1 C py
91 2.440999 4 H s 131 -2.109447 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383050D-01
MO Center= 2.1D-01, -2.8D-01, 3.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.085621 1 C s 72 -7.078816 3 C s
43 -6.949765 2 C s 44 6.410131 2 C px
74 -5.078458 3 C py 131 -4.821848 8 H s
111 -3.620314 6 H s 15 3.040468 1 C px
121 3.043555 7 H s 141 2.254521 9 H s
Vector 28 Occ=0.000000D+00 E= 1.451180D-01
MO Center= 2.2D-01, -3.5D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.566000 3 C s 91 4.248603 4 H s
101 -3.450134 5 H s 131 -3.171434 8 H s
43 -2.905278 2 C s 17 2.556518 1 C pz
111 2.158873 6 H s 141 -2.007487 9 H s
46 1.817144 2 C pz 68 -1.811780 3 C s
Vector 29 Occ=0.000000D+00 E= 1.461287D-01
MO Center= 5.0D-01, -1.1D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.506528 3 C s 43 -6.333664 2 C s
131 -6.105181 8 H s 44 3.680228 2 C px
111 3.695261 6 H s 101 2.878008 5 H s
68 -2.746367 3 C s 74 -2.557531 3 C py
15 2.275271 1 C px 91 -2.029909 4 H s
Vector 30 Occ=0.000000D+00 E= 1.598548D-01
MO Center= 7.4D-01, 3.0D-01, 6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.466298 3 C s 45 11.120326 2 C py
73 -9.825513 3 C px 14 -9.667055 1 C s
121 -9.590682 7 H s 141 9.101566 9 H s
131 -5.925966 8 H s 43 4.134663 2 C s
15 -3.465625 1 C px 16 -3.035379 1 C py
Vector 31 Occ=0.000000D+00 E= 1.668355D-01
MO Center= -4.4D-01, 4.9D-02, 4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.405256 3 C s 43 -38.486574 2 C s
45 17.184417 2 C py 44 -16.527690 2 C px
74 14.550315 3 C py 14 -12.931093 1 C s
111 -10.729777 6 H s 16 -8.295936 1 C py
131 7.502905 8 H s 15 -4.744915 1 C px
Vector 32 Occ=0.000000D+00 E= 1.870156D-01
MO Center= -1.1D+00, 8.6D-01, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.173500 2 C s 91 3.095769 4 H s
72 -2.864608 3 C s 90 -2.543788 4 H s
101 -2.186078 5 H s 131 1.812113 8 H s
100 1.800384 5 H s 13 -1.754598 1 C pz
73 1.489045 3 C px 141 -1.279312 9 H s
Vector 33 Occ=0.000000D+00 E= 1.973830D-01
MO Center= 5.9D-02, -1.1D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.254365 3 C s 43 -16.464040 2 C s
14 -7.563818 1 C s 73 -6.521009 3 C px
44 -5.917228 2 C px 45 4.841679 2 C py
141 4.075593 9 H s 74 3.029674 3 C py
131 -2.812724 8 H s 15 -2.460402 1 C px
Vector 34 Occ=0.000000D+00 E= 2.083538D-01
MO Center= 1.5D-01, -2.6D-01, 2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.349461 1 C s 43 -26.287875 2 C s
44 16.574787 2 C px 15 10.125571 1 C px
74 -5.493630 3 C py 131 -4.065907 8 H s
72 -3.970305 3 C s 68 3.844708 3 C s
130 -3.549103 8 H s 45 -2.052237 2 C py
Vector 35 Occ=0.000000D+00 E= 2.243289D-01
MO Center= 3.3D-01, -9.5D-04, 3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.782617 2 C s 72 -58.224861 3 C s
45 -20.677948 2 C py 14 -19.985081 1 C s
74 -10.873125 3 C py 73 6.638187 3 C px
121 6.566591 7 H s 16 5.992636 1 C py
15 -4.420958 1 C px 39 -4.419643 2 C s
Vector 36 Occ=0.000000D+00 E= 2.612699D-01
MO Center= -4.2D-02, 2.5D-01, -5.1D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.735848 1 C s 44 15.345462 2 C px
72 -11.429029 3 C s 74 -6.982430 3 C py
121 -6.767869 7 H s 15 6.436228 1 C px
73 -6.327959 3 C px 131 -5.804935 8 H s
141 5.823458 9 H s 43 -5.013460 2 C s
Vector 37 Occ=0.000000D+00 E= 2.906574D-01
MO Center= -1.2D+00, 2.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.045221 1 C s 72 -22.096613 3 C s
45 -8.687253 2 C py 10 7.803238 1 C s
73 6.961614 3 C px 100 -5.418726 5 H s
39 -5.188231 2 C s 90 -5.171011 4 H s
44 4.429376 2 C px 110 -4.433861 6 H s
Vector 38 Occ=0.000000D+00 E= 3.502142D-01
MO Center= 3.4D-01, -1.8D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.975116 2 C s 14 19.236439 1 C s
72 16.211519 3 C s 45 13.549854 2 C py
73 -13.267695 3 C px 44 12.306644 2 C px
121 -8.820886 7 H s 141 7.260002 9 H s
131 -6.992718 8 H s 10 5.606520 1 C s
Vector 39 Occ=0.000000D+00 E= 3.761975D-01
MO Center= 2.8D-01, -2.8D-01, 2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.101712 3 C s 68 8.670466 3 C s
39 -7.439951 2 C s 14 5.983416 1 C s
44 5.253402 2 C px 74 -4.422099 3 C py
43 4.313276 2 C s 41 3.907879 2 C py
70 3.900025 3 C py 45 -2.964150 2 C py
Vector 40 Occ=0.000000D+00 E= 4.061044D-01
MO Center= 2.8D-01, -1.5D-01, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.463205 2 C s 68 -6.578821 3 C s
14 -5.959314 1 C s 72 -5.639023 3 C s
45 -4.138637 2 C py 44 -2.699828 2 C px
15 -2.469842 1 C px 121 2.294627 7 H s
64 2.228515 3 C s 39 -1.938744 2 C s
Vector 41 Occ=0.000000D+00 E= 4.334063D-01
MO Center= -9.7D-01, 1.4D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.454113 2 C s 14 -5.784575 1 C s
39 -3.538041 2 C s 100 2.644784 5 H s
10 -2.490702 1 C s 17 -2.485221 1 C pz
73 -2.159244 3 C px 141 2.045617 9 H s
74 -1.587234 3 C py 130 -1.572498 8 H s
Vector 42 Occ=0.000000D+00 E= 4.398396D-01
MO Center= -3.8D-01, 1.3D-01, 9.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.480045 2 C s 14 -11.499441 1 C s
72 -9.546860 3 C s 10 -5.531618 1 C s
74 -4.062251 3 C py 39 -3.419666 2 C s
131 -3.048136 8 H s 141 2.995406 9 H s
90 2.969950 4 H s 130 -2.432285 8 H s
Vector 43 Occ=0.000000D+00 E= 4.594142D-01
MO Center= 7.8D-01, 2.3D-01, 7.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.692719 1 C s 39 -6.630111 2 C s
43 3.455272 2 C s 121 -3.440845 7 H s
120 -3.365732 7 H s 44 3.082622 2 C px
10 2.511495 1 C s 45 2.378933 2 C py
72 2.271747 3 C s 140 -2.005040 9 H s
Vector 44 Occ=0.000000D+00 E= 4.761816D-01
MO Center= -9.1D-01, 2.6D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.560262 3 C s 43 9.943948 2 C s
45 -6.960646 2 C py 16 5.243385 1 C py
111 4.948339 6 H s 68 -4.721614 3 C s
74 -4.400731 3 C py 44 4.189341 2 C px
131 -3.971876 8 H s 10 -3.735345 1 C s
Vector 45 Occ=0.000000D+00 E= 5.059676D-01
MO Center= -4.7D-01, 2.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.754069 2 C s 72 -6.775203 3 C s
10 -3.393963 1 C s 13 1.788167 1 C pz
45 -1.770396 2 C py 14 -1.593643 1 C s
90 1.450386 4 H s 39 1.240713 2 C s
91 -1.166469 4 H s 6 1.101240 1 C s
Vector 46 Occ=0.000000D+00 E= 5.102328D-01
MO Center= 1.5D-01, -8.5D-02, 2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.294164 1 C s 43 -12.135980 2 C s
72 9.764591 3 C s 39 -5.461574 2 C s
14 5.108123 1 C s 6 -4.158420 1 C s
130 -2.717566 8 H s 27 -2.289059 1 C dyy
120 2.276120 7 H s 29 -2.158208 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.279663D-01
MO Center= 5.5D-01, -1.5D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.076554 3 C s 45 1.022562 2 C py
13 0.940492 1 C pz 72 0.901092 3 C s
17 -0.727931 1 C pz 101 0.713858 5 H s
90 0.655397 4 H s 91 -0.609445 4 H s
84 -0.589960 3 C dxz 14 -0.543219 1 C s
Vector 48 Occ=0.000000D+00 E= 5.388584D-01
MO Center= 2.6D-01, -5.8D-01, 8.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.058018 3 C s 68 -11.303012 3 C s
39 8.946672 2 C s 43 -8.136656 2 C s
10 -4.725393 1 C s 64 3.587007 3 C s
44 -3.509663 2 C px 35 -3.025256 2 C s
14 -2.988022 1 C s 121 2.638443 7 H s
Vector 49 Occ=0.000000D+00 E= 5.528193D-01
MO Center= 5.9D-01, 1.4D-03, 9.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.689812 2 C s 72 -12.578723 3 C s
10 7.186352 1 C s 68 -6.277426 3 C s
14 -3.895822 1 C s 140 3.650974 9 H s
39 -3.555034 2 C s 45 -3.560943 2 C py
74 -2.725740 3 C py 6 -2.388734 1 C s
Vector 50 Occ=0.000000D+00 E= 5.600526D-01
MO Center= -1.0D-01, -6.1D-02, 2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.368466 1 C s 43 -2.516463 2 C s
100 -2.438337 5 H s 39 2.412776 2 C s
101 2.404361 5 H s 13 2.124027 1 C pz
10 1.975028 1 C s 44 1.763070 2 C px
71 1.283653 3 C pz 91 -1.268593 4 H s
Vector 51 Occ=0.000000D+00 E= 5.629305D-01
MO Center= -5.8D-01, 5.2D-01, -4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.546715 1 C s 44 7.902337 2 C px
72 -7.641145 3 C s 10 5.238322 1 C s
68 4.405184 3 C s 43 -3.958212 2 C s
15 3.904952 1 C px 39 3.881009 2 C s
74 -3.226291 3 C py 90 -3.016760 4 H s
Vector 52 Occ=0.000000D+00 E= 5.862307D-01
MO Center= -5.6D-01, -5.7D-01, -7.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.489772 2 C s 72 -14.996538 3 C s
10 -10.490755 1 C s 45 -5.518928 2 C py
14 -5.317902 1 C s 68 4.848761 3 C s
110 4.488002 6 H s 39 -3.401068 2 C s
6 2.880020 1 C s 131 2.482910 8 H s
Vector 53 Occ=0.000000D+00 E= 6.003683D-01
MO Center= -4.9D-02, 1.9D-01, 9.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.552882 2 C s 72 -2.282705 3 C s
101 -2.187413 5 H s 39 -2.152633 2 C s
91 2.103495 4 H s 13 -2.037528 1 C pz
71 1.346215 3 C pz 14 -1.316314 1 C s
42 -1.301861 2 C pz 90 -1.243162 4 H s
Vector 54 Occ=0.000000D+00 E= 6.074455D-01
MO Center= -2.1D-01, 1.6D-01, -1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.048871 2 C s 72 -19.742636 3 C s
39 -15.568877 2 C s 10 10.345036 1 C s
45 -6.259889 2 C py 14 -4.040280 1 C s
68 4.005723 3 C s 35 3.850918 2 C s
15 -3.424141 1 C px 11 3.405143 1 C px
Vector 55 Occ=0.000000D+00 E= 6.416596D-01
MO Center= 4.4D-01, 6.5D-02, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.235636 1 C s 13 1.866484 1 C pz
43 1.698987 2 C s 72 -1.675065 3 C s
39 -1.664145 2 C s 100 -1.649858 5 H s
42 -1.013716 2 C pz 14 0.789973 1 C s
6 -0.589244 1 C s 46 0.565179 2 C pz
Vector 56 Occ=0.000000D+00 E= 6.756413D-01
MO Center= 5.0D-01, -9.8D-02, 4.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.956965 2 C s 14 1.868683 1 C s
42 -1.279856 2 C pz 13 1.247834 1 C pz
39 1.132340 2 C s 10 -0.925016 1 C s
44 0.843521 2 C px 72 0.847669 3 C s
28 0.695035 1 C dyz 46 0.680267 2 C pz
Vector 57 Occ=0.000000D+00 E= 6.880964D-01
MO Center= 8.3D-01, -2.5D-01, 8.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.373537 1 C s 43 -16.184922 2 C s
44 11.212011 2 C px 73 -9.119529 3 C px
45 8.786325 2 C py 72 8.220102 3 C s
120 -6.454471 7 H s 121 -5.929906 7 H s
130 -5.806760 8 H s 131 -4.577528 8 H s
Vector 58 Occ=0.000000D+00 E= 7.045686D-01
MO Center= -8.6D-01, 2.4D-01, -8.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.166318 1 C s 10 -10.054382 1 C s
72 -8.424158 3 C s 43 -8.088172 2 C s
44 5.177702 2 C px 15 4.586842 1 C px
40 -4.558177 2 C px 11 -4.029897 1 C px
45 -3.891552 2 C py 39 3.787549 2 C s
Vector 59 Occ=0.000000D+00 E= 7.246733D-01
MO Center= 7.2D-01, -2.0D-01, 7.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.663565 3 C s 43 22.587977 2 C s
39 -15.712315 2 C s 68 15.582864 3 C s
45 -7.561153 2 C py 74 -6.824326 3 C py
41 6.757500 2 C py 70 6.599714 3 C py
44 5.827850 2 C px 40 -5.259439 2 C px
Vector 60 Occ=0.000000D+00 E= 7.818851D-01
MO Center= -2.0D-01, 3.8D-01, -8.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.458808 1 C s 72 -4.422867 3 C s
41 3.915494 2 C py 43 -3.607593 2 C s
45 -2.966981 2 C py 68 2.947370 3 C s
119 -2.313100 7 H s 12 -2.120248 1 C py
39 1.971752 2 C s 121 1.880955 7 H s
Vector 61 Occ=0.000000D+00 E= 7.990707D-01
MO Center= 2.6D-01, -2.4D-01, -7.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.433092 2 C s 10 -4.898268 1 C s
69 4.109646 3 C px 72 3.929789 3 C s
40 -3.806876 2 C px 43 -3.755179 2 C s
68 -3.614550 3 C s 41 -3.402515 2 C py
73 -2.853958 3 C px 45 2.359399 2 C py
Vector 62 Occ=0.000000D+00 E= 8.592300D-01
MO Center= -1.4D+00, 3.5D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.793995 3 C px 40 0.722084 2 C px
117 -0.699643 6 H pz 41 0.691220 2 C py
106 -0.662929 5 H py 96 0.648268 4 H py
14 0.641660 1 C s 10 0.627076 1 C s
72 -0.617391 3 C s 68 0.486456 3 C s
Vector 63 Occ=0.000000D+00 E= 9.144555D-01
MO Center= 1.0D+00, -9.6D-01, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.043343 1 C s 69 3.747111 3 C px
40 -3.624835 2 C px 43 -3.387560 2 C s
44 2.892802 2 C px 70 2.218245 3 C py
39 1.948917 2 C s 72 -1.854774 3 C s
139 -1.809154 9 H s 11 -1.496518 1 C px
Vector 64 Occ=0.000000D+00 E= 9.331309D-01
MO Center= 1.1D-01, 1.0D-01, 6.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.290832 2 C pz 68 -1.162237 3 C s
71 -1.073238 3 C pz 10 0.894368 1 C s
86 -0.867835 3 C dyz 147 0.827903 9 H pz
40 0.761386 2 C px 89 -0.616052 4 H s
57 -0.608902 2 C dyz 72 0.584616 3 C s
Vector 65 Occ=0.000000D+00 E= 9.416190D-01
MO Center= 2.9D-01, -4.3D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.901625 1 C s 72 6.267087 3 C s
39 -5.883959 2 C s 40 5.797463 2 C px
11 3.209159 1 C px 45 3.154753 2 C py
14 -1.985290 1 C s 120 -1.873684 7 H s
69 -1.723908 3 C px 43 -1.467249 2 C s
Vector 66 Occ=0.000000D+00 E= 1.005537D+00
MO Center= 1.7D-01, -1.3D-01, 5.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.453569 1 C dyz 89 1.071650 4 H s
99 -0.860589 5 H s 26 -0.838125 1 C dxz
14 0.770132 1 C s 137 -0.773891 8 H pz
86 -0.745894 3 C dyz 71 0.688452 3 C pz
57 0.678452 2 C dyz 147 -0.676311 9 H pz
Vector 67 Occ=0.000000D+00 E= 1.012412D+00
MO Center= 5.5D-01, -6.6D-02, 5.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.690221 2 C pz 71 -1.358736 3 C pz
10 1.198572 1 C s 127 -1.121356 7 H pz
39 -1.087727 2 C s 137 0.975960 8 H pz
13 -0.851535 1 C pz 84 0.535922 3 C dxz
26 -0.474791 1 C dxz 41 0.416663 2 C py
Vector 68 Occ=0.000000D+00 E= 1.054795D+00
MO Center= -3.7D-02, -2.0D-03, -2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.822770 2 C s 10 -7.717891 1 C s
41 -4.509408 2 C py 35 -3.669239 2 C s
43 -2.904153 2 C s 68 -2.665663 3 C s
6 2.606292 1 C s 72 2.436797 3 C s
58 -2.347150 2 C dzz 27 2.153894 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.095619D+00
MO Center= -7.9D-01, 4.0D-02, -9.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.116520 2 C s 72 -6.329786 3 C s
14 -4.530071 1 C s 45 -3.774064 2 C py
12 -3.445647 1 C py 39 -3.459879 2 C s
68 -2.448684 3 C s 16 2.401729 1 C py
111 2.181160 6 H s 41 2.128783 2 C py
Vector 70 Occ=0.000000D+00 E= 1.106764D+00
MO Center= -2.1D-01, -1.5D-01, -3.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.464789 1 C pz 43 -1.827645 2 C s
99 -1.738459 5 H s 89 1.653782 4 H s
39 1.607282 2 C s 28 1.536401 1 C dyz
86 1.355502 3 C dyz 42 -1.339981 2 C pz
84 -1.314970 3 C dxz 72 1.267627 3 C s
Vector 71 Occ=0.000000D+00 E= 1.135950D+00
MO Center= 3.1D-02, -2.3D-01, 2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.195786 1 C s 43 -5.422706 2 C s
68 4.148245 3 C s 40 -3.734028 2 C px
70 3.644949 3 C py 44 2.795410 2 C px
41 2.764860 2 C py 35 -2.301037 2 C s
12 -2.132705 1 C py 10 -2.062306 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161104D+00
MO Center= -4.0D-01, -4.1D-02, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.766075 1 C pz 43 2.311181 2 C s
72 -1.768923 3 C s 84 1.401774 3 C dxz
14 -1.290312 1 C s 26 1.108625 1 C dxz
12 1.068431 1 C py 55 1.014344 2 C dxz
99 -0.943985 5 H s 100 -0.885905 5 H s
Vector 73 Occ=0.000000D+00 E= 1.175411D+00
MO Center= -8.4D-01, 2.2D-01, -6.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.879009 2 C s 72 -5.153345 3 C s
10 -4.823033 1 C s 11 -3.901675 1 C px
35 2.828147 2 C s 56 2.437743 2 C dyy
64 -2.382222 3 C s 14 -2.089475 1 C s
41 -1.979276 2 C py 53 1.822670 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.195461D+00
MO Center= -2.8D-01, 1.2D-01, 3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.656398 1 C s 68 4.140247 3 C s
39 -2.736396 2 C s 12 -2.716522 1 C py
64 -2.126925 3 C s 45 2.050019 2 C py
82 -1.968097 3 C dxx 120 -1.827577 7 H s
14 1.648832 1 C s 72 1.623265 3 C s
Vector 75 Occ=0.000000D+00 E= 1.237548D+00
MO Center= -6.6D-02, 7.9D-02, 2.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.781753 3 C s 39 -3.194903 2 C s
64 -2.938245 3 C s 69 -2.110279 3 C px
85 -2.055438 3 C dyy 82 -1.872012 3 C dxx
41 1.798174 2 C py 87 -1.724714 3 C dzz
86 -1.663807 3 C dyz 99 -1.386818 5 H s
Vector 76 Occ=0.000000D+00 E= 1.256759D+00
MO Center= 1.3D-01, 5.2D-02, -2.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.760666 3 C s 64 -3.134956 3 C s
39 -2.457929 2 C s 69 -2.375875 3 C px
10 -2.174260 1 C s 87 -2.160943 3 C dzz
85 -2.104448 3 C dyy 82 -2.001216 3 C dxx
41 1.938383 2 C py 72 -1.637353 3 C s
Vector 77 Occ=0.000000D+00 E= 1.298250D+00
MO Center= 2.9D-01, -1.1D-01, 4.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.208464 3 C s 72 -7.540786 3 C s
10 -6.624150 1 C s 43 5.946489 2 C s
39 -5.106724 2 C s 40 -3.599211 2 C px
11 -3.395237 1 C px 70 3.227880 3 C py
41 2.578233 2 C py 35 2.188590 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302698D+00
MO Center= -3.7D-01, 7.6D-01, -9.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.015430 1 C s 40 7.302628 2 C px
72 6.681028 3 C s 68 -6.401097 3 C s
43 -4.682482 2 C s 41 -2.179661 2 C py
70 -2.183911 3 C py 11 2.117291 1 C px
44 -1.972740 2 C px 45 1.836171 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386603D+00
MO Center= -1.5D-02, 3.3D-02, -7.9D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.303439 2 C s 43 -17.663154 2 C s
72 13.695712 3 C s 68 -8.522618 3 C s
41 -4.486013 2 C py 35 -4.109971 2 C s
58 -3.680413 2 C dzz 45 3.276602 2 C py
56 -2.984862 2 C dyy 74 2.945507 3 C py
Vector 80 Occ=0.000000D+00 E= 1.390912D+00
MO Center= -4.9D-01, 4.8D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.485703 1 C pz 57 1.885445 2 C dyz
90 1.751829 4 H s 100 -1.685306 5 H s
84 -1.618687 3 C dxz 99 -1.474448 5 H s
89 1.455141 4 H s 43 1.352739 2 C s
9 1.318984 1 C pz 39 -1.315532 2 C s
Vector 81 Occ=0.000000D+00 E= 1.412172D+00
MO Center= -4.6D-01, 1.7D-01, 3.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.937486 3 C s 43 -4.966595 2 C s
10 -3.067695 1 C s 109 -2.890194 6 H s
44 -2.821195 2 C px 27 2.677244 1 C dyy
74 2.372716 3 C py 6 2.292516 1 C s
12 -2.293190 1 C py 24 2.058684 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.425846D+00
MO Center= 3.6D-01, 9.6D-02, 4.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.178484 3 C s 72 -4.343457 3 C s
43 3.855084 2 C s 70 3.723607 3 C py
41 3.469966 2 C py 10 -2.826548 1 C s
83 -2.381024 3 C dxy 129 2.157893 8 H s
39 -1.965962 2 C s 40 -1.827610 2 C px
Vector 83 Occ=0.000000D+00 E= 1.442218D+00
MO Center= -7.9D-01, 1.1D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.355787 1 C dyz 99 -2.474043 5 H s
89 2.346335 4 H s 57 -2.280753 2 C dyz
13 1.971861 1 C pz 55 1.481694 2 C dxz
68 -1.291308 3 C s 86 -1.279731 3 C dyz
91 -1.212454 4 H s 10 -1.160451 1 C s
Vector 84 Occ=0.000000D+00 E= 1.450437D+00
MO Center= -4.0D-01, -2.6D-01, -2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.444058 1 C s 39 -7.258047 2 C s
72 -5.334082 3 C s 43 4.951661 2 C s
29 -4.708515 1 C dzz 6 -4.177513 1 C s
68 3.810139 3 C s 24 -3.479058 1 C dxx
89 2.441974 4 H s 44 2.409609 2 C px
Vector 85 Occ=0.000000D+00 E= 1.478555D+00
MO Center= 5.3D-01, -4.1D-01, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.685357 3 C s 10 9.043337 1 C s
72 -7.275485 3 C s 39 -6.457892 2 C s
85 -4.778653 3 C dyy 64 -4.174853 3 C s
35 3.654509 2 C s 6 -3.531556 1 C s
27 -3.079615 1 C dyy 82 -3.005321 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511601D+00
MO Center= 6.0D-01, -1.1D+00, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.084762 1 C s 68 7.332605 3 C s
43 -6.306315 2 C s 44 5.965042 2 C px
130 -3.877123 8 H s 39 -3.621222 2 C s
10 3.452033 1 C s 73 -3.218712 3 C px
45 2.979011 2 C py 121 -2.851026 7 H s
Vector 87 Occ=0.000000D+00 E= 1.522297D+00
MO Center= -9.9D-02, 3.2D-01, 3.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.919209 2 C s 26 3.860189 1 C dxz
43 3.292227 2 C s 99 2.783979 5 H s
14 -2.744865 1 C s 55 2.341834 2 C dxz
45 -1.961059 2 C py 44 -1.949564 2 C px
73 1.952310 3 C px 89 -1.943927 4 H s
Vector 88 Occ=0.000000D+00 E= 1.531846D+00
MO Center= 7.2D-01, 2.9D-01, 3.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.925071 2 C s 39 9.534147 2 C s
14 7.372711 1 C s 72 6.000575 3 C s
45 5.195122 2 C py 73 -4.709754 3 C px
44 4.321248 2 C px 120 -4.146115 7 H s
121 -2.887895 7 H s 70 -2.734827 3 C py
Vector 89 Occ=0.000000D+00 E= 1.557177D+00
MO Center= -5.8D-01, -7.8D-02, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.142117 1 C s 43 -8.144864 2 C s
10 7.780271 1 C s 72 3.599850 3 C s
110 -2.920365 6 H s 39 2.844835 2 C s
129 2.570406 8 H s 139 -2.454521 9 H s
68 -2.416202 3 C s 24 -2.171733 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.596662D+00
MO Center= -8.5D-01, 1.5D-01, -8.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.095386 1 C s 72 -7.822337 3 C s
6 6.239069 1 C s 27 4.246917 1 C dyy
10 -3.855150 1 C s 29 3.567246 1 C dzz
89 -3.386556 4 H s 99 -3.027866 5 H s
45 -2.981889 2 C py 11 -2.862547 1 C px
Vector 91 Occ=0.000000D+00 E= 1.724378D+00
MO Center= -2.4D-01, 5.0D-01, -4.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.252255 1 C s 54 5.154524 2 C dxy
43 -5.026405 2 C s 25 4.479548 1 C dxy
10 -4.085772 1 C s 39 3.969591 2 C s
109 -3.509282 6 H s 6 3.013582 1 C s
56 -2.994210 2 C dyy 64 2.779361 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860331D+00
MO Center= 1.8D-01, 3.5D-02, 2.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.669374 7 H s 56 -6.923179 2 C dyy
82 6.436095 3 C dxx 10 -6.286844 1 C s
139 -6.272326 9 H s 54 -5.639496 2 C dxy
72 -3.856674 3 C s 35 -3.759648 2 C s
43 3.647059 2 C s 64 2.622158 3 C s
Vector 93 Occ=0.000000D+00 E= 1.998978D+00
MO Center= 3.9D-01, -2.6D-02, 4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.605977 2 C dxx 64 6.615749 3 C s
14 6.519197 1 C s 129 -6.318734 8 H s
6 6.125644 1 C s 10 -5.962154 1 C s
85 5.902136 3 C dyy 43 -5.609659 2 C s
82 5.566166 3 C dxx 35 -4.862577 2 C s
Vector 94 Occ=0.000000D+00 E= 2.575043D+00
MO Center= -9.2D-01, 4.3D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.584109 4 H s 99 -2.235426 5 H s
43 -1.684248 2 C s 13 1.560803 1 C pz
72 1.488404 3 C s 17 -1.081513 1 C pz
88 -1.018198 4 H s 98 0.939680 5 H s
101 0.840953 5 H s 91 -0.793575 4 H s
Vector 95 Occ=0.000000D+00 E= 2.683565D+00
MO Center= -1.0D+00, -1.7D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.696053 2 C s 109 3.720956 6 H s
68 -3.606078 3 C s 10 -2.982632 1 C s
139 -2.833491 9 H s 12 2.388947 1 C py
82 2.374150 3 C dxx 35 -2.111807 2 C s
41 -2.076911 2 C py 64 2.054960 3 C s
Vector 96 Occ=0.000000D+00 E= 2.742554D+00
MO Center= 5.5D-01, 5.0D-02, 5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.208353 7 H s 129 -3.361096 8 H s
39 3.068718 2 C s 35 -2.804006 2 C s
56 -2.643761 2 C dyy 68 -2.237031 3 C s
72 2.104566 3 C s 64 2.079619 3 C s
41 -2.019998 2 C py 6 1.879965 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761882D+00
MO Center= 3.1D-01, 9.1D-02, 1.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.600961 4 H s 99 -1.243516 5 H s
38 1.102761 2 C pz 67 0.954398 3 C pz
34 -0.899702 2 C pz 13 0.888611 1 C pz
26 -0.809801 1 C dxz 63 -0.775934 3 C pz
42 -0.666778 2 C pz 9 0.643766 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.810992D+00
MO Center= 4.8D-01, -2.5D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.439946 3 C s 139 3.528318 9 H s
14 -3.345509 1 C s 129 3.243930 8 H s
43 -2.779639 2 C s 68 -2.465370 3 C s
99 -2.209687 5 H s 45 2.193652 2 C py
89 -2.070545 4 H s 41 -1.863397 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898215D+00
MO Center= 7.2D-01, -3.3D-01, 9.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.282135 2 C pz 67 -1.256607 3 C pz
63 0.890704 3 C pz 34 -0.857893 2 C pz
86 -0.732141 3 C dyz 84 0.546241 3 C dxz
57 -0.538370 2 C dyz 26 -0.524200 1 C dxz
80 0.396123 3 C dyz 71 0.368556 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.941256D+00
MO Center= 6.3D-01, -3.9D-01, 9.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.952036 9 H s 69 -2.938860 3 C px
6 -2.711819 1 C s 109 2.607404 6 H s
39 -2.438271 2 C s 53 2.129209 2 C dxx
35 2.020874 2 C s 64 -1.923515 3 C s
119 -1.898599 7 H s 99 1.841508 5 H s
Vector 101 Occ=0.000000D+00 E= 3.049174D+00
MO Center= -3.1D-01, 8.4D-02, -4.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.175854 1 C s 43 -4.718000 2 C s
129 3.883332 8 H s 64 -3.745862 3 C s
89 3.411044 4 H s 6 -3.342494 1 C s
99 3.281907 5 H s 85 -2.963787 3 C dyy
109 2.771152 6 H s 82 -2.565634 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113560D+00
MO Center= -2.5D-01, 2.2D-01, -6.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.924006 4 H s 99 -1.532233 5 H s
13 1.357702 1 C pz 28 0.869531 1 C dyz
78 -0.806099 3 C dxz 51 -0.798187 2 C dyz
9 0.692879 1 C pz 22 -0.624631 1 C dyz
57 0.572807 2 C dyz 88 -0.554011 4 H s
Vector 103 Occ=0.000000D+00 E= 3.153911D+00
MO Center= -2.7D-01, 3.7D-02, 4.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.950662 1 C s 99 -2.259196 5 H s
119 -1.763663 7 H s 53 1.427814 2 C dxx
35 1.402570 2 C s 40 1.406822 2 C px
12 1.182747 1 C py 39 -1.144631 2 C s
109 1.091958 6 H s 139 1.077321 9 H s
Vector 104 Occ=0.000000D+00 E= 3.158617D+00
MO Center= 6.2D-01, -4.1D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.211858 3 C dyz 10 1.102570 1 C s
89 -1.028235 4 H s 26 1.002756 1 C dxz
49 0.816992 2 C dxz 119 -0.684915 7 H s
13 -0.664155 1 C pz 40 0.649956 2 C px
86 -0.629329 3 C dyz 78 0.600167 3 C dxz
Vector 105 Occ=0.000000D+00 E= 3.172698D+00
MO Center= 4.0D-01, -2.4D-01, 5.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.296601 3 C s 43 2.135131 2 C s
68 -2.111660 3 C s 82 1.914163 3 C dxx
139 -1.870933 9 H s 54 1.592577 2 C dxy
72 -1.421884 3 C s 39 -1.402423 2 C s
83 1.209741 3 C dxy 87 1.085628 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.211462D+00
MO Center= -6.2D-02, 1.3D-01, 3.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.961306 1 C s 40 3.005060 2 C px
119 -2.309811 7 H s 41 1.917261 2 C py
109 -1.710940 6 H s 70 -1.509690 3 C py
69 -1.449632 3 C px 89 -1.344316 4 H s
14 -1.292272 1 C s 11 1.256231 1 C px
Vector 107 Occ=0.000000D+00 E= 3.223810D+00
MO Center= -3.3D-01, 1.3D-01, -9.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.472193 1 C s 40 1.394440 2 C px
109 -1.016539 6 H s 28 0.969318 1 C dyz
26 -0.940762 1 C dxz 119 -0.923641 7 H s
14 -0.816728 1 C s 70 -0.761938 3 C py
20 0.744199 1 C dxz 78 0.739281 3 C dxz
Vector 108 Occ=0.000000D+00 E= 3.241352D+00
MO Center= -1.6D-01, -8.1D-02, -2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.622722 3 C s 43 -2.787089 2 C s
41 2.176631 2 C py 25 -1.935014 1 C dxy
69 -1.819109 3 C px 72 1.799784 3 C s
14 1.722150 1 C s 83 -1.500111 3 C dxy
39 -1.464207 2 C s 109 1.460684 6 H s
Vector 109 Occ=0.000000D+00 E= 3.392027D+00
MO Center= 4.3D-01, -2.3D-01, 5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.996501 1 C s 40 4.922842 2 C px
72 4.553715 3 C s 39 -3.064868 2 C s
11 2.718622 1 C px 43 -2.671152 2 C s
45 2.352497 2 C py 68 -2.191609 3 C s
70 -1.786409 3 C py 119 -1.770520 7 H s
Vector 110 Occ=0.000000D+00 E= 3.414195D+00
MO Center= -1.7D-01, 2.7D-01, -3.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.048027 2 C dyz 72 -1.052723 3 C s
9 1.033303 1 C pz 26 -1.027547 1 C dxz
49 -0.997212 2 C dxz 43 0.942577 2 C s
10 -0.919409 1 C s 55 0.770703 2 C dxz
99 -0.770059 5 H s 28 -0.764438 1 C dyz
Vector 111 Occ=0.000000D+00 E= 3.442869D+00
MO Center= 5.3D-02, 1.3D-01, 4.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.090675 3 C s 68 -4.070154 3 C s
43 -3.691451 2 C s 44 -2.622787 2 C px
89 2.578611 4 H s 41 -2.345962 2 C py
99 2.321028 5 H s 6 -2.297814 1 C s
39 2.111622 2 C s 74 1.941275 3 C py
Vector 112 Occ=0.000000D+00 E= 3.482564D+00
MO Center= 1.2D-01, -2.4D-01, 2.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.026820 9 H s 64 -1.854496 3 C s
65 -1.851994 3 C px 82 -1.754729 3 C dxx
145 -1.634808 9 H px 25 1.530396 1 C dxy
14 -1.272521 1 C s 39 1.270342 2 C s
41 -1.276254 2 C py 10 -0.910334 1 C s
Vector 113 Occ=0.000000D+00 E= 3.528164D+00
MO Center= -3.2D-01, 2.1D-01, -7.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.588015 1 C dxz 55 1.491787 2 C dxz
13 1.467316 1 C pz 28 1.411573 1 C dyz
89 1.094770 4 H s 42 -1.037882 2 C pz
129 -1.010718 8 H s 20 -0.982273 1 C dxz
109 0.952777 6 H s 22 -0.902910 1 C dyz
Vector 114 Occ=0.000000D+00 E= 3.539289D+00
MO Center= -2.0D-01, 4.7D-02, 8.8D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.285702 6 H s 129 -3.181640 8 H s
64 3.024349 3 C s 85 2.182164 3 C dyy
139 -1.993915 9 H s 8 1.978867 1 C py
68 -1.860794 3 C s 12 1.725295 1 C py
82 1.670873 3 C dxx 6 -1.581759 1 C s
Vector 115 Occ=0.000000D+00 E= 3.587571D+00
MO Center= -1.0D+00, 3.4D-01, -1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.439958 5 H s 9 3.292321 1 C pz
89 3.163507 4 H s 28 2.801278 1 C dyz
13 2.478426 1 C pz 5 -1.285162 1 C pz
26 -1.248233 1 C dxz 97 1.064498 4 H pz
107 1.068565 5 H pz 105 -0.881814 5 H px
Vector 116 Occ=0.000000D+00 E= 3.605062D+00
MO Center= 8.9D-02, -1.1D-02, 5.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.075003 2 C s 43 -2.691262 2 C s
119 -2.310091 7 H s 53 2.150644 2 C dxx
11 -1.966361 1 C px 66 -1.868551 3 C py
35 1.829542 2 C s 14 1.639374 1 C s
109 -1.577378 6 H s 70 -1.482307 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667419D+00
MO Center= -1.1D-01, -1.0D-02, -6.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.539588 2 C s 43 -4.405721 2 C s
64 -4.271775 3 C s 129 4.118892 8 H s
85 -3.515908 3 C dyy 53 3.004606 2 C dxx
139 2.962257 9 H s 82 -2.882713 3 C dxx
14 2.704052 1 C s 109 2.466655 6 H s
Vector 118 Occ=0.000000D+00 E= 3.675823D+00
MO Center= 4.2D-01, -8.4D-02, 3.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.541463 2 C s 43 -1.301870 2 C s
57 1.137624 2 C dyz 86 1.091242 3 C dyz
51 -1.045406 2 C dyz 55 -1.030380 2 C dxz
64 -1.006456 3 C s 49 0.988471 2 C dxz
109 0.992568 6 H s 80 -0.881346 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.747914D+00
MO Center= 1.3D-01, 8.9D-02, -1.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.816247 2 C dxy 83 -3.246070 3 C dxy
72 -2.657319 3 C s 14 2.351668 1 C s
37 2.348862 2 C py 119 -2.274359 7 H s
66 2.093813 3 C py 129 1.912982 8 H s
25 1.879984 1 C dxy 68 1.672449 3 C s
Vector 120 Occ=0.000000D+00 E= 3.795182D+00
MO Center= -9.6D-01, 2.2D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.651709 1 C s 139 1.591332 9 H s
44 1.464272 2 C px 83 -1.387117 3 C dxy
129 1.325994 8 H s 68 1.275285 3 C s
41 1.150691 2 C py 40 -1.118713 2 C px
6 -1.053469 1 C s 65 -1.019319 3 C px
Vector 121 Occ=0.000000D+00 E= 3.815156D+00
MO Center= -3.4D-01, -1.9D-02, 3.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.351956 8 H s 56 -2.007588 2 C dyy
6 -1.857301 1 C s 44 1.854177 2 C px
14 1.822621 1 C s 29 -1.772247 1 C dzz
40 -1.779044 2 C px 139 1.780560 9 H s
119 1.742280 7 H s 83 -1.726388 3 C dxy
Vector 122 Occ=0.000000D+00 E= 3.828883D+00
MO Center= 3.6D-01, -2.7D-01, 3.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.528048 7 H s 139 -4.437493 9 H s
82 4.066093 3 C dxx 54 -3.395349 2 C dxy
56 -3.243570 2 C dyy 65 2.265037 3 C px
37 -1.799041 2 C py 35 -1.769226 2 C s
68 -1.730097 3 C s 145 1.545857 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935450D+00
MO Center= 8.3D-01, 1.1D-02, 9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.703274 7 H pz 144 0.657591 9 H pz
55 0.652663 2 C dxz 127 -0.569489 7 H pz
134 0.533757 8 H pz 49 -0.501949 2 C dxz
86 -0.480719 3 C dyz 137 -0.470531 8 H pz
147 -0.459689 9 H pz 43 -0.413049 2 C s
Vector 124 Occ=0.000000D+00 E= 3.946047D+00
MO Center= -9.3D-01, 2.1D-01, -2.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.921131 1 C dxz 99 0.707354 5 H s
9 -0.677859 1 C pz 102 0.641024 5 H px
92 -0.637394 4 H px 20 -0.578192 1 C dxz
107 -0.576424 5 H pz 134 0.576604 8 H pz
95 0.482188 4 H px 68 -0.471952 3 C s
Vector 125 Occ=0.000000D+00 E= 3.994282D+00
MO Center= 1.0D+00, -5.8D-01, 7.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.939768 2 C s 14 -1.226875 1 C s
10 -0.987337 1 C s 72 -0.874132 3 C s
56 0.857927 2 C dyy 53 -0.745531 2 C dxx
143 -0.704191 9 H py 84 -0.678999 3 C dxz
12 0.623413 1 C py 119 -0.595953 7 H s
Vector 126 Occ=0.000000D+00 E= 3.996148D+00
MO Center= 1.0D+00, -4.2D-01, 2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.712057 2 C s 14 -1.390055 1 C s
10 -0.755819 1 C s 144 0.747244 9 H pz
78 -0.693701 3 C dxz 84 0.686441 3 C dxz
147 -0.655264 9 H pz 53 -0.570755 2 C dxx
12 0.539301 1 C py 72 -0.538475 3 C s
Vector 127 Occ=0.000000D+00 E= 4.009960D+00
MO Center= -5.0D-01, 2.8D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.850303 3 C s 43 -2.511973 2 C s
45 1.967328 2 C py 68 -1.837069 3 C s
40 1.561858 2 C px 10 1.525060 1 C s
39 1.523747 2 C s 54 -1.504678 2 C dxy
73 -1.191339 3 C px 82 1.105350 3 C dxx
Vector 128 Occ=0.000000D+00 E= 4.019674D+00
MO Center= 2.6D-01, 4.5D-03, -5.5D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.809653 3 C s 43 -1.593768 2 C s
45 0.884753 2 C py 57 -0.802054 2 C dyz
10 0.757937 1 C s 54 -0.707539 2 C dxy
40 0.701881 2 C px 134 0.692596 8 H pz
124 -0.670793 7 H pz 51 0.626179 2 C dyz
Vector 129 Occ=0.000000D+00 E= 4.055634D+00
MO Center= -4.9D-01, 1.8D-01, -7.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.318047 1 C s 39 -3.097652 2 C s
72 -3.022021 3 C s 68 1.530489 3 C s
129 -1.511615 8 H s 36 -1.311352 2 C px
119 1.282871 7 H s 109 -1.273689 6 H s
44 1.216832 2 C px 7 -1.173987 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114600D+00
MO Center= -1.3D+00, 5.6D-02, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.941150 1 C dyz 114 0.922370 6 H pz
13 0.912976 1 C pz 117 -0.902002 6 H pz
22 0.619024 1 C dyz 9 -0.580016 1 C pz
20 0.544667 1 C dxz 26 -0.513619 1 C dxz
93 0.487913 4 H py 42 -0.428130 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.131703D+00
MO Center= -1.3D+00, 7.6D-01, -4.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.262513 2 C s 12 1.204460 1 C py
72 -1.040806 3 C s 119 1.020658 7 H s
10 -0.928900 1 C s 54 -0.923858 2 C dxy
27 0.864281 1 C dyy 41 -0.816843 2 C py
106 -0.759095 5 H py 103 0.742142 5 H py
Vector 132 Occ=0.000000D+00 E= 4.152757D+00
MO Center= -3.2D-01, -1.0D-01, -5.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.506553 2 C s 119 3.406776 7 H s
43 -3.126083 2 C s 10 -2.966332 1 C s
56 -2.885611 2 C dyy 14 2.812642 1 C s
35 -2.465959 2 C s 82 1.978601 3 C dxx
54 -1.869364 2 C dxy 64 1.837086 3 C s
Vector 133 Occ=0.000000D+00 E= 4.201450D+00
MO Center= 5.4D-01, -5.2D-01, 8.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.730245 3 C s 39 -3.420114 2 C s
72 -3.129669 3 C s 43 2.919683 2 C s
64 -1.948305 3 C s 70 1.838873 3 C py
10 -1.672489 1 C s 35 1.568526 2 C s
40 -1.571355 2 C px 56 1.567799 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.268819D+00
MO Center= -3.5D-01, 6.8D-01, -7.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.722256 3 C s 39 -3.207384 2 C s
41 2.361967 2 C py 14 1.923209 1 C s
53 1.886240 2 C dxx 72 -1.887151 3 C s
85 -1.612297 3 C dyy 54 -1.263867 2 C dxy
129 1.228028 8 H s 10 1.195414 1 C s
Vector 135 Occ=0.000000D+00 E= 4.443233D+00
MO Center= 3.6D-03, 5.2D-02, 3.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.605144 1 C s 39 3.217003 2 C s
139 2.763924 9 H s 43 -2.521367 2 C s
68 -2.318080 3 C s 119 -2.176491 7 H s
82 -2.099616 3 C dxx 129 1.795630 8 H s
54 1.354002 2 C dxy 64 -1.310920 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643161D+00
MO Center= 7.3D-01, -3.4D-01, 9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.342373 1 C s 43 -3.780898 2 C s
129 -2.443737 8 H s 53 -2.009347 2 C dxx
85 2.014973 3 C dyy 44 1.926839 2 C px
68 1.935347 3 C s 35 -1.912191 2 C s
139 -1.866682 9 H s 6 1.710283 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913379D+00
MO Center= 6.1D-02, 3.6D-01, -5.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.228666 1 C s 53 -2.170850 2 C dxx
10 -1.907767 1 C s 139 -1.903299 9 H s
24 1.735462 1 C dxx 7 1.667329 1 C px
36 1.529613 2 C px 82 1.422864 3 C dxx
64 1.407948 3 C s 29 1.364813 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.050749D+00
MO Center= -1.4D+00, 7.0D-01, -1.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.412695 1 C pz 22 1.214365 1 C dyz
20 -0.944987 1 C dxz 89 0.867864 4 H s
99 -0.869514 5 H s 94 0.743235 4 H pz
104 0.695226 5 H pz 43 -0.686177 2 C s
72 0.658498 3 C s 90 -0.549709 4 H s
Vector 139 Occ=0.000000D+00 E= 5.063803D+00
MO Center= 3.5D-01, -7.3D-01, 8.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.851310 2 C px 14 1.802969 1 C s
73 -1.242551 3 C px 66 1.183258 3 C py
130 -1.117626 8 H s 74 -1.016463 3 C py
140 0.942217 9 H s 77 -0.823272 3 C dxy
133 0.782299 8 H py 121 -0.776343 7 H s
Vector 140 Occ=0.000000D+00 E= 5.184298D+00
MO Center= 3.6D-01, -8.7D-02, 3.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.031351 2 C s 54 -2.795844 2 C dxy
37 -2.620478 2 C py 66 -2.382398 3 C py
72 -2.350899 3 C s 119 2.152153 7 H s
83 1.817349 3 C dxy 139 -1.608798 9 H s
39 -1.551162 2 C s 65 1.516527 3 C px
Vector 141 Occ=0.000000D+00 E= 5.222361D+00
MO Center= -3.4D-01, -3.8D-02, -5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.585913 2 C dyy 119 -2.280831 7 H s
82 -2.035592 3 C dxx 54 2.008845 2 C dxy
35 1.632401 2 C s 72 1.523577 3 C s
8 1.400724 1 C py 43 -1.397494 2 C s
45 1.365876 2 C py 64 -1.370425 3 C s
Vector 142 Occ=0.000000D+00 E= 8.655241D+00
MO Center= 7.0D-01, -2.1D-01, 8.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.379047 3 C s 43 5.345177 2 C s
39 -4.743349 2 C s 35 -4.431804 2 C s
68 -3.486165 3 C s 14 -2.767670 1 C s
72 -2.375468 3 C s 76 2.295526 3 C dxx
79 2.266064 3 C dyy 81 2.271461 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812658D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.157105 1 C s 6 6.663169 1 C s
21 -3.165598 1 C dyy 23 -3.175201 1 C dzz
18 -3.131308 1 C dxx 27 -2.504009 1 C dyy
24 -2.395932 1 C dxx 29 -2.403034 1 C dzz
43 -2.256597 2 C s 14 1.867123 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948633D+00
MO Center= 6.2D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.761727 2 C s 68 -5.900820 3 C s
35 4.404447 2 C s 64 -4.261536 3 C s
43 -3.753959 2 C s 72 3.765667 3 C s
50 -2.317235 2 C dyy 52 -2.307186 2 C dzz
47 -2.273081 2 C dxx 79 2.192889 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465760D+01
MO Center= 6.8D-01, -2.6D-01, 8.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.181330 2 C s 64 -5.097420 3 C s
39 -4.991500 2 C s 68 -4.772815 3 C s
35 -3.396880 2 C s 14 -3.327161 1 C s
60 3.339716 3 C s 31 2.810839 2 C s
72 -2.192382 3 C s 53 2.007683 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532458D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.673467 1 C s 6 5.678364 1 C s
2 -4.382879 1 C s 39 -3.588525 2 C s
27 -2.772140 1 C dyy 23 -2.691875 1 C dzz
21 -2.671964 1 C dyy 18 -2.630461 1 C dxx
24 -2.614618 1 C dxx 29 -2.584388 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561303D+01
MO Center= 5.9D-01, -1.3D-01, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.824917 2 C s 68 -6.686730 3 C s
43 -5.492638 2 C s 72 4.888271 3 C s
35 4.169823 2 C s 64 -3.654645 3 C s
31 -3.354572 2 C s 60 3.013668 3 C s
53 -2.491223 2 C dxx 58 -2.262717 2 C dzz
center of mass
--------------
x = 0.05156351 y = -0.00374055 z = 0.00534855
moments of inertia (a.u.)
------------------
69.551178116178 59.752102182612 -19.291833293661
59.752102182612 165.151551762581 9.810143493094
-19.291833293661 9.810143493094 218.434858033648
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.138207 -0.068181 -0.068181 -0.001845
1 0 1 0 0.094193 0.046990 0.046990 0.000212
1 0 0 1 -0.013392 -0.014238 -0.014238 0.015084
2 2 0 0 -14.574702 -58.013648 -58.013648 101.452593
2 1 1 0 0.025165 17.859119 17.859119 -35.693073
2 1 0 1 0.193959 -5.945450 -5.945450 12.084859
2 0 2 0 -14.240945 -28.904601 -28.904601 43.568257
2 0 1 1 -0.142832 3.009093 3.009093 -6.161018
2 0 0 2 -16.388509 -11.753255 -11.753255 7.118000
Line search:
step= 1.00 grad=-4.1D-06 hess= 3.8D-07 energy= -117.953035 mode=accept
new step= 1.00 predicted energy= -117.953035
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17394705 0.38070231 -0.14376940
2 C 6.0000 0.31640855 0.35072252 0.00581317
3 C 6.0000 1.05042902 -0.74542462 0.15659579
4 H 1.0000 -1.46950695 0.93376224 -1.03819138
5 H 1.0000 -1.64063207 0.88696158 0.70531557
6 H 1.0000 -1.58968209 -0.62443987 -0.20927729
7 H 1.0000 0.81583853 1.31501820 -0.00501502
8 H 1.0000 0.60086244 -1.73095756 0.17426133
9 H 1.0000 2.12480089 -0.69623356 0.26905163
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8626151214
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0018447393 0.0002122174 0.0150840334
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Time after variat. SCF: 7.8
Time prior to 1st pass: 7.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530352476 -1.89D+02 9.43D-07 1.05D-08 8.0
d= 0,ls=0.0,diis 2 -117.9530352447 2.94D-09 6.26D-07 3.47D-08 8.3
Total DFT energy = -117.953035244703
One electron energy = -297.140973752347
Coulomb energy = 126.833842070734
Exchange-Corr. energy = -18.508518684474
Nuclear repulsion energy = 70.862615121385
Numeric. integr. density = 23.999997709259
Total iterative time = 0.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017926D+01
MO Center= 3.2D-01, 3.5D-01, 5.9D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564834 2 C s 31 0.452874 2 C s
39 0.068668 2 C s 43 -0.057506 2 C s
72 0.035504 3 C s 35 0.029858 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016971D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452963 1 C s
10 0.059191 1 C s 6 0.035723 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016314D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564851 3 C s 60 0.452961 3 C s
68 0.057728 3 C s 64 0.036855 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911005D-01
MO Center= 8.0D-02, 6.1D-02, 4.0D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343849 2 C s 64 0.256330 3 C s
6 0.252776 1 C s 39 0.139799 2 C s
31 -0.128666 2 C s 68 0.098154 3 C s
60 -0.096661 3 C s 2 -0.093482 1 C s
30 -0.086649 2 C s 10 0.079736 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898853D-01
MO Center= -2.6D-01, 1.3D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341941 1 C s 64 -0.307025 3 C s
10 0.148796 1 C s 2 -0.126121 1 C s
68 -0.118383 3 C s 36 -0.111897 2 C px
60 0.110449 3 C s 1 -0.084145 1 C s
89 0.083560 4 H s 99 0.082299 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579038D-01
MO Center= 3.8D-01, -8.1D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300924 2 C s 64 -0.232583 3 C s
119 0.140308 7 H s 39 0.132596 2 C s
6 -0.129854 1 C s 129 -0.116711 8 H s
66 0.114983 3 C py 118 0.114513 7 H s
68 -0.110352 3 C s 31 -0.101682 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717439D-01
MO Center= 4.5D-01, -6.8D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204346 3 C px 139 0.171863 9 H s
37 0.158811 2 C py 61 0.150999 3 C px
8 0.126673 1 C py 138 0.125197 9 H s
119 0.121918 7 H s 33 0.117426 2 C py
69 0.097616 3 C px 7 -0.091753 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268242D-01
MO Center= 2.1D-02, -3.9D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225555 3 C py 129 -0.182078 8 H s
36 0.175167 2 C px 62 0.165857 3 C py
7 -0.160967 1 C px 109 0.132259 6 H s
128 -0.125230 8 H s 32 0.122856 2 C px
37 -0.120880 2 C py 70 0.117449 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170675D-01
MO Center= -1.2D+00, 5.6D-01, -1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276488 1 C pz 99 0.204564 5 H s
5 0.197112 1 C pz 89 -0.184892 4 H s
13 0.166020 1 C pz 98 0.143819 5 H s
88 -0.129770 4 H s 38 0.106609 2 C pz
100 0.092292 5 H s 90 -0.085325 4 H s
Vector 10 Occ=2.000000D+00 E=-3.769968D-01
MO Center= -5.5D-01, 1.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226632 1 C py 109 -0.180519 6 H s
4 0.163367 1 C py 65 -0.152544 3 C px
12 0.150083 1 C py 89 0.137725 4 H s
37 -0.132891 2 C py 108 -0.124011 6 H s
139 -0.117143 9 H s 61 -0.111130 3 C px
Vector 11 Occ=2.000000D+00 E=-3.501505D-01
MO Center= 3.5D-01, -5.9D-02, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178655 1 C px 119 -0.176354 7 H s
36 -0.171176 2 C px 129 -0.146011 8 H s
139 0.138444 9 H s 118 -0.130365 7 H s
37 -0.126978 2 C py 3 0.123612 1 C px
65 0.123468 3 C px 32 -0.117463 2 C px
Vector 12 Occ=2.000000D+00 E=-2.630933D-01
MO Center= 5.3D-01, -1.7D-01, 7.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274287 3 C pz 38 0.252608 2 C pz
71 0.235735 3 C pz 42 0.210063 2 C pz
63 0.183157 3 C pz 34 0.167281 2 C pz
99 -0.099474 5 H s 89 0.089563 4 H s
100 -0.083820 5 H s 9 -0.078617 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.688582D-03
MO Center= -6.1D-01, 5.3D-01, -5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.147108 1 C s 43 -3.701946 2 C s
72 2.450616 3 C s 44 1.835289 2 C px
121 -1.650410 7 H s 45 1.286334 2 C py
101 -1.040495 5 H s 131 -1.034036 8 H s
91 -1.026652 4 H s 111 -0.971233 6 H s
Vector 14 Occ=0.000000D+00 E= 7.135716D-04
MO Center= 5.6D-01, -3.2D-01, 6.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.864819 2 C pz 75 -0.791910 3 C pz
72 -0.532617 3 C s 101 -0.515318 5 H s
43 0.476603 2 C s 42 0.424920 2 C pz
91 0.411620 4 H s 71 -0.356599 3 C pz
38 0.275474 2 C pz 14 -0.253017 1 C s
Vector 15 Occ=0.000000D+00 E= 1.556004D-02
MO Center= 4.9D-01, 3.2D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.069870 1 C s 121 2.235086 7 H s
43 -1.844892 2 C s 141 1.804503 9 H s
72 -1.632544 3 C s 111 -1.636130 6 H s
45 -0.847572 2 C py 101 -0.669260 5 H s
73 -0.636738 3 C px 91 -0.619851 4 H s
Vector 16 Occ=0.000000D+00 E= 1.734209D-02
MO Center= 4.9D-01, -1.1D+00, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.995350 3 C s 43 -4.316938 2 C s
131 -2.547039 8 H s 141 -1.152119 9 H s
91 1.114466 4 H s 121 0.996513 7 H s
101 0.906098 5 H s 73 -0.523960 3 C px
45 0.496251 2 C py 15 0.481717 1 C px
Vector 17 Occ=0.000000D+00 E= 3.506493D-02
MO Center= -1.4D+00, 1.5D+00, 7.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.644303 5 H s 91 -3.280622 4 H s
43 -1.705294 2 C s 72 1.673608 3 C s
17 -1.605908 1 C pz 45 0.661093 2 C py
46 0.462643 2 C pz 73 -0.458835 3 C px
111 -0.418175 6 H s 14 0.282156 1 C s
Vector 18 Occ=0.000000D+00 E= 4.487006D-02
MO Center= 7.4D-01, -8.4D-02, 5.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.695960 9 H s 121 5.333442 7 H s
131 4.340699 8 H s 73 3.796955 3 C px
45 -3.086181 2 C py 44 -2.869274 2 C px
74 2.282284 3 C py 43 -2.256662 2 C s
91 -1.620209 4 H s 101 -1.367848 5 H s
Vector 19 Occ=0.000000D+00 E= 5.576719D-02
MO Center= -9.2D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.567326 6 H s 131 -4.083817 8 H s
72 -3.792798 3 C s 43 3.257934 2 C s
91 -2.351083 4 H s 141 2.177870 9 H s
16 2.089297 1 C py 101 -1.856592 5 H s
74 -1.793881 3 C py 44 1.708912 2 C px
Vector 20 Occ=0.000000D+00 E= 7.871979D-02
MO Center= -4.1D-01, 1.3D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.938309 2 C s 72 -11.157467 3 C s
14 -7.673695 1 C s 45 -4.947406 2 C py
121 4.485315 7 H s 15 -3.349024 1 C px
16 3.067912 1 C py 73 2.662850 3 C px
44 -2.514264 2 C px 101 -2.132177 5 H s
Vector 21 Occ=0.000000D+00 E= 8.759502D-02
MO Center= 5.9D-01, -4.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.267510 2 C s 72 -3.024408 3 C s
14 -2.081093 1 C s 91 -1.871128 4 H s
101 1.444170 5 H s 45 -1.417902 2 C py
73 1.050487 3 C px 121 1.055091 7 H s
75 -0.969311 3 C pz 17 -0.696937 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.275148D-02
MO Center= -7.5D-01, -1.5D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.089003 2 C s 72 -4.685595 3 C s
17 -3.813636 1 C pz 46 2.538850 2 C pz
91 -2.343570 4 H s 14 -2.282014 1 C s
45 -1.989587 2 C py 101 1.655748 5 H s
73 1.165446 3 C px 90 -1.166857 4 H s
Vector 23 Occ=0.000000D+00 E= 9.854878D-02
MO Center= -3.8D-01, 1.1D+00, -4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.616833 2 C s 14 -17.742594 1 C s
72 -11.508459 3 C s 45 -5.785054 2 C py
73 5.793580 3 C px 44 -5.622551 2 C px
15 -5.231755 1 C px 121 5.237036 7 H s
141 -4.722137 9 H s 131 3.742355 8 H s
Vector 24 Occ=0.000000D+00 E= 1.116714D-01
MO Center= 6.0D-01, -1.3D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.009460 2 C s 14 -11.756014 1 C s
44 -5.759405 2 C px 73 4.507137 3 C px
72 -4.474076 3 C s 74 -2.496774 3 C py
121 2.306482 7 H s 111 2.222961 6 H s
141 -2.037981 9 H s 15 -2.018782 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218407D-01
MO Center= -8.6D-01, 5.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.310226 1 C s 72 4.310571 3 C s
43 -3.717913 2 C s 111 -3.548263 6 H s
44 3.446828 2 C px 91 -2.674898 4 H s
45 2.657147 2 C py 101 -2.492000 5 H s
141 -2.265873 9 H s 121 -2.155570 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377885D-01
MO Center= 3.0D-01, 1.2D-01, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.670901 1 C s 72 -14.494559 3 C s
44 11.651664 2 C px 15 6.675932 1 C px
74 -5.937824 3 C py 121 -5.277033 7 H s
101 2.683874 5 H s 16 -2.509922 1 C py
91 2.440658 4 H s 131 -2.107240 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383049D-01
MO Center= 2.1D-01, -2.8D-01, 3.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.092555 1 C s 72 -7.085008 3 C s
43 -6.950278 2 C s 44 6.414999 2 C px
74 -5.080883 3 C py 131 -4.822501 8 H s
111 -3.620229 6 H s 15 3.043446 1 C px
121 3.041346 7 H s 141 2.254017 9 H s
Vector 28 Occ=0.000000D+00 E= 1.451178D-01
MO Center= 2.2D-01, -3.5D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.562148 3 C s 91 4.249628 4 H s
101 -3.451548 5 H s 131 -3.168499 8 H s
43 -2.902131 2 C s 17 2.557091 1 C pz
111 2.156946 6 H s 141 -2.006422 9 H s
46 1.817657 2 C pz 68 -1.810391 3 C s
Vector 29 Occ=0.000000D+00 E= 1.461294D-01
MO Center= 5.0D-01, -1.1D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.508692 3 C s 43 -6.334284 2 C s
131 -6.107313 8 H s 44 3.681394 2 C px
111 3.696334 6 H s 101 2.876329 5 H s
68 -2.747204 3 C s 74 -2.558735 3 C py
15 2.275797 1 C px 91 -2.027679 4 H s
Vector 30 Occ=0.000000D+00 E= 1.598557D-01
MO Center= 7.4D-01, 3.0D-01, 6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.469614 3 C s 45 11.121497 2 C py
73 -9.825718 3 C px 14 -9.668997 1 C s
121 -9.590631 7 H s 141 9.101511 9 H s
131 -5.924948 8 H s 43 4.132834 2 C s
15 -3.466376 1 C px 16 -3.036103 1 C py
Vector 31 Occ=0.000000D+00 E= 1.668358D-01
MO Center= -4.4D-01, 4.9D-02, 4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.403456 3 C s 43 -38.486792 2 C s
45 17.183285 2 C py 44 -16.527186 2 C px
74 14.550297 3 C py 14 -12.929362 1 C s
111 -10.729381 6 H s 16 -8.295590 1 C py
131 7.503400 8 H s 15 -4.744227 1 C px
Vector 32 Occ=0.000000D+00 E= 1.870142D-01
MO Center= -1.1D+00, 8.6D-01, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.173411 2 C s 91 3.095760 4 H s
72 -2.865054 3 C s 90 -2.543776 4 H s
101 -2.186119 5 H s 131 1.811982 8 H s
100 1.800386 5 H s 13 -1.754598 1 C pz
73 1.489053 3 C px 141 -1.279319 9 H s
Vector 33 Occ=0.000000D+00 E= 1.973821D-01
MO Center= 5.9D-02, -1.1D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.257588 3 C s 43 -16.466791 2 C s
14 -7.563933 1 C s 73 -6.521269 3 C px
44 -5.918004 2 C px 45 4.842755 2 C py
141 4.075515 9 H s 74 3.030447 3 C py
131 -2.812491 8 H s 15 -2.460540 1 C px
Vector 34 Occ=0.000000D+00 E= 2.083542D-01
MO Center= 1.5D-01, -2.6D-01, 2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.348689 1 C s 43 -26.284724 2 C s
44 16.575062 2 C px 15 10.125409 1 C px
74 -5.494281 3 C py 131 -4.066131 8 H s
72 -3.973153 3 C s 68 3.844744 3 C s
130 -3.549167 8 H s 45 -2.053193 2 C py
Vector 35 Occ=0.000000D+00 E= 2.243290D-01
MO Center= 3.3D-01, -9.4D-04, 3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.783332 2 C s 72 -58.224098 3 C s
45 -20.677932 2 C py 14 -19.987219 1 C s
74 -10.872664 3 C py 73 6.638373 3 C px
121 6.566911 7 H s 16 5.992617 1 C py
15 -4.421497 1 C px 39 -4.419687 2 C s
Vector 36 Occ=0.000000D+00 E= 2.612681D-01
MO Center= -4.2D-02, 2.5D-01, -5.1D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.734882 1 C s 44 15.345309 2 C px
72 -11.430477 3 C s 74 -6.982631 3 C py
121 -6.767620 7 H s 15 6.436080 1 C px
73 -6.327668 3 C px 131 -5.804919 8 H s
141 5.823406 9 H s 43 -5.011592 2 C s
Vector 37 Occ=0.000000D+00 E= 2.906566D-01
MO Center= -1.2D+00, 2.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.045484 1 C s 72 -22.096972 3 C s
45 -8.687230 2 C py 10 7.803253 1 C s
73 6.961505 3 C px 100 -5.418742 5 H s
39 -5.188173 2 C s 90 -5.171029 4 H s
44 4.429632 2 C px 110 -4.433835 6 H s
Vector 38 Occ=0.000000D+00 E= 3.502142D-01
MO Center= 3.4D-01, -1.8D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.975213 2 C s 14 19.236550 1 C s
72 16.211482 3 C s 45 13.549919 2 C py
73 -13.267776 3 C px 44 12.306867 2 C px
121 -8.820988 7 H s 141 7.260029 9 H s
131 -6.992795 8 H s 10 5.606412 1 C s
Vector 39 Occ=0.000000D+00 E= 3.761980D-01
MO Center= 2.8D-01, -2.8D-01, 2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.101984 3 C s 68 8.670331 3 C s
39 -7.440127 2 C s 14 5.982887 1 C s
44 5.252995 2 C px 74 -4.421890 3 C py
43 4.313791 2 C s 41 3.907827 2 C py
70 3.900001 3 C py 45 -2.964440 2 C py
Vector 40 Occ=0.000000D+00 E= 4.061044D-01
MO Center= 2.8D-01, -1.5D-01, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.463405 2 C s 68 -6.579049 3 C s
14 -5.959893 1 C s 72 -5.638929 3 C s
45 -4.138636 2 C py 44 -2.700080 2 C px
15 -2.469960 1 C px 121 2.294677 7 H s
64 2.228493 3 C s 39 -1.938475 2 C s
Vector 41 Occ=0.000000D+00 E= 4.334043D-01
MO Center= -9.7D-01, 1.4D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.453557 2 C s 14 -5.784157 1 C s
39 -3.537819 2 C s 100 2.644762 5 H s
10 -2.490609 1 C s 17 -2.485282 1 C pz
73 -2.159222 3 C px 141 2.045545 9 H s
74 -1.587132 3 C py 130 -1.572409 8 H s
Vector 42 Occ=0.000000D+00 E= 4.398388D-01
MO Center= -3.8D-01, 1.3D-01, 9.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.480538 2 C s 14 -11.499310 1 C s
72 -9.546989 3 C s 10 -5.531742 1 C s
74 -4.062449 3 C py 39 -3.420004 2 C s
131 -3.048275 8 H s 141 2.995447 9 H s
90 2.969898 4 H s 130 -2.432349 8 H s
Vector 43 Occ=0.000000D+00 E= 4.594147D-01
MO Center= 7.8D-01, 2.3D-01, 7.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.692843 1 C s 39 -6.630132 2 C s
43 3.455140 2 C s 121 -3.440888 7 H s
120 -3.365830 7 H s 44 3.082471 2 C px
10 2.511666 1 C s 45 2.379098 2 C py
72 2.271755 3 C s 140 -2.005058 9 H s
Vector 44 Occ=0.000000D+00 E= 4.761807D-01
MO Center= -9.1D-01, 2.6D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.560577 3 C s 43 9.944563 2 C s
45 -6.960647 2 C py 16 5.243404 1 C py
111 4.948370 6 H s 68 -4.721515 3 C s
74 -4.400867 3 C py 44 4.189525 2 C px
131 -3.971932 8 H s 10 -3.735190 1 C s
Vector 45 Occ=0.000000D+00 E= 5.059661D-01
MO Center= -4.7D-01, 2.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.753103 2 C s 72 -6.774573 3 C s
10 -3.393211 1 C s 13 1.788245 1 C pz
45 -1.770279 2 C py 14 -1.593204 1 C s
90 1.450355 4 H s 39 1.240530 2 C s
91 -1.166456 4 H s 6 1.100991 1 C s
Vector 46 Occ=0.000000D+00 E= 5.102331D-01
MO Center= 1.5D-01, -8.5D-02, 2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.294660 1 C s 43 -12.135383 2 C s
72 9.764422 3 C s 39 -5.462229 2 C s
14 5.108009 1 C s 6 -4.158544 1 C s
130 -2.717631 8 H s 27 -2.289116 1 C dyy
120 2.276137 7 H s 29 -2.158275 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.279676D-01
MO Center= 5.5D-01, -1.5D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.076568 3 C s 45 1.022642 2 C py
13 0.940609 1 C pz 72 0.901318 3 C s
17 -0.727966 1 C pz 101 0.713913 5 H s
90 0.655416 4 H s 91 -0.609487 4 H s
84 -0.589956 3 C dxz 14 -0.542959 1 C s
Vector 48 Occ=0.000000D+00 E= 5.388587D-01
MO Center= 2.6D-01, -5.8D-01, 8.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.058752 3 C s 68 -11.301915 3 C s
39 8.947175 2 C s 43 -8.138375 2 C s
10 -4.726148 1 C s 64 3.586706 3 C s
44 -3.509452 2 C px 35 -3.025408 2 C s
14 -2.986976 1 C s 121 2.638480 7 H s
Vector 49 Occ=0.000000D+00 E= 5.528213D-01
MO Center= 5.9D-01, 1.4D-03, 9.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.687838 2 C s 72 -12.578164 3 C s
10 7.186556 1 C s 68 -6.278387 3 C s
14 -3.894173 1 C s 140 3.650897 9 H s
39 -3.552756 2 C s 45 -3.560686 2 C py
74 -2.726002 3 C py 6 -2.388868 1 C s
Vector 50 Occ=0.000000D+00 E= 5.600539D-01
MO Center= -1.0D-01, -6.1D-02, 2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.371587 1 C s 43 -2.519416 2 C s
100 -2.438475 5 H s 39 2.413622 2 C s
101 2.404535 5 H s 13 2.123925 1 C pz
10 1.975311 1 C s 44 1.764491 2 C px
71 1.283540 3 C pz 91 -1.268398 4 H s
Vector 51 Occ=0.000000D+00 E= 5.629296D-01
MO Center= -5.8D-01, 5.2D-01, -4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.546717 1 C s 44 7.902037 2 C px
72 -7.639805 3 C s 10 5.236789 1 C s
68 4.406599 3 C s 43 -3.959750 2 C s
15 3.904851 1 C px 39 3.880822 2 C s
74 -3.225872 3 C py 90 -3.016640 4 H s
Vector 52 Occ=0.000000D+00 E= 5.862294D-01
MO Center= -5.6D-01, -5.7D-01, -7.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.491134 2 C s 72 -14.997507 3 C s
10 -10.490401 1 C s 45 -5.519354 2 C py
14 -5.318681 1 C s 68 4.849004 3 C s
110 4.487936 6 H s 39 -3.401882 2 C s
6 2.879911 1 C s 131 2.483119 8 H s
Vector 53 Occ=0.000000D+00 E= 6.003679D-01
MO Center= -4.9D-02, 1.9D-01, 9.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.552896 2 C s 72 -2.282808 3 C s
101 -2.187245 5 H s 39 -2.152521 2 C s
91 2.103408 4 H s 13 -2.037384 1 C pz
71 1.346320 3 C pz 14 -1.316425 1 C s
42 -1.301867 2 C pz 90 -1.242994 4 H s
Vector 54 Occ=0.000000D+00 E= 6.074441D-01
MO Center= -2.1D-01, 1.6D-01, -1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.048515 2 C s 72 -19.742678 3 C s
39 -15.568628 2 C s 10 10.345345 1 C s
45 -6.259712 2 C py 14 -4.039707 1 C s
68 4.005750 3 C s 35 3.850871 2 C s
15 -3.424009 1 C px 11 3.405065 1 C px
Vector 55 Occ=0.000000D+00 E= 6.416606D-01
MO Center= 4.4D-01, 6.5D-02, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.235699 1 C s 13 1.866451 1 C pz
43 1.698879 2 C s 72 -1.675059 3 C s
39 -1.664143 2 C s 100 -1.649861 5 H s
42 -1.013727 2 C pz 14 0.790162 1 C s
6 -0.589249 1 C s 46 0.565186 2 C pz
Vector 56 Occ=0.000000D+00 E= 6.756413D-01
MO Center= 5.0D-01, -9.8D-02, 4.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.956667 2 C s 14 1.868547 1 C s
42 -1.279848 2 C pz 13 1.247834 1 C pz
39 1.132323 2 C s 10 -0.925231 1 C s
44 0.843303 2 C px 72 0.847394 3 C s
28 0.695045 1 C dyz 46 0.680247 2 C pz
Vector 57 Occ=0.000000D+00 E= 6.880976D-01
MO Center= 8.3D-01, -2.5D-01, 8.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.374240 1 C s 43 -16.184518 2 C s
44 11.212370 2 C px 73 -9.119321 3 C px
45 8.785954 2 C py 72 8.219086 3 C s
120 -6.454408 7 H s 121 -5.929831 7 H s
130 -5.806750 8 H s 131 -4.577551 8 H s
Vector 58 Occ=0.000000D+00 E= 7.045673D-01
MO Center= -8.6D-01, 2.4D-01, -8.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.165863 1 C s 10 -10.054528 1 C s
72 -8.423901 3 C s 43 -8.088225 2 C s
44 5.177273 2 C px 15 4.586753 1 C px
40 -4.558193 2 C px 11 -4.029918 1 C px
45 -3.891675 2 C py 39 3.787846 2 C s
Vector 59 Occ=0.000000D+00 E= 7.246745D-01
MO Center= 7.2D-01, -2.0D-01, 7.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.663909 3 C s 43 22.588219 2 C s
39 -15.712403 2 C s 68 15.582825 3 C s
45 -7.561441 2 C py 74 -6.824234 3 C py
41 6.757430 2 C py 70 6.599814 3 C py
44 5.827641 2 C px 40 -5.259549 2 C px
Vector 60 Occ=0.000000D+00 E= 7.818838D-01
MO Center= -2.0D-01, 3.8D-01, -8.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.458698 1 C s 72 -4.422781 3 C s
41 3.915407 2 C py 43 -3.607621 2 C s
45 -2.966948 2 C py 68 2.947265 3 C s
119 -2.313064 7 H s 12 -2.120256 1 C py
39 1.971872 2 C s 121 1.880929 7 H s
Vector 61 Occ=0.000000D+00 E= 7.990705D-01
MO Center= 2.6D-01, -2.4D-01, -7.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.432848 2 C s 10 -4.898174 1 C s
69 4.109588 3 C px 72 3.929634 3 C s
40 -3.806860 2 C px 43 -3.754815 2 C s
68 -3.614471 3 C s 41 -3.402541 2 C py
73 -2.853986 3 C px 45 2.359423 2 C py
Vector 62 Occ=0.000000D+00 E= 8.592279D-01
MO Center= -1.4D+00, 3.5D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.794000 3 C px 40 0.722097 2 C px
117 -0.699649 6 H pz 41 0.691232 2 C py
106 -0.662927 5 H py 96 0.648265 4 H py
14 0.641668 1 C s 10 0.627104 1 C s
72 -0.617388 3 C s 68 0.486460 3 C s
Vector 63 Occ=0.000000D+00 E= 9.144575D-01
MO Center= 1.0D+00, -9.6D-01, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.043376 1 C s 69 3.747193 3 C px
40 -3.625084 2 C px 43 -3.387445 2 C s
44 2.892827 2 C px 70 2.218215 3 C py
39 1.949181 2 C s 72 -1.855072 3 C s
139 -1.809209 9 H s 11 -1.496659 1 C px
Vector 64 Occ=0.000000D+00 E= 9.331313D-01
MO Center= 1.1D-01, 1.0D-01, 6.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.290806 2 C pz 68 -1.162289 3 C s
71 -1.073211 3 C pz 10 0.894745 1 C s
86 -0.867820 3 C dyz 147 0.827889 9 H pz
40 0.761589 2 C px 89 -0.616055 4 H s
57 -0.608891 2 C dyz 72 0.584863 3 C s
Vector 65 Occ=0.000000D+00 E= 9.416200D-01
MO Center= 2.9D-01, -4.3D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.901488 1 C s 72 6.266991 3 C s
39 -5.883836 2 C s 40 5.797274 2 C px
11 3.209064 1 C px 45 3.154755 2 C py
14 -1.984984 1 C s 120 -1.873651 7 H s
69 -1.723755 3 C px 43 -1.467406 2 C s
Vector 66 Occ=0.000000D+00 E= 1.005537D+00
MO Center= 1.7D-01, -1.3D-01, 5.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.453650 1 C dyz 89 1.071700 4 H s
99 -0.860615 5 H s 26 -0.838227 1 C dxz
14 0.770130 1 C s 137 -0.773725 8 H pz
86 -0.745824 3 C dyz 71 0.688237 3 C pz
57 0.678514 2 C dyz 147 -0.676251 9 H pz
Vector 67 Occ=0.000000D+00 E= 1.012412D+00
MO Center= 5.5D-01, -6.6D-02, 5.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.690222 2 C pz 71 -1.358861 3 C pz
10 1.198490 1 C s 127 -1.121278 7 H pz
39 -1.087629 2 C s 137 0.976081 8 H pz
13 -0.851664 1 C pz 84 0.535859 3 C dxz
26 -0.474658 1 C dxz 41 0.416642 2 C py
Vector 68 Occ=0.000000D+00 E= 1.054794D+00
MO Center= -3.7D-02, -2.0D-03, -2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.822750 2 C s 10 -7.717884 1 C s
41 -4.509358 2 C py 35 -3.669210 2 C s
43 -2.904008 2 C s 68 -2.665858 3 C s
6 2.606278 1 C s 72 2.436683 3 C s
58 -2.347137 2 C dzz 27 2.153920 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.095618D+00
MO Center= -7.9D-01, 4.0D-02, -9.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.116631 2 C s 72 -6.329899 3 C s
14 -4.529985 1 C s 45 -3.774093 2 C py
12 -3.445693 1 C py 39 -3.460241 2 C s
68 -2.448530 3 C s 16 2.401733 1 C py
111 2.181171 6 H s 41 2.128941 2 C py
Vector 70 Occ=0.000000D+00 E= 1.106764D+00
MO Center= -2.1D-01, -1.5D-01, -3.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.464830 1 C pz 43 -1.827710 2 C s
99 -1.738470 5 H s 89 1.653782 4 H s
39 1.607446 2 C s 28 1.536380 1 C dyz
86 1.355501 3 C dyz 42 -1.339977 2 C pz
84 -1.314950 3 C dxz 72 1.267716 3 C s
Vector 71 Occ=0.000000D+00 E= 1.135950D+00
MO Center= 3.1D-02, -2.3D-01, 2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.195760 1 C s 43 -5.422659 2 C s
68 4.148191 3 C s 40 -3.733952 2 C px
70 3.644865 3 C py 44 2.795430 2 C px
41 2.764784 2 C py 35 -2.300940 2 C s
12 -2.132672 1 C py 10 -2.062231 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161103D+00
MO Center= -4.0D-01, -4.1D-02, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.766043 1 C pz 43 2.311396 2 C s
72 -1.769093 3 C s 84 1.401773 3 C dxz
14 -1.290418 1 C s 26 1.108612 1 C dxz
12 1.068491 1 C py 55 1.014370 2 C dxz
99 -0.944004 5 H s 100 -0.885903 5 H s
Vector 73 Occ=0.000000D+00 E= 1.175409D+00
MO Center= -8.4D-01, 2.2D-01, -6.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.879270 2 C s 72 -5.153496 3 C s
10 -4.823143 1 C s 11 -3.901683 1 C px
35 2.828203 2 C s 56 2.437764 2 C dyy
64 -2.382231 3 C s 14 -2.089664 1 C s
41 -1.979303 2 C py 53 1.822727 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.195460D+00
MO Center= -2.8D-01, 1.2D-01, 3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.656370 1 C s 68 4.140124 3 C s
39 -2.736262 2 C s 12 -2.716492 1 C py
64 -2.126911 3 C s 45 2.050021 2 C py
82 -1.968075 3 C dxx 120 -1.827554 7 H s
14 1.648790 1 C s 72 1.623277 3 C s
Vector 75 Occ=0.000000D+00 E= 1.237548D+00
MO Center= -6.6D-02, 7.9D-02, 2.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.781299 3 C s 39 -3.194707 2 C s
64 -2.938100 3 C s 69 -2.110152 3 C px
85 -2.055317 3 C dyy 82 -1.871925 3 C dxx
41 1.798054 2 C py 87 -1.724612 3 C dzz
86 -1.663878 3 C dyz 99 -1.386799 5 H s
Vector 76 Occ=0.000000D+00 E= 1.256759D+00
MO Center= 1.3D-01, 5.2D-02, -2.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.761095 3 C s 64 -3.135130 3 C s
39 -2.458025 2 C s 69 -2.376011 3 C px
10 -2.174501 1 C s 87 -2.161046 3 C dzz
85 -2.104538 3 C dyy 82 -2.001326 3 C dxx
41 1.938467 2 C py 72 -1.637326 3 C s
Vector 77 Occ=0.000000D+00 E= 1.298250D+00
MO Center= 2.9D-01, -1.1D-01, 4.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.209203 3 C s 72 -7.541634 3 C s
10 -6.626046 1 C s 43 5.946913 2 C s
39 -5.106065 2 C s 40 -3.600516 2 C px
11 -3.395591 1 C px 70 3.228226 3 C py
41 2.578521 2 C py 35 2.188406 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302698D+00
MO Center= -3.7D-01, 7.6D-01, -9.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.014370 1 C s 40 7.302032 2 C px
72 6.679642 3 C s 68 -6.399676 3 C s
43 -4.681338 2 C s 41 -2.179220 2 C py
70 -2.183367 3 C py 11 2.116713 1 C px
44 -1.972509 2 C px 45 1.835794 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386601D+00
MO Center= -1.5D-02, 3.3D-02, -7.9D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.303512 2 C s 43 -17.663063 2 C s
72 13.695605 3 C s 68 -8.522896 3 C s
41 -4.485971 2 C py 35 -4.110013 2 C s
58 -3.680431 2 C dzz 45 3.276584 2 C py
56 -2.984975 2 C dyy 74 2.945408 3 C py
Vector 80 Occ=0.000000D+00 E= 1.390911D+00
MO Center= -4.9D-01, 4.8D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.485702 1 C pz 57 1.885432 2 C dyz
90 1.751886 4 H s 100 -1.685280 5 H s
84 -1.618709 3 C dxz 99 -1.474442 5 H s
89 1.455208 4 H s 43 1.351695 2 C s
9 1.318999 1 C pz 39 -1.314321 2 C s
Vector 81 Occ=0.000000D+00 E= 1.412171D+00
MO Center= -4.6D-01, 1.7D-01, 3.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.938177 3 C s 43 -4.967285 2 C s
10 -3.067474 1 C s 109 -2.890447 6 H s
44 -2.821121 2 C px 27 2.677233 1 C dyy
74 2.372771 3 C py 6 2.292426 1 C s
12 -2.293386 1 C py 24 2.058563 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.425847D+00
MO Center= 3.6D-01, 9.6D-02, 4.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.178530 3 C s 72 -4.342894 3 C s
43 3.854577 2 C s 70 3.723471 3 C py
41 3.469876 2 C py 10 -2.826739 1 C s
83 -2.380916 3 C dxy 129 2.157885 8 H s
39 -1.965735 2 C s 40 -1.827441 2 C px
Vector 83 Occ=0.000000D+00 E= 1.442216D+00
MO Center= -7.9D-01, 1.1D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.355778 1 C dyz 99 -2.474053 5 H s
89 2.346344 4 H s 57 -2.280776 2 C dyz
13 1.971867 1 C pz 55 1.481680 2 C dxz
68 -1.291544 3 C s 86 -1.279726 3 C dyz
91 -1.212463 4 H s 10 -1.160438 1 C s
Vector 84 Occ=0.000000D+00 E= 1.450435D+00
MO Center= -4.0D-01, -2.6D-01, -2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.444811 1 C s 39 -7.259077 2 C s
72 -5.334953 3 C s 43 4.952284 2 C s
29 -4.708654 1 C dzz 6 -4.177790 1 C s
68 3.810994 3 C s 24 -3.479288 1 C dxx
89 2.441961 4 H s 44 2.409873 2 C px
Vector 85 Occ=0.000000D+00 E= 1.478558D+00
MO Center= 5.3D-01, -4.1D-01, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.685183 3 C s 10 9.042622 1 C s
72 -7.275072 3 C s 39 -6.457408 2 C s
85 -4.778677 3 C dyy 64 -4.174897 3 C s
35 3.654442 2 C s 6 -3.531220 1 C s
27 -3.079383 1 C dyy 82 -3.005382 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511603D+00
MO Center= 6.0D-01, -1.1D+00, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.085016 1 C s 68 7.332490 3 C s
43 -6.306700 2 C s 44 5.965075 2 C px
130 -3.877152 8 H s 39 -3.620781 2 C s
10 3.451933 1 C s 73 -3.218752 3 C px
45 2.979117 2 C py 121 -2.851055 7 H s
Vector 87 Occ=0.000000D+00 E= 1.522296D+00
MO Center= -9.9D-02, 3.2D-01, 3.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.918385 2 C s 26 3.860339 1 C dxz
43 3.291212 2 C s 99 2.783974 5 H s
14 -2.744126 1 C s 55 2.341986 2 C dxz
45 -1.960549 2 C py 44 -1.949120 2 C px
73 1.951860 3 C px 89 -1.944044 4 H s
Vector 88 Occ=0.000000D+00 E= 1.531846D+00
MO Center= 7.2D-01, 2.9D-01, 3.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.925397 2 C s 39 9.534421 2 C s
14 7.373191 1 C s 72 6.000687 3 C s
45 5.195286 2 C py 73 -4.709929 3 C px
44 4.321469 2 C px 120 -4.146290 7 H s
121 -2.888010 7 H s 70 -2.734910 3 C py
Vector 89 Occ=0.000000D+00 E= 1.557175D+00
MO Center= -5.8D-01, -7.8D-02, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.142006 1 C s 43 -8.144553 2 C s
10 7.780105 1 C s 72 3.599544 3 C s
110 -2.920341 6 H s 39 2.844646 2 C s
129 2.570454 8 H s 139 -2.454557 9 H s
68 -2.416080 3 C s 24 -2.171671 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.596661D+00
MO Center= -8.5D-01, 1.5D-01, -8.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.095203 1 C s 72 -7.822448 3 C s
6 6.239080 1 C s 27 4.246935 1 C dyy
10 -3.855275 1 C s 29 3.567243 1 C dzz
89 -3.386541 4 H s 99 -3.027838 5 H s
45 -2.981966 2 C py 11 -2.862535 1 C px
Vector 91 Occ=0.000000D+00 E= 1.724378D+00
MO Center= -2.4D-01, 5.0D-01, -4.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.252237 1 C s 54 5.154526 2 C dxy
43 -5.026378 2 C s 25 4.479538 1 C dxy
10 -4.085722 1 C s 39 3.969520 2 C s
109 -3.509255 6 H s 6 3.013545 1 C s
56 -2.994164 2 C dyy 64 2.779305 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860330D+00
MO Center= 1.8D-01, 3.5D-02, 2.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.669398 7 H s 56 -6.923215 2 C dyy
82 6.436150 3 C dxx 10 -6.286872 1 C s
139 -6.272380 9 H s 54 -5.639496 2 C dxy
72 -3.856701 3 C s 35 -3.759687 2 C s
43 3.647019 2 C s 64 2.622217 3 C s
Vector 93 Occ=0.000000D+00 E= 1.998978D+00
MO Center= 3.9D-01, -2.6D-02, 4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.605986 2 C dxx 64 6.615734 3 C s
14 6.519211 1 C s 129 -6.318771 8 H s
6 6.125647 1 C s 10 -5.962157 1 C s
85 5.902160 3 C dyy 43 -5.609657 2 C s
82 5.566113 3 C dxx 35 -4.862543 2 C s
Vector 94 Occ=0.000000D+00 E= 2.575044D+00
MO Center= -9.2D-01, 4.3D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.584121 4 H s 99 -2.235440 5 H s
43 -1.684253 2 C s 13 1.560809 1 C pz
72 1.488403 3 C s 17 -1.081517 1 C pz
88 -1.018205 4 H s 98 0.939686 5 H s
101 0.840954 5 H s 91 -0.793577 4 H s
Vector 95 Occ=0.000000D+00 E= 2.683560D+00
MO Center= -1.0D+00, -1.7D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.696075 2 C s 109 3.720998 6 H s
68 -3.606092 3 C s 10 -2.982642 1 C s
139 -2.833414 9 H s 12 2.388968 1 C py
82 2.374107 3 C dxx 35 -2.111777 2 C s
41 -2.076945 2 C py 64 2.054897 3 C s
Vector 96 Occ=0.000000D+00 E= 2.742555D+00
MO Center= 5.5D-01, 5.0D-02, 5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.208348 7 H s 129 -3.361109 8 H s
39 3.068717 2 C s 35 -2.804011 2 C s
56 -2.643759 2 C dyy 68 -2.236996 3 C s
72 2.104449 3 C s 64 2.079643 3 C s
41 -2.019982 2 C py 6 1.879968 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761883D+00
MO Center= 3.1D-01, 9.1D-02, 1.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.600910 4 H s 99 -1.243506 5 H s
38 1.102836 2 C pz 67 0.954335 3 C pz
34 -0.899751 2 C pz 13 0.888590 1 C pz
26 -0.809831 1 C dxz 63 -0.775893 3 C pz
42 -0.666793 2 C pz 9 0.643761 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.810994D+00
MO Center= 4.8D-01, -2.5D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.439924 3 C s 139 3.528233 9 H s
14 -3.345585 1 C s 129 3.243859 8 H s
43 -2.779562 2 C s 68 -2.465420 3 C s
99 -2.209754 5 H s 45 2.193662 2 C py
89 -2.070597 4 H s 41 -1.863416 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898218D+00
MO Center= 7.2D-01, -3.3D-01, 9.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.282079 2 C pz 67 -1.256664 3 C pz
63 0.890752 3 C pz 34 -0.857846 2 C pz
86 -0.732129 3 C dyz 84 0.546229 3 C dxz
57 -0.538381 2 C dyz 26 -0.524159 1 C dxz
80 0.396106 3 C dyz 71 0.368574 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.941258D+00
MO Center= 6.3D-01, -3.9D-01, 9.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.952057 9 H s 69 -2.938871 3 C px
6 -2.711745 1 C s 109 2.607342 6 H s
39 -2.438242 2 C s 53 2.129144 2 C dxx
35 2.020807 2 C s 64 -1.923469 3 C s
119 -1.898488 7 H s 99 1.841456 5 H s
Vector 101 Occ=0.000000D+00 E= 3.049174D+00
MO Center= -3.1D-01, 8.4D-02, -4.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.175844 1 C s 43 -4.718089 2 C s
129 3.883407 8 H s 64 -3.745953 3 C s
89 3.411046 4 H s 6 -3.342547 1 C s
99 3.281922 5 H s 85 -2.963848 3 C dyy
109 2.771164 6 H s 82 -2.565712 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113560D+00
MO Center= -2.5D-01, 2.2D-01, -6.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.924060 4 H s 99 -1.532251 5 H s
13 1.357724 1 C pz 28 0.869571 1 C dyz
78 -0.806059 3 C dxz 51 -0.798188 2 C dyz
9 0.692895 1 C pz 22 -0.624654 1 C dyz
57 0.572800 2 C dyz 88 -0.554021 4 H s
Vector 103 Occ=0.000000D+00 E= 3.153910D+00
MO Center= -2.7D-01, 3.7D-02, 4.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.950968 1 C s 99 -2.259184 5 H s
119 -1.763762 7 H s 53 1.427878 2 C dxx
35 1.402651 2 C s 40 1.406995 2 C px
12 1.182784 1 C py 39 -1.144861 2 C s
109 1.091991 6 H s 139 1.077313 9 H s
Vector 104 Occ=0.000000D+00 E= 3.158621D+00
MO Center= 6.2D-01, -4.1D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.211892 3 C dyz 10 1.102166 1 C s
89 -1.028157 4 H s 26 1.002904 1 C dxz
49 0.817061 2 C dxz 119 -0.684641 7 H s
13 -0.664292 1 C pz 40 0.649775 2 C px
86 -0.629351 3 C dyz 78 0.600135 3 C dxz
Vector 105 Occ=0.000000D+00 E= 3.172700D+00
MO Center= 4.0D-01, -2.4D-01, 5.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.296590 3 C s 43 2.135059 2 C s
68 -2.111524 3 C s 82 1.914146 3 C dxx
139 -1.870975 9 H s 54 1.592545 2 C dxy
72 -1.421906 3 C s 39 -1.402353 2 C s
83 1.209677 3 C dxy 87 1.085606 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.211462D+00
MO Center= -6.2D-02, 1.3D-01, 3.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.961480 1 C s 40 3.005183 2 C px
119 -2.309901 7 H s 41 1.917203 2 C py
109 -1.711000 6 H s 70 -1.509801 3 C py
69 -1.449602 3 C px 89 -1.344193 4 H s
14 -1.292375 1 C s 11 1.256288 1 C px
Vector 107 Occ=0.000000D+00 E= 3.223810D+00
MO Center= -3.3D-01, 1.3D-01, -9.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.471938 1 C s 40 1.394234 2 C px
109 -1.016507 6 H s 28 0.969329 1 C dyz
26 -0.940745 1 C dxz 119 -0.923486 7 H s
14 -0.816765 1 C s 70 -0.761912 3 C py
20 0.744205 1 C dxz 78 0.739359 3 C dxz
Vector 108 Occ=0.000000D+00 E= 3.241352D+00
MO Center= -1.6D-01, -8.1D-02, -2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.622740 3 C s 43 -2.787138 2 C s
41 2.176698 2 C py 25 -1.935004 1 C dxy
69 -1.819160 3 C px 72 1.799839 3 C s
14 1.722068 1 C s 83 -1.500177 3 C dxy
39 -1.464132 2 C s 109 1.460531 6 H s
Vector 109 Occ=0.000000D+00 E= 3.392028D+00
MO Center= 4.3D-01, -2.3D-01, 5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.996381 1 C s 40 4.922773 2 C px
72 4.553479 3 C s 39 -3.065053 2 C s
11 2.718574 1 C px 43 -2.670904 2 C s
45 2.352456 2 C py 68 -2.191449 3 C s
70 -1.786327 3 C py 119 -1.770436 7 H s
Vector 110 Occ=0.000000D+00 E= 3.414192D+00
MO Center= -1.7D-01, 2.7D-01, -3.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.048030 2 C dyz 72 -1.052843 3 C s
9 1.033299 1 C pz 26 -1.027554 1 C dxz
49 -0.997194 2 C dxz 43 0.942639 2 C s
10 -0.919644 1 C s 55 0.770689 2 C dxz
99 -0.770031 5 H s 28 -0.764437 1 C dyz
Vector 111 Occ=0.000000D+00 E= 3.442869D+00
MO Center= 5.3D-02, 1.3D-01, 4.1D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.090832 3 C s 68 -4.070346 3 C s
43 -3.691441 2 C s 44 -2.622797 2 C px
89 2.578661 4 H s 41 -2.346076 2 C py
99 2.321046 5 H s 6 -2.297868 1 C s
39 2.111603 2 C s 74 1.941254 3 C py
Vector 112 Occ=0.000000D+00 E= 3.482565D+00
MO Center= 1.2D-01, -2.4D-01, 2.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.026881 9 H s 64 -1.854742 3 C s
65 -1.851997 3 C px 82 -1.754746 3 C dxx
145 -1.634874 9 H px 25 1.530318 1 C dxy
14 -1.272402 1 C s 39 1.270077 2 C s
41 -1.276011 2 C py 10 -0.910416 1 C s
Vector 113 Occ=0.000000D+00 E= 3.528162D+00
MO Center= -3.2D-01, 2.1D-01, -7.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.588035 1 C dxz 55 1.491839 2 C dxz
13 1.467335 1 C pz 28 1.411621 1 C dyz
89 1.094742 4 H s 42 -1.037882 2 C pz
129 -1.010509 8 H s 20 -0.982282 1 C dxz
109 0.952640 6 H s 22 -0.902930 1 C dyz
Vector 114 Occ=0.000000D+00 E= 3.539288D+00
MO Center= -2.0D-01, 4.7D-02, 8.8D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.285851 6 H s 129 -3.181477 8 H s
64 3.024222 3 C s 85 2.182101 3 C dyy
139 -1.993768 9 H s 8 1.978954 1 C py
68 -1.860737 3 C s 12 1.725411 1 C py
82 1.670786 3 C dxx 6 -1.581766 1 C s
Vector 115 Occ=0.000000D+00 E= 3.587567D+00
MO Center= -1.0D+00, 3.4D-01, -1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.439911 5 H s 9 3.292327 1 C pz
89 3.163594 4 H s 28 2.801304 1 C dyz
13 2.478416 1 C pz 5 -1.285164 1 C pz
26 -1.248261 1 C dxz 97 1.064539 4 H pz
107 1.068550 5 H pz 105 -0.881782 5 H px
Vector 116 Occ=0.000000D+00 E= 3.605063D+00
MO Center= 8.9D-02, -1.1D-02, 5.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.075077 2 C s 43 -2.691297 2 C s
119 -2.310074 7 H s 53 2.150659 2 C dxx
11 -1.966277 1 C px 66 -1.868603 3 C py
35 1.829462 2 C s 14 1.639470 1 C s
109 -1.577190 6 H s 70 -1.482340 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667417D+00
MO Center= -1.1D-01, -1.0D-02, -6.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.539629 2 C s 43 -4.405868 2 C s
64 -4.271851 3 C s 129 4.118949 8 H s
85 -3.515957 3 C dyy 53 3.004642 2 C dxx
139 2.962333 9 H s 82 -2.882773 3 C dxx
14 2.704050 1 C s 109 2.466650 6 H s
Vector 118 Occ=0.000000D+00 E= 3.675822D+00
MO Center= 4.2D-01, -8.4D-02, 3.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.541332 2 C s 43 -1.301760 2 C s
57 1.137638 2 C dyz 86 1.091248 3 C dyz
51 -1.045416 2 C dyz 55 -1.030383 2 C dxz
64 -1.006315 3 C s 49 0.988464 2 C dxz
109 0.992465 6 H s 80 -0.881374 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.747913D+00
MO Center= 1.3D-01, 8.9D-02, -1.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.816293 2 C dxy 83 -3.246080 3 C dxy
72 -2.657306 3 C s 14 2.351648 1 C s
37 2.348882 2 C py 119 -2.274462 7 H s
66 2.093843 3 C py 129 1.913018 8 H s
25 1.879954 1 C dxy 68 1.672518 3 C s
Vector 120 Occ=0.000000D+00 E= 3.795181D+00
MO Center= -9.6D-01, 2.2D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.651625 1 C s 139 1.591108 9 H s
44 1.464210 2 C px 83 -1.387100 3 C dxy
129 1.325954 8 H s 68 1.275249 3 C s
41 1.150654 2 C py 40 -1.118618 2 C px
6 -1.053420 1 C s 65 -1.019199 3 C px
Vector 121 Occ=0.000000D+00 E= 3.815154D+00
MO Center= -3.4D-01, -1.9D-02, 3.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.352138 8 H s 56 -2.008088 2 C dyy
6 -1.857419 1 C s 44 1.854250 2 C px
14 1.822634 1 C s 29 -1.772315 1 C dzz
40 -1.778979 2 C px 139 1.780004 9 H s
119 1.742898 7 H s 83 -1.726530 3 C dxy
Vector 122 Occ=0.000000D+00 E= 3.828884D+00
MO Center= 3.6D-01, -2.7D-01, 3.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.527771 7 H s 139 -4.437832 9 H s
82 4.066297 3 C dxx 54 -3.395258 2 C dxy
56 -3.243294 2 C dyy 65 2.265265 3 C px
37 -1.798915 2 C py 35 -1.769044 2 C s
68 -1.730182 3 C s 145 1.546006 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935453D+00
MO Center= 8.3D-01, 1.1D-02, 9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.703305 7 H pz 144 0.657536 9 H pz
55 0.652680 2 C dxz 127 -0.569514 7 H pz
134 0.533737 8 H pz 49 -0.501954 2 C dxz
86 -0.480727 3 C dyz 137 -0.470519 8 H pz
147 -0.459638 9 H pz 43 -0.413074 2 C s
Vector 124 Occ=0.000000D+00 E= 3.946046D+00
MO Center= -9.3D-01, 2.1D-01, -2.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.921136 1 C dxz 99 0.707345 5 H s
9 -0.677858 1 C pz 102 0.641020 5 H px
92 -0.637386 4 H px 20 -0.578183 1 C dxz
107 -0.576428 5 H pz 134 0.576613 8 H pz
95 0.482182 4 H px 68 -0.471971 3 C s
Vector 125 Occ=0.000000D+00 E= 3.994287D+00
MO Center= 1.0D+00, -5.8D-01, 7.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.941195 2 C s 14 -1.228146 1 C s
10 -0.987892 1 C s 72 -0.874432 3 C s
56 0.858304 2 C dyy 53 -0.745995 2 C dxx
143 -0.704608 9 H py 84 -0.678351 3 C dxz
12 0.623863 1 C py 119 -0.596192 7 H s
Vector 126 Occ=0.000000D+00 E= 3.996152D+00
MO Center= 1.0D+00, -4.2D-01, 2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.709982 2 C s 14 -1.388927 1 C s
10 -0.754722 1 C s 144 0.747775 9 H pz
78 -0.694243 3 C dxz 84 0.687088 3 C dxz
147 -0.655735 9 H pz 53 -0.570031 2 C dxx
12 0.538685 1 C py 72 -0.537292 3 C s
Vector 127 Occ=0.000000D+00 E= 4.009958D+00
MO Center= -5.0D-01, 2.8D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.850675 3 C s 43 -2.512462 2 C s
45 1.967460 2 C py 68 -1.837194 3 C s
40 1.561941 2 C px 10 1.525181 1 C s
39 1.523907 2 C s 54 -1.504848 2 C dxy
73 -1.191392 3 C px 82 1.105434 3 C dxx
Vector 128 Occ=0.000000D+00 E= 4.019674D+00
MO Center= 2.6D-01, 4.4D-03, -5.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.809388 3 C s 43 -1.593649 2 C s
45 0.884600 2 C py 57 -0.802033 2 C dyz
10 0.757807 1 C s 54 -0.707429 2 C dxy
40 0.701751 2 C px 134 0.692642 8 H pz
124 -0.670801 7 H pz 51 0.626170 2 C dyz
Vector 129 Occ=0.000000D+00 E= 4.055631D+00
MO Center= -4.9D-01, 1.8D-01, -7.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.318147 1 C s 39 -3.097462 2 C s
72 -3.021829 3 C s 68 1.530333 3 C s
129 -1.511661 8 H s 36 -1.311368 2 C px
119 1.283004 7 H s 109 -1.273741 6 H s
44 1.216854 2 C px 7 -1.173981 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114596D+00
MO Center= -1.3D+00, 5.6D-02, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.941145 1 C dyz 114 0.922364 6 H pz
13 0.912982 1 C pz 117 -0.901998 6 H pz
22 0.619023 1 C dyz 9 -0.580014 1 C pz
20 0.544670 1 C dxz 26 -0.513625 1 C dxz
93 0.487897 4 H py 42 -0.428137 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.131702D+00
MO Center= -1.3D+00, 7.6D-01, -4.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.262507 2 C s 12 1.204489 1 C py
72 -1.040816 3 C s 119 1.020591 7 H s
10 -0.928878 1 C s 54 -0.923809 2 C dxy
27 0.864251 1 C dyy 41 -0.816858 2 C py
106 -0.759093 5 H py 103 0.742137 5 H py
Vector 132 Occ=0.000000D+00 E= 4.152755D+00
MO Center= -3.2D-01, -1.0D-01, -5.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.506480 2 C s 119 3.406694 7 H s
43 -3.125903 2 C s 10 -2.966491 1 C s
56 -2.885520 2 C dyy 14 2.812501 1 C s
35 -2.465904 2 C s 82 1.978501 3 C dxx
54 -1.869299 2 C dxy 64 1.836981 3 C s
Vector 133 Occ=0.000000D+00 E= 4.201452D+00
MO Center= 5.4D-01, -5.2D-01, 8.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.730176 3 C s 39 -3.420172 2 C s
72 -3.129685 3 C s 43 2.919741 2 C s
64 -1.948319 3 C s 70 1.838857 3 C py
10 -1.672391 1 C s 35 1.568583 2 C s
40 -1.571250 2 C px 56 1.567895 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.268820D+00
MO Center= -3.5D-01, 6.8D-01, -7.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.722391 3 C s 39 -3.207464 2 C s
41 2.362012 2 C py 14 1.923220 1 C s
53 1.886258 2 C dxx 72 -1.887231 3 C s
85 -1.612332 3 C dyy 54 -1.263869 2 C dxy
129 1.228046 8 H s 10 1.195363 1 C s
Vector 135 Occ=0.000000D+00 E= 4.443233D+00
MO Center= 3.6D-03, 5.2D-02, 3.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.605237 1 C s 39 3.217020 2 C s
139 2.763886 9 H s 43 -2.521436 2 C s
68 -2.318068 3 C s 119 -2.176451 7 H s
82 -2.099577 3 C dxx 129 1.795578 8 H s
54 1.354002 2 C dxy 64 -1.310880 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643165D+00
MO Center= 7.3D-01, -3.4D-01, 9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.342321 1 C s 43 -3.780839 2 C s
129 -2.443781 8 H s 53 -2.009369 2 C dxx
85 2.014989 3 C dyy 44 1.926830 2 C px
68 1.935397 3 C s 35 -1.912185 2 C s
139 -1.866744 9 H s 6 1.710310 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913377D+00
MO Center= 6.1D-02, 3.6D-01, -5.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.228664 1 C s 53 -2.170844 2 C dxx
10 -1.907772 1 C s 139 -1.903300 9 H s
24 1.735464 1 C dxx 7 1.667333 1 C px
36 1.529620 2 C px 82 1.422872 3 C dxx
64 1.407954 3 C s 29 1.364813 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.050746D+00
MO Center= -1.4D+00, 7.0D-01, -1.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.412701 1 C pz 22 1.214363 1 C dyz
20 -0.944988 1 C dxz 89 0.867857 4 H s
99 -0.869524 5 H s 94 0.743234 4 H pz
104 0.695230 5 H pz 43 -0.686152 2 C s
72 0.658506 3 C s 90 -0.549708 4 H s
Vector 139 Occ=0.000000D+00 E= 5.063805D+00
MO Center= 3.5D-01, -7.3D-01, 8.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.851283 2 C px 14 1.802974 1 C s
73 -1.242516 3 C px 66 1.183254 3 C py
130 -1.117611 8 H s 74 -1.016451 3 C py
140 0.942211 9 H s 77 -0.823273 3 C dxy
133 0.782296 8 H py 121 -0.776315 7 H s
Vector 140 Occ=0.000000D+00 E= 5.184300D+00
MO Center= 3.6D-01, -8.7D-02, 3.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.031470 2 C s 54 -2.796003 2 C dxy
37 -2.620451 2 C py 66 -2.382390 3 C py
72 -2.351018 3 C s 119 2.152328 7 H s
83 1.817291 3 C dxy 139 -1.608895 9 H s
39 -1.551155 2 C s 65 1.516459 3 C px
Vector 141 Occ=0.000000D+00 E= 5.222359D+00
MO Center= -3.4D-01, -3.8D-02, -5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.585916 2 C dyy 119 -2.280676 7 H s
82 -2.035545 3 C dxx 54 2.008635 2 C dxy
35 1.632471 2 C s 72 1.523388 3 C s
8 1.400638 1 C py 43 -1.397270 2 C s
45 1.365874 2 C py 64 -1.370479 3 C s
Vector 142 Occ=0.000000D+00 E= 8.655244D+00
MO Center= 7.0D-01, -2.1D-01, 8.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.378903 3 C s 43 5.345326 2 C s
39 -4.743567 2 C s 35 -4.431952 2 C s
68 -3.485963 3 C s 14 -2.767706 1 C s
72 -2.375603 3 C s 76 2.295451 3 C dxx
79 2.265988 3 C dyy 81 2.271385 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812652D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.157138 1 C s 6 6.663169 1 C s
21 -3.165602 1 C dyy 23 -3.175206 1 C dzz
18 -3.131312 1 C dxx 27 -2.504019 1 C dyy
24 -2.395939 1 C dxx 29 -2.403043 1 C dzz
43 -2.256481 2 C s 14 1.867083 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948635D+00
MO Center= 6.2D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.761574 2 C s 68 -5.900949 3 C s
35 4.404315 2 C s 64 -4.261720 3 C s
43 -3.753820 2 C s 72 3.765606 3 C s
50 -2.317168 2 C dyy 52 -2.307119 2 C dzz
47 -2.273014 2 C dxx 79 2.192969 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465760D+01
MO Center= 6.8D-01, -2.6D-01, 8.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.181406 2 C s 64 -5.097370 3 C s
39 -4.991609 2 C s 68 -4.772722 3 C s
35 -3.396937 2 C s 14 -3.327176 1 C s
60 3.339675 3 C s 31 2.810885 2 C s
72 -2.192450 3 C s 53 2.007717 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532457D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.673466 1 C s 6 5.678359 1 C s
2 -4.382876 1 C s 39 -3.588550 2 C s
27 -2.772140 1 C dyy 23 -2.691874 1 C dzz
21 -2.671963 1 C dyy 18 -2.630460 1 C dxx
24 -2.614617 1 C dxx 29 -2.584388 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561303D+01
MO Center= 5.9D-01, -1.3D-01, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.824838 2 C s 68 -6.686792 3 C s
43 -5.492554 2 C s 72 4.888239 3 C s
35 4.169773 2 C s 64 -3.654715 3 C s
31 -3.354530 2 C s 60 3.013714 3 C s
53 -2.491194 2 C dxx 58 -2.262690 2 C dzz
center of mass
--------------
x = 0.05156351 y = -0.00374055 z = 0.00534855
moments of inertia (a.u.)
------------------
69.551178116178 59.752102182612 -19.291833293661
59.752102182612 165.151551762581 9.810143493094
-19.291833293661 9.810143493094 218.434858033648
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.138125 -0.068140 -0.068140 -0.001845
1 0 1 0 0.094152 0.046970 0.046970 0.000212
1 0 0 1 -0.013348 -0.014216 -0.014216 0.015084
2 2 0 0 -14.574464 -58.013528 -58.013528 101.452593
2 1 1 0 0.025010 17.859042 17.859042 -35.693073
2 1 0 1 0.194037 -5.945411 -5.945411 12.084859
2 0 2 0 -14.240878 -28.904568 -28.904568 43.568257
2 0 1 1 -0.142881 3.009068 3.009068 -6.161018
2 0 0 2 -16.388479 -11.753240 -11.753240 7.118000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.218438 0.719423 -0.271685 -0.000013 0.000002 -0.000040
2 C 0.597925 0.662769 0.010985 0.000012 -0.000008 -0.000234
3 C 1.985023 -1.408648 0.295923 -0.000018 -0.000038 0.000191
4 H -2.776965 1.764555 -1.961897 -0.000040 0.000188 0.000150
5 H -3.100345 1.676114 1.332853 0.000013 -0.000199 0.000149
6 H -3.004064 -1.180020 -0.395477 0.000022 0.000020 -0.000169
7 H 1.541711 2.485024 -0.009477 0.000035 -0.000003 -0.000213
8 H 1.135465 -3.271035 0.329306 -0.000008 0.000019 0.000081
9 H 4.015291 -1.315691 0.508434 -0.000002 0.000017 0.000083
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.07 |
----------------------------------------
| WALL | 0.01 | 0.07 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -117.95303524 -3.7D-06 0.00015 0.00006 0.00151 0.00303 8.6
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49814 0.00001
2 Stretch 1 4 1.09235 -0.00002
3 Stretch 1 5 1.09318 0.00002
4 Stretch 1 6 1.08970 -0.00002
5 Stretch 2 3 1.32780 0.00003
6 Stretch 2 7 1.08601 0.00002
7 Stretch 3 8 1.08337 -0.00001
8 Stretch 3 9 1.08136 0.00001
9 Bend 1 2 3 125.29546 -0.00000
10 Bend 1 2 7 116.02238 0.00000
11 Bend 2 1 4 111.16486 0.00004
12 Bend 2 1 5 110.87950 -0.00004
13 Bend 2 1 6 111.53535 0.00000
14 Bend 2 3 8 121.56283 0.00000
15 Bend 2 3 9 121.56675 -0.00001
16 Bend 3 2 7 118.68036 -0.00000
17 Bend 4 1 5 106.61833 0.00000
18 Bend 4 1 6 108.33469 0.00000
19 Bend 5 1 6 108.11919 -0.00000
20 Bend 8 3 9 116.87036 0.00001
21 Torsion 1 2 3 8 0.50116 -0.00001
22 Torsion 1 2 3 9 -179.40287 0.00007
23 Torsion 3 2 1 4 -126.42317 -0.00015
24 Torsion 3 2 1 5 115.15734 -0.00015
25 Torsion 3 2 1 6 -5.39749 -0.00012
26 Torsion 4 1 2 7 54.07360 -0.00010
27 Torsion 5 1 2 7 -64.34590 -0.00010
28 Torsion 6 1 2 7 175.09927 -0.00006
29 Torsion 7 2 3 8 179.99233 -0.00006
30 Torsion 7 2 3 9 0.08830 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Time after variat. SCF: 8.9
Time prior to 1st pass: 8.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9529879028 -1.89D+02 9.67D-05 3.32D-04 9.1
d= 0,ls=0.0,diis 2 -117.9530498374 -6.19D-05 1.79D-05 2.49D-06 9.3
d= 0,ls=0.0,diis 3 -117.9530506276 -7.90D-07 2.74D-06 1.62D-07 9.5
Total DFT energy = -117.953050627602
One electron energy = -297.141919780129
Coulomb energy = 126.834029747678
Exchange-Corr. energy = -18.508442704805
Nuclear repulsion energy = 70.863282109654
Numeric. integr. density = 23.999997186755
Total iterative time = 0.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017932D+01
MO Center= 3.2D-01, 3.5D-01, 1.3D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564835 2 C s 31 0.452875 2 C s
39 0.068677 2 C s 43 -0.057626 2 C s
72 0.035639 3 C s 35 0.029865 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016971D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452963 1 C s
10 0.059222 1 C s 6 0.035721 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016315D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564853 3 C s 60 0.452962 3 C s
68 0.057708 3 C s 64 0.036853 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911354D-01
MO Center= 8.0D-02, 6.1D-02, 6.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343915 2 C s 64 0.256299 3 C s
6 0.252724 1 C s 39 0.139886 2 C s
31 -0.128692 2 C s 68 0.098114 3 C s
60 -0.096657 3 C s 2 -0.093471 1 C s
30 -0.086666 2 C s 10 0.079683 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898928D-01
MO Center= -2.6D-01, 1.3D-02, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341940 1 C s 64 -0.307036 3 C s
10 0.148766 1 C s 2 -0.126118 1 C s
68 -0.118396 3 C s 36 -0.111969 2 C px
60 0.110454 3 C s 1 -0.084144 1 C s
89 0.083433 4 H s 99 0.082409 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579036D-01
MO Center= 3.8D-01, -8.1D-02, 4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300875 2 C s 64 -0.232555 3 C s
119 0.140308 7 H s 39 0.132509 2 C s
6 -0.129934 1 C s 129 -0.116687 8 H s
66 0.115028 3 C py 118 0.114503 7 H s
68 -0.110305 3 C s 31 -0.101660 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717643D-01
MO Center= 4.5D-01, -6.8D-02, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204413 3 C px 139 0.171827 9 H s
37 0.158997 2 C py 61 0.151039 3 C px
8 0.126785 1 C py 138 0.125176 9 H s
119 0.121983 7 H s 33 0.117566 2 C py
69 0.097625 3 C px 7 -0.091599 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268393D-01
MO Center= 2.0D-02, -3.9D-01, 2.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225611 3 C py 129 -0.181912 8 H s
36 0.175090 2 C px 62 0.165889 3 C py
7 -0.161716 1 C px 109 0.131677 6 H s
128 -0.125105 8 H s 32 0.122827 2 C px
37 -0.120530 2 C py 70 0.117456 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170349D-01
MO Center= -1.2D+00, 5.6D-01, -1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276365 1 C pz 99 0.203045 5 H s
5 0.197015 1 C pz 89 -0.186355 4 H s
13 0.165930 1 C pz 98 0.142603 5 H s
88 -0.130892 4 H s 38 0.106022 2 C pz
100 0.091868 5 H s 90 -0.085793 4 H s
Vector 10 Occ=2.000000D+00 E=-3.770088D-01
MO Center= -5.5D-01, 1.1D-01, -9.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226726 1 C py 109 -0.180830 6 H s
4 0.163433 1 C py 65 -0.152641 3 C px
12 0.150136 1 C py 89 0.135912 4 H s
37 -0.132785 2 C py 108 -0.124222 6 H s
139 -0.117195 9 H s 61 -0.111203 3 C px
Vector 11 Occ=2.000000D+00 E=-3.501206D-01
MO Center= 3.5D-01, -6.0D-02, 3.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178394 1 C px 119 -0.176321 7 H s
36 -0.171062 2 C px 129 -0.146194 8 H s
139 0.138403 9 H s 118 -0.130371 7 H s
37 -0.127069 2 C py 3 0.123435 1 C px
65 0.123331 3 C px 32 -0.117376 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631414D-01
MO Center= 5.3D-01, -1.7D-01, 7.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274507 3 C pz 38 0.252665 2 C pz
71 0.235878 3 C pz 42 0.210034 2 C pz
63 0.183314 3 C pz 34 0.167321 2 C pz
99 -0.098593 5 H s 89 0.090731 4 H s
100 -0.083207 5 H s 9 -0.078626 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.688634D-03
MO Center= -6.1D-01, 5.3D-01, -8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.153348 1 C s 43 -3.710767 2 C s
72 2.458069 3 C s 44 1.835757 2 C px
121 -1.653385 7 H s 45 1.290519 2 C py
91 -1.032655 4 H s 101 -1.032801 5 H s
131 -1.031741 8 H s 111 -0.975288 6 H s
Vector 14 Occ=0.000000D+00 E= 7.653853D-04
MO Center= 5.6D-01, -3.2D-01, 8.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.865064 2 C pz 75 -0.797867 3 C pz
101 -0.520923 5 H s 42 0.425769 2 C pz
91 0.406368 4 H s 72 -0.394766 3 C s
71 -0.356973 3 C pz 43 0.328812 2 C s
38 0.275845 2 C pz 67 -0.225144 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.556346D-02
MO Center= 4.8D-01, 3.1D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.071489 1 C s 121 2.233031 7 H s
43 -1.855516 2 C s 141 1.804211 9 H s
111 -1.638764 6 H s 72 -1.621506 3 C s
45 -0.843028 2 C py 101 -0.668992 5 H s
73 -0.638455 3 C px 91 -0.617872 4 H s
Vector 16 Occ=0.000000D+00 E= 1.733281D-02
MO Center= 4.9D-01, -1.1D+00, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.029175 3 C s 43 -4.346943 2 C s
131 -2.546027 8 H s 141 -1.151596 9 H s
91 1.095426 4 H s 121 0.992121 7 H s
101 0.929085 5 H s 73 -0.529080 3 C px
45 0.508383 2 C py 15 0.481338 1 C px
Vector 17 Occ=0.000000D+00 E= 3.506079D-02
MO Center= -1.4D+00, 1.5D+00, -3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.612477 5 H s 91 3.310985 4 H s
17 1.599823 1 C pz 43 1.435193 2 C s
72 -1.362394 3 C s 45 -0.557653 2 C py
46 -0.472075 2 C pz 73 0.392616 3 C px
111 0.352951 6 H s 14 -0.286585 1 C s
Vector 18 Occ=0.000000D+00 E= 4.485556D-02
MO Center= 7.4D-01, -8.4D-02, 4.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.691064 9 H s 121 5.339126 7 H s
131 4.331016 8 H s 73 3.802200 3 C px
45 -3.107393 2 C py 44 -2.859254 2 C px
74 2.267852 3 C py 43 -2.200173 2 C s
91 -1.615246 4 H s 101 -1.385609 5 H s
Vector 19 Occ=0.000000D+00 E= 5.576906D-02
MO Center= -9.3D-01, -1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.583997 6 H s 131 -4.089912 8 H s
72 -3.879809 3 C s 43 3.349667 2 C s
91 -2.307767 4 H s 141 2.182657 9 H s
16 2.101587 1 C py 101 -1.910212 5 H s
74 -1.812227 3 C py 45 -1.741545 2 C py
Vector 20 Occ=0.000000D+00 E= 7.872226D-02
MO Center= -4.1D-01, 1.3D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.097666 2 C s 72 -11.315872 3 C s
14 -7.690742 1 C s 45 -5.012141 2 C py
121 4.507753 7 H s 15 -3.339961 1 C px
16 3.102681 1 C py 73 2.693968 3 C px
44 -2.497976 2 C px 111 2.079528 6 H s
Vector 21 Occ=0.000000D+00 E= 8.756626D-02
MO Center= 5.9D-01, -4.6D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.409767 2 C s 72 -2.345857 3 C s
91 -1.833877 4 H s 14 -1.774963 1 C s
101 1.505456 5 H s 45 -1.136904 2 C py
75 -1.007175 3 C pz 73 0.870560 3 C px
121 0.870222 7 H s 17 -0.705595 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.283005D-02
MO Center= -7.6D-01, -1.4D-01, 1.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.094178 2 C s 17 -3.837296 1 C pz
72 -3.815048 3 C s 46 2.523768 2 C pz
91 -2.270666 4 H s 14 -2.029129 1 C s
101 1.752626 5 H s 45 -1.662099 2 C py
90 -1.168315 4 H s 100 1.169995 5 H s
Vector 23 Occ=0.000000D+00 E= 9.849184D-02
MO Center= -3.8D-01, 1.1D+00, -4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.755594 2 C s 14 -17.790563 1 C s
72 -11.615778 3 C s 45 -5.831784 2 C py
73 5.817506 3 C px 44 -5.623520 2 C px
15 -5.252128 1 C px 121 5.263539 7 H s
141 -4.727870 9 H s 131 3.740436 8 H s
Vector 24 Occ=0.000000D+00 E= 1.116051D-01
MO Center= 6.0D-01, -1.4D-01, 8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.272800 2 C s 14 -11.787204 1 C s
44 -5.731462 2 C px 72 -4.731174 3 C s
73 4.546789 3 C px 74 -2.564983 3 C py
121 2.338111 7 H s 111 2.278662 6 H s
141 -2.036847 9 H s 15 -2.009274 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218239D-01
MO Center= -8.6D-01, 5.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.336401 1 C s 72 4.348542 3 C s
43 -3.776548 2 C s 111 -3.556186 6 H s
44 3.450681 2 C px 45 2.678535 2 C py
91 -2.664025 4 H s 101 -2.497747 5 H s
141 -2.265672 9 H s 121 -2.168783 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377888D-01
MO Center= 3.0D-01, 1.3D-01, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.635805 1 C s 72 -14.511684 3 C s
44 11.642794 2 C px 15 6.667755 1 C px
74 -5.917052 3 C py 121 -5.286865 7 H s
101 2.690587 5 H s 16 -2.492654 1 C py
91 2.420090 4 H s 131 -2.077261 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383107D-01
MO Center= 2.0D-01, -2.9D-01, 4.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.188421 1 C s 72 -7.092812 3 C s
43 -7.005786 2 C s 44 6.480537 2 C px
74 -5.109333 3 C py 131 -4.845279 8 H s
111 -3.615208 6 H s 15 3.078491 1 C px
121 3.009904 7 H s 16 -2.243679 1 C py
Vector 28 Occ=0.000000D+00 E= 1.452444D-01
MO Center= 1.6D-01, -2.8D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.160026 3 C s 91 4.368754 4 H s
101 -3.592278 5 H s 131 -2.976598 8 H s
43 -2.960394 2 C s 17 2.612828 1 C pz
111 1.941080 6 H s 46 1.919496 2 C pz
141 -1.753408 9 H s 75 -1.688733 3 C pz
Vector 29 Occ=0.000000D+00 E= 1.460279D-01
MO Center= 5.7D-01, -1.2D+00, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.011390 3 C s 43 -6.367394 2 C s
131 -6.151459 8 H s 111 3.790277 6 H s
44 3.431922 2 C px 68 -2.851331 3 C s
101 2.680599 5 H s 74 -2.483777 3 C py
15 2.243106 1 C px 141 -2.060939 9 H s
Vector 30 Occ=0.000000D+00 E= 1.598337D-01
MO Center= 7.4D-01, 3.0D-01, 7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.298221 3 C s 45 11.076099 2 C py
73 -9.818756 3 C px 121 -9.595818 7 H s
14 -9.539638 1 C s 141 9.102769 9 H s
131 -5.942952 8 H s 43 4.194337 2 C s
15 -3.429916 1 C px 16 -3.014356 1 C py
Vector 31 Occ=0.000000D+00 E= 1.668867D-01
MO Center= -4.6D-01, 4.3D-02, 2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.519246 3 C s 43 -38.523533 2 C s
45 17.282217 2 C py 44 -16.575730 2 C px
74 14.606904 3 C py 14 -12.969494 1 C s
111 -10.821334 6 H s 16 -8.372851 1 C py
131 7.565624 8 H s 15 -4.782948 1 C px
Vector 32 Occ=0.000000D+00 E= 1.871208D-01
MO Center= -1.1D+00, 9.0D-01, -4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.096261 2 C s 91 3.066078 4 H s
72 -2.858134 3 C s 90 -2.521238 4 H s
101 -2.284170 5 H s 100 1.892344 5 H s
13 -1.790263 1 C pz 131 1.520265 8 H s
73 1.317848 3 C px 17 1.279978 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.971881D-01
MO Center= 7.6D-02, -1.5D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.366698 3 C s 43 -16.729627 2 C s
14 -7.385839 1 C s 73 -6.593253 3 C px
44 -5.845077 2 C px 45 4.869512 2 C py
141 4.136464 9 H s 74 2.981108 3 C py
131 -2.922882 8 H s 15 -2.396136 1 C px
Vector 34 Occ=0.000000D+00 E= 2.083157D-01
MO Center= 1.5D-01, -2.6D-01, 2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.537086 1 C s 43 -26.346795 2 C s
44 16.651904 2 C px 15 10.171031 1 C px
74 -5.520148 3 C py 131 -4.068853 8 H s
72 -4.045313 3 C s 68 3.849821 3 C s
130 -3.542552 8 H s 45 -2.060428 2 C py
Vector 35 Occ=0.000000D+00 E= 2.244305D-01
MO Center= 3.3D-01, 1.0D-03, 4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.822400 2 C s 72 -58.389974 3 C s
45 -20.752047 2 C py 14 -19.851356 1 C s
74 -10.930698 3 C py 73 6.643653 3 C px
121 6.575824 7 H s 16 6.042298 1 C py
39 -4.424166 2 C s 15 -4.377183 1 C px
Vector 36 Occ=0.000000D+00 E= 2.612769D-01
MO Center= -3.9D-02, 2.6D-01, 2.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.709124 1 C s 44 15.355105 2 C px
72 -11.425308 3 C s 74 -6.987714 3 C py
121 -6.777606 7 H s 15 6.431822 1 C px
73 -6.340854 3 C px 131 -5.808989 8 H s
141 5.832372 9 H s 43 -5.002406 2 C s
Vector 37 Occ=0.000000D+00 E= 2.908954D-01
MO Center= -1.2D+00, 2.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.117001 1 C s 72 -22.180786 3 C s
45 -8.678023 2 C py 10 7.796873 1 C s
73 6.941938 3 C px 100 -5.387965 5 H s
39 -5.180782 2 C s 90 -5.203448 4 H s
44 4.497309 2 C px 110 -4.430854 6 H s
Vector 38 Occ=0.000000D+00 E= 3.502306D-01
MO Center= 3.3D-01, -1.8D-01, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.158708 2 C s 14 -19.094229 1 C s
72 -16.509203 3 C s 45 -13.664845 2 C py
73 13.308092 3 C px 44 -12.217733 2 C px
121 8.848025 7 H s 141 -7.265910 9 H s
131 6.968988 8 H s 10 -5.601406 1 C s
Vector 39 Occ=0.000000D+00 E= 3.764351D-01
MO Center= 2.8D-01, -2.8D-01, 2.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.122412 3 C s 68 8.668693 3 C s
39 -7.427110 2 C s 14 6.032256 1 C s
44 5.279733 2 C px 74 -4.439824 3 C py
43 4.299060 2 C s 41 3.906102 2 C py
70 3.900720 3 C py 45 -2.959602 2 C py
Vector 40 Occ=0.000000D+00 E= 4.060310D-01
MO Center= 2.8D-01, -1.6D-01, 5.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.434186 2 C s 68 -6.575568 3 C s
14 -5.978570 1 C s 72 -5.576953 3 C s
45 -4.112466 2 C py 44 -2.705385 2 C px
15 -2.474259 1 C px 121 2.278870 7 H s
64 2.223747 3 C s 39 -1.955714 2 C s
Vector 41 Occ=0.000000D+00 E= 4.340795D-01
MO Center= -1.1D+00, 1.3D-01, -2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.139705 2 C s 14 -4.668096 1 C s
39 -2.953918 2 C s 17 -2.615416 1 C pz
100 2.604423 5 H s 10 -2.089991 1 C s
73 -1.888880 3 C px 141 1.770942 9 H s
74 -1.397763 3 C py 101 1.403909 5 H s
Vector 42 Occ=0.000000D+00 E= 4.391307D-01
MO Center= -3.0D-01, 1.4D-01, 9.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.978162 2 C s 14 -11.973256 1 C s
72 -9.199810 3 C s 10 -5.625038 1 C s
74 -4.110869 3 C py 39 -3.971627 2 C s
141 3.151583 9 H s 131 -3.135506 8 H s
90 2.840031 4 H s 130 -2.574188 8 H s
Vector 43 Occ=0.000000D+00 E= 4.592284D-01
MO Center= 7.9D-01, 2.3D-01, 7.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.905591 1 C s 39 -6.638031 2 C s
121 -3.484408 7 H s 120 -3.405172 7 H s
43 3.036472 2 C s 44 3.037485 2 C px
10 2.635875 1 C s 72 2.606409 3 C s
45 2.523139 2 C py 140 -2.037632 9 H s
Vector 44 Occ=0.000000D+00 E= 4.763525D-01
MO Center= -9.0D-01, 2.5D-01, -9.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.561765 3 C s 43 9.991516 2 C s
45 -6.961281 2 C py 16 5.250128 1 C py
111 4.970754 6 H s 68 -4.735950 3 C s
74 -4.448868 3 C py 44 4.247434 2 C px
131 -4.022708 8 H s 10 -3.751083 1 C s
Vector 45 Occ=0.000000D+00 E= 5.057245D-01
MO Center= -4.9D-01, 2.9D-01, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.726629 3 C s 43 5.648608 2 C s
10 -3.091858 1 C s 13 1.821941 1 C pz
45 -1.450531 2 C py 90 1.413243 4 H s
14 -1.190533 1 C s 91 -1.169248 4 H s
39 1.081641 2 C s 6 1.013049 1 C s
Vector 46 Occ=0.000000D+00 E= 5.101657D-01
MO Center= 1.6D-01, -9.0D-02, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.378753 1 C s 43 -12.475287 2 C s
72 10.089424 3 C s 39 -5.500279 2 C s
14 5.214215 1 C s 6 -4.188363 1 C s
130 -2.742781 8 H s 27 -2.301742 1 C dyy
120 2.293341 7 H s 29 -2.177904 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.280725D-01
MO Center= 5.5D-01, -1.6D-01, 8.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.939450 1 C pz 68 0.906371 3 C s
45 0.871903 2 C py 72 0.806603 3 C s
17 -0.720366 1 C pz 101 0.721114 5 H s
84 -0.594765 3 C dxz 91 -0.595345 4 H s
90 0.584569 4 H s 100 -0.531274 5 H s
Vector 48 Occ=0.000000D+00 E= 5.388763D-01
MO Center= 2.5D-01, -5.9D-01, 7.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.066633 3 C s 68 -11.317333 3 C s
39 8.950109 2 C s 43 -8.148154 2 C s
10 -4.671307 1 C s 64 3.587763 3 C s
44 -3.505157 2 C px 35 -3.024019 2 C s
14 -2.983861 1 C s 121 2.632600 7 H s
Vector 49 Occ=0.000000D+00 E= 5.528476D-01
MO Center= 6.2D-01, -4.1D-03, 8.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.798652 2 C s 72 -12.657231 3 C s
10 7.123851 1 C s 68 -6.300206 3 C s
14 -3.940829 1 C s 140 3.658731 9 H s
45 -3.617853 2 C py 39 -3.590365 2 C s
74 -2.721673 3 C py 6 -2.368541 1 C s
Vector 50 Occ=0.000000D+00 E= 5.600589D-01
MO Center= -5.8D-02, -1.2D-01, 2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.291549 5 H s 14 2.274429 1 C s
100 -2.250999 5 H s 13 2.189248 1 C pz
39 1.909177 2 C s 43 -1.832535 2 C s
91 -1.502970 4 H s 10 1.327138 1 C s
71 1.312191 3 C pz 90 1.152599 4 H s
Vector 51 Occ=0.000000D+00 E= 5.627875D-01
MO Center= -6.3D-01, 5.8D-01, -3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.799896 1 C s 44 8.050949 2 C px
72 -7.736545 3 C s 10 5.462939 1 C s
68 4.363427 3 C s 39 4.103718 2 C s
43 -4.095577 2 C s 15 3.996083 1 C px
74 -3.297314 3 C py 90 -2.913044 4 H s
Vector 52 Occ=0.000000D+00 E= 5.863748D-01
MO Center= -5.6D-01, -5.8D-01, -5.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.645927 2 C s 72 -15.113209 3 C s
10 -10.513275 1 C s 45 -5.573381 2 C py
14 -5.390322 1 C s 68 4.868750 3 C s
110 4.496887 6 H s 39 -3.453318 2 C s
6 2.889115 1 C s 131 2.479375 8 H s
Vector 53 Occ=0.000000D+00 E= 6.004214D-01
MO Center= -4.3D-02, 1.9D-01, 5.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.166228 5 H s 91 -2.138440 4 H s
43 -2.119955 2 C s 13 2.066634 1 C pz
71 -1.358993 3 C pz 72 1.343406 3 C s
39 1.329097 2 C s 42 1.315287 2 C pz
90 1.226693 4 H s 46 -1.202074 2 C pz
Vector 54 Occ=0.000000D+00 E= 6.076721D-01
MO Center= -2.2D-01, 1.6D-01, -1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.198131 2 C s 72 -19.896978 3 C s
39 -15.708208 2 C s 10 10.541225 1 C s
45 -6.273338 2 C py 68 4.049949 3 C s
14 -3.971351 1 C s 35 3.883103 2 C s
11 3.433457 1 C px 15 -3.429023 1 C px
Vector 55 Occ=0.000000D+00 E= 6.411145D-01
MO Center= 4.4D-01, 6.6D-02, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.848049 1 C pz 43 1.516101 2 C s
100 -1.468637 5 H s 10 1.402017 1 C s
72 -1.294583 3 C s 39 -1.143391 2 C s
42 -1.041734 2 C pz 90 0.727560 4 H s
46 0.555083 2 C pz 71 0.462528 3 C pz
Vector 56 Occ=0.000000D+00 E= 6.754217D-01
MO Center= 5.0D-01, -9.9D-02, 7.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.371556 2 C s 14 2.182888 1 C s
13 1.273021 1 C pz 42 -1.265110 2 C pz
44 1.266109 2 C px 72 1.264392 3 C s
73 -1.160023 3 C px 45 1.073884 2 C py
39 1.056154 2 C s 130 -0.884553 8 H s
Vector 57 Occ=0.000000D+00 E= 6.881877D-01
MO Center= 8.2D-01, -2.5D-01, 8.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.463059 1 C s 43 -16.231941 2 C s
44 11.174353 2 C px 73 -9.047167 3 C px
45 8.752222 2 C py 72 8.194001 3 C s
120 -6.403765 7 H s 121 -5.907542 7 H s
130 -5.746769 8 H s 131 -4.543768 8 H s
Vector 58 Occ=0.000000D+00 E= 7.045563D-01
MO Center= -8.6D-01, 2.5D-01, -9.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.093081 1 C s 10 -10.096009 1 C s
72 -8.515552 3 C s 43 -7.984908 2 C s
44 5.120290 2 C px 15 4.576175 1 C px
40 -4.567813 2 C px 11 -4.039080 1 C px
45 -3.965548 2 C py 39 3.773938 2 C s
Vector 59 Occ=0.000000D+00 E= 7.248205D-01
MO Center= 7.2D-01, -2.0D-01, 8.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.713428 3 C s 43 22.627858 2 C s
39 -15.710386 2 C s 68 15.592090 3 C s
45 -7.581778 2 C py 74 -6.846265 3 C py
41 6.767688 2 C py 70 6.606330 3 C py
44 5.854062 2 C px 40 -5.274654 2 C px
Vector 60 Occ=0.000000D+00 E= 7.818606D-01
MO Center= -2.0D-01, 3.7D-01, -8.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.492868 1 C s 72 -4.415211 3 C s
41 3.892019 2 C py 43 -3.637652 2 C s
45 -2.950733 2 C py 68 2.906881 3 C s
119 -2.300891 7 H s 12 -2.122853 1 C py
39 2.044270 2 C s 44 1.865712 2 C px
Vector 61 Occ=0.000000D+00 E= 7.997942D-01
MO Center= 2.7D-01, -2.4D-01, 2.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.500103 2 C s 10 -4.966302 1 C s
69 4.143821 3 C px 72 4.037325 3 C s
40 -3.820557 2 C px 43 -3.791547 2 C s
68 -3.707931 3 C s 41 -3.479657 2 C py
73 -2.869146 3 C px 45 2.388141 2 C py
Vector 62 Occ=0.000000D+00 E= 8.586117D-01
MO Center= -1.4D+00, 3.6D-01, -1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.699388 6 H pz 106 0.662780 5 H py
96 -0.656704 4 H py 69 0.630253 3 C px
14 -0.621074 1 C s 40 -0.582485 2 C px
41 -0.533990 2 C py 10 -0.517282 1 C s
42 -0.431089 2 C pz 72 0.400527 3 C s
Vector 63 Occ=0.000000D+00 E= 9.145007D-01
MO Center= 1.0D+00, -9.6D-01, 1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.076136 1 C s 69 3.762623 3 C px
40 -3.661407 2 C px 43 -3.403204 2 C s
44 2.898495 2 C px 70 2.220188 3 C py
39 1.961183 2 C s 72 -1.873011 3 C s
139 -1.815991 9 H s 11 -1.516591 1 C px
Vector 64 Occ=0.000000D+00 E= 9.328315D-01
MO Center= 1.2D-01, 1.1D-01, 5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.213239 2 C pz 71 -1.087165 3 C pz
39 0.919902 2 C s 86 -0.898524 3 C dyz
147 0.836279 9 H pz 68 -0.711901 3 C s
57 -0.630048 2 C dyz 13 -0.560096 1 C pz
17 0.557570 1 C pz 10 -0.548441 1 C s
Vector 65 Occ=0.000000D+00 E= 9.412873D-01
MO Center= 2.9D-01, -4.5D-02, 3.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.906302 1 C s 72 6.258207 3 C s
40 5.829304 2 C px 39 -5.720488 2 C s
11 3.227670 1 C px 45 3.148131 2 C py
14 -2.003017 1 C s 120 -1.859714 7 H s
69 -1.640929 3 C px 43 -1.416933 2 C s
Vector 66 Occ=0.000000D+00 E= 1.005727D+00
MO Center= 2.0D-01, -2.0D-01, 5.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.441828 1 C dyz 89 1.049690 4 H s
99 -0.892053 5 H s 26 -0.817936 1 C dxz
137 -0.821543 8 H pz 71 0.753375 3 C pz
86 -0.753978 3 C dyz 14 0.749130 1 C s
13 0.697069 1 C pz 147 -0.688888 9 H pz
Vector 67 Occ=0.000000D+00 E= 1.012634D+00
MO Center= 5.2D-01, 6.8D-03, 4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.704097 2 C pz 71 -1.323574 3 C pz
127 -1.147647 7 H pz 10 1.052796 1 C s
39 -1.009112 2 C s 137 0.936767 8 H pz
13 -0.832887 1 C pz 84 0.558412 3 C dxz
26 -0.515891 1 C dxz 90 -0.431042 4 H s
Vector 68 Occ=0.000000D+00 E= 1.055114D+00
MO Center= -4.1D-02, -3.5D-03, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.875772 2 C s 10 -7.833690 1 C s
41 -4.502906 2 C py 35 -3.688738 2 C s
43 -2.885922 2 C s 6 2.637652 1 C s
68 -2.642929 3 C s 72 2.403937 3 C s
58 -2.362872 2 C dzz 27 2.172602 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.095914D+00
MO Center= -7.8D-01, 3.8D-02, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.213681 2 C s 72 -6.420787 3 C s
14 -4.500728 1 C s 45 -3.832724 2 C py
39 -3.692183 2 C s 12 -3.512149 1 C py
16 2.447925 1 C py 68 -2.456490 3 C s
41 2.241652 2 C py 111 2.246899 6 H s
Vector 70 Occ=0.000000D+00 E= 1.106601D+00
MO Center= -2.1D-01, -1.5D-01, -2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.534304 1 C pz 89 1.734019 4 H s
99 -1.730306 5 H s 28 1.559121 1 C dyz
86 1.422363 3 C dyz 42 -1.399207 2 C pz
84 -1.343321 3 C dxz 17 -1.054165 1 C pz
43 -1.033420 2 C s 10 -0.972639 1 C s
Vector 71 Occ=0.000000D+00 E= 1.135738D+00
MO Center= 2.9D-02, -2.3D-01, 1.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.239596 1 C s 43 -5.501643 2 C s
68 4.164037 3 C s 40 -3.745254 2 C px
70 3.642210 3 C py 44 2.805804 2 C px
41 2.743951 2 C py 35 -2.313378 2 C s
12 -2.118045 1 C py 10 -2.039147 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161486D+00
MO Center= -3.7D-01, -5.3D-02, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.797322 1 C pz 43 1.590476 2 C s
84 1.444491 3 C dxz 72 -1.178048 3 C s
26 1.161656 1 C dxz 55 1.021519 2 C dxz
14 -0.948803 1 C s 100 -0.907131 5 H s
90 0.889509 4 H s 42 -0.864944 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.175047D+00
MO Center= -8.6D-01, 2.3D-01, -8.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.074812 2 C s 72 -5.303527 3 C s
10 -4.914819 1 C s 11 -3.960329 1 C px
35 2.831267 2 C s 56 2.450396 2 C dyy
64 -2.352441 3 C s 14 -2.225095 1 C s
41 -2.051061 2 C py 53 1.824333 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.195040D+00
MO Center= -2.8D-01, 1.2D-01, 1.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.561201 1 C s 68 4.234064 3 C s
12 -2.735321 1 C py 39 -2.745530 2 C s
64 -2.188554 3 C s 45 2.087010 2 C py
82 -2.005241 3 C dxx 120 -1.842387 7 H s
14 1.667474 1 C s 72 1.628328 3 C s
Vector 75 Occ=0.000000D+00 E= 1.239020D+00
MO Center= -7.7D-02, 8.5D-02, 3.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.283164 3 C s 39 -2.769872 2 C s
64 -2.757470 3 C s 69 -2.011601 3 C px
85 -1.944833 3 C dyy 82 -1.768092 3 C dxx
86 -1.699372 3 C dyz 41 1.668446 2 C py
87 -1.619192 3 C dzz 99 -1.369436 5 H s
Vector 76 Occ=0.000000D+00 E= 1.255105D+00
MO Center= 1.3D-01, 4.7D-02, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.253246 3 C s 64 -3.293860 3 C s
39 -2.884419 2 C s 69 -2.485025 3 C px
10 -2.319114 1 C s 87 -2.253477 3 C dzz
85 -2.195433 3 C dyy 82 -2.090141 3 C dxx
41 2.074799 2 C py 72 -1.932362 3 C s
Vector 77 Occ=0.000000D+00 E= 1.297918D+00
MO Center= 3.1D-01, -1.1D-01, 4.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.072483 3 C s 72 -7.477263 3 C s
10 -6.404922 1 C s 43 5.938184 2 C s
39 -5.196688 2 C s 40 -3.479452 2 C px
11 -3.357032 1 C px 70 3.189342 3 C py
41 2.545533 2 C py 35 2.226881 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302807D+00
MO Center= -3.7D-01, 7.6D-01, -9.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.133916 1 C s 40 7.364006 2 C px
72 6.758610 3 C s 68 -6.472623 3 C s
43 -4.714607 2 C s 70 -2.216506 3 C py
41 -2.199840 2 C py 11 2.183098 1 C px
44 -1.994978 2 C px 45 1.865592 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386624D+00
MO Center= -1.1D-02, 3.5D-02, -1.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.354876 2 C s 43 -17.758462 2 C s
72 13.783690 3 C s 68 -8.550936 3 C s
41 -4.477828 2 C py 35 -4.134400 2 C s
58 -3.698066 2 C dzz 45 3.297194 2 C py
56 -3.018538 2 C dyy 74 2.955491 3 C py
Vector 80 Occ=0.000000D+00 E= 1.390972D+00
MO Center= -5.0D-01, 4.8D-01, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.509793 1 C pz 57 1.888676 2 C dyz
90 1.778289 4 H s 100 -1.691119 5 H s
84 -1.642681 3 C dxz 89 1.557630 4 H s
99 -1.441560 5 H s 9 1.338896 1 C pz
97 1.011174 4 H pz 55 0.974363 2 C dxz
Vector 81 Occ=0.000000D+00 E= 1.412173D+00
MO Center= -4.6D-01, 1.7D-01, 2.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.829521 3 C s 43 -4.851827 2 C s
10 -3.141843 1 C s 109 -2.898241 6 H s
44 -2.838246 2 C px 27 2.708604 1 C dyy
74 2.362160 3 C py 6 2.323359 1 C s
12 -2.298149 1 C py 24 2.082796 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.426201D+00
MO Center= 3.7D-01, 9.8D-02, 4.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.292487 3 C s 72 -4.534277 3 C s
43 4.056596 2 C s 70 3.804638 3 C py
41 3.576363 2 C py 10 -2.717287 1 C s
83 -2.433601 3 C dxy 129 2.170745 8 H s
39 -2.130772 2 C s 40 -1.883526 2 C px
Vector 83 Occ=0.000000D+00 E= 1.441948D+00
MO Center= -8.1D-01, 1.0D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.374045 1 C dyz 99 -2.498898 5 H s
89 2.321002 4 H s 57 -2.282389 2 C dyz
13 1.966990 1 C pz 55 1.499963 2 C dxz
86 -1.330858 3 C dyz 10 -1.220840 1 C s
91 -1.186874 4 H s 9 1.128509 1 C pz
Vector 84 Occ=0.000000D+00 E= 1.450518D+00
MO Center= -4.0D-01, -2.7D-01, -1.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.427319 1 C s 39 -7.228648 2 C s
72 -5.290967 3 C s 43 4.918857 2 C s
29 -4.700095 1 C dzz 6 -4.170702 1 C s
68 3.760463 3 C s 24 -3.482409 1 C dxx
89 2.456440 4 H s 44 2.418335 2 C px
Vector 85 Occ=0.000000D+00 E= 1.478569D+00
MO Center= 5.4D-01, -4.1D-01, 9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.696486 3 C s 10 9.095425 1 C s
72 -7.268956 3 C s 39 -6.473769 2 C s
85 -4.784383 3 C dyy 64 -4.175259 3 C s
35 3.658076 2 C s 6 -3.550976 1 C s
27 -3.087905 1 C dyy 82 -3.006391 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511686D+00
MO Center= 5.9D-01, -1.1D+00, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.179368 1 C s 68 7.250864 3 C s
43 -6.492832 2 C s 44 6.011908 2 C px
130 -3.897584 8 H s 10 3.452551 1 C s
39 -3.442222 2 C s 73 -3.281030 3 C px
45 3.062491 2 C py 121 -2.884556 7 H s
Vector 87 Occ=0.000000D+00 E= 1.522851D+00
MO Center= -1.4D-01, 3.1D-01, 2.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.941205 1 C dxz 39 -3.649156 2 C s
43 3.063161 2 C s 99 2.824189 5 H s
55 2.405040 2 C dxz 14 -2.354089 1 C s
89 -2.023669 4 H s 72 -1.802451 3 C s
45 -1.755962 2 C py 13 -1.706360 1 C pz
Vector 88 Occ=0.000000D+00 E= 1.531240D+00
MO Center= 7.7D-01, 2.9D-01, 1.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.901642 2 C s 39 9.654025 2 C s
14 7.371196 1 C s 72 5.968407 3 C s
45 5.239529 2 C py 73 -4.771463 3 C px
44 4.373492 2 C px 120 -4.213875 7 H s
121 -2.917847 7 H s 70 -2.730532 3 C py
Vector 89 Occ=0.000000D+00 E= 1.557488D+00
MO Center= -5.7D-01, -7.5D-02, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.089737 1 C s 43 -8.183261 2 C s
10 7.778263 1 C s 72 3.681250 3 C s
110 -2.910950 6 H s 39 2.892432 2 C s
129 2.574364 8 H s 68 -2.463148 3 C s
139 -2.467345 9 H s 24 -2.176411 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.596724D+00
MO Center= -8.6D-01, 1.5D-01, -8.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.189449 1 C s 72 -7.878795 3 C s
6 6.233451 1 C s 27 4.238584 1 C dyy
10 -3.801428 1 C s 29 3.563362 1 C dzz
89 -3.340802 4 H s 99 -3.076900 5 H s
45 -2.999968 2 C py 11 -2.869953 1 C px
Vector 91 Occ=0.000000D+00 E= 1.724770D+00
MO Center= -2.4D-01, 5.0D-01, -4.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.212425 1 C s 54 5.158100 2 C dxy
43 -5.048898 2 C s 25 4.482429 1 C dxy
10 -4.085460 1 C s 39 3.988531 2 C s
109 -3.506473 6 H s 6 2.998236 1 C s
56 -2.995516 2 C dyy 64 2.781555 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860373D+00
MO Center= 1.8D-01, 3.7D-02, 2.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.662633 7 H s 56 -6.923771 2 C dyy
82 6.438623 3 C dxx 10 -6.304191 1 C s
139 -6.271033 9 H s 54 -5.625672 2 C dxy
72 -3.875698 3 C s 35 -3.756411 2 C s
43 3.678556 2 C s 64 2.616862 3 C s
Vector 93 Occ=0.000000D+00 E= 1.998864D+00
MO Center= 3.9D-01, -2.6D-02, 5.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.600232 2 C dxx 64 6.616404 3 C s
14 6.534183 1 C s 129 -6.305923 8 H s
6 6.128064 1 C s 10 -5.968206 1 C s
85 5.899255 3 C dyy 43 -5.589710 2 C s
82 5.573731 3 C dxx 35 -4.865894 2 C s
Vector 94 Occ=0.000000D+00 E= 2.574279D+00
MO Center= -9.2D-01, 4.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.563016 4 H s 99 -2.250099 5 H s
13 1.556052 1 C pz 43 -1.434874 2 C s
72 1.254471 3 C s 17 -1.073073 1 C pz
88 -1.016854 4 H s 98 0.940506 5 H s
101 0.833371 5 H s 91 -0.791923 4 H s
Vector 95 Occ=0.000000D+00 E= 2.684128D+00
MO Center= -1.0D+00, -1.7D-01, -9.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.706997 2 C s 109 3.723684 6 H s
68 -3.609214 3 C s 10 -2.990951 1 C s
139 -2.841419 9 H s 12 2.392484 1 C py
82 2.378499 3 C dxx 35 -2.112266 2 C s
41 -2.076673 2 C py 64 2.058377 3 C s
Vector 96 Occ=0.000000D+00 E= 2.742415D+00
MO Center= 5.5D-01, 5.4D-02, 5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.225027 7 H s 129 -3.364529 8 H s
39 3.091234 2 C s 35 -2.821090 2 C s
56 -2.659738 2 C dyy 68 -2.261831 3 C s
72 2.132028 3 C s 64 2.094147 3 C s
41 -2.032595 2 C py 6 1.899697 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761877D+00
MO Center= 3.1D-01, 9.4D-02, 9.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.611506 4 H s 99 -1.241027 5 H s
38 1.105690 2 C pz 67 0.957278 3 C pz
34 -0.902758 2 C pz 13 0.892520 1 C pz
26 -0.809007 1 C dxz 63 -0.775830 3 C pz
42 -0.668769 2 C pz 9 0.645884 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.811098D+00
MO Center= 4.7D-01, -2.6D-01, 9.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.422960 3 C s 139 3.517765 9 H s
14 -3.362872 1 C s 129 3.258993 8 H s
43 -2.754602 2 C s 68 -2.462863 3 C s
99 -2.217715 5 H s 45 2.185901 2 C py
89 -2.069674 4 H s 41 -1.863057 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898320D+00
MO Center= 7.2D-01, -3.3D-01, 9.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.283086 2 C pz 67 -1.258160 3 C pz
63 0.891690 3 C pz 34 -0.858746 2 C pz
86 -0.732579 3 C dyz 84 0.554555 3 C dxz
57 -0.542420 2 C dyz 26 -0.522510 1 C dxz
80 0.397302 3 C dyz 71 0.362231 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.941268D+00
MO Center= 6.3D-01, -4.0D-01, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.952513 9 H s 69 -2.942211 3 C px
6 -2.697273 1 C s 109 2.589562 6 H s
39 -2.431522 2 C s 53 2.122517 2 C dxx
35 2.009668 2 C s 64 -1.915835 3 C s
119 -1.887035 7 H s 40 1.820547 2 C px
Vector 101 Occ=0.000000D+00 E= 3.049843D+00
MO Center= -3.1D-01, 8.2D-02, -3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.156402 1 C s 43 -4.742177 2 C s
129 3.870534 8 H s 64 -3.752334 3 C s
89 3.376740 4 H s 6 -3.342886 1 C s
99 3.293934 5 H s 85 -2.975391 3 C dyy
109 2.781587 6 H s 82 -2.568898 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113647D+00
MO Center= -2.6D-01, 2.3D-01, -5.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.928714 4 H s 99 -1.581899 5 H s
13 1.386567 1 C pz 28 0.876324 1 C dyz
78 -0.814956 3 C dxz 51 -0.799157 2 C dyz
9 0.704707 1 C pz 22 -0.628111 1 C dyz
57 0.572894 2 C dyz 88 -0.552726 4 H s
Vector 103 Occ=0.000000D+00 E= 3.153725D+00
MO Center= -2.5D-01, 3.5D-02, 5.8D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.063024 1 C s 99 -2.114963 5 H s
119 -1.836514 7 H s 53 1.486775 2 C dxx
35 1.461892 2 C s 40 1.466950 2 C px
12 1.218074 1 C py 39 -1.213524 2 C s
89 -1.189381 4 H s 139 1.130125 9 H s
Vector 104 Occ=0.000000D+00 E= 3.158112D+00
MO Center= 6.2D-01, -4.2D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.243446 3 C dyz 26 1.058613 1 C dxz
89 -0.951848 4 H s 10 0.926034 1 C s
49 0.830750 2 C dxz 13 -0.723478 1 C pz
86 -0.663974 3 C dyz 78 0.587405 3 C dxz
40 0.567196 2 C px 119 -0.568158 7 H s
Vector 105 Occ=0.000000D+00 E= 3.172994D+00
MO Center= 3.9D-01, -2.4D-01, 5.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.304796 3 C s 43 2.123708 2 C s
68 -2.126763 3 C s 82 1.909055 3 C dxx
139 -1.864320 9 H s 54 1.603701 2 C dxy
72 -1.411114 3 C s 39 -1.400025 2 C s
83 1.224082 3 C dxy 87 1.092954 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.213039D+00
MO Center= -4.8D-02, 1.2D-01, 3.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.965452 1 C s 40 3.053466 2 C px
119 -2.327842 7 H s 41 1.931371 2 C py
109 -1.757877 6 H s 70 -1.549210 3 C py
69 -1.467169 3 C px 14 -1.353567 1 C s
11 1.274030 1 C px 89 -1.224232 4 H s
Vector 107 Occ=0.000000D+00 E= 3.221525D+00
MO Center= -3.3D-01, 1.3D-01, -9.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.414567 1 C s 40 1.280917 2 C px
26 -0.996754 1 C dxz 28 0.999105 1 C dyz
109 -0.926198 6 H s 119 -0.846752 7 H s
99 -0.831211 5 H s 20 0.783345 1 C dxz
78 0.773446 3 C dxz 57 -0.745906 2 C dyz
Vector 108 Occ=0.000000D+00 E= 3.241379D+00
MO Center= -1.8D-01, -7.7D-02, -6.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.632114 3 C s 43 -2.802564 2 C s
41 2.173627 2 C py 25 -1.942811 1 C dxy
69 -1.814120 3 C px 72 1.811357 3 C s
14 1.735660 1 C s 83 -1.495528 3 C dxy
39 -1.474232 2 C s 109 1.476018 6 H s
Vector 109 Occ=0.000000D+00 E= 3.391900D+00
MO Center= 4.3D-01, -2.3D-01, 6.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.979540 1 C s 40 4.910688 2 C px
72 4.539024 3 C s 39 -3.064092 2 C s
11 2.706309 1 C px 43 -2.658513 2 C s
45 2.347226 2 C py 68 -2.178330 3 C s
70 -1.778945 3 C py 119 -1.771550 7 H s
Vector 110 Occ=0.000000D+00 E= 3.414411D+00
MO Center= -1.7D-01, 2.6D-01, -3.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.292016 3 C s 10 1.219149 1 C s
43 -1.057847 2 C s 57 -1.049798 2 C dyz
26 1.043498 1 C dxz 9 -1.021458 1 C pz
49 0.990350 2 C dxz 99 0.796384 5 H s
28 0.767400 1 C dyz 55 -0.765107 2 C dxz
Vector 111 Occ=0.000000D+00 E= 3.443437D+00
MO Center= 6.0D-02, 1.2D-01, 5.3D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.088536 3 C s 68 -4.041026 3 C s
43 -3.695991 2 C s 44 -2.628329 2 C px
89 2.595042 4 H s 41 -2.349639 2 C py
99 2.315603 5 H s 6 -2.288091 1 C s
39 2.119367 2 C s 74 1.948143 3 C py
Vector 112 Occ=0.000000D+00 E= 3.482611D+00
MO Center= 1.2D-01, -2.4D-01, 2.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.027567 9 H s 64 -1.845783 3 C s
65 -1.852959 3 C px 82 -1.759674 3 C dxx
145 -1.633022 9 H px 25 1.534376 1 C dxy
14 -1.299157 1 C s 41 -1.294898 2 C py
39 1.285280 2 C s 10 -0.903560 1 C s
Vector 113 Occ=0.000000D+00 E= 3.527691D+00
MO Center= -3.1D-01, 2.0D-01, -6.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.565535 1 C dxz 55 1.467916 2 C dxz
13 1.441299 1 C pz 28 1.392861 1 C dyz
129 -1.160283 8 H s 109 1.087837 6 H s
89 1.054036 4 H s 42 -1.033449 2 C pz
64 1.027129 3 C s 20 -0.970037 1 C dxz
Vector 114 Occ=0.000000D+00 E= 3.539291D+00
MO Center= -2.1D-01, 5.2D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.248772 6 H s 129 -3.137870 8 H s
64 2.973450 3 C s 85 2.149729 3 C dyy
8 1.955734 1 C py 139 -1.949936 9 H s
68 -1.840707 3 C s 12 1.704384 1 C py
82 1.632669 3 C dxx 6 -1.575712 1 C s
Vector 115 Occ=0.000000D+00 E= 3.587140D+00
MO Center= -1.0D+00, 3.4D-01, -1.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.461300 5 H s 9 3.295481 1 C pz
89 3.152897 4 H s 28 2.807267 1 C dyz
13 2.491021 1 C pz 5 -1.286652 1 C pz
26 -1.226750 1 C dxz 97 1.075730 4 H pz
107 1.053584 5 H pz 105 -0.893075 5 H px
Vector 116 Occ=0.000000D+00 E= 3.605099D+00
MO Center= 8.8D-02, -1.0D-02, 6.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.075823 2 C s 43 -2.711551 2 C s
119 -2.307151 7 H s 53 2.150016 2 C dxx
11 -1.968261 1 C px 66 -1.867969 3 C py
35 1.830640 2 C s 14 1.626643 1 C s
109 -1.577494 6 H s 70 -1.484693 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667522D+00
MO Center= -1.2D-01, -9.1D-03, 5.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.600639 2 C s 43 -4.454025 2 C s
64 -4.289772 3 C s 129 4.137519 8 H s
85 -3.531404 3 C dyy 53 3.028962 2 C dxx
139 2.971825 9 H s 82 -2.894434 3 C dxx
14 2.719118 1 C s 109 2.505980 6 H s
Vector 118 Occ=0.000000D+00 E= 3.675738D+00
MO Center= 4.3D-01, -8.5D-02, 4.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.418014 2 C s 43 -1.183635 2 C s
57 1.156182 2 C dyz 86 1.088873 3 C dyz
55 -1.070959 2 C dxz 51 -1.053563 2 C dyz
49 1.004640 2 C dxz 64 -0.887433 3 C s
80 -0.888386 3 C dyz 109 0.886531 6 H s
Vector 119 Occ=0.000000D+00 E= 3.748097D+00
MO Center= 1.4D-01, 8.6D-02, -7.6D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.824651 2 C dxy 83 -3.272102 3 C dxy
72 -2.703565 3 C s 14 2.385562 1 C s
37 2.357210 2 C py 119 -2.269406 7 H s
66 2.108008 3 C py 129 1.922874 8 H s
25 1.873907 1 C dxy 68 1.704209 3 C s
Vector 120 Occ=0.000000D+00 E= 3.796911D+00
MO Center= -1.1D+00, 2.7D-01, -1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.419061 1 C s 139 1.329200 9 H s
44 1.257916 2 C px 83 -1.154596 3 C dxy
129 1.095972 8 H s 68 1.044524 3 C s
41 0.962471 2 C py 40 -0.937790 2 C px
6 -0.898176 1 C s 65 -0.861433 3 C px
Vector 121 Occ=0.000000D+00 E= 3.814054D+00
MO Center= -2.3D-01, -6.3D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.451473 8 H s 139 2.004094 9 H s
44 1.976348 2 C px 56 -1.977002 2 C dyy
14 1.959916 1 C s 6 -1.942611 1 C s
40 -1.896385 2 C px 29 -1.844516 1 C dzz
83 -1.836287 3 C dxy 119 1.620170 7 H s
Vector 122 Occ=0.000000D+00 E= 3.828743D+00
MO Center= 3.6D-01, -2.7D-01, 4.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.573962 7 H s 139 -4.436513 9 H s
82 4.075542 3 C dxx 54 -3.424143 2 C dxy
56 -3.279785 2 C dyy 65 2.259308 3 C px
37 -1.820180 2 C py 35 -1.792454 2 C s
68 -1.750601 3 C s 145 1.543562 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935414D+00
MO Center= 8.2D-01, 2.1D-02, 9.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.704082 7 H pz 144 0.657350 9 H pz
55 0.653163 2 C dxz 127 -0.569539 7 H pz
134 0.530462 8 H pz 49 -0.504492 2 C dxz
86 -0.479114 3 C dyz 137 -0.467660 8 H pz
147 -0.458392 9 H pz 43 -0.379264 2 C s
Vector 124 Occ=0.000000D+00 E= 3.945785D+00
MO Center= -9.3D-01, 2.0D-01, -3.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.911519 1 C dxz 9 -0.689578 1 C pz
92 -0.645233 4 H px 99 0.645491 5 H s
102 0.639289 5 H px 134 0.582539 8 H pz
20 -0.578560 1 C dxz 107 -0.546319 5 H pz
95 0.479844 4 H px 137 -0.465543 8 H pz
Vector 125 Occ=0.000000D+00 E= 3.994191D+00
MO Center= 1.1D+00, -5.5D-01, 7.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.802011 2 C s 14 -1.114009 1 C s
10 -0.926341 1 C s 72 -0.840293 3 C s
56 0.832605 2 C dyy 84 -0.741730 3 C dxz
53 -0.689740 2 C dxx 143 -0.653546 9 H py
78 0.648588 3 C dxz 144 -0.624997 9 H pz
Vector 126 Occ=0.000000D+00 E= 3.996312D+00
MO Center= 9.7D-01, -4.5D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.952079 2 C s 14 -1.461152 1 C s
10 -0.873400 1 C s 72 -0.723472 3 C s
144 0.688758 9 H pz 53 -0.651808 2 C dxx
78 -0.641082 3 C dxz 56 0.637295 2 C dyy
84 0.623397 3 C dxz 12 0.607740 1 C py
Vector 127 Occ=0.000000D+00 E= 4.009771D+00
MO Center= -5.7D-01, 3.2D-01, -9.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.989762 3 C s 43 -2.609217 2 C s
45 2.034885 2 C py 68 -1.883565 3 C s
40 1.605657 2 C px 39 1.580079 2 C s
10 1.559389 1 C s 54 -1.542778 2 C dxy
73 -1.235218 3 C px 82 1.133516 3 C dxx
Vector 128 Occ=0.000000D+00 E= 4.019028D+00
MO Center= 3.1D-01, -2.7D-02, 9.8D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.428414 3 C s 43 -1.189105 2 C s
57 -0.811550 2 C dyz 134 0.718117 8 H pz
45 0.705413 2 C py 124 -0.700116 7 H pz
51 0.642112 2 C dyz 127 0.640448 7 H pz
137 -0.595094 8 H pz 40 0.554758 2 C px
Vector 129 Occ=0.000000D+00 E= 4.055752D+00
MO Center= -4.9D-01, 1.8D-01, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.327835 1 C s 39 -3.082400 2 C s
72 -2.977942 3 C s 68 1.520318 3 C s
129 -1.513273 8 H s 36 -1.307110 2 C px
119 1.289111 7 H s 109 -1.277148 6 H s
44 1.226291 2 C px 7 -1.173535 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114358D+00
MO Center= -1.3D+00, 4.9D-02, -2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.947403 1 C dyz 114 0.926182 6 H pz
13 0.914720 1 C pz 117 -0.905191 6 H pz
22 0.623724 1 C dyz 9 -0.581684 1 C pz
20 0.547129 1 C dxz 26 -0.519195 1 C dxz
93 0.473022 4 H py 42 -0.426313 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.131351D+00
MO Center= -1.3D+00, 7.6D-01, -6.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.315254 2 C s 12 1.199455 1 C py
119 1.060396 7 H s 72 -1.025807 3 C s
10 -0.965125 1 C s 54 -0.938823 2 C dxy
27 0.887363 1 C dyy 41 -0.825040 2 C py
106 -0.741937 5 H py 103 0.722924 5 H py
Vector 132 Occ=0.000000D+00 E= 4.152684D+00
MO Center= -3.3D-01, -1.0D-01, -4.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.500979 2 C s 119 3.395585 7 H s
43 -3.160077 2 C s 10 -2.947696 1 C s
56 -2.881775 2 C dyy 14 2.801577 1 C s
35 -2.466322 2 C s 82 1.980341 3 C dxx
54 -1.854698 2 C dxy 64 1.845167 3 C s
Vector 133 Occ=0.000000D+00 E= 4.201741D+00
MO Center= 5.5D-01, -5.2D-01, 8.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.748734 3 C s 39 -3.427710 2 C s
72 -3.164380 3 C s 43 2.954083 2 C s
64 -1.951319 3 C s 70 1.846902 3 C py
10 -1.684249 1 C s 40 -1.592844 2 C px
35 1.568463 2 C s 56 1.559652 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.269277D+00
MO Center= -3.6D-01, 6.8D-01, -6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.695048 3 C s 39 -3.196071 2 C s
41 2.367519 2 C py 14 1.948581 1 C s
53 1.874523 2 C dxx 72 -1.877573 3 C s
85 -1.596145 3 C dyy 54 -1.269408 2 C dxy
10 1.213262 1 C s 129 1.214072 8 H s
Vector 135 Occ=0.000000D+00 E= 4.443316D+00
MO Center= 3.8D-03, 5.2D-02, 3.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.618213 1 C s 39 3.213315 2 C s
139 2.761807 9 H s 43 -2.528980 2 C s
68 -2.319418 3 C s 119 -2.175310 7 H s
82 -2.098406 3 C dxx 129 1.793502 8 H s
54 1.348929 2 C dxy 64 -1.309917 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642858D+00
MO Center= 7.3D-01, -3.4D-01, 9.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.345430 1 C s 43 -3.781055 2 C s
129 -2.438301 8 H s 53 -2.008905 2 C dxx
85 2.015952 3 C dyy 44 1.927158 2 C px
68 1.931501 3 C s 35 -1.915581 2 C s
139 -1.867132 9 H s 6 1.711165 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913550D+00
MO Center= 6.2D-02, 3.6D-01, -6.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.234313 1 C s 53 -2.173139 2 C dxx
10 -1.908142 1 C s 139 -1.906758 9 H s
24 1.738101 1 C dxx 7 1.666578 1 C px
36 1.531302 2 C px 82 1.425555 3 C dxx
64 1.409682 3 C s 29 1.368546 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.050275D+00
MO Center= -1.4D+00, 7.1D-01, -1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.417506 1 C pz 22 1.209290 1 C dyz
20 -0.941899 1 C dxz 99 -0.879841 5 H s
89 0.857348 4 H s 94 0.740696 4 H pz
104 0.697181 5 H pz 100 0.548517 5 H s
90 -0.542129 4 H s 72 0.535693 3 C s
Vector 139 Occ=0.000000D+00 E= 5.063654D+00
MO Center= 3.6D-01, -7.4D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.840337 2 C px 14 1.800439 1 C s
73 -1.251584 3 C px 66 1.184772 3 C py
130 -1.119670 8 H s 74 -1.004772 3 C py
140 0.943373 9 H s 77 -0.824852 3 C dxy
133 0.784440 8 H py 121 -0.780127 7 H s
Vector 140 Occ=0.000000D+00 E= 5.184153D+00
MO Center= 3.7D-01, -8.6D-02, 3.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.036688 2 C s 54 -2.788468 2 C dxy
37 -2.623444 2 C py 66 -2.384240 3 C py
72 -2.356096 3 C s 119 2.145179 7 H s
83 1.818806 3 C dxy 139 -1.603403 9 H s
39 -1.552560 2 C s 65 1.523067 3 C px
Vector 141 Occ=0.000000D+00 E= 5.223089D+00
MO Center= -3.5D-01, -3.8D-02, -5.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.597402 2 C dyy 119 -2.298834 7 H s
82 -2.051941 3 C dxx 54 2.023370 2 C dxy
35 1.635150 2 C s 72 1.559478 3 C s
43 -1.431713 2 C s 8 1.406722 1 C py
45 1.375593 2 C py 64 -1.376705 3 C s
Vector 142 Occ=0.000000D+00 E= 8.655213D+00
MO Center= 7.0D-01, -2.1D-01, 8.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.362633 2 C s 64 -5.378098 3 C s
39 -4.746002 2 C s 35 -4.432172 2 C s
68 -3.484250 3 C s 14 -2.767028 1 C s
72 -2.395026 3 C s 76 2.295151 3 C dxx
79 2.265739 3 C dyy 81 2.271207 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812648D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.158873 1 C s 6 6.663142 1 C s
21 -3.165387 1 C dyy 23 -3.175016 1 C dzz
18 -3.131148 1 C dxx 27 -2.503874 1 C dyy
24 -2.395912 1 C dxx 29 -2.402334 1 C dzz
43 -2.259225 2 C s 14 1.871520 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948675D+00
MO Center= 6.2D-01, -1.6D-01, 7.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.762285 2 C s 68 -5.901001 3 C s
35 4.403997 2 C s 64 -4.261450 3 C s
43 -3.759732 2 C s 72 3.772081 3 C s
50 -2.317157 2 C dyy 52 -2.306989 2 C dzz
47 -2.272954 2 C dxx 79 2.192986 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465782D+01
MO Center= 6.8D-01, -2.6D-01, 8.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.199348 2 C s 64 -5.096834 3 C s
39 -4.991943 2 C s 68 -4.772068 3 C s
35 -3.396021 2 C s 14 -3.326774 1 C s
60 3.340017 3 C s 31 2.809877 2 C s
72 -2.212513 3 C s 53 2.007268 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532504D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.676145 1 C s 6 5.675733 1 C s
2 -4.381638 1 C s 39 -3.602170 2 C s
27 -2.772210 1 C dyy 23 -2.691181 1 C dzz
21 -2.671227 1 C dyy 18 -2.629637 1 C dxx
24 -2.614413 1 C dxx 29 -2.583824 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561373D+01
MO Center= 5.9D-01, -1.3D-01, 7.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.820689 2 C s 68 -6.684585 3 C s
43 -5.500080 2 C s 72 4.893803 3 C s
35 4.169901 2 C s 64 -3.654579 3 C s
31 -3.353731 2 C s 60 3.013448 3 C s
53 -2.490681 2 C dxx 58 -2.262535 2 C dzz
center of mass
--------------
x = 0.05108730 y = -0.00350180 z = 0.01024477
moments of inertia (a.u.)
------------------
69.508966315887 59.793160719599 -19.150423457848
59.793160719599 165.130590767759 9.547000611857
-19.150423457848 9.547000611857 218.500160064491
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137263 -0.063155 -0.063155 -0.010953
1 0 1 0 0.093700 0.044461 0.044461 0.004778
1 0 0 1 -0.019191 -0.063960 -0.063960 0.108729
2 2 0 0 -14.570135 -58.026476 -58.026476 101.482817
2 1 1 0 0.019982 17.872746 17.872746 -35.725511
2 1 0 1 0.179115 -5.900944 -5.900944 11.981004
2 0 2 0 -14.238289 -28.913855 -28.913855 43.589421
2 0 1 1 -0.125173 2.923317 2.923317 -5.971808
2 0 0 2 -16.393860 -11.732944 -11.732944 7.072028
Line search:
step= 1.00 grad=-2.5D-05 hess= 9.3D-06 energy= -117.953051 mode=downhill
new step= 1.32 predicted energy= -117.953052
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17435691 0.38082617 -0.13971624
2 C 6.0000 0.31537519 0.35104265 0.01462678
3 C 6.0000 1.05059460 -0.74523644 0.15684197
4 H 1.0000 -1.45978992 0.92019736 -1.04587505
5 H 1.0000 -1.64909916 0.90130351 0.69623120
6 H 1.0000 -1.59083318 -0.62480203 -0.19439392
7 H 1.0000 0.81407252 1.31577847 0.00559718
8 H 1.0000 0.60269798 -1.73191273 0.15995136
9 H 1.0000 2.12591012 -0.69708572 0.26152110
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8635571477
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0139165191 0.0061853511 0.1389834970
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Time after variat. SCF: 9.9
Time prior to 1st pass: 9.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530450680 -1.89D+02 3.10D-05 3.48D-05 10.1
d= 0,ls=0.0,diis 2 -117.9530515724 -6.50D-06 6.92D-06 4.32D-07 10.3
d= 0,ls=0.0,diis 3 -117.9530515834 -1.10D-08 2.90D-06 7.65D-07 10.5
Total DFT energy = -117.953051583414
One electron energy = -297.143398587360
Coulomb energy = 126.835252877607
Exchange-Corr. energy = -18.508463021387
Nuclear repulsion energy = 70.863557147725
Numeric. integr. density = 23.999996982936
Total iterative time = 0.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017924D+01
MO Center= 3.2D-01, 3.5D-01, 1.5D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564830 2 C s 31 0.452870 2 C s
39 0.068679 2 C s 43 -0.057669 2 C s
72 0.035677 3 C s 35 0.029869 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016973D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452962 1 C s
10 0.059233 1 C s 6 0.035718 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016319D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564849 3 C s 60 0.452959 3 C s
68 0.057703 3 C s 64 0.036851 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911291D-01
MO Center= 8.0D-02, 6.1D-02, 7.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343895 2 C s 64 0.256326 3 C s
6 0.252712 1 C s 39 0.139892 2 C s
31 -0.128689 2 C s 68 0.098121 3 C s
60 -0.096667 3 C s 2 -0.093468 1 C s
30 -0.086665 2 C s 10 0.079674 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898938D-01
MO Center= -2.6D-01, 1.3D-02, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341943 1 C s 64 -0.307052 3 C s
10 0.148760 1 C s 2 -0.126118 1 C s
68 -0.118406 3 C s 36 -0.111975 2 C px
60 0.110459 3 C s 1 -0.084144 1 C s
89 0.083391 4 H s 99 0.082447 5 H s
Vector 6 Occ=2.000000D+00 E=-5.578949D-01
MO Center= 3.8D-01, -8.1D-02, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300884 2 C s 64 -0.232513 3 C s
119 0.140290 7 H s 39 0.132488 2 C s
6 -0.129955 1 C s 129 -0.116686 8 H s
66 0.115077 3 C py 118 0.114487 7 H s
68 -0.110282 3 C s 31 -0.101665 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717671D-01
MO Center= 4.5D-01, -6.8D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204456 3 C px 139 0.171827 9 H s
37 0.159037 2 C py 61 0.151068 3 C px
8 0.126822 1 C py 138 0.125176 9 H s
119 0.121998 7 H s 33 0.117598 2 C py
69 0.097643 3 C px 7 -0.091527 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268409D-01
MO Center= 1.9D-02, -3.9D-01, 2.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225599 3 C py 129 -0.181837 8 H s
36 0.175003 2 C px 62 0.165877 3 C py
7 -0.161926 1 C px 109 0.131520 6 H s
128 -0.125051 8 H s 32 0.122774 2 C px
37 -0.120420 2 C py 70 0.117446 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170162D-01
MO Center= -1.2D+00, 5.6D-01, -1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276303 1 C pz 99 0.202535 5 H s
5 0.196969 1 C pz 89 -0.186813 4 H s
13 0.165890 1 C pz 98 0.142198 5 H s
88 -0.131243 4 H s 38 0.105808 2 C pz
100 0.091724 5 H s 90 -0.085937 4 H s
Vector 10 Occ=2.000000D+00 E=-3.770104D-01
MO Center= -5.5D-01, 1.1D-01, -9.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226731 1 C py 109 -0.180886 6 H s
4 0.163435 1 C py 65 -0.152696 3 C px
12 0.150134 1 C py 89 0.135322 4 H s
37 -0.132734 2 C py 108 -0.124258 6 H s
139 -0.117228 9 H s 61 -0.111244 3 C px
Vector 11 Occ=2.000000D+00 E=-3.500997D-01
MO Center= 3.5D-01, -6.0D-02, 3.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178323 1 C px 119 -0.176347 7 H s
36 -0.171036 2 C px 129 -0.146215 8 H s
139 0.138343 9 H s 118 -0.130397 7 H s
37 -0.127129 2 C py 3 0.123386 1 C px
65 0.123226 3 C px 32 -0.117356 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631469D-01
MO Center= 5.3D-01, -1.7D-01, 7.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274602 3 C pz 38 0.252650 2 C pz
71 0.235949 3 C pz 42 0.210001 2 C pz
63 0.183380 3 C pz 34 0.167312 2 C pz
99 -0.098293 5 H s 89 0.091093 4 H s
100 -0.082998 5 H s 9 -0.078623 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.687943D-03
MO Center= -6.1D-01, 5.3D-01, -8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.154619 1 C s 43 -3.712901 2 C s
72 2.459899 3 C s 44 1.835771 2 C px
121 -1.653715 7 H s 45 1.291334 2 C py
91 -1.034396 4 H s 101 -1.030483 5 H s
131 -1.031281 8 H s 111 -0.976294 6 H s
Vector 14 Occ=0.000000D+00 E= 7.888617D-04
MO Center= 5.6D-01, -3.2D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.865236 2 C pz 75 -0.799695 3 C pz
101 -0.522595 5 H s 42 0.426016 2 C pz
91 0.405050 4 H s 71 -0.357027 3 C pz
72 -0.350974 3 C s 43 0.281951 2 C s
38 0.275939 2 C pz 67 -0.225180 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.556585D-02
MO Center= 4.8D-01, 3.1D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.071805 1 C s 121 2.231321 7 H s
43 -1.855107 2 C s 141 1.805495 9 H s
111 -1.639321 6 H s 72 -1.622351 3 C s
45 -0.841951 2 C py 101 -0.669476 5 H s
73 -0.638723 3 C px 91 -0.618127 4 H s
Vector 16 Occ=0.000000D+00 E= 1.732834D-02
MO Center= 4.9D-01, -1.1D+00, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.036457 3 C s 43 -4.356057 2 C s
131 -2.546050 8 H s 141 -1.149808 9 H s
91 1.088752 4 H s 121 0.993235 7 H s
101 0.935969 5 H s 73 -0.530833 3 C px
45 0.510608 2 C py 15 0.481182 1 C px
Vector 17 Occ=0.000000D+00 E= 3.506186D-02
MO Center= -1.4D+00, 1.5D+00, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.602176 5 H s 91 3.320933 4 H s
17 1.597978 1 C pz 43 1.346970 2 C s
72 -1.261131 3 C s 45 -0.523890 2 C py
46 -0.474994 2 C pz 73 0.370873 3 C px
111 0.331801 6 H s 14 -0.288164 1 C s
Vector 18 Occ=0.000000D+00 E= 4.485204D-02
MO Center= 7.4D-01, -8.3D-02, 4.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.689049 9 H s 121 5.340714 7 H s
131 4.327852 8 H s 73 3.803185 3 C px
45 -3.113528 2 C py 44 -2.855682 2 C px
74 2.263254 3 C py 43 -2.183808 2 C s
91 -1.613175 4 H s 101 -1.391221 5 H s
Vector 19 Occ=0.000000D+00 E= 5.576957D-02
MO Center= -9.3D-01, -1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.588513 6 H s 131 -4.091345 8 H s
72 -3.903132 3 C s 43 3.373907 2 C s
91 -2.293730 4 H s 141 2.183964 9 H s
16 2.104909 1 C py 101 -1.927037 5 H s
74 -1.816936 3 C py 45 -1.749516 2 C py
Vector 20 Occ=0.000000D+00 E= 7.872408D-02
MO Center= -4.1D-01, 1.3D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.143870 2 C s 72 -11.361401 3 C s
14 -7.695802 1 C s 45 -5.030770 2 C py
121 4.514383 7 H s 15 -3.336706 1 C px
16 3.112197 1 C py 73 2.703432 3 C px
44 -2.493445 2 C px 111 2.084510 6 H s
Vector 21 Occ=0.000000D+00 E= 8.755652D-02
MO Center= 5.9D-01, -4.6D-01, 9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.119802 2 C s 72 -2.118721 3 C s
91 -1.820022 4 H s 14 -1.669279 1 C s
101 1.525722 5 H s 45 -1.041875 2 C py
75 -1.019179 3 C pz 73 0.809932 3 C px
121 0.807205 7 H s 17 -0.706813 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.285392D-02
MO Center= -7.6D-01, -1.4D-01, -2.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.772738 2 C s 17 -3.843079 1 C pz
72 -3.530559 3 C s 46 2.518088 2 C pz
91 -2.246080 4 H s 14 -1.951078 1 C s
101 1.783841 5 H s 45 -1.555282 2 C py
100 1.174360 5 H s 90 -1.168247 4 H s
Vector 23 Occ=0.000000D+00 E= 9.847931D-02
MO Center= -3.8D-01, 1.1D+00, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.796405 2 C s 14 -17.805482 1 C s
72 -11.645829 3 C s 45 -5.844761 2 C py
73 5.823957 3 C px 44 -5.623463 2 C px
15 -5.258576 1 C px 121 5.270719 7 H s
141 -4.729066 9 H s 131 3.739257 8 H s
Vector 24 Occ=0.000000D+00 E= 1.115873D-01
MO Center= 6.1D-01, -1.4D-01, 8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.342831 2 C s 14 -11.793466 1 C s
44 -5.723011 2 C px 72 -4.801454 3 C s
73 4.558277 3 C px 74 -2.584195 3 C py
121 2.346665 7 H s 111 2.294553 6 H s
141 -2.036948 9 H s 15 -2.004850 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218207D-01
MO Center= -8.6D-01, 5.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.344842 1 C s 72 4.358013 3 C s
43 -3.792916 2 C s 111 -3.558104 6 H s
44 3.452299 2 C px 45 2.683301 2 C py
91 -2.660710 4 H s 101 -2.499983 5 H s
141 -2.265920 9 H s 121 -2.171228 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377912D-01
MO Center= 3.0D-01, 1.2D-01, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.685067 1 C s 72 -14.542561 3 C s
44 11.663363 2 C px 15 6.677003 1 C px
74 -5.928724 3 C py 121 -5.277617 7 H s
101 2.695297 5 H s 16 -2.495202 1 C py
91 2.415465 4 H s 131 -2.085134 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383137D-01
MO Center= 2.0D-01, -2.9D-01, 4.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.153515 1 C s 43 -7.018264 2 C s
72 -7.043168 3 C s 44 6.458332 2 C px
74 -5.097253 3 C py 131 -4.846088 8 H s
111 -3.614381 6 H s 15 3.065022 1 C px
121 3.019374 7 H s 16 -2.238798 1 C py
Vector 28 Occ=0.000000D+00 E= 1.452862D-01
MO Center= 1.4D-01, -2.5D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.970839 3 C s 91 4.412768 4 H s
101 -3.648905 5 H s 43 -2.941961 2 C s
131 -2.885223 8 H s 17 2.635120 1 C pz
46 1.955432 2 C pz 111 1.852080 6 H s
75 -1.728163 3 C pz 141 -1.656109 9 H s
Vector 29 Occ=0.000000D+00 E= 1.459923D-01
MO Center= 5.9D-01, -1.2D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.194457 3 C s 43 -6.392384 2 C s
131 -6.178865 8 H s 111 3.829633 6 H s
44 3.357208 2 C px 68 -2.891033 3 C s
101 2.596422 5 H s 74 -2.464879 3 C py
15 2.234970 1 C px 141 -2.133368 9 H s
Vector 30 Occ=0.000000D+00 E= 1.598274D-01
MO Center= 7.4D-01, 3.0D-01, 8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.243355 3 C s 45 11.061573 2 C py
73 -9.815808 3 C px 121 -9.597972 7 H s
14 -9.499452 1 C s 141 9.102418 9 H s
131 -5.949252 8 H s 43 4.215600 2 C s
15 -3.417759 1 C px 16 -3.007118 1 C py
Vector 31 Occ=0.000000D+00 E= 1.669027D-01
MO Center= -4.6D-01, 4.1D-02, 2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.552321 3 C s 43 -38.528774 2 C s
45 17.311534 2 C py 44 -16.589425 2 C px
74 14.621728 3 C py 14 -12.985536 1 C s
111 -10.847055 6 H s 16 -8.394212 1 C py
131 7.581297 8 H s 15 -4.796432 1 C px
Vector 32 Occ=0.000000D+00 E= 1.871579D-01
MO Center= -1.1D+00, 9.1D-01, -3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.067286 2 C s 91 3.054800 4 H s
72 -2.849571 3 C s 90 -2.512871 4 H s
101 -2.314417 5 H s 100 1.921706 5 H s
13 -1.800610 1 C pz 131 1.423859 8 H s
17 1.287300 1 C pz 73 1.260214 3 C px
Vector 33 Occ=0.000000D+00 E= 1.971290D-01
MO Center= 8.2D-02, -1.6D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.395973 3 C s 43 -16.802029 2 C s
14 -7.336909 1 C s 73 -6.614794 3 C px
44 -5.824261 2 C px 45 4.877013 2 C py
141 4.154964 9 H s 74 2.965959 3 C py
131 -2.955561 8 H s 15 -2.377902 1 C px
Vector 34 Occ=0.000000D+00 E= 2.083054D-01
MO Center= 1.5D-01, -2.6D-01, 2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.589417 1 C s 43 -26.366885 2 C s
44 16.673181 2 C px 15 10.183516 1 C px
74 -5.527154 3 C py 72 -4.062440 3 C s
131 -4.070018 8 H s 68 3.850670 3 C s
130 -3.540938 8 H s 45 -2.061363 2 C py
Vector 35 Occ=0.000000D+00 E= 2.244541D-01
MO Center= 3.3D-01, 1.4D-03, 5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.836180 2 C s 72 -58.439485 3 C s
45 -20.771544 2 C py 14 -19.812208 1 C s
74 -10.948564 3 C py 73 6.644401 3 C px
121 6.576156 7 H s 16 6.055556 1 C py
39 -4.424238 2 C s 15 -4.363317 1 C px
Vector 36 Occ=0.000000D+00 E= 2.612844D-01
MO Center= -3.8D-02, 2.6D-01, 4.7D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.701853 1 C s 44 15.356761 2 C px
72 -11.409311 3 C s 74 -6.986401 3 C py
121 -6.782617 7 H s 15 6.430724 1 C px
73 -6.346733 3 C px 131 -5.809451 8 H s
141 5.834966 9 H s 43 -5.012784 2 C s
Vector 37 Occ=0.000000D+00 E= 2.909556D-01
MO Center= -1.2D+00, 2.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.133759 1 C s 72 -22.220434 3 C s
45 -8.681887 2 C py 10 7.793382 1 C s
73 6.939159 3 C px 100 -5.378106 5 H s
90 -5.213952 4 H s 39 -5.178328 2 C s
44 4.517670 2 C px 110 -4.429401 6 H s
Vector 38 Occ=0.000000D+00 E= 3.502126D-01
MO Center= 3.3D-01, -1.8D-01, 6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.208560 2 C s 14 -19.058934 1 C s
72 -16.587897 3 C s 45 -13.693546 2 C py
73 13.314860 3 C px 44 -12.189717 2 C px
121 8.852403 7 H s 141 -7.264201 9 H s
131 6.959076 8 H s 10 -5.600737 1 C s
Vector 39 Occ=0.000000D+00 E= 3.765081D-01
MO Center= 2.9D-01, -2.8D-01, 2.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.126922 3 C s 68 8.669157 3 C s
39 -7.423191 2 C s 14 6.044933 1 C s
44 5.287669 2 C px 74 -4.445282 3 C py
43 4.294739 2 C s 41 3.905830 2 C py
70 3.901145 3 C py 45 -2.957319 2 C py
Vector 40 Occ=0.000000D+00 E= 4.060115D-01
MO Center= 2.8D-01, -1.6D-01, 5.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.425255 2 C s 68 -6.573938 3 C s
14 -5.980987 1 C s 72 -5.560688 3 C s
45 -4.104766 2 C py 44 -2.705020 2 C px
15 -2.474573 1 C px 121 2.273876 7 H s
64 2.222368 3 C s 39 -1.960660 2 C s
Vector 41 Occ=0.000000D+00 E= 4.342787D-01
MO Center= -1.1D+00, 1.2D-01, -2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.505913 2 C s 14 -4.160953 1 C s
39 -2.700275 2 C s 17 -2.660775 1 C pz
100 2.573879 5 H s 10 -1.897487 1 C s
73 -1.768789 3 C px 141 1.641423 9 H s
101 1.427337 5 H s 131 -1.296969 8 H s
Vector 42 Occ=0.000000D+00 E= 4.389149D-01
MO Center= -2.6D-01, 1.5D-01, 8.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.182012 2 C s 14 -12.156012 1 C s
72 -9.113630 3 C s 10 -5.676186 1 C s
39 -4.156710 2 C s 74 -4.138707 3 C py
141 3.213537 9 H s 131 -3.174072 8 H s
90 2.779406 4 H s 130 -2.627812 8 H s
Vector 43 Occ=0.000000D+00 E= 4.591844D-01
MO Center= 8.0D-01, 2.4D-01, 7.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.960450 1 C s 39 -6.639954 2 C s
121 -3.495930 7 H s 120 -3.415255 7 H s
44 3.026271 2 C px 43 2.927876 2 C s
72 2.694219 3 C s 10 2.666595 1 C s
45 2.560646 2 C py 140 -2.045682 9 H s
Vector 44 Occ=0.000000D+00 E= 4.764055D-01
MO Center= -8.9D-01, 2.5D-01, -9.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.559076 3 C s 43 9.998131 2 C s
45 -6.961820 2 C py 16 5.251603 1 C py
111 4.976111 6 H s 68 -4.740634 3 C s
74 -4.459502 3 C py 44 4.261266 2 C px
131 -4.034383 8 H s 10 -3.754941 1 C s
Vector 45 Occ=0.000000D+00 E= 5.056647D-01
MO Center= -5.0D-01, 2.9D-01, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.393036 3 C s 43 5.299510 2 C s
10 -3.004409 1 C s 13 1.831494 1 C pz
90 1.402489 4 H s 45 -1.348089 2 C py
91 -1.169105 4 H s 14 -1.064912 1 C s
39 1.034179 2 C s 17 -1.004224 1 C pz
Vector 46 Occ=0.000000D+00 E= 5.101496D-01
MO Center= 1.7D-01, -9.2D-02, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.400466 1 C s 43 -12.572175 2 C s
72 10.180270 3 C s 39 -5.508669 2 C s
14 5.245911 1 C s 6 -4.196295 1 C s
130 -2.750298 8 H s 27 -2.305020 1 C dyy
120 2.297777 7 H s 29 -2.183220 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.281109D-01
MO Center= 5.5D-01, -1.6D-01, 9.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.938888 1 C pz 68 0.850759 3 C s
45 0.821391 2 C py 72 0.770922 3 C s
101 0.723322 5 H s 17 -0.717733 1 C pz
84 -0.596039 3 C dxz 91 -0.591153 4 H s
90 0.562330 4 H s 100 -0.552812 5 H s
Vector 48 Occ=0.000000D+00 E= 5.388797D-01
MO Center= 2.5D-01, -5.9D-01, 7.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.062703 3 C s 68 -11.326881 3 C s
39 8.948607 2 C s 43 -8.141030 2 C s
10 -4.651660 1 C s 64 3.589348 3 C s
44 -3.504940 2 C px 35 -3.022855 2 C s
14 -2.988313 1 C s 121 2.631288 7 H s
Vector 49 Occ=0.000000D+00 E= 5.528547D-01
MO Center= 6.2D-01, -5.3D-03, 8.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.834444 2 C s 72 -12.683468 3 C s
10 7.108574 1 C s 68 -6.298914 3 C s
14 -3.953829 1 C s 140 3.660410 9 H s
45 -3.633271 2 C py 39 -3.610068 2 C s
74 -2.720894 3 C py 6 -2.363336 1 C s
Vector 50 Occ=0.000000D+00 E= 5.600520D-01
MO Center= -4.5D-02, -1.3D-01, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.246758 5 H s 13 2.207350 1 C pz
100 -2.181178 5 H s 14 1.891835 1 C s
39 1.734749 2 C s 43 -1.594647 2 C s
91 -1.577742 4 H s 71 1.319237 3 C pz
90 1.249064 4 H s 10 1.103261 1 C s
Vector 51 Occ=0.000000D+00 E= 5.627590D-01
MO Center= -6.5D-01, 5.9D-01, -2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.862002 1 C s 44 8.086739 2 C px
72 -7.767500 3 C s 10 5.520625 1 C s
68 4.343817 3 C s 39 4.165344 2 C s
43 -4.121684 2 C s 15 4.019237 1 C px
74 -3.315626 3 C py 90 -2.871471 4 H s
Vector 52 Occ=0.000000D+00 E= 5.864111D-01
MO Center= -5.6D-01, -5.8D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.680545 2 C s 72 -15.138986 3 C s
10 -10.518546 1 C s 45 -5.586207 2 C py
14 -5.406254 1 C s 68 4.872443 3 C s
110 4.498551 6 H s 39 -3.465164 2 C s
6 2.891345 1 C s 131 2.478007 8 H s
Vector 53 Occ=0.000000D+00 E= 6.004407D-01
MO Center= -4.1D-02, 1.9D-01, 4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.159844 5 H s 91 -2.148354 4 H s
13 2.075372 1 C pz 43 -1.665417 2 C s
71 -1.361934 3 C pz 42 1.318905 2 C pz
90 1.222413 4 H s 46 -1.204222 2 C pz
17 -1.164707 1 C pz 39 1.069182 2 C s
Vector 54 Occ=0.000000D+00 E= 6.077398D-01
MO Center= -2.3D-01, 1.7D-01, -1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.237985 2 C s 72 -19.938512 3 C s
39 -15.741751 2 C s 10 10.589029 1 C s
45 -6.277125 2 C py 68 4.059125 3 C s
14 -3.953281 1 C s 35 3.891234 2 C s
11 3.439121 1 C px 15 -3.429200 1 C px
Vector 55 Occ=0.000000D+00 E= 6.409607D-01
MO Center= 4.5D-01, 6.7D-02, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.840782 1 C pz 43 1.446341 2 C s
100 -1.407748 5 H s 72 -1.162491 3 C s
10 1.123588 1 C s 42 -1.050211 2 C pz
39 -0.966420 2 C s 90 0.788089 4 H s
46 0.551665 2 C pz 71 0.468361 3 C pz
Vector 56 Occ=0.000000D+00 E= 6.753297D-01
MO Center= 5.0D-01, -9.9D-02, 8.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.494288 2 C s 14 2.269874 1 C s
44 1.392363 2 C px 72 1.393316 3 C s
73 -1.315528 3 C px 13 1.281816 1 C pz
42 -1.260158 2 C pz 45 1.214173 2 C py
39 1.030101 2 C s 130 -0.988209 8 H s
Vector 57 Occ=0.000000D+00 E= 6.882331D-01
MO Center= 8.1D-01, -2.5D-01, 7.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.490772 1 C s 43 -16.242611 2 C s
44 11.158328 2 C px 73 -9.017340 3 C px
45 8.734493 2 C py 72 8.178778 3 C s
120 -6.381534 7 H s 121 -5.896837 7 H s
130 -5.722257 8 H s 131 -4.531266 8 H s
Vector 58 Occ=0.000000D+00 E= 7.045604D-01
MO Center= -8.6D-01, 2.5D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.065705 1 C s 10 -10.107175 1 C s
72 -8.541137 3 C s 43 -7.952173 2 C s
44 5.102073 2 C px 15 4.571803 1 C px
40 -4.568865 2 C px 11 -4.041216 1 C px
45 -3.986964 2 C py 39 3.771023 2 C s
Vector 59 Occ=0.000000D+00 E= 7.248734D-01
MO Center= 7.2D-01, -2.0D-01, 8.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.728946 3 C s 43 22.638437 2 C s
39 -15.709640 2 C s 68 15.595032 3 C s
45 -7.588707 2 C py 74 -6.851961 3 C py
41 6.770249 2 C py 70 6.608537 3 C py
44 5.861181 2 C px 40 -5.279792 2 C px
Vector 60 Occ=0.000000D+00 E= 7.818615D-01
MO Center= -2.0D-01, 3.7D-01, -7.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.503641 1 C s 72 -4.411055 3 C s
41 3.884534 2 C py 43 -3.648326 2 C s
45 -2.944211 2 C py 68 2.894915 3 C s
119 -2.296478 7 H s 12 -2.123826 1 C py
39 2.067052 2 C s 44 1.877398 2 C px
Vector 61 Occ=0.000000D+00 E= 7.999987D-01
MO Center= 2.8D-01, -2.4D-01, 5.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.516541 2 C s 10 -4.985696 1 C s
69 4.153795 3 C px 72 4.066505 3 C s
40 -3.825059 2 C px 43 -3.797072 2 C s
68 -3.734262 3 C s 41 -3.502813 2 C py
73 -2.870667 3 C px 45 2.394682 2 C py
Vector 62 Occ=0.000000D+00 E= 8.584427D-01
MO Center= -1.4D+00, 3.6D-01, -1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.699294 6 H pz 106 0.662592 5 H py
96 -0.659219 4 H py 14 -0.612620 1 C s
69 0.575227 3 C px 40 -0.536143 2 C px
10 -0.478923 1 C s 41 -0.480535 2 C py
42 -0.428669 2 C pz 86 0.378516 3 C dyz
Vector 63 Occ=0.000000D+00 E= 9.145178D-01
MO Center= 1.0D+00, -9.6D-01, 1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.083518 1 C s 69 3.766647 3 C px
40 -3.670624 2 C px 43 -3.406357 2 C s
44 2.899389 2 C px 70 2.220752 3 C py
39 1.963648 2 C s 72 -1.877795 3 C s
139 -1.817721 9 H s 11 -1.521791 1 C px
Vector 64 Occ=0.000000D+00 E= 9.326555D-01
MO Center= 1.2D-01, 1.1D-01, 5.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.179917 2 C pz 39 1.137310 2 C s
71 -1.083562 3 C pz 10 -0.998005 1 C s
86 -0.900855 3 C dyz 147 0.833072 9 H pz
72 -0.753576 3 C s 57 -0.631629 2 C dyz
13 -0.575356 1 C pz 40 -0.568142 2 C px
Vector 65 Occ=0.000000D+00 E= 9.412965D-01
MO Center= 2.9D-01, -4.5D-02, 3.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.859780 1 C s 72 6.222710 3 C s
40 5.803122 2 C px 39 -5.654702 2 C s
11 3.217748 1 C px 45 3.130334 2 C py
14 -1.995277 1 C s 120 -1.846401 7 H s
69 -1.611134 3 C px 43 -1.397576 2 C s
Vector 66 Occ=0.000000D+00 E= 1.005780D+00
MO Center= 2.1D-01, -2.2D-01, 6.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.436716 1 C dyz 89 1.041867 4 H s
99 -0.900736 5 H s 137 -0.836099 8 H pz
26 -0.810764 1 C dxz 71 0.773146 3 C pz
86 -0.756543 3 C dyz 14 0.743271 1 C s
13 0.713924 1 C pz 147 -0.692512 9 H pz
Vector 67 Occ=0.000000D+00 E= 1.012703D+00
MO Center= 5.1D-01, 3.0D-02, 4.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.707300 2 C pz 71 -1.311687 3 C pz
127 -1.155291 7 H pz 10 1.007736 1 C s
39 -0.985211 2 C s 137 0.923836 8 H pz
13 -0.825885 1 C pz 84 0.565126 3 C dxz
26 -0.528970 1 C dxz 90 -0.434353 4 H s
Vector 68 Occ=0.000000D+00 E= 1.055195D+00
MO Center= -4.2D-02, -3.9D-03, -2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.890477 2 C s 10 -7.865273 1 C s
41 -4.501241 2 C py 35 -3.694347 2 C s
43 -2.882473 2 C s 6 2.646294 1 C s
68 -2.636351 3 C s 72 2.396121 3 C s
58 -2.367353 2 C dzz 27 2.177802 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.095973D+00
MO Center= -7.8D-01, 3.8D-02, -8.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.229216 2 C s 72 -6.434699 3 C s
14 -4.492296 1 C s 45 -3.843482 2 C py
39 -3.742054 2 C s 12 -3.525699 1 C py
16 2.457380 1 C py 68 -2.462268 3 C s
41 2.264596 2 C py 111 2.261213 6 H s
Vector 70 Occ=0.000000D+00 E= 1.106573D+00
MO Center= -2.2D-01, -1.5D-01, -2.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.550462 1 C pz 89 1.757353 4 H s
99 -1.722622 5 H s 28 1.562123 1 C dyz
86 1.439957 3 C dyz 42 -1.413723 2 C pz
84 -1.349046 3 C dxz 17 -1.057250 1 C pz
10 -0.930297 1 C s 26 -0.913768 1 C dxz
Vector 71 Occ=0.000000D+00 E= 1.135695D+00
MO Center= 2.8D-02, -2.3D-01, 1.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.251291 1 C s 43 -5.525824 2 C s
68 4.168735 3 C s 40 -3.748623 2 C px
70 3.641081 3 C py 44 2.806941 2 C px
41 2.736762 2 C py 35 -2.317655 2 C s
12 -2.113988 1 C py 10 -2.032186 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161570D+00
MO Center= -3.6D-01, -5.6D-02, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.806962 1 C pz 84 1.455524 3 C dxz
43 1.338862 2 C s 26 1.177203 1 C dxz
55 1.021957 2 C dxz 72 -0.970889 3 C s
100 -0.912485 5 H s 90 0.891839 4 H s
42 -0.862576 2 C pz 14 -0.830070 1 C s
Vector 73 Occ=0.000000D+00 E= 1.174956D+00
MO Center= -8.7D-01, 2.3D-01, -9.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.120912 2 C s 72 -5.338126 3 C s
10 -4.933940 1 C s 11 -3.975262 1 C px
35 2.830508 2 C s 56 2.452545 2 C dyy
64 -2.344775 3 C s 14 -2.258970 1 C s
41 -2.071087 2 C py 53 1.822875 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.194946D+00
MO Center= -2.8D-01, 1.2D-01, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.536582 1 C s 68 4.258001 3 C s
12 -2.740838 1 C py 39 -2.747313 2 C s
64 -2.203850 3 C s 45 2.097625 2 C py
82 -2.013767 3 C dxx 120 -1.846353 7 H s
14 1.671362 1 C s 72 1.631364 3 C s
Vector 75 Occ=0.000000D+00 E= 1.239501D+00
MO Center= -8.1D-02, 8.7D-02, 3.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.099304 3 C s 64 -2.691453 3 C s
39 -2.620530 2 C s 69 -1.974016 3 C px
85 -1.904349 3 C dyy 82 -1.729737 3 C dxx
86 -1.712019 3 C dyz 41 1.620823 2 C py
87 -1.580056 3 C dzz 99 -1.362621 5 H s
Vector 76 Occ=0.000000D+00 E= 1.254567D+00
MO Center= 1.3D-01, 4.5D-02, -8.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.417794 3 C s 64 -3.348121 3 C s
39 -3.022406 2 C s 69 -2.522022 3 C px
10 -2.361305 1 C s 87 -2.284923 3 C dzz
85 -2.227458 3 C dyy 41 2.119693 2 C py
82 -2.120924 3 C dxx 72 -2.020623 3 C s
Vector 77 Occ=0.000000D+00 E= 1.297836D+00
MO Center= 3.2D-01, -1.1D-01, 4.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.027327 3 C s 72 -7.449136 3 C s
10 -6.333723 1 C s 43 5.927199 2 C s
39 -5.219023 2 C s 40 -3.438826 2 C px
11 -3.344760 1 C px 70 3.176197 3 C py
41 2.533593 2 C py 35 2.236463 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302857D+00
MO Center= -3.8D-01, 7.6D-01, -9.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.171825 1 C s 40 7.384160 2 C px
72 6.783981 3 C s 68 -6.497695 3 C s
43 -4.725415 2 C s 70 -2.228177 3 C py
11 2.204713 1 C px 41 -2.207074 2 C py
44 -2.002550 2 C px 45 1.874823 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386645D+00
MO Center= -1.0D-02, 3.7D-02, -1.8D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.348585 2 C s 43 -17.765508 2 C s
72 13.792856 3 C s 68 -8.545674 3 C s
41 -4.471334 2 C py 35 -4.135898 2 C s
58 -3.699145 2 C dzz 45 3.298912 2 C py
56 -3.023191 2 C dyy 74 2.956420 3 C py
Vector 80 Occ=0.000000D+00 E= 1.391004D+00
MO Center= -5.0D-01, 4.8D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.512653 1 C pz 57 1.888405 2 C dyz
90 1.784100 4 H s 100 -1.691051 5 H s
84 -1.648508 3 C dxz 89 1.586760 4 H s
99 -1.428676 5 H s 9 1.343099 1 C pz
97 1.027368 4 H pz 55 0.985875 2 C dxz
Vector 81 Occ=0.000000D+00 E= 1.412177D+00
MO Center= -4.5D-01, 1.7D-01, 1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.794282 3 C s 43 -4.813496 2 C s
10 -3.159816 1 C s 109 -2.900135 6 H s
44 -2.842177 2 C px 27 2.716758 1 C dyy
74 2.357892 3 C py 6 2.331484 1 C s
12 -2.299144 1 C py 24 2.089366 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.426296D+00
MO Center= 3.7D-01, 9.9D-02, 4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.320577 3 C s 72 -4.582183 3 C s
43 4.108206 2 C s 70 3.825106 3 C py
41 3.602865 2 C py 10 -2.683952 1 C s
83 -2.447393 3 C dxy 39 -2.173346 2 C s
129 2.174481 8 H s 40 -1.897887 2 C px
Vector 83 Occ=0.000000D+00 E= 1.441899D+00
MO Center= -8.1D-01, 9.8D-02, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.376781 1 C dyz 99 -2.505522 5 H s
89 2.313062 4 H s 57 -2.281837 2 C dyz
13 1.965111 1 C pz 55 1.503823 2 C dxz
86 -1.345883 3 C dyz 10 -1.237798 1 C s
91 -1.177871 4 H s 9 1.128586 1 C pz
Vector 84 Occ=0.000000D+00 E= 1.450540D+00
MO Center= -4.0D-01, -2.7D-01, -8.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.421145 1 C s 39 -7.218354 2 C s
72 -5.277120 3 C s 43 4.907777 2 C s
29 -4.697367 1 C dzz 6 -4.168419 1 C s
68 3.745129 3 C s 24 -3.483251 1 C dxx
89 2.459981 4 H s 44 2.421683 2 C px
Vector 85 Occ=0.000000D+00 E= 1.478561D+00
MO Center= 5.4D-01, -4.1D-01, 9.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.702599 3 C s 10 9.112809 1 C s
72 -7.271932 3 C s 39 -6.483855 2 C s
85 -4.785862 3 C dyy 64 -4.175412 3 C s
35 3.659800 2 C s 6 -3.557836 1 C s
27 -3.091072 1 C dyy 82 -3.006593 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511690D+00
MO Center= 5.9D-01, -1.1D+00, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.209531 1 C s 68 7.224079 3 C s
43 -6.554163 2 C s 44 6.026562 2 C px
130 -3.904954 8 H s 10 3.451551 1 C s
39 -3.381586 2 C s 73 -3.301607 3 C px
45 3.090318 2 C py 121 -2.895584 7 H s
Vector 87 Occ=0.000000D+00 E= 1.523022D+00
MO Center= -1.6D-01, 3.1D-01, 2.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.969577 1 C dxz 39 -3.529558 2 C s
43 2.957065 2 C s 99 2.835501 5 H s
55 2.428638 2 C dxz 14 -2.202778 1 C s
89 -2.052604 4 H s 72 -1.778166 3 C s
13 -1.719812 1 C pz 45 -1.671335 2 C py
Vector 88 Occ=0.000000D+00 E= 1.531050D+00
MO Center= 7.8D-01, 2.9D-01, 2.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.899102 2 C s 39 9.705417 2 C s
14 7.366869 1 C s 72 5.963773 3 C s
45 5.254458 2 C py 73 -4.789905 3 C px
44 4.385288 2 C px 120 -4.236380 7 H s
121 -2.925556 7 H s 68 -2.720511 3 C s
Vector 89 Occ=0.000000D+00 E= 1.557570D+00
MO Center= -5.7D-01, -7.4D-02, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.079901 1 C s 43 -8.196113 2 C s
10 7.778087 1 C s 72 3.703779 3 C s
39 2.906546 2 C s 110 -2.908413 6 H s
129 2.574812 8 H s 68 -2.474458 3 C s
139 -2.470710 9 H s 82 2.190112 3 C dxx
Vector 90 Occ=0.000000D+00 E= 1.596737D+00
MO Center= -8.6D-01, 1.6D-01, -8.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.216984 1 C s 72 -7.895259 3 C s
6 6.231420 1 C s 27 4.236047 1 C dyy
10 -3.785551 1 C s 29 3.561814 1 C dzz
89 -3.326225 4 H s 99 -3.092508 5 H s
45 -3.004140 2 C py 11 -2.871606 1 C px
Vector 91 Occ=0.000000D+00 E= 1.724900D+00
MO Center= -2.4D-01, 5.0D-01, -3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.201898 1 C s 54 5.158918 2 C dxy
43 -5.055835 2 C s 25 4.482981 1 C dxy
10 -4.086007 1 C s 39 3.994379 2 C s
109 -3.505753 6 H s 6 2.994250 1 C s
56 -2.996613 2 C dyy 64 2.782545 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860387D+00
MO Center= 1.8D-01, 3.7D-02, 2.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.661271 7 H s 56 -6.924295 2 C dyy
82 6.439911 3 C dxx 10 -6.309158 1 C s
139 -6.270967 9 H s 54 -5.622005 2 C dxy
72 -3.880789 3 C s 35 -3.755961 2 C s
43 3.686946 2 C s 64 2.615789 3 C s
Vector 93 Occ=0.000000D+00 E= 1.998771D+00
MO Center= 3.9D-01, -2.6D-02, 5.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.598392 2 C dxx 64 6.615842 3 C s
14 6.538505 1 C s 129 -6.301834 8 H s
6 6.128198 1 C s 10 -5.968308 1 C s
85 5.898224 3 C dyy 43 -5.585047 2 C s
82 5.574856 3 C dxx 35 -4.866297 2 C s
Vector 94 Occ=0.000000D+00 E= 2.574077D+00
MO Center= -9.2D-01, 4.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.556224 4 H s 99 -2.254834 5 H s
13 1.554458 1 C pz 43 -1.352985 2 C s
72 1.177332 3 C s 17 -1.070531 1 C pz
88 -1.016390 4 H s 98 0.940714 5 H s
101 0.831017 5 H s 91 -0.791730 4 H s
Vector 95 Occ=0.000000D+00 E= 2.684301D+00
MO Center= -1.0D+00, -1.7D-01, -9.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.710030 2 C s 109 3.724368 6 H s
68 -3.609772 3 C s 10 -2.993695 1 C s
139 -2.843513 9 H s 12 2.393603 1 C py
82 2.379775 3 C dxx 35 -2.112539 2 C s
41 -2.076549 2 C py 64 2.059348 3 C s
Vector 96 Occ=0.000000D+00 E= 2.742382D+00
MO Center= 5.5D-01, 5.5D-02, 5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.229547 7 H s 129 -3.364901 8 H s
39 3.097011 2 C s 35 -2.825500 2 C s
56 -2.664088 2 C dyy 68 -2.268730 3 C s
72 2.140602 3 C s 64 2.097510 3 C s
41 -2.036132 2 C py 6 1.905092 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761890D+00
MO Center= 3.1D-01, 9.5D-02, 9.1D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.614544 4 H s 99 -1.240841 5 H s
38 1.105765 2 C pz 67 0.958335 3 C pz
34 -0.903126 2 C pz 13 0.893853 1 C pz
26 -0.808292 1 C dxz 63 -0.775991 3 C pz
42 -0.669018 2 C pz 9 0.646517 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.811133D+00
MO Center= 4.7D-01, -2.6D-01, 9.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.417356 3 C s 139 3.514643 9 H s
14 -3.366641 1 C s 129 3.263237 8 H s
43 -2.747606 2 C s 68 -2.461412 3 C s
99 -2.219421 5 H s 45 2.183342 2 C py
89 -2.068761 4 H s 41 -1.862428 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898368D+00
MO Center= 7.2D-01, -3.3D-01, 9.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.283521 2 C pz 67 -1.258050 3 C pz
63 0.891511 3 C pz 34 -0.859176 2 C pz
86 -0.732837 3 C dyz 84 0.557144 3 C dxz
57 -0.543673 2 C dyz 26 -0.522086 1 C dxz
80 0.397738 3 C dyz 71 0.359977 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.941223D+00
MO Center= 6.4D-01, -4.0D-01, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.951505 9 H s 69 -2.942463 3 C px
6 -2.692654 1 C s 109 2.583493 6 H s
39 -2.430756 2 C s 53 2.120375 2 C dxx
35 2.006722 2 C s 64 -1.913283 3 C s
119 -1.884702 7 H s 40 1.824164 2 C px
Vector 101 Occ=0.000000D+00 E= 3.050020D+00
MO Center= -3.0D-01, 8.1D-02, -3.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.150499 1 C s 43 -4.747838 2 C s
129 3.865602 8 H s 64 -3.752222 3 C s
89 3.365858 4 H s 6 -3.342258 1 C s
99 3.298527 5 H s 85 -2.977176 3 C dyy
109 2.783312 6 H s 82 -2.568574 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113675D+00
MO Center= -2.6D-01, 2.3D-01, -5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.927952 4 H s 99 -1.596922 5 H s
13 1.394130 1 C pz 28 0.877951 1 C dyz
78 -0.816585 3 C dxz 51 -0.798981 2 C dyz
9 0.707475 1 C pz 22 -0.628944 1 C dyz
57 0.572676 2 C dyz 88 -0.551675 4 H s
Vector 103 Occ=0.000000D+00 E= 3.153682D+00
MO Center= -2.5D-01, 3.4D-02, -1.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.098425 1 C s 99 -2.058214 5 H s
119 -1.858714 7 H s 53 1.502711 2 C dxx
40 1.485843 2 C px 35 1.477949 2 C s
89 -1.273739 4 H s 39 -1.233650 2 C s
12 1.224128 1 C py 139 1.141273 9 H s
Vector 104 Occ=0.000000D+00 E= 3.157979D+00
MO Center= 6.2D-01, -4.2D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.251755 3 C dyz 26 1.072975 1 C dxz
89 -0.912912 4 H s 10 0.852293 1 C s
49 0.833727 2 C dxz 13 -0.738354 1 C pz
86 -0.674751 3 C dyz 78 0.581897 3 C dxz
99 0.573848 5 H s 40 0.532301 2 C px
Vector 105 Occ=0.000000D+00 E= 3.173086D+00
MO Center= 3.9D-01, -2.4D-01, 5.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.307016 3 C s 43 2.120422 2 C s
68 -2.130497 3 C s 82 1.907641 3 C dxx
139 -1.862346 9 H s 54 1.606366 2 C dxy
72 -1.407940 3 C s 39 -1.399394 2 C s
83 1.227769 3 C dxy 87 1.094931 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.213534D+00
MO Center= -4.2D-02, 1.2D-01, 3.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.986156 1 C s 40 3.085084 2 C px
119 -2.344388 7 H s 41 1.944992 2 C py
109 -1.785845 6 H s 70 -1.570207 3 C py
69 -1.479224 3 C px 14 -1.382518 1 C s
11 1.285532 1 C px 89 -1.175581 4 H s
Vector 107 Occ=0.000000D+00 E= 3.220880D+00
MO Center= -3.4D-01, 1.3D-01, -8.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.336272 1 C s 40 1.196617 2 C px
26 -1.021288 1 C dxz 28 1.014899 1 C dyz
109 -0.872692 6 H s 99 -0.866603 5 H s
20 0.802391 1 C dxz 78 0.792168 3 C dxz
119 -0.786017 7 H s 57 -0.753390 2 C dyz
Vector 108 Occ=0.000000D+00 E= 3.241402D+00
MO Center= -1.8D-01, -7.6D-02, -7.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.634562 3 C s 43 -2.805761 2 C s
41 2.173771 2 C py 25 -1.944556 1 C dxy
69 -1.813895 3 C px 72 1.813776 3 C s
14 1.737691 1 C s 83 -1.494830 3 C dxy
39 -1.476626 2 C s 109 1.478401 6 H s
Vector 109 Occ=0.000000D+00 E= 3.391833D+00
MO Center= 4.3D-01, -2.2D-01, 6.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.971214 1 C s 40 4.904621 2 C px
72 4.533342 3 C s 39 -3.060713 2 C s
11 2.701073 1 C px 43 -2.655009 2 C s
45 2.344486 2 C py 68 -2.175122 3 C s
70 -1.776086 3 C py 119 -1.771153 7 H s
Vector 110 Occ=0.000000D+00 E= 3.414507D+00
MO Center= -1.7D-01, 2.6D-01, -3.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.366596 3 C s 10 1.310152 1 C s
43 -1.093431 2 C s 26 1.049198 1 C dxz
57 -1.049662 2 C dyz 9 -1.017235 1 C pz
49 0.987363 2 C dxz 99 0.805242 5 H s
40 0.797153 2 C px 28 0.768141 1 C dyz
Vector 111 Occ=0.000000D+00 E= 3.443609D+00
MO Center= 6.2D-02, 1.2D-01, 6.9D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.084339 3 C s 68 -4.030583 3 C s
43 -3.695163 2 C s 44 -2.628943 2 C px
89 2.599635 4 H s 41 -2.350301 2 C py
99 2.313090 5 H s 6 -2.284047 1 C s
39 2.122821 2 C s 74 1.949355 3 C py
Vector 112 Occ=0.000000D+00 E= 3.482616D+00
MO Center= 1.2D-01, -2.4D-01, 2.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.026673 9 H s 65 -1.852880 3 C px
64 -1.841537 3 C s 82 -1.760663 3 C dxx
145 -1.631916 9 H px 25 1.535815 1 C dxy
14 -1.307475 1 C s 41 -1.301816 2 C py
39 1.291793 2 C s 72 0.918854 3 C s
Vector 113 Occ=0.000000D+00 E= 3.527556D+00
MO Center= -3.1D-01, 2.0D-01, -6.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.556612 1 C dxz 55 1.458953 2 C dxz
13 1.431965 1 C pz 28 1.386430 1 C dyz
129 -1.208612 8 H s 109 1.131129 6 H s
64 1.090983 3 C s 89 1.041088 4 H s
42 -1.031358 2 C pz 20 -0.965407 1 C dxz
Vector 114 Occ=0.000000D+00 E= 3.539312D+00
MO Center= -2.1D-01, 5.4D-02, 1.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.235215 6 H s 129 -3.122911 8 H s
64 2.954583 3 C s 85 2.137753 3 C dyy
8 1.946703 1 C py 139 -1.933083 9 H s
68 -1.831740 3 C s 12 1.695927 1 C py
82 1.619010 3 C dxx 6 -1.573576 1 C s
Vector 115 Occ=0.000000D+00 E= 3.587025D+00
MO Center= -1.0D+00, 3.4D-01, -1.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.468269 5 H s 9 3.295987 1 C pz
89 3.148715 4 H s 28 2.808200 1 C dyz
13 2.494208 1 C pz 5 -1.286926 1 C pz
26 -1.220308 1 C dxz 97 1.079128 4 H pz
107 1.048907 5 H pz 105 -0.896710 5 H px
Vector 116 Occ=0.000000D+00 E= 3.605115D+00
MO Center= 8.8D-02, -1.0D-02, 7.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.074442 2 C s 43 -2.717479 2 C s
119 -2.305852 7 H s 53 2.149518 2 C dxx
11 -1.968511 1 C px 66 -1.867871 3 C py
35 1.831025 2 C s 14 1.622302 1 C s
109 -1.577955 6 H s 70 -1.485457 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667548D+00
MO Center= -1.2D-01, -8.6D-03, 8.7D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.621075 2 C s 43 -4.468928 2 C s
64 -4.295124 3 C s 129 4.142808 8 H s
85 -3.535936 3 C dyy 53 3.037406 2 C dxx
139 2.975106 9 H s 82 -2.898407 3 C dxx
14 2.724493 1 C s 109 2.518708 6 H s
Vector 118 Occ=0.000000D+00 E= 3.675737D+00
MO Center= 4.3D-01, -8.5D-02, 4.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.372229 2 C s 57 1.162302 2 C dyz
43 -1.140063 2 C s 55 -1.084942 2 C dxz
86 1.088331 3 C dyz 51 -1.056250 2 C dyz
49 1.010158 2 C dxz 80 -0.890537 3 C dyz
109 0.849337 6 H s 64 -0.844672 3 C s
Vector 119 Occ=0.000000D+00 E= 3.748150D+00
MO Center= 1.4D-01, 8.6D-02, -4.8D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.826256 2 C dxy 83 -3.278314 3 C dxy
72 -2.716697 3 C s 14 2.394311 1 C s
37 2.359449 2 C py 119 -2.266246 7 H s
66 2.111431 3 C py 129 1.923446 8 H s
25 1.872630 1 C dxy 68 1.712227 3 C s
Vector 120 Occ=0.000000D+00 E= 3.797414D+00
MO Center= -1.1D+00, 2.8D-01, -1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.331052 1 C s 139 1.229553 9 H s
44 1.178236 2 C px 83 -1.067996 3 C dxy
129 1.006529 8 H s 68 0.962728 3 C s
41 0.894896 2 C py 40 -0.866847 2 C px
6 -0.835512 1 C s 65 -0.800982 3 C px
Vector 121 Occ=0.000000D+00 E= 3.813725D+00
MO Center= -1.9D-01, -7.9D-02, 4.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.483692 8 H s 139 2.082021 9 H s
14 2.008528 1 C s 44 2.018087 2 C px
6 -1.970855 1 C s 56 -1.964792 2 C dyy
40 -1.936011 2 C px 29 -1.868594 1 C dzz
83 -1.872646 3 C dxy 119 1.576379 7 H s
Vector 122 Occ=0.000000D+00 E= 3.828682D+00
MO Center= 3.7D-01, -2.7D-01, 4.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.589818 7 H s 139 -4.431023 9 H s
82 4.074710 3 C dxx 54 -3.433010 2 C dxy
56 -3.293233 2 C dyy 65 2.254598 3 C px
37 -1.827638 2 C py 35 -1.800942 2 C s
68 -1.754749 3 C s 145 1.540797 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935409D+00
MO Center= 8.1D-01, 2.4D-02, 9.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.704021 7 H pz 144 0.657373 9 H pz
55 0.653178 2 C dxz 127 -0.569218 7 H pz
134 0.528989 8 H pz 49 -0.505186 2 C dxz
86 -0.478394 3 C dyz 137 -0.466438 8 H pz
147 -0.458127 9 H pz 80 0.379937 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.945674D+00
MO Center= -9.3D-01, 2.0D-01, -4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.907678 1 C dxz 9 -0.692599 1 C pz
92 -0.647203 4 H px 102 0.638011 5 H px
99 0.623757 5 H s 134 0.584553 8 H pz
20 -0.578188 1 C dxz 107 -0.536042 5 H pz
95 0.478972 4 H px 137 -0.467348 8 H pz
Vector 125 Occ=0.000000D+00 E= 3.994153D+00
MO Center= 1.1D+00, -5.4D-01, 7.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.758098 2 C s 14 -1.087277 1 C s
10 -0.906948 1 C s 56 0.823539 2 C dyy
72 -0.821224 3 C s 84 -0.757328 3 C dxz
53 -0.673158 2 C dxx 78 0.663620 3 C dxz
144 -0.643574 9 H pz 143 -0.638030 9 H py
Vector 126 Occ=0.000000D+00 E= 3.996361D+00
MO Center= 9.6D-01, -4.6D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.013815 2 C s 14 -1.477140 1 C s
10 -0.903964 1 C s 72 -0.773422 3 C s
53 -0.672797 2 C dxx 144 0.671620 9 H pz
56 0.664632 2 C dyy 12 0.625508 1 C py
78 -0.626693 3 C dxz 84 0.606097 3 C dxz
Vector 127 Occ=0.000000D+00 E= 4.009739D+00
MO Center= -5.9D-01, 3.3D-01, -9.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.026016 3 C s 43 -2.635888 2 C s
45 2.052758 2 C py 68 -1.895724 3 C s
40 1.617491 2 C px 39 1.594270 2 C s
10 1.569421 1 C s 54 -1.553205 2 C dxy
73 -1.246990 3 C px 82 1.141260 3 C dxx
Vector 128 Occ=0.000000D+00 E= 4.018863D+00
MO Center= 3.2D-01, -3.3D-02, 1.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.301712 3 C s 43 -1.056709 2 C s
57 -0.814156 2 C dyz 134 0.724052 8 H pz
124 -0.708897 7 H pz 45 0.646163 2 C py
51 0.646807 2 C dyz 127 0.648280 7 H pz
137 -0.600954 8 H pz 28 0.547221 1 C dyz
Vector 129 Occ=0.000000D+00 E= 4.055827D+00
MO Center= -4.9D-01, 1.8D-01, -6.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.329826 1 C s 39 -3.078643 2 C s
72 -2.970708 3 C s 68 1.519165 3 C s
129 -1.513049 8 H s 36 -1.305616 2 C px
119 1.289803 7 H s 109 -1.277664 6 H s
44 1.229233 2 C px 7 -1.173613 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114290D+00
MO Center= -1.3D+00, 4.7D-02, -2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.948658 1 C dyz 114 0.927126 6 H pz
13 0.915298 1 C pz 117 -0.905944 6 H pz
22 0.624765 1 C dyz 9 -0.582042 1 C pz
20 0.547961 1 C dxz 26 -0.521073 1 C dxz
93 0.468063 4 H py 42 -0.425674 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.131254D+00
MO Center= -1.3D+00, 7.6D-01, -7.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.329653 2 C s 12 1.198195 1 C py
119 1.070498 7 H s 72 -1.021141 3 C s
10 -0.974636 1 C s 54 -0.942461 2 C dxy
27 0.893306 1 C dyy 41 -0.827356 2 C py
106 -0.736436 5 H py 103 0.716740 5 H py
Vector 132 Occ=0.000000D+00 E= 4.152655D+00
MO Center= -3.3D-01, -1.0D-01, -4.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.500522 2 C s 119 3.392544 7 H s
43 -3.170105 2 C s 10 -2.942057 1 C s
56 -2.881005 2 C dyy 14 2.798476 1 C s
35 -2.466758 2 C s 82 1.981025 3 C dxx
54 -1.850429 2 C dxy 64 1.847781 3 C s
Vector 133 Occ=0.000000D+00 E= 4.201819D+00
MO Center= 5.5D-01, -5.2D-01, 8.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.753084 3 C s 39 -3.428232 2 C s
72 -3.172651 3 C s 43 2.962088 2 C s
64 -1.951459 3 C s 70 1.848835 3 C py
10 -1.688592 1 C s 40 -1.599251 2 C px
35 1.567427 2 C s 56 1.556328 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.269394D+00
MO Center= -3.6D-01, 6.8D-01, -6.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.687750 3 C s 39 -3.193205 2 C s
41 2.369245 2 C py 14 1.955674 1 C s
53 1.870920 2 C dxx 72 -1.875469 3 C s
85 -1.591282 3 C dyy 54 -1.270572 2 C dxy
10 1.218141 1 C s 129 1.209799 8 H s
Vector 135 Occ=0.000000D+00 E= 4.443332D+00
MO Center= 4.1D-03, 5.1D-02, 4.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.620920 1 C s 39 3.212139 2 C s
139 2.760989 9 H s 43 -2.530282 2 C s
68 -2.320058 3 C s 119 -2.174895 7 H s
82 -2.097887 3 C dxx 129 1.792724 8 H s
54 1.347190 2 C dxy 64 -1.309461 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642740D+00
MO Center= 7.3D-01, -3.4D-01, 9.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.346757 1 C s 43 -3.781598 2 C s
129 -2.435934 8 H s 53 -2.008500 2 C dxx
85 2.015796 3 C dyy 44 1.927191 2 C px
68 1.930040 3 C s 35 -1.916486 2 C s
139 -1.866527 9 H s 6 1.711152 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913600D+00
MO Center= 6.3D-02, 3.6D-01, -6.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.235578 1 C s 53 -2.173424 2 C dxx
10 -1.907829 1 C s 139 -1.907278 9 H s
24 1.738593 1 C dxx 7 1.666184 1 C px
36 1.531827 2 C px 82 1.425811 3 C dxx
64 1.409588 3 C s 29 1.369398 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.050105D+00
MO Center= -1.4D+00, 7.1D-01, -1.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.416431 1 C pz 22 1.205969 1 C dyz
20 -0.939193 1 C dxz 99 -0.881504 5 H s
89 0.852794 4 H s 94 0.738781 4 H pz
104 0.696576 5 H pz 100 0.549216 5 H s
90 -0.539011 4 H s 72 0.494625 3 C s
Vector 139 Occ=0.000000D+00 E= 5.063641D+00
MO Center= 3.6D-01, -7.3D-01, 6.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.834935 2 C px 14 1.796850 1 C s
73 -1.251471 3 C px 66 1.183383 3 C py
130 -1.118181 8 H s 74 -1.000598 3 C py
140 0.942161 9 H s 77 -0.823962 3 C dxy
121 -0.779841 7 H s 129 0.781688 8 H s
Vector 140 Occ=0.000000D+00 E= 5.184096D+00
MO Center= 3.7D-01, -8.6D-02, 3.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.038278 2 C s 54 -2.786820 2 C dxy
37 -2.624090 2 C py 66 -2.384543 3 C py
72 -2.357781 3 C s 119 2.143473 7 H s
83 1.818602 3 C dxy 139 -1.601718 9 H s
39 -1.552817 2 C s 65 1.524608 3 C px
Vector 141 Occ=0.000000D+00 E= 5.223280D+00
MO Center= -3.5D-01, -3.8D-02, -4.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.600647 2 C dyy 119 -2.303076 7 H s
82 -2.056399 3 C dxx 54 2.026418 2 C dxy
35 1.636261 2 C s 72 1.568729 3 C s
43 -1.440243 2 C s 8 1.408091 1 C py
45 1.378036 2 C py 64 -1.378755 3 C s
Vector 142 Occ=0.000000D+00 E= 8.655217D+00
MO Center= 7.0D-01, -2.1D-01, 8.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.366767 2 C s 64 -5.378509 3 C s
39 -4.745659 2 C s 35 -4.431587 2 C s
68 -3.484594 3 C s 14 -2.766579 1 C s
72 -2.399827 3 C s 76 2.295395 3 C dxx
79 2.266005 3 C dyy 81 2.271496 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812642D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.159403 1 C s 6 6.663071 1 C s
21 -3.165320 1 C dyy 23 -3.174952 1 C dzz
18 -3.131103 1 C dxx 27 -2.503848 1 C dyy
24 -2.395941 1 C dxx 29 -2.402146 1 C dzz
43 -2.260034 2 C s 14 1.872835 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948707D+00
MO Center= 6.2D-01, -1.6D-01, 7.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.763282 2 C s 68 -5.900539 3 C s
35 4.404598 2 C s 64 -4.260592 3 C s
43 -3.762435 2 C s 72 3.774469 3 C s
50 -2.317490 2 C dyy 52 -2.307282 2 C dzz
47 -2.273275 2 C dxx 79 2.192641 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465788D+01
MO Center= 6.8D-01, -2.6D-01, 9.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.204051 2 C s 64 -5.096737 3 C s
39 -4.991510 2 C s 68 -4.772119 3 C s
35 -3.395593 2 C s 14 -3.326541 1 C s
60 3.340232 3 C s 31 2.809397 2 C s
72 -2.217851 3 C s 53 2.006969 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532516D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.677006 1 C s 6 5.675139 1 C s
2 -4.381382 1 C s 39 -3.604920 2 C s
27 -2.772298 1 C dyy 23 -2.691042 1 C dzz
21 -2.671074 1 C dyy 18 -2.629466 1 C dxx
24 -2.614429 1 C dxx 29 -2.583669 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561392D+01
MO Center= 5.9D-01, -1.3D-01, 7.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.820370 2 C s 68 -6.683986 3 C s
43 -5.502745 2 C s 72 4.895868 3 C s
35 4.170347 2 C s 64 -3.654470 3 C s
31 -3.353812 2 C s 60 3.013218 3 C s
53 -2.490533 2 C dxx 58 -2.262718 2 C dzz
center of mass
--------------
x = 0.05093233 y = -0.00342824 z = 0.01182666
moments of inertia (a.u.)
------------------
69.495444128640 59.806315251947 -19.104534829116
59.806315251947 165.123716220687 9.461946138380
-19.104534829116 9.461946138380 218.519837071435
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137208 -0.061646 -0.061646 -0.013917
1 0 1 0 0.093992 0.043903 0.043903 0.006185
1 0 0 1 -0.021390 -0.080187 -0.080187 0.138983
2 2 0 0 -14.569948 -58.030986 -58.030986 101.492025
2 1 1 0 0.019062 17.877428 17.877428 -35.735795
2 1 0 1 0.173840 -5.886726 -5.886726 11.947292
2 0 2 0 -14.238160 -28.916916 -28.916916 43.595671
2 0 1 1 -0.119209 2.895704 2.895704 -5.910618
2 0 0 2 -16.395781 -11.726806 -11.726806 7.057831
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219213 0.719657 -0.264025 0.000030 0.000082 0.000458
2 C 0.595973 0.663374 0.027641 0.000050 -0.000248 -0.000332
3 C 1.985336 -1.408293 0.296388 -0.000178 0.000375 0.000969
4 H -2.758603 1.738921 -1.976417 0.000330 0.000171 0.000097
5 H -3.116346 1.703217 1.315686 -0.000397 -0.000111 0.000064
6 H -3.006239 -1.180705 -0.367351 0.000019 -0.000071 -0.000177
7 H 1.538374 2.486461 0.010577 0.000031 0.000008 -0.000492
8 H 1.138934 -3.272840 0.302264 0.000016 -0.000126 -0.000393
9 H 4.017388 -1.317301 0.494203 0.000100 -0.000082 -0.000194
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.07 |
----------------------------------------
| WALL | 0.00 | 0.07 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -117.95305158 -1.6D-05 0.00033 0.00012 0.01361 0.02813 10.9
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49800 -0.00002
2 Stretch 1 4 1.09248 -0.00008
3 Stretch 1 5 1.09320 0.00017
4 Stretch 1 6 1.08983 0.00007
5 Stretch 2 3 1.32763 -0.00013
6 Stretch 2 7 1.08605 0.00003
7 Stretch 3 8 1.08358 0.00011
8 Stretch 3 9 1.08147 0.00008
9 Bend 1 2 3 125.32267 0.00003
10 Bend 1 2 7 115.98483 -0.00004
11 Bend 2 1 4 110.79983 -0.00031
12 Bend 2 1 5 111.25690 0.00033
13 Bend 2 1 6 111.52217 -0.00003
14 Bend 2 3 8 121.55364 -0.00001
15 Bend 2 3 9 121.61677 0.00004
16 Bend 3 2 7 118.69246 0.00000
17 Bend 4 1 5 106.60329 -0.00001
18 Bend 4 1 6 108.30702 0.00010
19 Bend 5 1 6 108.16351 -0.00008
20 Bend 8 3 9 116.82449 -0.00003
21 Torsion 1 2 3 8 0.69511 0.00016
22 Torsion 1 2 3 9 179.84707 -0.00012
23 Torsion 3 2 1 4 -124.85483 -0.00003
24 Torsion 3 2 1 5 116.73689 -0.00003
25 Torsion 3 2 1 6 -4.12488 -0.00014
26 Torsion 4 1 2 7 55.07642 -0.00008
27 Torsion 5 1 2 7 -63.33186 -0.00008
28 Torsion 6 1 2 7 175.80637 -0.00018
29 Torsion 7 2 3 8 -179.23444 0.00021
30 Torsion 7 2 3 9 -0.08248 -0.00007
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Time after variat. SCF: 11.2
Time prior to 1st pass: 11.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530530478 -1.89D+02 2.69D-05 2.71D-05 11.4
d= 0,ls=0.0,diis 2 -117.9530583311 -5.28D-06 4.95D-06 2.49D-07 11.6
d= 0,ls=0.0,diis 3 -117.9530583982 -6.70D-08 1.54D-06 1.21D-07 11.8
Total DFT energy = -117.953058398169
One electron energy = -297.138843031908
Coulomb energy = 126.832513107163
Exchange-Corr. energy = -18.508377276891
Nuclear repulsion energy = 70.861648803466
Numeric. integr. density = 23.999996690418
Total iterative time = 0.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017930D+01
MO Center= 3.2D-01, 3.5D-01, 1.6D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564834 2 C s 31 0.452874 2 C s
39 0.068679 2 C s 43 -0.057691 2 C s
72 0.035712 3 C s 35 0.029858 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016975D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452963 1 C s
10 0.059244 1 C s 6 0.035722 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016315D+01
MO Center= 1.1D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564852 3 C s 60 0.452962 3 C s
68 0.057698 3 C s 64 0.036851 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911142D-01
MO Center= 7.9D-02, 6.2D-02, 7.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343872 2 C s 64 0.256226 3 C s
6 0.252828 1 C s 39 0.139886 2 C s
31 -0.128674 2 C s 68 0.098095 3 C s
60 -0.096629 3 C s 2 -0.093511 1 C s
30 -0.086654 2 C s 10 0.079709 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898954D-01
MO Center= -2.6D-01, 1.2D-02, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341879 1 C s 64 -0.307113 3 C s
10 0.148734 1 C s 2 -0.126092 1 C s
68 -0.118445 3 C s 36 -0.111966 2 C px
60 0.110484 3 C s 1 -0.084126 1 C s
89 0.083325 4 H s 99 0.082478 5 H s
Vector 6 Occ=2.000000D+00 E=-5.578993D-01
MO Center= 3.8D-01, -8.1D-02, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300908 2 C s 64 -0.232513 3 C s
119 0.140293 7 H s 39 0.132519 2 C s
6 -0.129929 1 C s 129 -0.116686 8 H s
66 0.115082 3 C py 118 0.114466 7 H s
68 -0.110298 3 C s 31 -0.101673 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717454D-01
MO Center= 4.5D-01, -6.8D-02, 4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204406 3 C px 139 0.171805 9 H s
37 0.159017 2 C py 61 0.151030 3 C px
8 0.126872 1 C py 138 0.125156 9 H s
119 0.121996 7 H s 33 0.117576 2 C py
69 0.097627 3 C px 7 -0.091590 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268377D-01
MO Center= 2.0D-02, -3.9D-01, 2.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225670 3 C py 129 -0.181906 8 H s
36 0.175182 2 C px 62 0.165932 3 C py
7 -0.161660 1 C px 109 0.131883 6 H s
128 -0.125116 8 H s 32 0.122889 2 C px
37 -0.120522 2 C py 70 0.117508 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170512D-01
MO Center= -1.2D+00, 5.7D-01, -1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276364 1 C pz 99 0.202219 5 H s
5 0.197016 1 C pz 89 -0.187592 4 H s
13 0.165916 1 C pz 98 0.142022 5 H s
88 -0.131762 4 H s 38 0.106096 2 C pz
100 0.091609 5 H s 90 -0.086262 4 H s
Vector 10 Occ=2.000000D+00 E=-3.770102D-01
MO Center= -5.5D-01, 1.1D-01, -9.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226705 1 C py 109 -0.180929 6 H s
4 0.163425 1 C py 65 -0.152724 3 C px
12 0.150116 1 C py 89 0.134459 4 H s
37 -0.132862 2 C py 108 -0.124298 6 H s
139 -0.117230 9 H s 61 -0.111259 3 C px
Vector 11 Occ=2.000000D+00 E=-3.501222D-01
MO Center= 3.5D-01, -6.0D-02, 3.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178317 1 C px 119 -0.176355 7 H s
36 -0.170997 2 C px 129 -0.146187 8 H s
139 0.138398 9 H s 118 -0.130383 7 H s
37 -0.127136 2 C py 3 0.123381 1 C px
65 0.123280 3 C px 32 -0.117331 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631230D-01
MO Center= 5.3D-01, -1.7D-01, 7.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274624 3 C pz 38 0.252673 2 C pz
71 0.235980 3 C pz 42 0.210019 2 C pz
63 0.183397 3 C pz 34 0.167326 2 C pz
99 -0.098069 5 H s 89 0.091381 4 H s
100 -0.082682 5 H s 9 -0.078584 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.689646D-03
MO Center= -6.1D-01, 5.3D-01, -9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.156418 1 C s 43 -3.712710 2 C s
72 2.459292 3 C s 44 1.836323 2 C px
121 -1.654389 7 H s 45 1.291949 2 C py
91 -1.034948 4 H s 101 -1.029771 5 H s
131 -1.031216 8 H s 111 -0.977132 6 H s
Vector 14 Occ=0.000000D+00 E= 7.884611D-04
MO Center= 5.6D-01, -3.2D-01, 9.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.864983 2 C pz 75 -0.801098 3 C pz
101 -0.520424 5 H s 42 0.426178 2 C pz
91 0.406552 4 H s 71 -0.357109 3 C pz
72 -0.309165 3 C s 38 0.276023 2 C pz
43 0.244642 2 C s 67 -0.225231 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.556552D-02
MO Center= 4.8D-01, 3.1D-01, 2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.071907 1 C s 121 2.231127 7 H s
43 -1.859941 2 C s 141 1.804680 9 H s
111 -1.640448 6 H s 72 -1.616385 3 C s
45 -0.840333 2 C py 101 -0.665970 5 H s
73 -0.639329 3 C px 91 -0.619828 4 H s
Vector 16 Occ=0.000000D+00 E= 1.733061D-02
MO Center= 4.9D-01, -1.1D+00, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.045700 3 C s 43 -4.362694 2 C s
131 -2.546472 8 H s 141 -1.150093 9 H s
91 1.083759 4 H s 121 0.990499 7 H s
101 0.942744 5 H s 73 -0.532611 3 C px
45 0.514403 2 C py 15 0.481243 1 C px
Vector 17 Occ=0.000000D+00 E= 3.505785D-02
MO Center= -1.4D+00, 1.5D+00, -5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.590869 5 H s 91 3.331941 4 H s
17 1.596931 1 C pz 43 1.233727 2 C s
72 -1.154448 3 C s 45 -0.481542 2 C py
46 -0.477038 2 C pz 73 0.339997 3 C px
111 0.305704 6 H s 14 -0.265802 1 C s
Vector 18 Occ=0.000000D+00 E= 4.484896D-02
MO Center= 7.4D-01, -8.3D-02, 4.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.687825 9 H s 121 5.341667 7 H s
131 4.325531 8 H s 73 3.804136 3 C px
45 -3.119264 2 C py 44 -2.852516 2 C px
74 2.259604 3 C py 43 -2.168700 2 C s
91 -1.607141 4 H s 101 -1.401834 5 H s
Vector 19 Occ=0.000000D+00 E= 5.576709D-02
MO Center= -9.3D-01, -1.1D+00, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.593641 6 H s 131 -4.095048 8 H s
72 -3.925997 3 C s 43 3.398631 2 C s
91 -2.281347 4 H s 141 2.186693 9 H s
16 2.108445 1 C py 101 -1.941368 5 H s
74 -1.823618 3 C py 45 -1.756930 2 C py
Vector 20 Occ=0.000000D+00 E= 7.871200D-02
MO Center= -4.2D-01, 1.3D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.159758 2 C s 72 -11.381444 3 C s
14 -7.693898 1 C s 45 -5.041010 2 C py
121 4.516686 7 H s 15 -3.332463 1 C px
16 3.118273 1 C py 73 2.707277 3 C px
44 -2.489536 2 C px 111 2.086667 6 H s
Vector 21 Occ=0.000000D+00 E= 8.755910D-02
MO Center= 5.9D-01, -4.6D-01, 9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.850434 2 C s 72 -1.937368 3 C s
91 -1.805915 4 H s 101 1.538860 5 H s
14 -1.526212 1 C s 75 -1.028276 3 C pz
45 -0.954461 2 C py 73 0.748951 3 C px
121 0.735475 7 H s 17 -0.700288 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.288499D-02
MO Center= -7.7D-01, -1.4D-01, -7.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.356568 2 C s 17 -3.848631 1 C pz
72 -3.223156 3 C s 46 2.514903 2 C pz
91 -2.235625 4 H s 101 1.807141 5 H s
14 -1.782105 1 C s 45 -1.415084 2 C py
90 -1.172546 4 H s 100 1.176023 5 H s
Vector 23 Occ=0.000000D+00 E= 9.845803D-02
MO Center= -3.8D-01, 1.1D+00, -5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.868019 2 C s 14 -17.840755 1 C s
72 -11.695249 3 C s 45 -5.870636 2 C py
73 5.840219 3 C px 44 -5.633225 2 C px
15 -5.264104 1 C px 121 5.287785 7 H s
141 -4.736221 9 H s 131 3.740109 8 H s
Vector 24 Occ=0.000000D+00 E= 1.115718D-01
MO Center= 6.1D-01, -1.4D-01, 8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.375153 2 C s 14 -11.797411 1 C s
44 -5.720060 2 C px 72 -4.839286 3 C s
73 4.564082 3 C px 74 -2.593291 3 C py
121 2.353519 7 H s 111 2.310093 6 H s
141 -2.034741 9 H s 15 -1.998516 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218139D-01
MO Center= -8.6D-01, 5.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.350344 1 C s 72 4.357174 3 C s
43 -3.794357 2 C s 111 -3.560840 6 H s
44 3.454081 2 C px 45 2.686462 2 C py
91 -2.654208 4 H s 101 -2.504595 5 H s
141 -2.265090 9 H s 121 -2.173478 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377840D-01
MO Center= 3.0D-01, 1.2D-01, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.673360 1 C s 72 -14.554022 3 C s
44 11.660846 2 C px 15 6.672074 1 C px
74 -5.930432 3 C py 121 -5.275945 7 H s
101 2.676733 5 H s 16 -2.492805 1 C py
91 2.432510 4 H s 131 -2.084550 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383163D-01
MO Center= 2.0D-01, -2.9D-01, 6.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.154537 1 C s 43 -7.029982 2 C s
72 -7.030376 3 C s 44 6.458365 2 C px
74 -5.095560 3 C py 131 -4.845596 8 H s
111 -3.617411 6 H s 15 3.063757 1 C px
121 3.016069 7 H s 16 -2.241859 1 C py
Vector 28 Occ=0.000000D+00 E= 1.453085D-01
MO Center= 1.2D-01, -2.2D-01, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.771771 3 C s 91 4.436923 4 H s
101 -3.709356 5 H s 43 -2.875528 2 C s
131 -2.796173 8 H s 17 2.653126 1 C pz
46 1.983032 2 C pz 111 1.782305 6 H s
75 -1.756403 3 C pz 141 -1.573567 9 H s
Vector 29 Occ=0.000000D+00 E= 1.459806D-01
MO Center= 6.1D-01, -1.3D+00, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.363577 3 C s 43 -6.450971 2 C s
131 -6.216219 8 H s 111 3.854926 6 H s
44 3.320411 2 C px 68 -2.923817 3 C s
101 2.532797 5 H s 74 -2.460388 3 C py
15 2.235194 1 C px 141 -2.186023 9 H s
Vector 30 Occ=0.000000D+00 E= 1.598288D-01
MO Center= 7.4D-01, 3.0D-01, 8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.219575 3 C s 45 11.057073 2 C py
73 -9.813226 3 C px 121 -9.598855 7 H s
14 -9.486850 1 C s 141 9.101947 9 H s
131 -5.947961 8 H s 43 4.231090 2 C s
15 -3.417685 1 C px 16 -3.008229 1 C py
Vector 31 Occ=0.000000D+00 E= 1.669228D-01
MO Center= -4.7D-01, 4.0D-02, 1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.529371 3 C s 43 -38.505351 2 C s
45 17.324263 2 C py 44 -16.586338 2 C px
74 14.628740 3 C py 14 -12.975436 1 C s
111 -10.869941 6 H s 16 -8.410746 1 C py
131 7.598611 8 H s 15 -4.804286 1 C px
Vector 32 Occ=0.000000D+00 E= 1.872086D-01
MO Center= -1.1D+00, 9.3D-01, -3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.031377 4 H s 43 2.909299 2 C s
72 -2.735231 3 C s 90 -2.506290 4 H s
101 -2.352184 5 H s 100 1.957380 5 H s
13 -1.813708 1 C pz 131 1.335355 8 H s
17 1.287983 1 C pz 73 1.193020 3 C px
Vector 33 Occ=0.000000D+00 E= 1.970336D-01
MO Center= 9.1D-02, -1.7D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.416054 3 C s 43 -16.868352 2 C s
14 -7.298576 1 C s 73 -6.627383 3 C px
44 -5.813786 2 C px 45 4.865961 2 C py
141 4.165366 9 H s 131 -2.984205 8 H s
74 2.953085 3 C py 15 -2.365096 1 C px
Vector 34 Occ=0.000000D+00 E= 2.083149D-01
MO Center= 1.5D-01, -2.6D-01, 2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.633202 1 C s 43 -26.403217 2 C s
44 16.682405 2 C px 15 10.194571 1 C px
74 -5.524252 3 C py 72 -4.051737 3 C s
131 -4.066527 8 H s 68 3.855066 3 C s
130 -3.537928 8 H s 45 -2.056762 2 C py
Vector 35 Occ=0.000000D+00 E= 2.245001D-01
MO Center= 3.3D-01, 1.4D-03, 5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.825956 2 C s 72 -58.483072 3 C s
45 -20.797513 2 C py 14 -19.753367 1 C s
74 -10.970816 3 C py 73 6.648710 3 C px
121 6.578721 7 H s 16 6.070711 1 C py
39 -4.425214 2 C s 15 -4.340910 1 C px
Vector 36 Occ=0.000000D+00 E= 2.612851D-01
MO Center= -3.7D-02, 2.6D-01, 3.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.656715 1 C s 44 15.352934 2 C px
72 -11.400311 3 C s 74 -6.990335 3 C py
121 -6.783801 7 H s 15 6.426073 1 C px
73 -6.351397 3 C px 131 -5.816150 8 H s
141 5.839447 9 H s 43 -4.997628 2 C s
Vector 37 Occ=0.000000D+00 E= 2.910315D-01
MO Center= -1.2D+00, 2.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.179238 1 C s 72 -22.311438 3 C s
45 -8.701348 2 C py 10 7.787579 1 C s
73 6.938708 3 C px 100 -5.373346 5 H s
90 -5.223699 4 H s 39 -5.171799 2 C s
44 4.557560 2 C px 110 -4.430043 6 H s
Vector 38 Occ=0.000000D+00 E= 3.502148D-01
MO Center= 3.3D-01, -1.8D-01, 6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.226295 2 C s 14 -19.073669 1 C s
72 -16.605593 3 C s 45 -13.705716 2 C py
73 13.313600 3 C px 44 -12.187562 2 C px
121 8.856763 7 H s 141 -7.262484 9 H s
131 6.959703 8 H s 10 -5.600041 1 C s
Vector 39 Occ=0.000000D+00 E= 3.765115D-01
MO Center= 2.8D-01, -2.8D-01, 2.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.110000 3 C s 68 8.659146 3 C s
39 -7.416680 2 C s 14 6.011014 1 C s
44 5.269484 2 C px 74 -4.435224 3 C py
43 4.295505 2 C s 41 3.902115 2 C py
70 3.899964 3 C py 45 -2.960342 2 C py
Vector 40 Occ=0.000000D+00 E= 4.060208D-01
MO Center= 2.8D-01, -1.6D-01, 5.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.418004 2 C s 68 -6.579051 3 C s
14 -5.983283 1 C s 72 -5.549009 3 C s
45 -4.098745 2 C py 44 -2.704729 2 C px
15 -2.476304 1 C px 121 2.269946 7 H s
64 2.222409 3 C s 39 -1.957354 2 C s
Vector 41 Occ=0.000000D+00 E= 4.343703D-01
MO Center= -1.1D+00, 1.2D-01, -2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.159180 2 C s 14 -3.876694 1 C s
17 -2.685376 1 C pz 100 2.550260 5 H s
39 -2.534495 2 C s 10 -1.751017 1 C s
73 -1.651697 3 C px 141 1.530142 9 H s
101 1.436465 5 H s 99 -1.290614 5 H s
Vector 42 Occ=0.000000D+00 E= 4.388030D-01
MO Center= -2.4D-01, 1.5D-01, 8.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.279787 2 C s 14 -12.244840 1 C s
72 -9.048561 3 C s 10 -5.716278 1 C s
39 -4.265690 2 C s 74 -4.161622 3 C py
141 3.259799 9 H s 131 -3.207997 8 H s
90 2.737252 4 H s 130 -2.661831 8 H s
Vector 43 Occ=0.000000D+00 E= 4.591563D-01
MO Center= 8.0D-01, 2.4D-01, 7.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.012270 1 C s 39 -6.638280 2 C s
121 -3.505797 7 H s 120 -3.423906 7 H s
44 3.028706 2 C px 43 2.854686 2 C s
72 2.739687 3 C s 10 2.681687 1 C s
45 2.585016 2 C py 140 -2.049258 9 H s
Vector 44 Occ=0.000000D+00 E= 4.764884D-01
MO Center= -8.9D-01, 2.5D-01, -9.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.527457 3 C s 43 9.985699 2 C s
45 -6.954060 2 C py 16 5.252454 1 C py
111 4.982541 6 H s 68 -4.751089 3 C s
74 -4.466774 3 C py 44 4.268637 2 C px
131 -4.049374 8 H s 10 -3.763061 1 C s
Vector 45 Occ=0.000000D+00 E= 5.056083D-01
MO Center= -5.1D-01, 3.0D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.800243 3 C s 43 4.692955 2 C s
10 -2.550588 1 C s 13 1.858538 1 C pz
90 1.366601 4 H s 45 -1.212185 2 C py
91 -1.152126 4 H s 17 -1.021221 1 C pz
42 -0.950512 2 C pz 14 -0.944842 1 C s
Vector 46 Occ=0.000000D+00 E= 5.100659D-01
MO Center= 1.8D-01, -1.0D-01, 1.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.483651 1 C s 43 -12.751242 2 C s
72 10.386413 3 C s 39 -5.533118 2 C s
14 5.261701 1 C s 6 -4.225808 1 C s
130 -2.773674 8 H s 27 -2.320425 1 C dyy
120 2.315160 7 H s 29 -2.198661 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.281397D-01
MO Center= 5.5D-01, -1.6D-01, 9.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.944262 1 C pz 72 0.807108 3 C s
45 0.783364 2 C py 68 0.766514 3 C s
17 -0.718932 1 C pz 101 0.721689 5 H s
84 -0.596356 3 C dxz 91 -0.595031 4 H s
100 -0.561550 5 H s 90 0.555524 4 H s
Vector 48 Occ=0.000000D+00 E= 5.388834D-01
MO Center= 2.5D-01, -5.9D-01, 7.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.050816 3 C s 68 -11.333941 3 C s
39 8.964525 2 C s 43 -8.133566 2 C s
10 -4.663295 1 C s 64 3.591125 3 C s
44 -3.502146 2 C px 35 -3.027230 2 C s
14 -2.984754 1 C s 121 2.635938 7 H s
Vector 49 Occ=0.000000D+00 E= 5.528741D-01
MO Center= 6.3D-01, -7.0D-03, 8.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.851859 2 C s 72 -12.682875 3 C s
10 7.089848 1 C s 68 -6.310698 3 C s
14 -3.971065 1 C s 140 3.661690 9 H s
45 -3.640575 2 C py 39 -3.616735 2 C s
74 -2.719283 3 C py 6 -2.356964 1 C s
Vector 50 Occ=0.000000D+00 E= 5.600453D-01
MO Center= -3.7D-02, -1.4D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.225312 5 H s 13 2.212302 1 C pz
100 -2.147044 5 H s 14 1.695677 1 C s
91 -1.610996 4 H s 39 1.581138 2 C s
43 -1.418425 2 C s 71 1.322733 3 C pz
90 1.294346 4 H s 10 1.019683 1 C s
Vector 51 Occ=0.000000D+00 E= 5.627465D-01
MO Center= -6.6D-01, 6.0D-01, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.901016 1 C s 44 8.103734 2 C px
72 -7.762955 3 C s 10 5.560499 1 C s
68 4.317441 3 C s 39 4.207578 2 C s
43 -4.154083 2 C s 15 4.032717 1 C px
74 -3.323882 3 C py 90 -2.852542 4 H s
Vector 52 Occ=0.000000D+00 E= 5.864610D-01
MO Center= -5.6D-01, -5.8D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.709946 2 C s 72 -15.178084 3 C s
10 -10.527533 1 C s 45 -5.606052 2 C py
14 -5.405360 1 C s 68 4.876474 3 C s
110 4.502013 6 H s 39 -3.466025 2 C s
6 2.893536 1 C s 131 2.474957 8 H s
Vector 53 Occ=0.000000D+00 E= 6.004361D-01
MO Center= -4.1D-02, 1.9D-01, 3.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.161763 5 H s 91 -2.147349 4 H s
13 2.078007 1 C pz 43 -1.591281 2 C s
71 -1.363008 3 C pz 42 1.319514 2 C pz
46 -1.203552 2 C pz 90 1.209503 4 H s
17 -1.165606 1 C pz 75 1.074187 3 C pz
Vector 54 Occ=0.000000D+00 E= 6.077854D-01
MO Center= -2.3D-01, 1.7D-01, -9.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.251883 2 C s 72 -19.965120 3 C s
39 -15.747943 2 C s 10 10.620081 1 C s
45 -6.277953 2 C py 68 4.055753 3 C s
14 -3.928066 1 C s 35 3.893986 2 C s
11 3.437402 1 C px 15 -3.422465 1 C px
Vector 55 Occ=0.000000D+00 E= 6.409218D-01
MO Center= 4.5D-01, 6.7D-02, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.838843 1 C pz 100 -1.381696 5 H s
43 1.299770 2 C s 42 -1.054716 2 C pz
72 -1.051529 3 C s 10 0.997059 1 C s
39 -0.854550 2 C s 90 0.814175 4 H s
46 0.552677 2 C pz 71 0.468232 3 C pz
Vector 56 Occ=0.000000D+00 E= 6.753041D-01
MO Center= 5.0D-01, -9.9D-02, 8.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.397239 2 C s 14 2.227533 1 C s
44 1.378373 2 C px 72 1.324048 3 C s
73 -1.293593 3 C px 13 1.284215 1 C pz
42 -1.260635 2 C pz 45 1.186690 2 C py
130 -0.971953 8 H s 39 0.960408 2 C s
Vector 57 Occ=0.000000D+00 E= 6.882060D-01
MO Center= 8.1D-01, -2.5D-01, 8.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.496120 1 C s 43 -16.248718 2 C s
44 11.159016 2 C px 73 -9.016984 3 C px
45 8.738976 2 C py 72 8.183296 3 C s
120 -6.383397 7 H s 121 -5.897530 7 H s
130 -5.726994 8 H s 131 -4.532617 8 H s
Vector 58 Occ=0.000000D+00 E= 7.045848D-01
MO Center= -8.6D-01, 2.5D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.072190 1 C s 10 -10.103434 1 C s
72 -8.574255 3 C s 43 -7.925606 2 C s
44 5.112443 2 C px 15 4.574260 1 C px
40 -4.569447 2 C px 11 -4.040256 1 C px
45 -3.996382 2 C py 39 3.754186 2 C s
Vector 59 Occ=0.000000D+00 E= 7.247965D-01
MO Center= 7.2D-01, -2.0D-01, 8.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.735486 3 C s 43 22.658406 2 C s
39 -15.712927 2 C s 68 15.589450 3 C s
45 -7.596862 2 C py 74 -6.854196 3 C py
41 6.769763 2 C py 70 6.609592 3 C py
44 5.856723 2 C px 40 -5.278855 2 C px
Vector 60 Occ=0.000000D+00 E= 7.817363D-01
MO Center= -2.0D-01, 3.7D-01, -7.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.509857 1 C s 72 -4.417813 3 C s
41 3.881004 2 C py 43 -3.646539 2 C s
45 -2.945865 2 C py 68 2.884807 3 C s
119 -2.294949 7 H s 12 -2.125477 1 C py
39 2.080432 2 C s 44 1.882168 2 C px
Vector 61 Occ=0.000000D+00 E= 8.001098D-01
MO Center= 2.8D-01, -2.4D-01, 9.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.519784 2 C s 10 -4.995701 1 C s
69 4.158358 3 C px 72 4.088450 3 C s
40 -3.826497 2 C px 43 -3.801350 2 C s
68 -3.744401 3 C s 41 -3.514268 2 C py
73 -2.872242 3 C px 45 2.400066 2 C py
Vector 62 Occ=0.000000D+00 E= 8.583634D-01
MO Center= -1.4D+00, 3.7D-01, -1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.698957 6 H pz 96 0.661053 4 H py
106 -0.662669 5 H py 14 0.580070 1 C s
69 -0.534965 3 C px 40 0.494794 2 C px
10 0.451896 1 C s 41 0.453138 2 C py
42 0.426208 2 C pz 86 -0.378065 3 C dyz
Vector 63 Occ=0.000000D+00 E= 9.145021D-01
MO Center= 1.0D+00, -9.6D-01, 1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.093588 1 C s 69 3.769138 3 C px
40 -3.678847 2 C px 43 -3.406274 2 C s
44 2.902196 2 C px 70 2.222962 3 C py
39 1.964911 2 C s 72 -1.886995 3 C s
139 -1.820693 9 H s 11 -1.526272 1 C px
Vector 64 Occ=0.000000D+00 E= 9.325887D-01
MO Center= 1.2D-01, 1.1D-01, 5.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.172298 2 C pz 39 1.113841 2 C s
71 -1.085480 3 C pz 10 -1.039796 1 C s
86 -0.901632 3 C dyz 147 0.832263 9 H pz
72 -0.772668 3 C s 57 -0.631075 2 C dyz
40 -0.602359 2 C px 13 -0.576656 1 C pz
Vector 65 Occ=0.000000D+00 E= 9.413004D-01
MO Center= 3.0D-01, -4.5D-02, 3.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.850749 1 C s 72 6.220529 3 C s
40 5.797086 2 C px 39 -5.637743 2 C s
11 3.213759 1 C px 45 3.131056 2 C py
14 -1.985008 1 C s 120 -1.844738 7 H s
69 -1.604858 3 C px 43 -1.403873 2 C s
Vector 66 Occ=0.000000D+00 E= 1.005848D+00
MO Center= 2.2D-01, -2.4D-01, 6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.433543 1 C dyz 89 1.035049 4 H s
99 -0.907798 5 H s 137 -0.843742 8 H pz
26 -0.807129 1 C dxz 71 0.783622 3 C pz
86 -0.757687 3 C dyz 13 0.722405 1 C pz
147 -0.695051 9 H pz 14 0.689353 1 C s
Vector 67 Occ=0.000000D+00 E= 1.012719D+00
MO Center= 5.0D-01, 4.2D-02, 4.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.708671 2 C pz 71 -1.304283 3 C pz
127 -1.159551 7 H pz 10 0.944440 1 C s
39 -0.932848 2 C s 137 0.916773 8 H pz
13 -0.823657 1 C pz 84 0.570162 3 C dxz
26 -0.536065 1 C dxz 90 -0.435824 4 H s
Vector 68 Occ=0.000000D+00 E= 1.055171D+00
MO Center= -4.3D-02, -4.1D-03, -2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.904141 2 C s 10 -7.893634 1 C s
41 -4.500693 2 C py 35 -3.699404 2 C s
43 -2.875166 2 C s 6 2.655442 1 C s
68 -2.633669 3 C s 72 2.388438 3 C s
58 -2.370435 2 C dzz 27 2.183742 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.096037D+00
MO Center= -7.8D-01, 3.7D-02, -8.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.233253 2 C s 72 -6.437008 3 C s
14 -4.490204 1 C s 45 -3.847118 2 C py
39 -3.764394 2 C s 12 -3.530611 1 C py
16 2.460901 1 C py 68 -2.461832 3 C s
41 2.275292 2 C py 111 2.268260 6 H s
Vector 70 Occ=0.000000D+00 E= 1.106578D+00
MO Center= -2.2D-01, -1.5D-01, -2.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.557073 1 C pz 89 1.763055 4 H s
99 -1.724789 5 H s 28 1.563744 1 C dyz
86 1.448133 3 C dyz 42 -1.413784 2 C pz
84 -1.352834 3 C dxz 17 -1.059432 1 C pz
26 -0.914348 1 C dxz 10 -0.860189 1 C s
Vector 71 Occ=0.000000D+00 E= 1.135645D+00
MO Center= 2.8D-02, -2.3D-01, 1.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.258575 1 C s 43 -5.540636 2 C s
68 4.178835 3 C s 40 -3.758649 2 C px
70 3.645011 3 C py 44 2.808898 2 C px
41 2.734612 2 C py 35 -2.322417 2 C s
12 -2.117246 1 C py 10 -2.042568 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161578D+00
MO Center= -3.6D-01, -5.9D-02, -9.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.808049 1 C pz 84 1.459098 3 C dxz
26 1.189182 1 C dxz 43 1.174409 2 C s
55 1.022285 2 C dxz 100 -0.913947 5 H s
90 0.894562 4 H s 42 -0.868317 2 C pz
72 -0.861280 3 C s 99 -0.775113 5 H s
Vector 73 Occ=0.000000D+00 E= 1.174877D+00
MO Center= -8.7D-01, 2.3D-01, -9.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.135346 2 C s 72 -5.349436 3 C s
10 -4.927432 1 C s 11 -3.974782 1 C px
35 2.831303 2 C s 56 2.453852 2 C dyy
64 -2.344718 3 C s 14 -2.263771 1 C s
41 -2.080676 2 C py 53 1.823152 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.194925D+00
MO Center= -2.8D-01, 1.2D-01, 1.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.539538 1 C s 68 4.258874 3 C s
12 -2.749091 1 C py 39 -2.747219 2 C s
64 -2.199989 3 C s 45 2.106166 2 C py
82 -2.010480 3 C dxx 120 -1.848715 7 H s
14 1.680400 1 C s 72 1.650458 3 C s
Vector 75 Occ=0.000000D+00 E= 1.240177D+00
MO Center= -8.6D-02, 8.6D-02, 3.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.000493 3 C s 64 -2.643826 3 C s
39 -2.571734 2 C s 69 -1.937704 3 C px
85 -1.870951 3 C dyy 86 -1.724943 3 C dyz
82 -1.702951 3 C dxx 41 1.600684 2 C py
87 -1.553181 3 C dzz 99 -1.350797 5 H s
Vector 76 Occ=0.000000D+00 E= 1.253891D+00
MO Center= 1.3D-01, 4.5D-02, -8.0D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.503929 3 C s 64 -3.392552 3 C s
39 -3.084465 2 C s 69 -2.554240 3 C px
10 -2.332992 1 C s 87 -2.308200 3 C dzz
85 -2.257460 3 C dyy 41 2.135191 2 C py
82 -2.145357 3 C dxx 72 -1.961082 3 C s
Vector 77 Occ=0.000000D+00 E= 1.297805D+00
MO Center= 3.2D-01, -1.1D-01, 4.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.972384 3 C s 72 -7.402049 3 C s
10 -6.267051 1 C s 43 5.894192 2 C s
39 -5.220018 2 C s 40 -3.396922 2 C px
11 -3.333098 1 C px 70 3.160567 3 C py
41 2.518788 2 C py 35 2.239527 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302718D+00
MO Center= -3.8D-01, 7.6D-01, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.213968 1 C s 40 7.404121 2 C px
72 6.834343 3 C s 68 -6.548707 3 C s
43 -4.764272 2 C s 70 -2.245065 3 C py
11 2.222827 1 C px 41 -2.220018 2 C py
44 -2.008328 2 C px 45 1.890105 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386625D+00
MO Center= -9.9D-03, 3.7D-02, -6.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.349567 2 C s 43 -17.780658 2 C s
72 13.809632 3 C s 68 -8.541341 3 C s
41 -4.471567 2 C py 35 -4.137352 2 C s
58 -3.699416 2 C dzz 45 3.306119 2 C py
56 -3.024026 2 C dyy 74 2.961407 3 C py
Vector 80 Occ=0.000000D+00 E= 1.390990D+00
MO Center= -5.0D-01, 4.8D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.516465 1 C pz 57 1.892040 2 C dyz
90 1.784030 4 H s 100 -1.694581 5 H s
84 -1.647748 3 C dxz 89 1.589437 4 H s
99 -1.433496 5 H s 9 1.346019 1 C pz
97 1.032619 4 H pz 55 0.989779 2 C dxz
Vector 81 Occ=0.000000D+00 E= 1.412162D+00
MO Center= -4.5D-01, 1.7D-01, 9.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.790728 3 C s 43 -4.806404 2 C s
10 -3.169265 1 C s 109 -2.901427 6 H s
44 -2.849894 2 C px 27 2.720966 1 C dyy
74 2.361428 3 C py 6 2.338918 1 C s
12 -2.298374 1 C py 24 2.097050 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.426356D+00
MO Center= 3.7D-01, 1.0D-01, 4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.337462 3 C s 72 -4.589258 3 C s
43 4.114268 2 C s 70 3.833595 3 C py
41 3.615897 2 C py 10 -2.661562 1 C s
83 -2.452459 3 C dxy 39 -2.192145 2 C s
129 2.175593 8 H s 40 -1.906001 2 C px
Vector 83 Occ=0.000000D+00 E= 1.441937D+00
MO Center= -8.2D-01, 9.7D-02, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.382139 1 C dyz 99 -2.511318 5 H s
89 2.311840 4 H s 57 -2.283339 2 C dyz
13 1.964468 1 C pz 55 1.505480 2 C dxz
86 -1.351819 3 C dyz 10 -1.211525 1 C s
91 -1.167916 4 H s 9 1.129882 1 C pz
Vector 84 Occ=0.000000D+00 E= 1.450565D+00
MO Center= -4.0D-01, -2.7D-01, -9.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.430255 1 C s 39 -7.211856 2 C s
72 -5.258956 3 C s 43 4.891921 2 C s
29 -4.700261 1 C dzz 6 -4.170935 1 C s
68 3.738393 3 C s 24 -3.485204 1 C dxx
89 2.451232 4 H s 44 2.420652 2 C px
Vector 85 Occ=0.000000D+00 E= 1.478564D+00
MO Center= 5.4D-01, -4.1D-01, 9.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.696209 3 C s 10 9.109721 1 C s
72 -7.283153 3 C s 39 -6.484869 2 C s
85 -4.786842 3 C dyy 64 -4.174829 3 C s
35 3.658746 2 C s 6 -3.557693 1 C s
27 -3.091201 1 C dyy 82 -3.005733 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511752D+00
MO Center= 5.9D-01, -1.1D+00, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.202450 1 C s 68 7.231912 3 C s
43 -6.541952 2 C s 44 6.017629 2 C px
130 -3.900912 8 H s 10 3.468182 1 C s
39 -3.400591 2 C s 73 -3.291334 3 C px
45 3.081565 2 C py 121 -2.890695 7 H s
Vector 87 Occ=0.000000D+00 E= 1.523114D+00
MO Center= -1.8D-01, 3.1D-01, 5.0D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.000880 1 C dxz 39 -3.317550 2 C s
99 2.825999 5 H s 43 2.796901 2 C s
55 2.457370 2 C dxz 14 -2.092815 1 C s
89 -2.092430 4 H s 13 -1.731861 1 C pz
72 -1.669544 3 C s 45 -1.578534 2 C py
Vector 88 Occ=0.000000D+00 E= 1.530778D+00
MO Center= 8.0D-01, 2.9D-01, 2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.954141 2 C s 39 9.762296 2 C s
14 7.409831 1 C s 72 6.001820 3 C s
45 5.293919 2 C py 73 -4.823597 3 C px
44 4.417690 2 C px 120 -4.274782 7 H s
121 -2.945617 7 H s 70 -2.743215 3 C py
Vector 89 Occ=0.000000D+00 E= 1.557642D+00
MO Center= -5.7D-01, -7.5D-02, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.053222 1 C s 43 -8.197181 2 C s
10 7.791297 1 C s 72 3.725056 3 C s
39 2.905249 2 C s 110 -2.905872 6 H s
129 2.576706 8 H s 68 -2.480399 3 C s
139 -2.474512 9 H s 24 -2.183170 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.596797D+00
MO Center= -8.6D-01, 1.6D-01, -8.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.264175 1 C s 72 -7.910609 3 C s
6 6.228785 1 C s 27 4.232090 1 C dyy
10 -3.760750 1 C s 29 3.561216 1 C dzz
89 -3.318123 4 H s 99 -3.102581 5 H s
45 -3.003329 2 C py 11 -2.875032 1 C px
Vector 91 Occ=0.000000D+00 E= 1.725045D+00
MO Center= -2.4D-01, 5.0D-01, -3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.196630 1 C s 54 5.156754 2 C dxy
43 -5.073794 2 C s 25 4.483880 1 C dxy
10 -4.086459 1 C s 39 4.006359 2 C s
109 -3.507696 6 H s 6 2.990903 1 C s
56 -2.999551 2 C dyy 64 2.783925 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860296D+00
MO Center= 1.8D-01, 3.7D-02, 2.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.654875 7 H s 56 -6.918623 2 C dyy
82 6.434873 3 C dxx 10 -6.309772 1 C s
139 -6.266210 9 H s 54 -5.620319 2 C dxy
72 -3.887717 3 C s 35 -3.747789 2 C s
43 3.702132 2 C s 64 2.608361 3 C s
Vector 93 Occ=0.000000D+00 E= 1.998893D+00
MO Center= 3.9D-01, -2.5D-02, 5.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.596947 2 C dxx 64 6.617803 3 C s
14 6.546176 1 C s 129 -6.302935 8 H s
6 6.131338 1 C s 10 -5.972349 1 C s
85 5.899125 3 C dyy 43 -5.584514 2 C s
82 5.576357 3 C dxx 35 -4.866342 2 C s
Vector 94 Occ=0.000000D+00 E= 2.573825D+00
MO Center= -9.2D-01, 4.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.541112 4 H s 99 -2.270468 5 H s
13 1.554500 1 C pz 43 -1.243190 2 C s
72 1.083834 3 C s 17 -1.070224 1 C pz
88 -1.013059 4 H s 98 0.944821 5 H s
101 0.829539 5 H s 91 -0.792204 4 H s
Vector 95 Occ=0.000000D+00 E= 2.684267D+00
MO Center= -1.0D+00, -1.7D-01, -9.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.707829 2 C s 109 3.728748 6 H s
68 -3.608305 3 C s 10 -2.995857 1 C s
139 -2.845496 9 H s 12 2.395188 1 C py
82 2.379071 3 C dxx 35 -2.110117 2 C s
41 -2.076529 2 C py 64 2.058243 3 C s
Vector 96 Occ=0.000000D+00 E= 2.742322D+00
MO Center= 5.5D-01, 5.7D-02, 5.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.236961 7 H s 129 -3.364938 8 H s
39 3.105746 2 C s 35 -2.830870 2 C s
56 -2.670078 2 C dyy 68 -2.278967 3 C s
72 2.149564 3 C s 64 2.102163 3 C s
41 -2.042063 2 C py 6 1.911996 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761804D+00
MO Center= 3.1D-01, 9.5D-02, 1.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.608311 4 H s 99 -1.252810 5 H s
38 1.106905 2 C pz 67 0.959001 3 C pz
34 -0.904065 2 C pz 13 0.896232 1 C pz
26 -0.807330 1 C dxz 63 -0.776285 3 C pz
42 -0.668521 2 C pz 9 0.647371 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.811085D+00
MO Center= 4.7D-01, -2.6D-01, 9.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.412124 3 C s 139 3.511248 9 H s
14 -3.366428 1 C s 129 3.267640 8 H s
43 -2.744092 2 C s 68 -2.458726 3 C s
99 -2.217504 5 H s 45 2.180891 2 C py
89 -2.071160 4 H s 41 -1.861982 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898375D+00
MO Center= 7.2D-01, -3.3D-01, 9.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.283334 2 C pz 67 -1.258464 3 C pz
63 0.892021 3 C pz 34 -0.859137 2 C pz
86 -0.733974 3 C dyz 84 0.558319 3 C dxz
57 -0.544481 2 C dyz 26 -0.521760 1 C dxz
80 0.398042 3 C dyz 71 0.359919 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.941106D+00
MO Center= 6.4D-01, -4.0D-01, 9.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.953303 9 H s 69 -2.941565 3 C px
6 -2.690971 1 C s 109 2.581775 6 H s
39 -2.423798 2 C s 53 2.118789 2 C dxx
35 2.003979 2 C s 64 -1.912718 3 C s
119 -1.881198 7 H s 40 1.825766 2 C px
Vector 101 Occ=0.000000D+00 E= 3.050207D+00
MO Center= -3.0D-01, 8.1D-02, -3.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.140230 1 C s 43 -4.745894 2 C s
129 3.865114 8 H s 64 -3.752892 3 C s
6 -3.342299 1 C s 89 3.352770 4 H s
99 3.304849 5 H s 85 -2.981189 3 C dyy
109 2.782743 6 H s 82 -2.567687 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113699D+00
MO Center= -2.6D-01, 2.3D-01, -5.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.931461 4 H s 99 -1.601231 5 H s
13 1.397967 1 C pz 28 0.880127 1 C dyz
78 -0.817012 3 C dxz 51 -0.798533 2 C dyz
9 0.709874 1 C pz 22 -0.629359 1 C dyz
57 0.571726 2 C dyz 26 -0.550904 1 C dxz
Vector 103 Occ=0.000000D+00 E= 3.153850D+00
MO Center= -2.4D-01, 3.0D-02, -2.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.069668 1 C s 99 -2.071478 5 H s
119 -1.839196 7 H s 53 1.486953 2 C dxx
35 1.466082 2 C s 40 1.467860 2 C px
89 -1.256852 4 H s 12 1.227774 1 C py
39 -1.229781 2 C s 139 1.136213 9 H s
Vector 104 Occ=0.000000D+00 E= 3.158157D+00
MO Center= 6.2D-01, -4.2D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.246347 3 C dyz 26 1.055546 1 C dxz
89 -0.971168 4 H s 10 0.947106 1 C s
49 0.828554 2 C dxz 13 -0.720515 1 C pz
86 -0.669809 3 C dyz 78 0.585414 3 C dxz
119 -0.566794 7 H s 40 0.560469 2 C px
Vector 105 Occ=0.000000D+00 E= 3.173059D+00
MO Center= 3.9D-01, -2.4D-01, 5.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.308276 3 C s 43 2.121976 2 C s
68 -2.127784 3 C s 82 1.909426 3 C dxx
139 -1.865223 9 H s 54 1.605052 2 C dxy
72 -1.410924 3 C s 39 -1.397642 2 C s
83 1.225957 3 C dxy 87 1.095193 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.213526D+00
MO Center= -4.2D-02, 1.3D-01, 3.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.018173 1 C s 40 3.118455 2 C px
119 -2.361204 7 H s 41 1.963982 2 C py
109 -1.811386 6 H s 70 -1.584924 3 C py
69 -1.493707 3 C px 14 -1.401917 1 C s
11 1.298774 1 C px 89 -1.152699 4 H s
Vector 107 Occ=0.000000D+00 E= 3.220587D+00
MO Center= -3.4D-01, 1.3D-01, -8.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.269597 1 C s 40 1.130774 2 C px
26 -1.033085 1 C dxz 28 1.022671 1 C dyz
99 -0.875691 5 H s 109 -0.826591 6 H s
20 0.814054 1 C dxz 78 0.808397 3 C dxz
57 -0.755405 2 C dyz 119 -0.749273 7 H s
Vector 108 Occ=0.000000D+00 E= 3.241419D+00
MO Center= -1.8D-01, -7.6D-02, -7.9D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.633785 3 C s 43 -2.815422 2 C s
41 2.169192 2 C py 25 -1.946414 1 C dxy
72 1.821693 3 C s 69 -1.809314 3 C px
14 1.745541 1 C s 83 -1.493040 3 C dxy
109 1.486992 6 H s 39 -1.473780 2 C s
Vector 109 Occ=0.000000D+00 E= 3.391767D+00
MO Center= 4.2D-01, -2.2D-01, 6.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.963262 1 C s 40 4.897659 2 C px
72 4.526382 3 C s 39 -3.058936 2 C s
11 2.697243 1 C px 43 -2.649941 2 C s
45 2.341511 2 C py 68 -2.173533 3 C s
70 -1.772811 3 C py 119 -1.769241 7 H s
Vector 110 Occ=0.000000D+00 E= 3.414679D+00
MO Center= -1.7D-01, 2.6D-01, -3.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.376123 1 C s 72 1.370189 3 C s
43 -1.076762 2 C s 26 1.053091 1 C dxz
57 -1.049645 2 C dyz 9 -1.020669 1 C pz
49 0.988305 2 C dxz 40 0.836019 2 C px
99 0.786628 5 H s 28 0.766459 1 C dyz
Vector 111 Occ=0.000000D+00 E= 3.443666D+00
MO Center= 6.2D-02, 1.2D-01, 7.2D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.093714 3 C s 68 -4.027320 3 C s
43 -3.705085 2 C s 44 -2.632363 2 C px
89 2.597706 4 H s 41 -2.355347 2 C py
99 2.328836 5 H s 6 -2.287169 1 C s
39 2.128247 2 C s 74 1.953357 3 C py
Vector 112 Occ=0.000000D+00 E= 3.482607D+00
MO Center= 1.2D-01, -2.4D-01, 2.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.027331 9 H s 65 -1.851960 3 C px
64 -1.841773 3 C s 82 -1.761420 3 C dxx
145 -1.631691 9 H px 25 1.535445 1 C dxy
14 -1.312492 1 C s 41 -1.305197 2 C py
39 1.289760 2 C s 72 0.935930 3 C s
Vector 113 Occ=0.000000D+00 E= 3.527716D+00
MO Center= -3.1D-01, 2.0D-01, -6.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.578225 1 C dxz 55 1.471907 2 C dxz
13 1.424192 1 C pz 28 1.389873 1 C dyz
129 -1.103359 8 H s 42 -1.042335 2 C pz
109 1.032261 6 H s 89 1.004197 4 H s
64 0.997148 3 C s 20 -0.972782 1 C dxz
Vector 114 Occ=0.000000D+00 E= 3.539267D+00
MO Center= -2.1D-01, 5.0D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.272443 6 H s 129 -3.173938 8 H s
64 2.999145 3 C s 85 2.175577 3 C dyy
8 1.957528 1 C py 139 -1.962963 9 H s
68 -1.842527 3 C s 12 1.710327 1 C py
82 1.646014 3 C dxx 6 -1.599414 1 C s
Vector 115 Occ=0.000000D+00 E= 3.586895D+00
MO Center= -1.1D+00, 3.4D-01, -1.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.464966 5 H s 9 3.306348 1 C pz
89 3.170606 4 H s 28 2.814437 1 C dyz
13 2.500228 1 C pz 5 -1.291086 1 C pz
26 -1.223933 1 C dxz 97 1.089829 4 H pz
107 1.045230 5 H pz 105 -0.896817 5 H px
Vector 116 Occ=0.000000D+00 E= 3.604951D+00
MO Center= 9.5D-02, -1.4D-02, 8.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.088945 2 C s 43 -2.729544 2 C s
119 -2.308086 7 H s 53 2.150107 2 C dxx
11 -1.966602 1 C px 66 -1.875763 3 C py
35 1.832464 2 C s 14 1.619573 1 C s
109 -1.568980 6 H s 70 -1.492087 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667539D+00
MO Center= -1.2D-01, -9.1D-03, 1.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.630153 2 C s 43 -4.474454 2 C s
64 -4.291914 3 C s 129 4.138563 8 H s
85 -3.533109 3 C dyy 53 3.034183 2 C dxx
139 2.971914 9 H s 82 -2.896986 3 C dxx
14 2.719765 1 C s 109 2.531687 6 H s
Vector 118 Occ=0.000000D+00 E= 3.675484D+00
MO Center= 4.3D-01, -8.4D-02, 4.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.349705 2 C s 57 1.164837 2 C dyz
43 -1.126591 2 C s 55 -1.089257 2 C dxz
86 1.085801 3 C dyz 51 -1.056947 2 C dyz
49 1.012936 2 C dxz 80 -0.890149 3 C dyz
64 -0.850145 3 C s 71 0.839386 3 C pz
Vector 119 Occ=0.000000D+00 E= 3.748135D+00
MO Center= 1.5D-01, 8.4D-02, -2.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.831795 2 C dxy 83 -3.286781 3 C dxy
72 -2.730345 3 C s 14 2.405226 1 C s
37 2.361521 2 C py 119 -2.268853 7 H s
66 2.117703 3 C py 129 1.932806 8 H s
25 1.869274 1 C dxy 68 1.723465 3 C s
Vector 120 Occ=0.000000D+00 E= 3.797643D+00
MO Center= -1.2D+00, 2.9D-01, -1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.255098 1 C s 139 1.152362 9 H s
44 1.110233 2 C px 83 -1.005752 3 C dxy
129 0.954886 8 H s 68 0.896171 3 C s
41 0.834465 2 C py 40 -0.815116 2 C px
6 -0.792473 1 C s 65 -0.749842 3 C px
Vector 121 Occ=0.000000D+00 E= 3.813460D+00
MO Center= -1.6D-01, -9.0D-02, 4.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.500159 8 H s 139 2.148099 9 H s
14 2.046598 1 C s 44 2.049553 2 C px
6 -1.987686 1 C s 40 -1.962904 2 C px
56 -1.941376 2 C dyy 83 -1.895672 3 C dxy
29 -1.884759 1 C dzz 119 1.524510 7 H s
Vector 122 Occ=0.000000D+00 E= 3.828636D+00
MO Center= 3.7D-01, -2.7D-01, 4.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.602271 7 H s 139 -4.419749 9 H s
82 4.068279 3 C dxx 54 -3.438700 2 C dxy
56 -3.306468 2 C dyy 65 2.248384 3 C px
37 -1.833678 2 C py 35 -1.807565 2 C s
68 -1.755438 3 C s 145 1.535931 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935362D+00
MO Center= 8.1D-01, 3.3D-02, 9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.704906 7 H pz 144 0.657325 9 H pz
55 0.654016 2 C dxz 127 -0.569487 7 H pz
134 0.524743 8 H pz 49 -0.504536 2 C dxz
86 -0.476573 3 C dyz 137 -0.463156 8 H pz
147 -0.458106 9 H pz 80 0.377381 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.945554D+00
MO Center= -9.3D-01, 1.9D-01, -4.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.906132 1 C dxz 9 -0.693458 1 C pz
92 -0.649102 4 H px 102 0.634758 5 H px
99 0.616790 5 H s 134 0.587069 8 H pz
20 -0.576890 1 C dxz 107 -0.534089 5 H pz
95 0.479158 4 H px 137 -0.469487 8 H pz
Vector 125 Occ=0.000000D+00 E= 3.994237D+00
MO Center= 1.1D+00, -5.4D-01, 7.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.705402 2 C s 14 -1.042629 1 C s
10 -0.871741 1 C s 72 -0.805608 3 C s
56 0.796775 2 C dyy 84 -0.775021 3 C dxz
78 0.682443 3 C dxz 144 -0.667093 9 H pz
53 -0.652179 2 C dxx 143 -0.616510 9 H py
Vector 126 Occ=0.000000D+00 E= 3.996381D+00
MO Center= 9.5D-01, -4.7D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.067561 2 C s 14 -1.512419 1 C s
10 -0.937284 1 C s 72 -0.797504 3 C s
53 -0.695155 2 C dxx 56 0.697330 2 C dyy
144 0.648836 9 H pz 12 0.645147 1 C py
143 -0.608492 9 H py 78 -0.605349 3 C dxz
Vector 127 Occ=0.000000D+00 E= 4.009693D+00
MO Center= -5.9D-01, 3.3D-01, -9.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.051957 3 C s 43 -2.660305 2 C s
45 2.065990 2 C py 68 -1.906991 3 C s
40 1.629039 2 C px 39 1.602180 2 C s
10 1.585640 1 C s 54 -1.562795 2 C dxy
73 -1.254974 3 C px 56 -1.146248 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.018785D+00
MO Center= 3.3D-01, -4.2D-02, 1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.196858 3 C s 43 -0.964324 2 C s
57 -0.813899 2 C dyz 134 0.729216 8 H pz
124 -0.712586 7 H pz 127 0.651255 7 H pz
51 0.647638 2 C dyz 137 -0.606254 8 H pz
45 0.595327 2 C py 28 0.544323 1 C dyz
Vector 129 Occ=0.000000D+00 E= 4.055847D+00
MO Center= -4.9D-01, 1.8D-01, -6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.323608 1 C s 39 -3.085788 2 C s
72 -2.984299 3 C s 68 1.519385 3 C s
129 -1.513027 8 H s 36 -1.305620 2 C px
119 1.285273 7 H s 109 -1.277083 6 H s
44 1.228744 2 C px 7 -1.173786 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114403D+00
MO Center= -1.3D+00, 4.5D-02, -2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.950733 1 C dyz 114 0.928006 6 H pz
13 0.915743 1 C pz 117 -0.906833 6 H pz
22 0.625915 1 C dyz 9 -0.582234 1 C pz
20 0.549662 1 C dxz 26 -0.522156 1 C dxz
93 0.463392 4 H py 42 -0.424707 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.131203D+00
MO Center= -1.3D+00, 7.6D-01, -8.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.336868 2 C s 12 1.196986 1 C py
119 1.076821 7 H s 72 -1.022561 3 C s
10 -0.983739 1 C s 54 -0.945103 2 C dxy
27 0.899037 1 C dyy 41 -0.827608 2 C py
106 -0.731512 5 H py 103 0.711254 5 H py
Vector 132 Occ=0.000000D+00 E= 4.152711D+00
MO Center= -3.4D-01, -1.0D-01, -4.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.490159 2 C s 119 3.389914 7 H s
43 -3.172558 2 C s 10 -2.938841 1 C s
56 -2.878570 2 C dyy 14 2.801971 1 C s
35 -2.463668 2 C s 82 1.980088 3 C dxx
54 -1.849451 2 C dxy 64 1.847016 3 C s
Vector 133 Occ=0.000000D+00 E= 4.201810D+00
MO Center= 5.6D-01, -5.2D-01, 8.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.758727 3 C s 39 -3.435889 2 C s
72 -3.180521 3 C s 43 2.971346 2 C s
64 -1.956627 3 C s 70 1.850901 3 C py
10 -1.681899 1 C s 40 -1.599351 2 C px
35 1.571961 2 C s 56 1.559096 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.269699D+00
MO Center= -3.6D-01, 6.8D-01, -6.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.674696 3 C s 39 -3.184868 2 C s
41 2.368370 2 C py 14 1.966056 1 C s
53 1.867909 2 C dxx 72 -1.872483 3 C s
85 -1.587235 3 C dyy 54 -1.274320 2 C dxy
10 1.222742 1 C s 129 1.207220 8 H s
Vector 135 Occ=0.000000D+00 E= 4.443277D+00
MO Center= 3.4D-03, 5.2D-02, 3.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.631159 1 C s 39 3.211690 2 C s
139 2.759917 9 H s 43 -2.533154 2 C s
68 -2.317838 3 C s 119 -2.174619 7 H s
82 -2.096809 3 C dxx 129 1.794130 8 H s
54 1.346183 2 C dxy 64 -1.309893 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642784D+00
MO Center= 7.3D-01, -3.4D-01, 9.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.346728 1 C s 43 -3.778154 2 C s
129 -2.438191 8 H s 53 -2.007419 2 C dxx
85 2.016564 3 C dyy 44 1.927462 2 C px
68 1.930721 3 C s 35 -1.914972 2 C s
139 -1.867709 9 H s 6 1.711353 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913560D+00
MO Center= 6.1D-02, 3.6D-01, -5.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.237054 1 C s 53 -2.173483 2 C dxx
10 -1.909372 1 C s 139 -1.908061 9 H s
24 1.739197 1 C dxx 7 1.666415 1 C px
36 1.531816 2 C px 82 1.426901 3 C dxx
64 1.410705 3 C s 29 1.370842 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.050077D+00
MO Center= -1.4D+00, 7.1D-01, -1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.416690 1 C pz 22 1.208875 1 C dyz
20 -0.938690 1 C dxz 99 -0.879524 5 H s
89 0.855987 4 H s 94 0.744825 4 H pz
104 0.692375 5 H pz 100 0.547760 5 H s
90 -0.541328 4 H s 55 0.474521 2 C dxz
Vector 139 Occ=0.000000D+00 E= 5.063769D+00
MO Center= 3.6D-01, -7.4D-01, 6.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.838979 2 C px 14 1.799790 1 C s
73 -1.250475 3 C px 66 1.184651 3 C py
130 -1.119649 8 H s 74 -1.004765 3 C py
140 0.943328 9 H s 77 -0.824329 3 C dxy
133 0.785011 8 H py 121 -0.779586 7 H s
Vector 140 Occ=0.000000D+00 E= 5.183953D+00
MO Center= 3.8D-01, -8.5D-02, 4.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.032586 2 C s 54 -2.774764 2 C dxy
37 -2.625466 2 C py 66 -2.385451 3 C py
72 -2.351946 3 C s 119 2.129728 7 H s
83 1.822674 3 C dxy 139 -1.593963 9 H s
39 -1.554264 2 C s 65 1.529520 3 C px
Vector 141 Occ=0.000000D+00 E= 5.223539D+00
MO Center= -3.6D-01, -3.8D-02, -4.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.601727 2 C dyy 119 -2.315913 7 H s
82 -2.061364 3 C dxx 54 2.042439 2 C dxy
35 1.630287 2 C s 72 1.590068 3 C s
43 -1.464054 2 C s 8 1.414915 1 C py
45 1.381063 2 C py 64 -1.375130 3 C s
Vector 142 Occ=0.000000D+00 E= 8.655253D+00
MO Center= 7.0D-01, -2.1D-01, 8.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.371009 2 C s 64 -5.378274 3 C s
39 -4.747159 2 C s 35 -4.431853 2 C s
68 -3.484399 3 C s 14 -2.766673 1 C s
72 -2.404880 3 C s 76 2.295186 3 C dxx
79 2.265861 3 C dyy 81 2.271294 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812663D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.160926 1 C s 6 6.663241 1 C s
21 -3.165379 1 C dyy 23 -3.174957 1 C dzz
18 -3.131131 1 C dxx 27 -2.503867 1 C dyy
24 -2.395994 1 C dxx 29 -2.402013 1 C dzz
43 -2.260011 2 C s 14 1.876038 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948652D+00
MO Center= 6.2D-01, -1.6D-01, 7.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.761738 2 C s 68 -5.900350 3 C s
35 4.403785 2 C s 64 -4.260872 3 C s
43 -3.761896 2 C s 72 3.775183 3 C s
50 -2.317115 2 C dyy 52 -2.307004 2 C dzz
47 -2.272979 2 C dxx 79 2.192851 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465801D+01
MO Center= 6.8D-01, -2.6D-01, 9.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.208526 2 C s 64 -5.097799 3 C s
39 -4.992267 2 C s 68 -4.772780 3 C s
35 -3.394870 2 C s 14 -3.327215 1 C s
60 3.340557 3 C s 31 2.809256 2 C s
72 -2.223037 3 C s 53 2.007291 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532526D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.678657 1 C s 6 5.674801 1 C s
2 -4.381173 1 C s 39 -3.607774 2 C s
27 -2.772133 1 C dyy 23 -2.690904 1 C dzz
21 -2.670948 1 C dyy 18 -2.629356 1 C dxx
24 -2.614521 1 C dxx 29 -2.583482 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561352D+01
MO Center= 5.9D-01, -1.3D-01, 7.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.818409 2 C s 68 -6.682493 3 C s
43 -5.503450 2 C s 72 4.896171 3 C s
35 4.169320 2 C s 64 -3.652920 3 C s
31 -3.353574 2 C s 60 3.012884 3 C s
53 -2.490714 2 C dxx 58 -2.262949 2 C dzz
center of mass
--------------
x = 0.05085891 y = -0.00347641 z = 0.01214182
moments of inertia (a.u.)
------------------
69.499404421366 59.822338249686 -19.085957575756
59.822338249686 165.119628178558 9.374982792561
-19.085957575756 9.374982792561 218.547814807805
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137098 -0.060889 -0.060889 -0.015321
1 0 1 0 0.093706 0.044221 0.044221 0.005264
1 0 0 1 -0.021701 -0.083356 -0.083356 0.145011
2 2 0 0 -14.569687 -58.033515 -58.033515 101.497342
2 1 1 0 0.018509 17.882204 17.882204 -35.745899
2 1 0 1 0.175690 -5.882373 -5.882373 11.940435
2 0 2 0 -14.237363 -28.922053 -28.922053 43.606743
2 0 1 1 -0.114434 2.867566 2.867566 -5.849566
2 0 0 2 -16.396175 -11.722833 -11.722833 7.049491
Line search:
step= 1.00 grad=-7.2D-06 hess= 4.2D-07 energy= -117.953058 mode=restrict
new step= 4.00 predicted energy= -117.953074
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17456966 0.38071383 -0.13951296
2 C 6.0000 0.31460873 0.35144995 0.02059177
3 C 6.0000 1.05097400 -0.74593925 0.15322618
4 H 1.0000 -1.45969318 0.90711156 -1.05376637
5 H 1.0000 -1.64790157 0.91407308 0.68859766
6 H 1.0000 -1.59211016 -0.62444874 -0.18170173
7 H 1.0000 0.81291119 1.31698233 0.01949072
8 H 1.0000 0.60409184 -1.73252601 0.14863681
9 H 1.0000 2.12626005 -0.69730550 0.25922230
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8559285930
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0195839851 0.0023317581 0.1631009219
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Time after variat. SCF: 12.2
Time prior to 1st pass: 12.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530245672 -1.89D+02 8.05D-05 2.43D-04 12.4
d= 0,ls=0.0,diis 2 -117.9530717889 -4.72D-05 1.37D-05 2.23D-06 12.7
d= 0,ls=0.0,diis 3 -117.9530723389 -5.50D-07 4.86D-06 1.46D-06 12.8
Total DFT energy = -117.953072338922
One electron energy = -297.128759794137
Coulomb energy = 126.828031304379
Exchange-Corr. energy = -18.508272442159
Nuclear repulsion energy = 70.855928592995
Numeric. integr. density = 23.999995959572
Total iterative time = 0.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017931D+01
MO Center= 3.1D-01, 3.5D-01, 2.1D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564834 2 C s 31 0.452874 2 C s
39 0.068676 2 C s 43 -0.057750 2 C s
72 0.035785 3 C s 35 0.029827 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016968D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452963 1 C s
10 0.059275 1 C s 6 0.035734 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016328D+01
MO Center= 1.1D+00, -7.5D-01, 1.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564851 3 C s 60 0.452962 3 C s
68 0.057686 3 C s 64 0.036842 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910385D-01
MO Center= 7.8D-02, 6.2D-02, 8.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343744 2 C s 64 0.256189 3 C s
6 0.252990 1 C s 39 0.139858 2 C s
31 -0.128618 2 C s 68 0.098110 3 C s
60 -0.096603 3 C s 2 -0.093573 1 C s
30 -0.086615 2 C s 10 0.079746 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898905D-01
MO Center= -2.6D-01, 1.2D-02, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341766 1 C s 64 -0.307268 3 C s
10 0.148691 1 C s 2 -0.126049 1 C s
68 -0.118557 3 C s 36 -0.111917 2 C px
60 0.110534 3 C s 1 -0.084098 1 C s
89 0.083142 4 H s 99 0.082579 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579085D-01
MO Center= 3.8D-01, -8.1D-02, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301054 2 C s 64 -0.232391 3 C s
119 0.140253 7 H s 39 0.132617 2 C s
6 -0.129907 1 C s 129 -0.116720 8 H s
66 0.115244 3 C py 118 0.114371 7 H s
68 -0.110318 3 C s 31 -0.101731 2 C s
Vector 7 Occ=2.000000D+00 E=-4.716877D-01
MO Center= 4.5D-01, -6.8D-02, 5.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204410 3 C px 139 0.171828 9 H s
37 0.158957 2 C py 61 0.151025 3 C px
8 0.126922 1 C py 138 0.125157 9 H s
119 0.121975 7 H s 33 0.117512 2 C py
69 0.097668 3 C px 7 -0.091646 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268473D-01
MO Center= 2.1D-02, -3.9D-01, 2.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225801 3 C py 129 -0.182034 8 H s
36 0.175475 2 C px 62 0.166033 3 C py
7 -0.160625 1 C px 109 0.132743 6 H s
128 -0.125255 8 H s 32 0.123064 2 C px
37 -0.120834 2 C py 70 0.117654 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170723D-01
MO Center= -1.2D+00, 5.7D-01, -1.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276312 1 C pz 99 0.201062 5 H s
5 0.196990 1 C pz 89 -0.189746 4 H s
13 0.165879 1 C pz 98 0.141340 5 H s
88 -0.133185 4 H s 38 0.106902 2 C pz
100 0.091190 5 H s 90 -0.087161 4 H s
Vector 10 Occ=2.000000D+00 E=-3.769835D-01
MO Center= -5.5D-01, 1.1D-01, -8.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226618 1 C py 109 -0.180963 6 H s
4 0.163387 1 C py 65 -0.152792 3 C px
12 0.150056 1 C py 37 -0.133102 2 C py
89 0.131901 4 H s 108 -0.124349 6 H s
139 -0.117211 9 H s 99 0.113425 5 H s
Vector 11 Occ=2.000000D+00 E=-3.501747D-01
MO Center= 3.5D-01, -5.9D-02, 4.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178380 1 C px 119 -0.176465 7 H s
36 -0.170979 2 C px 129 -0.145943 8 H s
139 0.138404 9 H s 118 -0.130400 7 H s
37 -0.127211 2 C py 3 0.123423 1 C px
65 0.123259 3 C px 32 -0.117326 2 C px
Vector 12 Occ=2.000000D+00 E=-2.630652D-01
MO Center= 5.3D-01, -1.7D-01, 7.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274779 3 C pz 38 0.252626 2 C pz
71 0.236145 3 C pz 42 0.209965 2 C pz
63 0.183504 3 C pz 34 0.167290 2 C pz
99 -0.097377 5 H s 89 0.092221 4 H s
100 -0.081714 5 H s 9 -0.078481 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.690093D-03
MO Center= -6.1D-01, 5.3D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.162576 1 C s 43 -3.715758 2 C s
72 2.460568 3 C s 44 1.838305 2 C px
121 -1.655792 7 H s 45 1.294073 2 C py
91 -1.036398 4 H s 131 -1.032340 8 H s
101 -1.027049 5 H s 111 -0.979225 6 H s
Vector 14 Occ=0.000000D+00 E= 7.739704D-04
MO Center= 5.6D-01, -3.2D-01, 9.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.864350 2 C pz 75 -0.804796 3 C pz
101 -0.514098 5 H s 42 0.426631 2 C pz
91 0.410618 4 H s 71 -0.357282 3 C pz
38 0.276251 2 C pz 67 -0.225340 3 C pz
34 0.184924 2 C pz 72 -0.183392 3 C s
Vector 15 Occ=0.000000D+00 E= 1.556590D-02
MO Center= 4.8D-01, 3.1D-01, 2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.074274 1 C s 121 2.227236 7 H s
43 -1.866078 2 C s 141 1.805919 9 H s
111 -1.643060 6 H s 72 -1.608507 3 C s
45 -0.835992 2 C py 101 -0.657190 5 H s
73 -0.641051 3 C px 91 -0.627062 4 H s
Vector 16 Occ=0.000000D+00 E= 1.732955D-02
MO Center= 4.9D-01, -1.1D+00, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.067207 3 C s 43 -4.383067 2 C s
131 -2.548443 8 H s 141 -1.146799 9 H s
91 1.068080 4 H s 121 0.987875 7 H s
101 0.962302 5 H s 73 -0.538742 3 C px
45 0.522757 2 C py 15 0.481216 1 C px
Vector 17 Occ=0.000000D+00 E= 3.505432D-02
MO Center= -1.3D+00, 1.5D+00, -8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.557573 5 H s 91 3.365255 4 H s
17 1.594681 1 C pz 43 0.898998 2 C s
72 -0.839931 3 C s 46 -0.482220 2 C pz
45 -0.356110 2 C py 73 0.248173 3 C px
111 0.227422 6 H s 14 -0.198339 1 C s
Vector 18 Occ=0.000000D+00 E= 4.483938D-02
MO Center= 7.3D-01, -8.2D-02, 5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.684862 9 H s 121 5.344527 7 H s
131 4.321903 8 H s 73 3.806341 3 C px
45 -3.133592 2 C py 44 -2.844796 2 C px
74 2.251694 3 C py 43 -2.133826 2 C s
91 -1.587436 4 H s 101 -1.432343 5 H s
Vector 19 Occ=0.000000D+00 E= 5.575940D-02
MO Center= -9.3D-01, -1.1D+00, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.608170 6 H s 131 -4.102470 8 H s
72 -3.987882 3 C s 43 3.463699 2 C s
91 -2.244725 4 H s 141 2.191836 9 H s
16 2.118338 1 C py 101 -1.984552 5 H s
74 -1.840249 3 C py 45 -1.777976 2 C py
Vector 20 Occ=0.000000D+00 E= 7.868252D-02
MO Center= -4.2D-01, 1.4D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.230555 2 C s 72 -11.454395 3 C s
14 -7.701731 1 C s 45 -5.075218 2 C py
121 4.526107 7 H s 15 -3.322892 1 C px
16 3.134512 1 C py 73 2.722893 3 C px
44 -2.480870 2 C px 111 2.094975 6 H s
Vector 21 Occ=0.000000D+00 E= 8.755281D-02
MO Center= 6.0D-01, -4.7D-01, 9.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.046292 2 C s 91 -1.765285 4 H s
101 1.579011 5 H s 72 -1.394295 3 C s
14 -1.101333 1 C s 75 -1.055406 3 C pz
45 -0.692544 2 C py 17 -0.683042 1 C pz
73 0.566615 3 C px 121 0.521425 7 H s
Vector 22 Occ=0.000000D+00 E= 9.296763D-02
MO Center= -7.7D-01, -1.4D-01, -2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.858759 1 C pz 43 -3.067528 2 C s
46 -2.506392 2 C pz 72 2.274428 3 C s
91 2.199439 4 H s 101 -1.873344 5 H s
14 1.254291 1 C s 90 1.184048 4 H s
100 -1.178838 5 H s 45 0.981899 2 C py
Vector 23 Occ=0.000000D+00 E= 9.841124D-02
MO Center= -3.7D-01, 1.1D+00, -5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.078762 2 C s 14 -17.943130 1 C s
72 -11.836127 3 C s 45 -5.941353 2 C py
73 5.885822 3 C px 44 -5.660071 2 C px
121 5.330824 7 H s 15 -5.278191 1 C px
141 -4.754131 9 H s 131 3.739792 8 H s
Vector 24 Occ=0.000000D+00 E= 1.115239D-01
MO Center= 6.1D-01, -1.4D-01, 8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.453478 2 C s 14 -11.795581 1 C s
44 -5.704948 2 C px 72 -4.944988 3 C s
73 4.576859 3 C px 74 -2.620502 3 C py
121 2.368144 7 H s 111 2.355194 6 H s
45 -2.045534 2 C py 141 -2.024730 9 H s
Vector 25 Occ=0.000000D+00 E= 1.218013D-01
MO Center= -8.6D-01, 5.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.373729 1 C s 72 4.352212 3 C s
43 -3.800016 2 C s 111 -3.566642 6 H s
44 3.463917 2 C px 45 2.692827 2 C py
91 -2.634472 4 H s 101 -2.518043 5 H s
141 -2.264935 9 H s 121 -2.177923 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377661D-01
MO Center= 3.0D-01, 1.2D-01, 4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.774515 1 C s 72 -14.632517 3 C s
44 11.705199 2 C px 15 6.684155 1 C px
74 -5.975256 3 C py 121 -5.242363 7 H s
101 2.627296 5 H s 16 -2.504776 1 C py
91 2.490443 4 H s 131 -2.123426 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383202D-01
MO Center= 2.0D-01, -2.8D-01, 1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.007092 1 C s 43 -7.059180 2 C s
72 -6.860700 3 C s 44 6.361648 2 C px
74 -5.043597 3 C py 131 -4.834925 8 H s
111 -3.625531 6 H s 121 3.049388 7 H s
15 3.003457 1 C px 141 2.251311 9 H s
Vector 28 Occ=0.000000D+00 E= 1.453699D-01
MO Center= 5.1D-02, -1.4D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.092232 3 C s 91 4.499855 4 H s
101 -3.895443 5 H s 17 2.705989 1 C pz
43 -2.623187 2 C s 131 -2.500198 8 H s
46 2.063190 2 C pz 75 -1.838515 3 C pz
111 1.560725 6 H s 68 -1.325157 3 C s
Vector 29 Occ=0.000000D+00 E= 1.459335D-01
MO Center= 6.8D-01, -1.3D+00, 5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.875551 3 C s 43 -6.636053 2 C s
131 -6.325180 8 H s 111 3.934705 6 H s
44 3.206843 2 C px 68 -3.020258 3 C s
74 -2.442123 3 C py 141 -2.337522 9 H s
101 2.315795 5 H s 15 2.232106 1 C px
Vector 30 Occ=0.000000D+00 E= 1.598272D-01
MO Center= 7.5D-01, 3.1D-01, 8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.101837 3 C s 45 11.026699 2 C py
73 -9.802503 3 C px 121 -9.600326 7 H s
14 -9.441410 1 C s 141 9.102429 9 H s
131 -5.956197 8 H s 43 4.314583 2 C s
15 -3.411234 1 C px 16 -3.000269 1 C py
Vector 31 Occ=0.000000D+00 E= 1.669456D-01
MO Center= -4.8D-01, 3.7D-02, -2.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.523247 3 C s 43 -38.477214 2 C s
45 17.382355 2 C py 44 -16.582269 2 C px
74 14.650911 3 C py 14 -12.959714 1 C s
111 -10.933130 6 H s 16 -8.458803 1 C py
131 7.633852 8 H s 15 -4.833078 1 C px
Vector 32 Occ=0.000000D+00 E= 1.873694D-01
MO Center= -1.1D+00, 9.7D-01, -3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.958231 4 H s 90 -2.480395 4 H s
101 -2.463758 5 H s 43 2.392560 2 C s
72 -2.335983 3 C s 100 2.062478 5 H s
13 -1.848489 1 C pz 17 1.287872 1 C pz
46 -1.100402 2 C pz 131 1.060825 8 H s
Vector 33 Occ=0.000000D+00 E= 1.967869D-01
MO Center= 1.2D-01, -2.1D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.439562 3 C s 43 -17.024931 2 C s
14 -7.187730 1 C s 73 -6.658675 3 C px
44 -5.776534 2 C px 45 4.825926 2 C py
141 4.194595 9 H s 131 -3.065543 8 H s
74 2.909679 3 C py 110 -2.384062 6 H s
Vector 34 Occ=0.000000D+00 E= 2.083185D-01
MO Center= 1.5D-01, -2.6D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.783599 1 C s 43 -26.617919 2 C s
44 16.702650 2 C px 15 10.230454 1 C px
74 -5.497212 3 C py 131 -4.056220 8 H s
72 -3.917322 3 C s 68 3.867401 3 C s
130 -3.529833 8 H s 45 -2.005266 2 C py
Vector 35 Occ=0.000000D+00 E= 2.245536D-01
MO Center= 3.3D-01, 1.6D-03, 5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.715437 2 C s 72 -58.556779 3 C s
45 -20.854476 2 C py 14 -19.541528 1 C s
74 -11.028012 3 C py 73 6.653356 3 C px
121 6.579265 7 H s 16 6.103574 1 C py
39 -4.431002 2 C s 15 -4.265532 1 C px
Vector 36 Occ=0.000000D+00 E= 2.613082D-01
MO Center= -3.4D-02, 2.5D-01, -9.9D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.547150 1 C s 44 15.341172 2 C px
72 -11.376797 3 C s 74 -7.000157 3 C py
121 -6.785427 7 H s 15 6.413253 1 C px
73 -6.361797 3 C px 131 -5.832310 8 H s
141 5.850354 9 H s 43 -4.960636 2 C s
Vector 37 Occ=0.000000D+00 E= 2.912153D-01
MO Center= -1.2D+00, 2.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.278321 1 C s 72 -22.512309 3 C s
45 -8.743503 2 C py 10 7.774840 1 C s
73 6.937482 3 C px 100 -5.357067 5 H s
90 -5.251487 4 H s 39 -5.156570 2 C s
44 4.646439 2 C px 110 -4.432279 6 H s
Vector 38 Occ=0.000000D+00 E= 3.502138D-01
MO Center= 3.3D-01, -1.8D-01, 6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.256202 2 C s 14 -19.106732 1 C s
72 -16.639886 3 C s 45 -13.731945 2 C py
73 13.305775 3 C px 44 -12.178698 2 C px
121 8.864220 7 H s 141 -7.256350 9 H s
131 6.961771 8 H s 10 -5.599155 1 C s
Vector 39 Occ=0.000000D+00 E= 3.764988D-01
MO Center= 2.8D-01, -2.7D-01, 3.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.066748 3 C s 68 8.634919 3 C s
39 -7.396634 2 C s 14 5.928230 1 C s
44 5.225374 2 C px 74 -4.410501 3 C py
43 4.293680 2 C s 41 3.892605 2 C py
70 3.897603 3 C py 45 -2.968519 2 C py
Vector 40 Occ=0.000000D+00 E= 4.060541D-01
MO Center= 2.8D-01, -1.6D-01, 5.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.398632 2 C s 68 -6.586383 3 C s
14 -5.985241 1 C s 72 -5.518455 3 C s
45 -4.081904 2 C py 44 -2.700472 2 C px
15 -2.479669 1 C px 121 2.258548 7 H s
64 2.222390 3 C s 39 -1.955887 2 C s
Vector 41 Occ=0.000000D+00 E= 4.346326D-01
MO Center= -1.2D+00, 1.2D-01, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.818245 2 C s 14 -2.812407 1 C s
17 -2.755535 1 C pz 100 2.443861 5 H s
39 -1.938974 2 C s 90 -1.519816 4 H s
101 1.459709 5 H s 91 -1.344037 4 H s
99 -1.269979 5 H s 73 -1.248649 3 C px
Vector 42 Occ=0.000000D+00 E= 4.385181D-01
MO Center= -1.7D-01, 1.5D-01, 6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.590782 2 C s 14 -12.516779 1 C s
72 -8.885980 3 C s 10 -5.839498 1 C s
39 -4.577069 2 C s 74 -4.236318 3 C py
141 3.398370 9 H s 131 -3.311960 8 H s
130 -2.764601 8 H s 90 2.575436 4 H s
Vector 43 Occ=0.000000D+00 E= 4.590833D-01
MO Center= 8.1D-01, 2.4D-01, 7.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.138188 1 C s 39 -6.634861 2 C s
121 -3.530981 7 H s 120 -3.444992 7 H s
44 3.035620 2 C px 72 2.860961 3 C s
10 2.718524 1 C s 43 2.668286 2 C s
45 2.647346 2 C py 140 -2.057447 9 H s
Vector 44 Occ=0.000000D+00 E= 4.766990D-01
MO Center= -8.8D-01, 2.4D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.441088 3 C s 43 9.938663 2 C s
45 -6.935151 2 C py 16 5.253896 1 C py
111 4.997232 6 H s 68 -4.782844 3 C s
74 -4.480840 3 C py 44 4.283629 2 C px
131 -4.084002 8 H s 10 -3.783452 1 C s
Vector 45 Occ=0.000000D+00 E= 5.054768D-01
MO Center= -5.6D-01, 3.3D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.004800 3 C s 43 2.874002 2 C s
13 1.919027 1 C pz 90 1.254537 4 H s
10 -1.211168 1 C s 91 -1.086300 4 H s
17 -1.054759 1 C pz 100 -1.040412 5 H s
42 -0.951783 2 C pz 46 0.917878 2 C pz
Vector 46 Occ=0.000000D+00 E= 5.098730D-01
MO Center= 2.2D-01, -1.2D-01, 9.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.636079 1 C s 43 -13.138555 2 C s
72 10.839585 3 C s 39 -5.573372 2 C s
14 5.291347 1 C s 6 -4.281580 1 C s
130 -2.820141 8 H s 27 -2.349679 1 C dyy
120 2.350127 7 H s 29 -2.226922 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.282027D-01
MO Center= 5.5D-01, -1.6D-01, 9.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.956703 1 C pz 72 0.913150 3 C s
43 -0.793245 2 C s 17 -0.720277 1 C pz
101 0.715148 5 H s 45 0.665630 2 C py
91 -0.606043 4 H s 84 -0.596584 3 C dxz
100 -0.584700 5 H s 46 0.544720 2 C pz
Vector 48 Occ=0.000000D+00 E= 5.388844D-01
MO Center= 2.5D-01, -5.9D-01, 6.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.015184 3 C s 68 -11.360191 3 C s
39 9.000946 2 C s 43 -8.097193 2 C s
10 -4.688359 1 C s 64 3.597772 3 C s
44 -3.499513 2 C px 35 -3.037296 2 C s
14 -2.990490 1 C s 121 2.648092 7 H s
Vector 49 Occ=0.000000D+00 E= 5.529010D-01
MO Center= 6.5D-01, -1.2D-02, 7.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.903580 2 C s 72 -12.666772 3 C s
10 7.041526 1 C s 68 -6.335464 3 C s
14 -4.037733 1 C s 39 -3.655823 2 C s
45 -3.657214 2 C py 140 3.665181 9 H s
74 -2.709120 3 C py 6 -2.339289 1 C s
Vector 50 Occ=0.000000D+00 E= 5.600161D-01
MO Center= -1.6D-02, -1.7D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.226560 1 C pz 101 2.151017 5 H s
100 -2.032890 5 H s 91 -1.711991 4 H s
90 1.435379 4 H s 71 1.330662 3 C pz
39 1.100961 2 C s 14 1.061562 1 C s
17 -0.912997 1 C pz 43 -0.861425 2 C s
Vector 51 Occ=0.000000D+00 E= 5.627399D-01
MO Center= -6.9D-01, 6.3D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.988002 1 C s 44 8.145311 2 C px
72 -7.769037 3 C s 10 5.677012 1 C s
39 4.311697 2 C s 43 -4.206007 2 C s
68 4.226284 3 C s 15 4.066258 1 C px
74 -3.348898 3 C py 90 -2.789306 4 H s
Vector 52 Occ=0.000000D+00 E= 5.866076D-01
MO Center= -5.6D-01, -5.8D-01, -5.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.773603 2 C s 72 -15.266186 3 C s
10 -10.548644 1 C s 45 -5.652453 2 C py
14 -5.398035 1 C s 68 4.883358 3 C s
110 4.511247 6 H s 39 -3.465576 2 C s
6 2.899078 1 C s 131 2.464993 8 H s
Vector 53 Occ=0.000000D+00 E= 6.004385D-01
MO Center= -4.2D-02, 1.9D-01, 3.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.169981 5 H s 91 -2.144398 4 H s
13 2.086709 1 C pz 43 -1.385124 2 C s
71 -1.364264 3 C pz 42 1.321815 2 C pz
46 -1.201668 2 C pz 17 -1.168357 1 C pz
90 1.172780 4 H s 75 1.077025 3 C pz
Vector 54 Occ=0.000000D+00 E= 6.079072D-01
MO Center= -2.3D-01, 1.7D-01, -7.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.268610 2 C s 72 -20.010819 3 C s
39 -15.763633 2 C s 10 10.698409 1 C s
45 -6.274605 2 C py 68 4.046189 3 C s
35 3.900660 2 C s 14 -3.865876 1 C s
11 3.432489 1 C px 15 -3.404557 1 C px
Vector 55 Occ=0.000000D+00 E= 6.408267D-01
MO Center= 4.5D-01, 6.7D-02, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.832288 1 C pz 100 -1.301768 5 H s
42 -1.067799 2 C pz 90 0.893969 4 H s
43 0.852511 2 C s 72 -0.711648 3 C s
10 0.610828 1 C s 46 0.555908 2 C pz
39 -0.514526 2 C s 71 0.466998 3 C pz
Vector 56 Occ=0.000000D+00 E= 6.752420D-01
MO Center= 5.0D-01, -9.9D-02, 8.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.100837 1 C s 43 -2.105316 2 C s
44 1.336728 2 C px 13 1.291058 1 C pz
42 -1.261163 2 C pz 73 -1.228301 3 C px
72 1.116325 3 C s 45 1.104958 2 C py
120 -0.933615 7 H s 130 -0.922614 8 H s
Vector 57 Occ=0.000000D+00 E= 6.881128D-01
MO Center= 8.1D-01, -2.5D-01, 8.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.508063 1 C s 43 -16.263731 2 C s
44 11.158551 2 C px 73 -9.016213 3 C px
45 8.751057 2 C py 72 8.196896 3 C s
120 -6.388750 7 H s 121 -5.898276 7 H s
130 -5.740298 8 H s 131 -4.537007 8 H s
Vector 58 Occ=0.000000D+00 E= 7.046648D-01
MO Center= -8.6D-01, 2.5D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.081518 1 C s 10 -10.091660 1 C s
72 -8.663722 3 C s 43 -7.847622 2 C s
44 5.138356 2 C px 15 4.579477 1 C px
40 -4.571181 2 C px 11 -4.037107 1 C px
45 -4.021286 2 C py 39 3.703980 2 C s
Vector 59 Occ=0.000000D+00 E= 7.245475D-01
MO Center= 7.2D-01, -2.0D-01, 8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.738588 3 C s 43 22.698751 2 C s
39 -15.717234 2 C s 68 15.572376 3 C s
45 -7.613008 2 C py 74 -6.858279 3 C py
41 6.767755 2 C py 70 6.611027 3 C py
44 5.844649 2 C px 40 -5.275566 2 C px
Vector 60 Occ=0.000000D+00 E= 7.814279D-01
MO Center= -2.0D-01, 3.7D-01, -6.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.525576 1 C s 72 -4.436627 3 C s
41 3.873413 2 C py 43 -3.640701 2 C s
45 -2.951474 2 C py 68 2.860640 3 C s
119 -2.291609 7 H s 12 -2.129742 1 C py
39 2.113367 2 C s 44 1.893040 2 C px
Vector 61 Occ=0.000000D+00 E= 8.003832D-01
MO Center= 2.9D-01, -2.4D-01, 1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.527310 2 C s 10 -5.023266 1 C s
69 4.169901 3 C px 72 4.137984 3 C s
40 -3.830966 2 C px 43 -3.809904 2 C s
68 -3.767569 3 C s 41 -3.541890 2 C py
73 -2.874346 3 C px 45 2.410660 2 C py
Vector 62 Occ=0.000000D+00 E= 8.581846D-01
MO Center= -1.4D+00, 3.7D-01, -1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.697975 6 H pz 96 0.666163 4 H py
106 -0.662526 5 H py 14 0.479195 1 C s
42 0.418583 2 C pz 69 -0.411190 3 C px
86 -0.376867 3 C dyz 40 0.368429 2 C px
10 0.366462 1 C s 41 0.368181 2 C py
Vector 63 Occ=0.000000D+00 E= 9.144308D-01
MO Center= 1.0D+00, -9.6D-01, 1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.115705 1 C s 69 3.773593 3 C px
40 -3.695762 2 C px 43 -3.405614 2 C s
44 2.907828 2 C px 70 2.229212 3 C py
39 1.963792 2 C s 72 -1.906479 3 C s
139 -1.827659 9 H s 11 -1.535453 1 C px
Vector 64 Occ=0.000000D+00 E= 9.324209D-01
MO Center= 1.2D-01, 1.0D-01, 4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.167064 1 C s 42 -1.149545 2 C pz
71 1.090238 3 C pz 39 -1.043756 2 C s
86 0.902373 3 C dyz 72 0.829505 3 C s
147 -0.829609 9 H pz 40 0.705814 2 C px
57 0.628724 2 C dyz 13 0.581588 1 C pz
Vector 65 Occ=0.000000D+00 E= 9.413215D-01
MO Center= 3.0D-01, -4.4D-02, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.825789 1 C s 72 6.214077 3 C s
40 5.779947 2 C px 39 -5.599174 2 C s
11 3.202984 1 C px 45 3.131483 2 C py
14 -1.963351 1 C s 120 -1.840735 7 H s
69 -1.592391 3 C px 43 -1.417881 2 C s
Vector 66 Occ=0.000000D+00 E= 1.006017D+00
MO Center= 2.3D-01, -2.7D-01, 5.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.422820 1 C dyz 89 1.013773 4 H s
99 -0.927237 5 H s 137 -0.865165 8 H pz
71 0.812310 3 C pz 26 -0.795685 1 C dxz
86 -0.761792 3 C dyz 13 0.745515 1 C pz
147 -0.701948 9 H pz 57 0.656767 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.012754D+00
MO Center= 4.8D-01, 7.8D-02, 4.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.710882 2 C pz 71 -1.282322 3 C pz
127 -1.171180 7 H pz 137 0.896456 8 H pz
13 -0.816323 1 C pz 39 -0.771951 2 C s
10 0.749603 1 C s 84 0.584911 3 C dxz
26 -0.555885 1 C dxz 90 -0.438541 4 H s
Vector 68 Occ=0.000000D+00 E= 1.055100D+00
MO Center= -4.5D-02, -4.9D-03, -1.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.935751 2 C s 10 -7.962352 1 C s
41 -4.499674 2 C py 35 -3.711632 2 C s
43 -2.853699 2 C s 6 2.678289 1 C s
68 -2.624748 3 C s 58 -2.377824 2 C dzz
72 2.368307 3 C s 27 2.198383 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.096226D+00
MO Center= -7.7D-01, 3.5D-02, -8.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.234524 2 C s 72 -6.435831 3 C s
14 -4.482213 1 C s 45 -3.853944 2 C py
39 -3.811926 2 C s 12 -3.541556 1 C py
16 2.468770 1 C py 68 -2.462978 3 C s
41 2.298335 2 C py 111 2.284533 6 H s
Vector 70 Occ=0.000000D+00 E= 1.106601D+00
MO Center= -2.2D-01, -1.6D-01, -1.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.571267 1 C pz 89 1.777826 4 H s
99 -1.727422 5 H s 28 1.565598 1 C dyz
86 1.469623 3 C dyz 42 -1.411003 2 C pz
84 -1.363232 3 C dxz 17 -1.065219 1 C pz
26 -0.915749 1 C dxz 101 0.689735 5 H s
Vector 71 Occ=0.000000D+00 E= 1.135492D+00
MO Center= 2.7D-02, -2.3D-01, 1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.272910 1 C s 43 -5.571991 2 C s
68 4.206194 3 C s 40 -3.783969 2 C px
70 3.655355 3 C py 44 2.811537 2 C px
41 2.728008 2 C py 35 -2.333547 2 C s
12 -2.124130 1 C py 10 -2.071001 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161616D+00
MO Center= -3.5D-01, -6.4D-02, -8.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.812038 1 C pz 84 1.467309 3 C dxz
26 1.221102 1 C dxz 55 1.021757 2 C dxz
100 -0.916405 5 H s 90 0.901753 4 H s
42 -0.885410 2 C pz 147 -0.768017 9 H pz
101 0.759951 5 H s 117 -0.754702 6 H pz
Vector 73 Occ=0.000000D+00 E= 1.174706D+00
MO Center= -8.8D-01, 2.3D-01, -9.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.162590 2 C s 72 -5.370881 3 C s
10 -4.908585 1 C s 11 -3.972562 1 C px
35 2.831659 2 C s 56 2.456158 2 C dyy
64 -2.344254 3 C s 14 -2.271536 1 C s
41 -2.104336 2 C py 53 1.822314 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.194873D+00
MO Center= -2.8D-01, 1.3D-01, 3.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.548962 1 C s 68 4.261438 3 C s
12 -2.772135 1 C py 39 -2.748357 2 C s
64 -2.189047 3 C s 45 2.127934 2 C py
82 -2.000771 3 C dxx 120 -1.855016 7 H s
14 1.705612 1 C s 72 1.700010 3 C s
Vector 75 Occ=0.000000D+00 E= 1.242186D+00
MO Center= -1.1D-01, 8.6D-02, 2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.497587 3 C s 64 -2.423377 3 C s
39 -2.346713 2 C s 86 -1.781548 3 C dyz
69 -1.771390 3 C px 85 -1.719654 3 C dyy
82 -1.574306 3 C dxx 41 1.495399 2 C py
87 -1.421468 3 C dzz 13 1.399978 1 C pz
Vector 76 Occ=0.000000D+00 E= 1.251887D+00
MO Center= 1.5D-01, 4.4D-02, -5.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.885194 3 C s 64 -3.569370 3 C s
39 -3.307251 2 C s 69 -2.681611 3 C px
87 -2.403544 3 C dzz 85 -2.379441 3 C dyy
10 -2.272098 1 C s 82 -2.248316 3 C dxx
41 2.211225 2 C py 29 1.810955 1 C dzz
Vector 77 Occ=0.000000D+00 E= 1.297737D+00
MO Center= 3.3D-01, -1.1D-01, 4.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.838577 3 C s 72 -7.289361 3 C s
10 -6.101189 1 C s 43 5.815951 2 C s
39 -5.226008 2 C s 11 -3.304280 1 C px
40 -3.291700 2 C px 70 3.121369 3 C py
41 2.482921 2 C py 35 2.247766 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302394D+00
MO Center= -3.8D-01, 7.6D-01, -8.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.315114 1 C s 40 7.451546 2 C px
72 6.957985 3 C s 68 -6.669004 3 C s
43 -4.860136 2 C s 70 -2.286173 3 C py
11 2.266522 1 C px 41 -2.250501 2 C py
44 -2.022139 2 C px 45 1.928341 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386587D+00
MO Center= -7.8D-03, 3.6D-02, 2.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.351360 2 C s 43 -17.817155 2 C s
72 13.851465 3 C s 68 -8.529456 3 C s
41 -4.474903 2 C py 35 -4.139568 2 C s
58 -3.699368 2 C dzz 45 3.324076 2 C py
56 -3.023386 2 C dyy 74 2.976111 3 C py
Vector 80 Occ=0.000000D+00 E= 1.390966D+00
MO Center= -5.0D-01, 4.8D-01, -9.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.523702 1 C pz 57 1.903186 2 C dyz
90 1.782319 4 H s 100 -1.703670 5 H s
84 -1.644978 3 C dxz 89 1.594097 4 H s
99 -1.445103 5 H s 9 1.352381 1 C pz
97 1.046572 4 H pz 55 1.000025 2 C dxz
Vector 81 Occ=0.000000D+00 E= 1.412151D+00
MO Center= -4.5D-01, 1.7D-01, -7.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.767269 3 C s 43 -4.773815 2 C s
10 -3.195803 1 C s 109 -2.901317 6 H s
44 -2.869499 2 C px 27 2.731478 1 C dyy
6 2.359342 1 C s 74 2.368723 3 C py
12 -2.292653 1 C py 24 2.118370 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.426491D+00
MO Center= 3.7D-01, 1.0D-01, 4.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.370589 3 C s 72 -4.602214 3 C s
43 4.120390 2 C s 70 3.853342 3 C py
41 3.644295 2 C py 10 -2.600394 1 C s
83 -2.467768 3 C dxy 39 -2.229686 2 C s
129 2.178321 8 H s 40 -1.927380 2 C px
Vector 83 Occ=0.000000D+00 E= 1.442068D+00
MO Center= -8.3D-01, 9.3D-02, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.394763 1 C dyz 99 -2.526145 5 H s
89 2.309713 4 H s 57 -2.285871 2 C dyz
13 1.962603 1 C pz 55 1.509447 2 C dxz
86 -1.367520 3 C dyz 9 1.133354 1 C pz
91 -1.136816 4 H s 10 -1.124523 1 C s
Vector 84 Occ=0.000000D+00 E= 1.450651D+00
MO Center= -4.0D-01, -2.7D-01, -1.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.449824 1 C s 39 -7.183817 2 C s
72 -5.199571 3 C s 43 4.840672 2 C s
29 -4.707413 1 C dzz 6 -4.176383 1 C s
68 3.714035 3 C s 24 -3.489031 1 C dxx
44 2.414601 2 C px 89 2.423994 4 H s
Vector 85 Occ=0.000000D+00 E= 1.478534D+00
MO Center= 5.4D-01, -4.1D-01, 8.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.680553 3 C s 10 9.105050 1 C s
72 -7.313302 3 C s 39 -6.489315 2 C s
85 -4.788610 3 C dyy 64 -4.172054 3 C s
35 3.655416 2 C s 6 -3.559771 1 C s
27 -3.093470 1 C dyy 43 2.988380 2 C s
Vector 86 Occ=0.000000D+00 E= 1.511885D+00
MO Center= 5.9D-01, -1.1D+00, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.174768 1 C s 68 7.254626 3 C s
43 -6.498150 2 C s 44 5.988815 2 C px
130 -3.888149 8 H s 10 3.511508 1 C s
39 -3.462005 2 C s 73 -3.259323 3 C px
45 3.053003 2 C py 121 -2.874777 7 H s
Vector 87 Occ=0.000000D+00 E= 1.523387D+00
MO Center= -2.4D-01, 3.1D-01, -6.5D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.097233 1 C dxz 99 2.789958 5 H s
55 2.550937 2 C dxz 39 -2.537731 2 C s
89 -2.227603 4 H s 43 2.169626 2 C s
13 -1.770724 1 C pz 14 -1.654171 1 C s
84 -1.453600 3 C dxz 28 -1.351507 1 C dyz
Vector 88 Occ=0.000000D+00 E= 1.530044D+00
MO Center= 8.6D-01, 2.9D-01, 4.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.132261 2 C s 39 9.945714 2 C s
14 7.551286 1 C s 72 6.118879 3 C s
45 5.416926 2 C py 73 -4.931383 3 C px
44 4.523888 2 C px 120 -4.393892 7 H s
121 -3.009836 7 H s 140 2.820662 9 H s
Vector 89 Occ=0.000000D+00 E= 1.557839D+00
MO Center= -5.6D-01, -7.5D-02, -5.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.981606 1 C s 43 -8.206027 2 C s
10 7.829781 1 C s 72 3.788497 3 C s
39 2.906350 2 C s 110 -2.898944 6 H s
129 2.580987 8 H s 68 -2.498541 3 C s
139 -2.483743 9 H s 24 -2.196993 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.596964D+00
MO Center= -8.7D-01, 1.6D-01, -9.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.386448 1 C s 72 -7.941759 3 C s
6 6.221402 1 C s 27 4.221211 1 C dyy
10 -3.693039 1 C s 29 3.559141 1 C dzz
89 -3.293604 4 H s 99 -3.132338 5 H s
45 -2.997852 2 C py 11 -2.884312 1 C px
Vector 91 Occ=0.000000D+00 E= 1.725420D+00
MO Center= -2.4D-01, 5.0D-01, -3.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.181970 1 C s 54 5.151076 2 C dxy
43 -5.117606 2 C s 25 4.486269 1 C dxy
10 -4.087764 1 C s 39 4.037328 2 C s
109 -3.513830 6 H s 56 -3.006934 2 C dyy
6 2.983110 1 C s 64 2.787364 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860026D+00
MO Center= 1.8D-01, 3.8D-02, 2.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.637156 7 H s 56 -6.903459 2 C dyy
82 6.421020 3 C dxx 10 -6.312290 1 C s
139 -6.252839 9 H s 54 -5.614527 2 C dxy
72 -3.904338 3 C s 35 -3.725593 2 C s
43 3.739869 2 C s 64 2.588664 3 C s
Vector 93 Occ=0.000000D+00 E= 1.999205D+00
MO Center= 3.9D-01, -2.5D-02, 5.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.622584 3 C s 14 6.564810 1 C s
53 -6.592897 2 C dxx 129 -6.306682 8 H s
6 6.139425 1 C s 10 -5.981791 1 C s
85 5.902034 3 C dyy 43 -5.583222 2 C s
82 5.578704 3 C dxx 35 -4.865390 2 C s
Vector 94 Occ=0.000000D+00 E= 2.573202D+00
MO Center= -9.2D-01, 4.2D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.495368 4 H s 99 -2.316644 5 H s
13 1.553514 1 C pz 17 -1.069404 1 C pz
88 -1.002753 4 H s 98 0.956706 5 H s
43 -0.910343 2 C s 101 0.825011 5 H s
72 0.799506 3 C s 91 -0.794110 4 H s
Vector 95 Occ=0.000000D+00 E= 2.684172D+00
MO Center= -1.0D+00, -1.7D-01, -9.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.699503 2 C s 109 3.740429 6 H s
68 -3.602319 3 C s 10 -3.000235 1 C s
139 -2.850681 9 H s 12 2.397977 1 C py
82 2.376888 3 C dxx 35 -2.102280 2 C s
41 -2.074802 2 C py 64 2.054967 3 C s
Vector 96 Occ=0.000000D+00 E= 2.742170D+00
MO Center= 5.4D-01, 6.1D-02, 5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.252621 7 H s 129 -3.365890 8 H s
39 3.124993 2 C s 35 -2.842706 2 C s
56 -2.684200 2 C dyy 68 -2.303152 3 C s
72 2.171290 3 C s 64 2.113858 3 C s
41 -2.054851 2 C py 6 1.928615 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761589D+00
MO Center= 3.1D-01, 9.5D-02, 1.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.586835 4 H s 99 -1.288193 5 H s
38 1.108400 2 C pz 67 0.961150 3 C pz
13 0.901674 1 C pz 34 -0.905574 2 C pz
26 -0.803440 1 C dxz 63 -0.777263 3 C pz
42 -0.666776 2 C pz 9 0.648994 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.810919D+00
MO Center= 4.7D-01, -2.6D-01, 8.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.398572 3 C s 139 3.502110 9 H s
14 -3.365182 1 C s 129 3.277842 8 H s
43 -2.735326 2 C s 68 -2.452953 3 C s
99 -2.211732 5 H s 45 2.174931 2 C py
89 -2.078441 4 H s 41 -1.862550 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898345D+00
MO Center= 7.2D-01, -3.3D-01, 9.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.283552 2 C pz 67 -1.258859 3 C pz
63 0.892807 3 C pz 34 -0.859662 2 C pz
86 -0.737287 3 C dyz 84 0.561846 3 C dxz
57 -0.546715 2 C dyz 26 -0.521455 1 C dxz
80 0.399066 3 C dyz 71 0.359406 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.940797D+00
MO Center= 6.4D-01, -4.0D-01, 9.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.958586 9 H s 69 -2.938647 3 C px
6 -2.688169 1 C s 109 2.578348 6 H s
39 -2.406601 2 C s 53 2.115520 2 C dxx
35 1.998305 2 C s 64 -1.912660 3 C s
119 -1.874126 7 H s 40 1.829780 2 C px
Vector 101 Occ=0.000000D+00 E= 3.050666D+00
MO Center= -3.0D-01, 8.0D-02, -2.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.114956 1 C s 43 -4.740426 2 C s
129 3.863096 8 H s 64 -3.753328 3 C s
6 -3.341726 1 C s 89 3.314808 4 H s
99 3.325341 5 H s 85 -2.990447 3 C dyy
109 2.781169 6 H s 82 -2.564183 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113838D+00
MO Center= -2.7D-01, 2.4D-01, -5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.940555 4 H s 99 -1.611487 5 H s
13 1.407259 1 C pz 28 0.885314 1 C dyz
78 -0.818688 3 C dxz 51 -0.797413 2 C dyz
9 0.715989 1 C pz 22 -0.630060 1 C dyz
57 0.569691 2 C dyz 26 -0.556047 1 C dxz
Vector 103 Occ=0.000000D+00 E= 3.154165D+00
MO Center= -1.9D-01, 4.0D-03, -3.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.969243 1 C s 99 -2.080301 5 H s
119 -1.778310 7 H s 53 1.435613 2 C dxx
35 1.423244 2 C s 40 1.417232 2 C px
12 1.215718 1 C py 39 -1.203716 2 C s
89 -1.189158 4 H s 139 1.113270 9 H s
Vector 104 Occ=0.000000D+00 E= 3.158673D+00
MO Center= 5.9D-01, -4.0D-01, 9.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.213525 1 C s 80 1.215247 3 C dyz
89 -1.143139 4 H s 26 0.998717 1 C dxz
49 0.803040 2 C dxz 119 -0.696195 7 H s
13 -0.669093 1 C pz 86 -0.646575 3 C dyz
40 0.634589 2 C px 78 0.583308 3 C dxz
Vector 105 Occ=0.000000D+00 E= 3.172952D+00
MO Center= 3.9D-01, -2.4D-01, 5.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.310086 3 C s 43 2.125044 2 C s
68 -2.119700 3 C s 82 1.915341 3 C dxx
139 -1.873069 9 H s 54 1.599395 2 C dxy
72 -1.417495 3 C s 39 -1.392243 2 C s
83 1.219596 3 C dxy 87 1.095064 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.213559D+00
MO Center= -4.0D-02, 1.4D-01, 2.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.111142 1 C s 40 3.213280 2 C px
119 -2.412601 7 H s 41 2.019437 2 C py
109 -1.883957 6 H s 70 -1.626687 3 C py
69 -1.535576 3 C px 14 -1.454711 1 C s
11 1.335915 1 C px 85 -1.177055 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.219869D+00
MO Center= -3.5D-01, 1.2D-01, -7.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.071920 1 C dxz 28 1.048384 1 C dyz
10 1.022978 1 C s 40 0.894412 2 C px
99 -0.896602 5 H s 78 0.856844 3 C dxz
20 0.851203 1 C dxz 57 -0.760773 2 C dyz
89 0.761493 4 H s 109 -0.665311 6 H s
Vector 108 Occ=0.000000D+00 E= 3.241483D+00
MO Center= -1.9D-01, -7.4D-02, -8.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.631218 3 C s 43 -2.838279 2 C s
41 2.156851 2 C py 25 -1.951965 1 C dxy
72 1.839199 3 C s 69 -1.796771 3 C px
14 1.767644 1 C s 109 1.511892 6 H s
83 -1.487338 3 C dxy 39 -1.467013 2 C s
Vector 109 Occ=0.000000D+00 E= 3.391541D+00
MO Center= 4.2D-01, -2.2D-01, 6.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.937954 1 C s 40 4.876237 2 C px
72 4.509708 3 C s 39 -3.049724 2 C s
11 2.685868 1 C px 43 -2.640480 2 C s
45 2.333111 2 C py 68 -2.168349 3 C s
70 -1.763390 3 C py 119 -1.763424 7 H s
Vector 110 Occ=0.000000D+00 E= 3.415204D+00
MO Center= -1.7D-01, 2.6D-01, -3.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.562964 1 C s 72 1.371621 3 C s
26 1.063307 1 C dxz 57 -1.048722 2 C dyz
9 -1.029285 1 C pz 43 -1.020925 2 C s
49 0.990871 2 C dxz 40 0.945511 2 C px
28 0.760789 1 C dyz 55 -0.756982 2 C dxz
Vector 111 Occ=0.000000D+00 E= 3.443788D+00
MO Center= 6.3D-02, 1.2D-01, 8.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.116415 3 C s 68 -4.017872 3 C s
43 -3.731309 2 C s 44 -2.640663 2 C px
89 2.588502 4 H s 41 -2.367440 2 C py
99 2.373468 5 H s 6 -2.295697 1 C s
39 2.142526 2 C s 74 1.963923 3 C py
Vector 112 Occ=0.000000D+00 E= 3.482559D+00
MO Center= 1.2D-01, -2.4D-01, 2.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.028828 9 H s 65 -1.849060 3 C px
64 -1.839679 3 C s 82 -1.763187 3 C dxx
145 -1.630360 9 H px 25 1.534123 1 C dxy
14 -1.326551 1 C s 41 -1.316652 2 C py
39 1.285381 2 C s 72 0.986358 3 C s
Vector 113 Occ=0.000000D+00 E= 3.528110D+00
MO Center= -3.2D-01, 2.1D-01, -5.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.630126 1 C dxz 55 1.507077 2 C dxz
13 1.403545 1 C pz 28 1.398876 1 C dyz
42 -1.069802 2 C pz 20 -0.990985 1 C dxz
22 -0.925174 1 C dyz 89 0.894658 4 H s
49 -0.777742 2 C dxz 129 -0.763973 8 H s
Vector 114 Occ=0.000000D+00 E= 3.539214D+00
MO Center= -1.9D-01, 3.7D-02, 6.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.364724 6 H s 129 -3.305236 8 H s
64 3.114515 3 C s 85 2.272622 3 C dyy
139 -2.040487 9 H s 8 1.981305 1 C py
68 -1.875187 3 C s 12 1.745148 1 C py
82 1.717082 3 C dxx 6 -1.667418 1 C s
Vector 115 Occ=0.000000D+00 E= 3.586644D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.448526 5 H s 9 3.331234 1 C pz
89 3.231207 4 H s 28 2.827768 1 C dyz
13 2.513900 1 C pz 5 -1.301124 1 C pz
26 -1.232429 1 C dxz 97 1.120043 4 H pz
107 1.032116 5 H pz 105 -0.896076 5 H px
Vector 116 Occ=0.000000D+00 E= 3.604508D+00
MO Center= 1.1D-01, -2.2D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.125066 2 C s 43 -2.757956 2 C s
119 -2.314690 7 H s 53 2.151925 2 C dxx
11 -1.961963 1 C px 66 -1.894120 3 C py
35 1.837275 2 C s 14 1.610290 1 C s
109 -1.548737 6 H s 70 -1.508101 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667563D+00
MO Center= -1.2D-01, -1.0D-02, 1.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.656182 2 C s 43 -4.489403 2 C s
64 -4.284733 3 C s 129 4.128403 8 H s
85 -3.526016 3 C dyy 53 3.026836 2 C dxx
139 2.964217 9 H s 82 -2.894306 3 C dxx
14 2.706485 1 C s 109 2.570537 6 H s
Vector 118 Occ=0.000000D+00 E= 3.674780D+00
MO Center= 4.2D-01, -8.2D-02, 4.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.267152 2 C s 57 1.173755 2 C dyz
55 -1.104384 2 C dxz 43 -1.072811 2 C s
86 1.077708 3 C dyz 51 -1.059696 2 C dyz
49 1.022195 2 C dxz 80 -0.888919 3 C dyz
64 -0.857227 3 C s 71 0.827183 3 C pz
Vector 119 Occ=0.000000D+00 E= 3.748122D+00
MO Center= 1.6D-01, 8.1D-02, 5.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.846171 2 C dxy 83 -3.307504 3 C dxy
72 -2.763226 3 C s 14 2.431797 1 C s
37 2.365870 2 C py 119 -2.274635 7 H s
66 2.133477 3 C py 129 1.957220 8 H s
25 1.860161 1 C dxy 68 1.750886 3 C s
Vector 120 Occ=0.000000D+00 E= 3.798276D+00
MO Center= -1.3D+00, 3.3D-01, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.003250 1 C s 139 0.891697 9 H s
44 0.883681 2 C px 83 -0.800374 3 C dxy
129 0.777543 8 H s 68 0.681641 3 C s
114 0.653862 6 H pz 6 -0.644231 1 C s
40 -0.639759 2 C px 41 0.639814 2 C py
Vector 121 Occ=0.000000D+00 E= 3.812712D+00
MO Center= -7.9D-02, -1.2D-01, 4.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.547578 8 H s 139 2.334087 9 H s
14 2.157074 1 C s 44 2.140125 2 C px
6 -2.037044 1 C s 40 -2.039729 2 C px
83 -1.961532 3 C dxy 29 -1.932131 1 C dzz
56 -1.878323 2 C dyy 65 -1.523597 3 C px
Vector 122 Occ=0.000000D+00 E= 3.828514D+00
MO Center= 3.7D-01, -2.6D-01, 5.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.631279 7 H s 139 -4.381840 9 H s
82 4.044903 3 C dxx 54 -3.448730 2 C dxy
56 -3.341023 2 C dyy 65 2.227789 3 C px
37 -1.847917 2 C py 35 -1.823735 2 C s
68 -1.752515 3 C s 145 1.519974 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935209D+00
MO Center= 7.9D-01, 5.2D-02, 9.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.706773 7 H pz 55 0.656588 2 C dxz
144 0.657663 9 H pz 127 -0.569875 7 H pz
134 0.514071 8 H pz 49 -0.502665 2 C dxz
86 -0.471901 3 C dyz 147 -0.458559 9 H pz
137 -0.454927 8 H pz 80 0.371008 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.945286D+00
MO Center= -9.2D-01, 1.8D-01, -6.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.900760 1 C dxz 9 -0.695533 1 C pz
92 -0.654918 4 H px 102 0.625295 5 H px
99 0.595471 5 H s 134 0.593464 8 H pz
20 -0.573035 1 C dxz 107 -0.527961 5 H pz
95 0.479978 4 H px 137 -0.474888 8 H pz
Vector 125 Occ=0.000000D+00 E= 3.994379D+00
MO Center= 1.2D+00, -5.1D-01, 8.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.534221 2 C s 14 -0.902157 1 C s
84 -0.822806 3 C dxz 10 -0.759332 1 C s
72 -0.750972 3 C s 78 0.734380 3 C dxz
144 -0.732164 9 H pz 56 0.708824 2 C dyy
147 0.659911 9 H pz 53 -0.584946 2 C dxx
Vector 126 Occ=0.000000D+00 E= 3.996393D+00
MO Center= 8.9D-01, -4.8D-01, 1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.218627 2 C s 14 -1.608979 1 C s
10 -1.029365 1 C s 72 -0.867165 3 C s
56 0.788681 2 C dyy 53 -0.758422 2 C dxx
12 0.699893 1 C py 143 -0.671942 9 H py
110 0.635786 6 H s 129 -0.615815 8 H s
Vector 127 Occ=0.000000D+00 E= 4.009609D+00
MO Center= -6.0D-01, 3.4D-01, -9.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.114917 3 C s 43 -2.718744 2 C s
45 2.098289 2 C py 68 -1.935396 3 C s
40 1.658168 2 C px 10 1.626627 1 C s
39 1.621619 2 C s 54 -1.586263 2 C dxy
73 -1.274524 3 C px 56 -1.173431 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.018592D+00
MO Center= 3.5D-01, -6.4D-02, 2.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.882985 3 C s 57 0.811808 2 C dyz
134 -0.741573 8 H pz 124 0.722271 7 H pz
43 0.684609 2 C s 127 -0.659262 7 H pz
51 -0.649368 2 C dyz 137 0.619415 8 H pz
86 0.551241 3 C dyz 28 -0.537471 1 C dyz
Vector 129 Occ=0.000000D+00 E= 4.055981D+00
MO Center= -4.8D-01, 1.8D-01, -6.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.303833 1 C s 39 -3.105779 2 C s
72 -3.016403 3 C s 68 1.521187 3 C s
129 -1.512859 8 H s 36 -1.304739 2 C px
109 -1.274962 6 H s 119 1.272341 7 H s
44 1.226050 2 C px 7 -1.173490 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114792D+00
MO Center= -1.3D+00, 4.0D-02, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.955421 1 C dyz 114 0.929978 6 H pz
13 0.917137 1 C pz 117 -0.908890 6 H pz
22 0.628269 1 C dyz 9 -0.582550 1 C pz
20 0.554849 1 C dxz 26 -0.525416 1 C dxz
93 0.448642 4 H py 42 -0.421485 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.131124D+00
MO Center= -1.3D+00, 7.6D-01, -1.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.356565 2 C s 12 1.193206 1 C py
119 1.095099 7 H s 72 -1.024921 3 C s
10 -1.008740 1 C s 54 -0.952795 2 C dxy
27 0.914555 1 C dyy 41 -0.828025 2 C py
106 -0.716462 5 H py 56 -0.710417 2 C dyy
Vector 132 Occ=0.000000D+00 E= 4.152900D+00
MO Center= -3.6D-01, -9.7D-02, -4.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.462293 2 C s 119 3.382504 7 H s
43 -3.179361 2 C s 10 -2.928078 1 C s
56 -2.872334 2 C dyy 14 2.812183 1 C s
35 -2.454957 2 C s 82 1.978003 3 C dxx
54 -1.846159 2 C dxy 64 1.845482 3 C s
Vector 133 Occ=0.000000D+00 E= 4.201740D+00
MO Center= 5.7D-01, -5.2D-01, 8.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.771212 3 C s 39 -3.452236 2 C s
72 -3.198415 3 C s 43 2.992497 2 C s
64 -1.969173 3 C s 70 1.855711 3 C py
10 -1.665486 1 C s 40 -1.599911 2 C px
35 1.582106 2 C s 56 1.564927 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.270503D+00
MO Center= -3.7D-01, 6.7D-01, -6.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.641464 3 C s 39 -3.163814 2 C s
41 2.365912 2 C py 14 1.991361 1 C s
53 1.860366 2 C dxx 72 -1.864024 3 C s
85 -1.576901 3 C dyy 54 -1.283798 2 C dxy
10 1.234161 1 C s 129 1.200628 8 H s
Vector 135 Occ=0.000000D+00 E= 4.443092D+00
MO Center= 1.7D-03, 5.4D-02, 3.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.656786 1 C s 39 3.210502 2 C s
139 2.757041 9 H s 43 -2.540439 2 C s
68 -2.311823 3 C s 119 -2.173741 7 H s
82 -2.093801 3 C dxx 129 1.799013 8 H s
54 1.343035 2 C dxy 64 -1.311367 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642867D+00
MO Center= 7.4D-01, -3.4D-01, 9.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.346701 1 C s 43 -3.769615 2 C s
129 -2.444014 8 H s 85 2.018412 3 C dyy
53 -2.003908 2 C dxx 44 1.927874 2 C px
68 1.932072 3 C s 35 -1.910469 2 C s
139 -1.869858 9 H s 6 1.711386 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913465D+00
MO Center= 5.8D-02, 3.6D-01, -2.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.240647 1 C s 53 -2.173175 2 C dxx
10 -1.913441 1 C s 139 -1.909561 9 H s
24 1.740463 1 C dxx 7 1.666947 1 C px
36 1.531626 2 C px 82 1.429237 3 C dxx
64 1.413232 3 C s 29 1.374631 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.050045D+00
MO Center= -1.4D+00, 7.1D-01, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.415249 1 C pz 22 1.213593 1 C dyz
20 -0.935668 1 C dxz 99 -0.872647 5 H s
89 0.863123 4 H s 94 0.761055 4 H pz
104 0.678815 5 H pz 90 -0.546917 4 H s
100 0.542530 5 H s 55 0.471828 2 C dxz
Vector 139 Occ=0.000000D+00 E= 5.064152D+00
MO Center= 3.7D-01, -7.4D-01, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.846400 2 C px 14 1.805303 1 C s
73 -1.248235 3 C px 66 1.186929 3 C py
130 -1.122680 8 H s 74 -1.013118 3 C py
140 0.945147 9 H s 77 -0.824209 3 C dxy
133 0.787612 8 H py 121 -0.779244 7 H s
Vector 140 Occ=0.000000D+00 E= 5.183501D+00
MO Center= 4.0D-01, -8.3D-02, 4.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.012682 2 C s 54 -2.738728 2 C dxy
37 -2.628670 2 C py 66 -2.387468 3 C py
72 -2.331827 3 C s 119 2.088521 7 H s
83 1.834204 3 C dxy 139 -1.570628 9 H s
39 -1.557361 2 C s 65 1.543593 3 C px
Vector 141 Occ=0.000000D+00 E= 5.224253D+00
MO Center= -3.9D-01, -4.0D-02, -4.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.602827 2 C dyy 119 -2.351414 7 H s
54 2.088005 2 C dxy 82 -2.074024 3 C dxx
72 1.648164 3 C s 35 1.611638 2 C s
43 -1.529610 2 C s 8 1.434631 1 C py
45 1.388018 2 C py 64 -1.363168 3 C s
Vector 142 Occ=0.000000D+00 E= 8.655323D+00
MO Center= 7.0D-01, -2.1D-01, 8.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.379127 2 C s 64 -5.379469 3 C s
39 -4.748257 2 C s 35 -4.430781 2 C s
68 -3.486563 3 C s 14 -2.766450 1 C s
72 -2.415207 3 C s 76 2.295581 3 C dxx
79 2.266468 3 C dyy 81 2.271719 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812817D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.164556 1 C s 6 6.663719 1 C s
21 -3.165484 1 C dyy 23 -3.174892 1 C dzz
18 -3.131169 1 C dxx 27 -2.503783 1 C dyy
24 -2.396043 1 C dxx 29 -2.401517 1 C dzz
43 -2.262176 2 C s 14 1.884646 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948477D+00
MO Center= 6.2D-01, -1.6D-01, 7.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.759141 2 C s 68 -5.898035 3 C s
35 4.403224 2 C s 64 -4.259261 3 C s
43 -3.761065 2 C s 72 3.776620 3 C s
50 -2.316901 2 C dyy 52 -2.307085 2 C dzz
47 -2.273000 2 C dxx 79 2.192384 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465823D+01
MO Center= 6.8D-01, -2.6D-01, 9.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.218223 2 C s 64 -5.101327 3 C s
39 -4.992942 2 C s 68 -4.775760 3 C s
35 -3.392278 2 C s 14 -3.328774 1 C s
60 3.341942 3 C s 31 2.808354 2 C s
72 -2.234595 3 C s 53 2.007763 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532563D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.683135 1 C s 6 5.674078 1 C s
2 -4.380684 1 C s 39 -3.614529 2 C s
27 -2.771653 1 C dyy 23 -2.690572 1 C dzz
21 -2.670643 1 C dyy 18 -2.629114 1 C dxx
24 -2.614825 1 C dxx 29 -2.582940 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561233D+01
MO Center= 5.9D-01, -1.3D-01, 7.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.814017 2 C s 68 -6.677698 3 C s
43 -5.505515 2 C s 72 4.896423 3 C s
35 4.166976 2 C s 64 -3.647688 3 C s
31 -3.353464 2 C s 60 3.011406 3 C s
53 -2.491463 2 C dxx 58 -2.264026 2 C dzz
center of mass
--------------
x = 0.05063601 y = -0.00362973 z = 0.01308765
moments of inertia (a.u.)
------------------
69.510821300092 59.870048648893 -19.029782292969
59.870048648893 165.109874337210 9.113472103498
-19.029782292969 9.113472103498 218.629389380010
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137687 -0.059051 -0.059051 -0.019584
1 0 1 0 0.094243 0.045956 0.045956 0.002332
1 0 0 1 -0.022829 -0.092965 -0.092965 0.163101
2 2 0 0 -14.571864 -58.042657 -58.042657 101.513449
2 1 1 0 0.018630 17.897302 17.897302 -35.775974
2 1 0 1 0.180546 -5.869528 -5.869528 11.919601
2 0 2 0 -14.236201 -28.937221 -28.937221 43.638240
2 0 1 1 -0.099624 2.783197 2.783197 -5.666018
2 0 0 2 -16.397838 -11.711903 -11.711903 7.025968
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219615 0.719445 -0.263641 -0.000165 -0.000271 0.000242
2 C 0.594524 0.664144 0.038913 -0.000429 0.000078 0.000410
3 C 1.986053 -1.409621 0.289555 -0.000048 -0.000520 0.000773
4 H -2.758420 1.714192 -1.991330 -0.000047 0.000064 -0.000068
5 H -3.114082 1.727348 1.301261 0.000027 -0.000051 -0.000011
6 H -3.008652 -1.180037 -0.343366 0.000134 0.000273 -0.000287
7 H 1.536179 2.488736 0.036832 0.000205 0.000315 -0.000496
8 H 1.141568 -3.273999 0.280883 0.000148 0.000166 -0.000320
9 H 4.018049 -1.317716 0.489859 0.000177 -0.000053 -0.000242
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.07 |
----------------------------------------
| WALL | 0.00 | 0.07 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -117.95307234 -2.1D-05 0.00051 0.00015 0.01151 0.02625 13.3
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49805 0.00007
2 Stretch 1 4 1.09282 0.00010
3 Stretch 1 5 1.09283 -0.00005
4 Stretch 1 6 1.08925 -0.00029
5 Stretch 2 3 1.32819 0.00051
6 Stretch 2 7 1.08654 0.00037
7 Stretch 3 8 1.08309 -0.00021
8 Stretch 3 9 1.08159 0.00015
9 Bend 1 2 3 125.30603 0.00001
10 Bend 1 2 7 116.00398 -0.00002
11 Bend 2 1 4 110.98875 -0.00001
12 Bend 2 1 5 111.04539 0.00001
13 Bend 2 1 6 111.54126 0.00001
14 Bend 2 3 8 121.56329 0.00000
15 Bend 2 3 9 121.58853 0.00002
16 Bend 3 2 7 118.68893 0.00001
17 Bend 4 1 5 106.60991 -0.00000
18 Bend 4 1 6 108.18502 -0.00006
19 Bend 5 1 6 108.28211 0.00005
20 Bend 8 3 9 116.84438 -0.00003
21 Torsion 1 2 3 8 0.35072 0.00009
22 Torsion 1 2 3 9 179.61918 -0.00018
23 Torsion 3 2 1 4 -123.37664 0.00002
24 Torsion 3 2 1 5 118.22075 0.00002
25 Torsion 3 2 1 6 -2.65927 -0.00006
26 Torsion 4 1 2 7 56.24339 -0.00009
27 Torsion 5 1 2 7 -62.15921 -0.00009
28 Torsion 6 1 2 7 176.96076 -0.00016
29 Torsion 7 2 3 8 -179.25999 0.00021
30 Torsion 7 2 3 9 0.00847 -0.00006
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Time after variat. SCF: 13.7
Time prior to 1st pass: 13.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9529802116 -1.89D+02 1.21D-04 5.37D-04 13.9
d= 0,ls=0.0,diis 2 -117.9530852596 -1.05D-04 2.06D-05 5.23D-06 14.1
d= 0,ls=0.0,diis 3 -117.9530862961 -1.04D-06 8.27D-06 5.00D-06 14.3
d= 0,ls=0.0,diis 4 -117.9530869013 -6.05D-07 2.35D-06 3.18D-07 14.4
Total DFT energy = -117.953086901325
One electron energy = -297.147664799656
Coulomb energy = 126.837215617172
Exchange-Corr. energy = -18.508625168557
Nuclear repulsion energy = 70.865987449716
Numeric. integr. density = 23.999995188978
Total iterative time = 0.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017931D+01
MO Center= 3.1D-01, 3.5D-01, 2.6D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564835 2 C s 31 0.452874 2 C s
39 0.068691 2 C s 43 -0.057859 2 C s
72 0.035892 3 C s 35 0.029841 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016967D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452962 1 C s
10 0.059280 1 C s 6 0.035751 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016319D+01
MO Center= 1.1D+00, -7.5D-01, 1.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564852 3 C s 60 0.452962 3 C s
68 0.057696 3 C s 64 0.036860 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911437D-01
MO Center= 7.9D-02, 6.2D-02, 1.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343812 2 C s 64 0.256259 3 C s
6 0.252830 1 C s 39 0.139913 2 C s
31 -0.128659 2 C s 68 0.098104 3 C s
60 -0.096632 3 C s 2 -0.093518 1 C s
30 -0.086644 2 C s 10 0.079659 1 C s
Vector 5 Occ=2.000000D+00 E=-6.899099D-01
MO Center= -2.6D-01, 1.2D-02, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341878 1 C s 64 -0.307110 3 C s
10 0.148699 1 C s 2 -0.126090 1 C s
68 -0.118497 3 C s 36 -0.112019 2 C px
60 0.110486 3 C s 1 -0.084125 1 C s
89 0.082981 4 H s 99 0.082788 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579237D-01
MO Center= 3.8D-01, -8.1D-02, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300924 2 C s 64 -0.232505 3 C s
119 0.140343 7 H s 39 0.132557 2 C s
6 -0.129905 1 C s 129 -0.116742 8 H s
66 0.115184 3 C py 118 0.114495 7 H s
68 -0.110316 3 C s 31 -0.101684 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717623D-01
MO Center= 4.5D-01, -6.9D-02, 5.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204420 3 C px 139 0.171850 9 H s
37 0.158935 2 C py 61 0.151047 3 C px
8 0.126789 1 C py 138 0.125214 9 H s
119 0.121864 7 H s 33 0.117512 2 C py
69 0.097635 3 C px 7 -0.091936 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268562D-01
MO Center= 2.1D-02, -3.9D-01, 1.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225812 3 C py 129 -0.182026 8 H s
36 0.175771 2 C px 62 0.166061 3 C py
7 -0.159606 1 C px 109 0.133076 6 H s
128 -0.125231 8 H s 32 0.123273 2 C px
37 -0.121096 2 C py 70 0.117670 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170945D-01
MO Center= -1.2D+00, 5.7D-01, -1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276026 1 C pz 99 0.198399 5 H s
5 0.196801 1 C pz 89 -0.192872 4 H s
13 0.165709 1 C pz 98 0.139511 5 H s
88 -0.135364 4 H s 38 0.107591 2 C pz
100 0.090199 5 H s 90 -0.088379 4 H s
Vector 10 Occ=2.000000D+00 E=-3.769643D-01
MO Center= -5.5D-01, 1.1D-01, -7.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226872 1 C py 109 -0.181452 6 H s
4 0.163571 1 C py 65 -0.152625 3 C px
12 0.150235 1 C py 37 -0.133368 2 C py
89 0.127214 4 H s 108 -0.124659 6 H s
99 0.118287 5 H s 139 -0.116936 9 H s
Vector 11 Occ=2.000000D+00 E=-3.502328D-01
MO Center= 3.5D-01, -6.0D-02, 4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178405 1 C px 119 -0.176214 7 H s
36 -0.170919 2 C px 129 -0.146018 8 H s
139 0.138621 9 H s 118 -0.130287 7 H s
37 -0.127012 2 C py 3 0.123434 1 C px
65 0.123509 3 C px 32 -0.117283 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631203D-01
MO Center= 5.3D-01, -1.7D-01, 7.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274816 3 C pz 38 0.252681 2 C pz
71 0.236113 3 C pz 42 0.209923 2 C pz
63 0.183544 3 C pz 34 0.167331 2 C pz
99 -0.096231 5 H s 89 0.093655 4 H s
100 -0.080259 5 H s 9 -0.078509 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.691193D-03
MO Center= -6.1D-01, 5.3D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.167399 1 C s 43 -3.716990 2 C s
72 2.459844 3 C s 44 1.839813 2 C px
121 -1.658456 7 H s 45 1.296182 2 C py
91 -1.035817 4 H s 101 -1.027581 5 H s
131 -1.031839 8 H s 111 -0.979550 6 H s
Vector 14 Occ=0.000000D+00 E= 8.643077D-04
MO Center= 5.7D-01, -3.2D-01, 9.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.864028 2 C pz 75 -0.810406 3 C pz
101 -0.499147 5 H s 42 0.427012 2 C pz
91 0.427792 4 H s 71 -0.357271 3 C pz
38 0.276313 2 C pz 67 -0.225251 3 C pz
34 0.184952 2 C pz 63 -0.152427 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.556574D-02
MO Center= 4.8D-01, 3.1D-01, 3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.072017 1 C s 121 2.227555 7 H s
43 -1.878298 2 C s 141 1.804719 9 H s
111 -1.646213 6 H s 72 -1.591792 3 C s
45 -0.831616 2 C py 73 -0.643858 3 C px
101 -0.644928 5 H s 91 -0.632725 4 H s
Vector 16 Occ=0.000000D+00 E= 1.733794D-02
MO Center= 4.9D-01, -1.1D+00, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.091542 3 C s 43 -4.398003 2 C s
131 -2.549257 8 H s 141 -1.148490 9 H s
91 1.043880 4 H s 101 0.993136 5 H s
121 0.979454 7 H s 73 -0.543855 3 C px
45 0.532732 2 C py 15 0.480889 1 C px
Vector 17 Occ=0.000000D+00 E= 3.505298D-02
MO Center= -1.3D+00, 1.5D+00, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.505356 5 H s 91 3.417921 4 H s
17 1.594179 1 C pz 46 -0.490420 2 C pz
43 0.397424 2 C s 72 -0.367691 3 C s
15 -0.182540 1 C px 45 -0.165484 2 C py
71 0.153111 3 C pz 73 0.108089 3 C px
Vector 18 Occ=0.000000D+00 E= 4.483853D-02
MO Center= 7.3D-01, -8.0D-02, 7.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.686273 9 H s 121 5.355445 7 H s
131 4.315846 8 H s 73 3.809937 3 C px
45 -3.149064 2 C py 44 -2.839397 2 C px
74 2.246165 3 C py 43 -2.111124 2 C s
91 -1.556623 4 H s 101 -1.474364 5 H s
Vector 19 Occ=0.000000D+00 E= 5.575183D-02
MO Center= -9.3D-01, -1.1D+00, -9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.618766 6 H s 131 -4.110472 8 H s
72 -4.053118 3 C s 43 3.530809 2 C s
141 2.197596 9 H s 91 -2.183733 4 H s
16 2.127600 1 C py 101 -2.051270 5 H s
74 -1.858407 3 C py 45 -1.798483 2 C py
Vector 20 Occ=0.000000D+00 E= 7.866371D-02
MO Center= -4.2D-01, 1.4D-01, -9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.285365 2 C s 72 -11.514652 3 C s
14 -7.706838 1 C s 45 -5.103352 2 C py
121 4.536645 7 H s 15 -3.307744 1 C px
16 3.147003 1 C py 73 2.737307 3 C px
44 -2.473979 2 C px 111 2.099161 6 H s
Vector 21 Occ=0.000000D+00 E= 8.755921D-02
MO Center= 6.0D-01, -4.6D-01, 8.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.699047 4 H s 101 -1.634411 5 H s
75 1.087343 3 C pz 43 -0.895846 2 C s
17 0.645988 1 C pz 72 0.634623 3 C s
71 -0.500512 3 C pz 14 0.463476 1 C s
45 0.316784 2 C py 73 -0.315216 3 C px
Vector 22 Occ=0.000000D+00 E= 9.303603D-02
MO Center= -7.8D-01, -1.4D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.854716 1 C pz 46 -2.500445 2 C pz
91 2.135671 4 H s 101 -1.970799 5 H s
90 1.198602 4 H s 100 -1.178987 5 H s
43 -0.979736 2 C s 72 0.791582 3 C s
75 0.617357 3 C pz 15 -0.380819 1 C px
Vector 23 Occ=0.000000D+00 E= 9.835937D-02
MO Center= -3.7D-01, 1.1D+00, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.258716 2 C s 14 -18.034086 1 C s
72 -11.958444 3 C s 45 -6.003540 2 C py
73 5.929813 3 C px 44 -5.687569 2 C px
121 5.374762 7 H s 15 -5.284316 1 C px
141 -4.773717 9 H s 131 3.740228 8 H s
Vector 24 Occ=0.000000D+00 E= 1.114726D-01
MO Center= 6.2D-01, -1.4D-01, 8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.518776 2 C s 14 -11.802366 1 C s
44 -5.707016 2 C px 72 -5.029028 3 C s
73 4.594063 3 C px 74 -2.637818 3 C py
111 2.393864 6 H s 121 2.385317 7 H s
45 -2.087278 2 C py 141 -2.018376 9 H s
Vector 25 Occ=0.000000D+00 E= 1.217998D-01
MO Center= -8.6D-01, 5.4D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.377973 1 C s 72 4.361508 3 C s
43 -3.801562 2 C s 111 -3.569012 6 H s
44 3.466995 2 C px 45 2.706035 2 C py
91 -2.602373 4 H s 101 -2.546700 5 H s
141 -2.265941 9 H s 121 -2.189366 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377551D-01
MO Center= 3.0D-01, 1.1D-01, 4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.815589 1 C s 72 -14.688916 3 C s
44 11.730105 2 C px 15 6.681789 1 C px
74 -6.003642 3 C py 121 -5.234395 7 H s
91 2.566357 4 H s 101 2.552315 5 H s
16 -2.504933 1 C py 131 -2.145397 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383159D-01
MO Center= 2.0D-01, -2.8D-01, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.915515 1 C s 43 -7.043454 2 C s
72 -6.775138 3 C s 44 6.319097 2 C px
74 -5.027895 3 C py 131 -4.836920 8 H s
111 -3.633056 6 H s 121 3.055638 7 H s
15 2.961043 1 C px 141 2.253657 9 H s
Vector 28 Occ=0.000000D+00 E= 1.454495D-01
MO Center= -7.9D-02, 3.4D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.594831 4 H s 101 -4.280339 5 H s
72 3.131255 3 C s 17 2.803997 1 C pz
46 2.190894 2 C pz 75 -1.979752 3 C pz
43 -1.627133 2 C s 131 -1.566560 8 H s
111 0.968879 6 H s 68 -0.804748 3 C s
Vector 29 Occ=0.000000D+00 E= 1.458880D-01
MO Center= 8.1D-01, -1.5D+00, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.763699 3 C s 43 -6.991278 2 C s
131 -6.606349 8 H s 111 4.106205 6 H s
68 -3.199484 3 C s 44 3.098278 2 C px
141 -2.560876 9 H s 74 -2.479855 3 C py
15 2.232034 1 C px 101 1.672108 5 H s
Vector 30 Occ=0.000000D+00 E= 1.598459D-01
MO Center= 7.4D-01, 3.1D-01, 7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.030753 2 C py 72 11.069886 3 C s
73 -9.798887 3 C px 121 -9.617139 7 H s
14 -9.478067 1 C s 141 9.104787 9 H s
131 -5.935770 8 H s 43 4.379092 2 C s
15 -3.431321 1 C px 16 -3.004040 1 C py
Vector 31 Occ=0.000000D+00 E= 1.669887D-01
MO Center= -4.8D-01, 3.1D-02, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.543426 3 C s 43 -38.493824 2 C s
45 17.418300 2 C py 44 -16.585510 2 C px
74 14.685179 3 C py 14 -12.942869 1 C s
111 -10.977407 6 H s 16 -8.489456 1 C py
131 7.679620 8 H s 15 -4.864508 1 C px
Vector 32 Occ=0.000000D+00 E= 1.875945D-01
MO Center= -1.2D+00, 1.0D+00, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.841094 4 H s 101 -2.624093 5 H s
90 -2.419573 4 H s 100 2.225727 5 H s
13 -1.889674 1 C pz 17 1.278413 1 C pz
72 -1.282525 3 C s 43 1.212071 2 C s
46 -1.136321 2 C pz 75 0.972817 3 C pz
Vector 33 Occ=0.000000D+00 E= 1.964960D-01
MO Center= 1.5D-01, -2.6D-01, 7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.773587 3 C s 43 -17.455375 2 C s
14 -7.090302 1 C s 73 -6.743986 3 C px
44 -5.794272 2 C px 45 4.887366 2 C py
141 4.247495 9 H s 131 -3.162789 8 H s
74 2.913820 3 C py 110 -2.442636 6 H s
Vector 34 Occ=0.000000D+00 E= 2.083145D-01
MO Center= 1.5D-01, -2.6D-01, 3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.926333 1 C s 43 -26.807544 2 C s
44 16.742011 2 C px 15 10.263731 1 C px
74 -5.487993 3 C py 131 -4.063746 8 H s
68 3.873966 3 C s 72 -3.812495 3 C s
130 -3.526054 8 H s 45 -1.952166 2 C py
Vector 35 Occ=0.000000D+00 E= 2.247042D-01
MO Center= 3.3D-01, 4.0D-03, 5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.699855 2 C s 72 -58.656126 3 C s
45 -20.916036 2 C py 14 -19.425842 1 C s
74 -11.083320 3 C py 73 6.659276 3 C px
121 6.599045 7 H s 16 6.129637 1 C py
39 -4.442110 2 C s 15 -4.214616 1 C px
Vector 36 Occ=0.000000D+00 E= 2.614117D-01
MO Center= -3.2D-02, 2.5D-01, -7.8D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.443704 1 C s 44 15.327447 2 C px
72 -11.462188 3 C s 74 -7.022472 3 C py
121 -6.780468 7 H s 15 6.395090 1 C px
73 -6.348361 3 C px 131 -5.838775 8 H s
141 5.856748 9 H s 39 4.875814 2 C s
Vector 37 Occ=0.000000D+00 E= 2.913330D-01
MO Center= -1.2D+00, 2.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.323505 1 C s 72 -22.693018 3 C s
45 -8.790541 2 C py 10 7.759539 1 C s
73 6.954532 3 C px 100 -5.326686 5 H s
90 -5.291035 4 H s 39 -5.149451 2 C s
44 4.699156 2 C px 110 -4.424335 6 H s
Vector 38 Occ=0.000000D+00 E= 3.503438D-01
MO Center= 3.3D-01, -1.8D-01, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.304355 2 C s 14 -19.174585 1 C s
72 -16.673514 3 C s 45 -13.769234 2 C py
73 13.303168 3 C px 44 -12.181598 2 C px
121 8.889255 7 H s 141 -7.255931 9 H s
131 6.958121 8 H s 10 -5.604220 1 C s
Vector 39 Occ=0.000000D+00 E= 3.766366D-01
MO Center= 2.8D-01, -2.7D-01, 3.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.037212 3 C s 68 8.633219 3 C s
39 -7.407581 2 C s 14 5.883233 1 C s
44 5.189649 2 C px 74 -4.385748 3 C py
43 4.284400 2 C s 41 3.890611 2 C py
70 3.900643 3 C py 45 -2.980532 2 C py
Vector 40 Occ=0.000000D+00 E= 4.060571D-01
MO Center= 2.9D-01, -1.7D-01, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.363705 2 C s 68 -6.601752 3 C s
14 -5.980346 1 C s 72 -5.471781 3 C s
45 -4.056522 2 C py 44 -2.695763 2 C px
15 -2.484003 1 C px 121 2.244119 7 H s
64 2.223166 3 C s 39 -1.950973 2 C s
Vector 41 Occ=0.000000D+00 E= 4.347952D-01
MO Center= -1.3D+00, 1.1D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.809483 1 C pz 100 -2.213179 5 H s
90 1.892227 4 H s 101 -1.464108 5 H s
43 -1.449815 2 C s 91 1.433098 4 H s
99 1.204815 5 H s 89 -1.076152 4 H s
13 -1.020617 1 C pz 14 1.011312 1 C s
Vector 42 Occ=0.000000D+00 E= 4.383319D-01
MO Center= -9.8D-02, 1.6D-01, 2.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.930394 2 C s 14 -12.727432 1 C s
72 -8.713397 3 C s 10 -5.906077 1 C s
39 -4.931569 2 C s 74 -4.324636 3 C py
141 3.541080 9 H s 131 -3.423634 8 H s
130 -2.874460 8 H s 73 -2.579460 3 C px
Vector 43 Occ=0.000000D+00 E= 4.589844D-01
MO Center= 8.2D-01, 2.5D-01, 8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.303793 1 C s 39 -6.621092 2 C s
121 -3.565456 7 H s 120 -3.469138 7 H s
44 3.046727 2 C px 72 3.026484 3 C s
10 2.780857 1 C s 45 2.720925 2 C py
43 2.418705 2 C s 140 -2.071546 9 H s
Vector 44 Occ=0.000000D+00 E= 4.768834D-01
MO Center= -8.8D-01, 2.3D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.427931 3 C s 43 9.953940 2 C s
45 -6.941244 2 C py 16 5.256601 1 C py
111 5.008816 6 H s 68 -4.791865 3 C s
74 -4.509202 3 C py 44 4.303213 2 C px
131 -4.118753 8 H s 10 -3.801025 1 C s
Vector 45 Occ=0.000000D+00 E= 5.052902D-01
MO Center= -5.8D-01, 3.5D-01, -5.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.953388 1 C pz 100 -1.195614 5 H s
90 1.104483 4 H s 17 -1.059885 1 C pz
91 -0.979868 4 H s 101 0.953677 5 H s
42 -0.939038 2 C pz 46 0.908414 2 C pz
72 -0.679544 3 C s 55 0.592382 2 C dxz
Vector 46 Occ=0.000000D+00 E= 5.098708D-01
MO Center= 2.4D-01, -1.2D-01, 1.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.689745 1 C s 43 -13.374749 2 C s
72 11.092918 3 C s 39 -5.567171 2 C s
14 5.337568 1 C s 6 -4.301649 1 C s
130 -2.836490 8 H s 27 -2.361102 1 C dyy
120 2.350967 7 H s 29 -2.233803 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.282216D-01
MO Center= 5.5D-01, -1.6D-01, 8.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.964432 1 C pz 72 0.810491 3 C s
43 -0.804408 2 C s 17 -0.720199 1 C pz
101 0.694699 5 H s 91 -0.627512 4 H s
84 -0.594334 3 C dxz 100 -0.586858 5 H s
46 0.576439 2 C pz 90 0.537194 4 H s
Vector 48 Occ=0.000000D+00 E= 5.389063D-01
MO Center= 2.4D-01, -5.9D-01, 5.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.021215 3 C s 68 -11.367491 3 C s
39 9.038095 2 C s 43 -8.121545 2 C s
10 -4.684235 1 C s 64 3.596791 3 C s
44 -3.497328 2 C px 35 -3.045750 2 C s
14 -2.983186 1 C s 121 2.660081 7 H s
Vector 49 Occ=0.000000D+00 E= 5.530054D-01
MO Center= 6.6D-01, -1.7D-02, 7.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.951006 2 C s 72 -12.669537 3 C s
10 6.995526 1 C s 68 -6.377068 3 C s
14 -4.085387 1 C s 45 -3.674372 2 C py
140 3.670266 9 H s 39 -3.644291 2 C s
74 -2.714757 3 C py 6 -2.325213 1 C s
Vector 50 Occ=0.000000D+00 E= 5.599868D-01
MO Center= 6.9D-03, -1.9D-01, 4.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.254972 1 C pz 101 2.012338 5 H s
91 -1.880396 4 H s 100 -1.818971 5 H s
90 1.673636 4 H s 71 1.331395 3 C pz
17 -0.948775 1 C pz 67 -0.675182 3 C pz
75 -0.657072 3 C pz 28 0.625493 1 C dyz
Vector 51 Occ=0.000000D+00 E= 5.627923D-01
MO Center= -7.2D-01, 6.4D-01, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.042635 1 C s 44 8.188011 2 C px
72 -7.875351 3 C s 10 5.720822 1 C s
39 4.369635 2 C s 68 4.196660 3 C s
43 -4.150709 2 C s 15 4.095355 1 C px
74 -3.380324 3 C py 90 -2.647811 4 H s
Vector 52 Occ=0.000000D+00 E= 5.866943D-01
MO Center= -5.6D-01, -5.8D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.858461 2 C s 72 -15.322218 3 C s
10 -10.591299 1 C s 45 -5.693831 2 C py
14 -5.470307 1 C s 68 4.879167 3 C s
110 4.514929 6 H s 39 -3.472020 2 C s
6 2.912494 1 C s 131 2.457560 8 H s
Vector 53 Occ=0.000000D+00 E= 6.004574D-01
MO Center= -4.1D-02, 1.9D-01, 2.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.175071 5 H s 91 -2.143458 4 H s
13 2.097496 1 C pz 71 -1.368093 3 C pz
42 1.330913 2 C pz 46 -1.203229 2 C pz
17 -1.176127 1 C pz 90 1.128254 4 H s
75 1.085600 3 C pz 100 -1.068857 5 H s
Vector 54 Occ=0.000000D+00 E= 6.080370D-01
MO Center= -2.4D-01, 1.7D-01, -4.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.377279 2 C s 72 -20.131959 3 C s
39 -15.806213 2 C s 10 10.737395 1 C s
45 -6.304560 2 C py 68 4.056640 3 C s
35 3.911922 2 C s 14 -3.849161 1 C s
11 3.429636 1 C px 15 -3.392965 1 C px
Vector 55 Occ=0.000000D+00 E= 6.409249D-01
MO Center= 4.6D-01, 6.6D-02, 8.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.830072 1 C pz 100 -1.180724 5 H s
42 -1.082954 2 C pz 90 1.014180 4 H s
46 0.562583 2 C pz 71 0.458797 3 C pz
89 0.455324 4 H s 99 -0.447340 5 H s
147 0.439962 9 H pz 28 0.417909 1 C dyz
Vector 56 Occ=0.000000D+00 E= 6.754804D-01
MO Center= 5.0D-01, -9.9D-02, 8.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.546947 1 C s 43 -1.333567 2 C s
13 1.290340 1 C pz 42 -1.266984 2 C pz
44 1.001390 2 C px 73 -0.873356 3 C px
45 0.760957 2 C py 46 0.712105 2 C pz
28 0.689868 1 C dyz 120 -0.692403 7 H s
Vector 57 Occ=0.000000D+00 E= 6.880972D-01
MO Center= 8.1D-01, -2.5D-01, 8.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.646129 1 C s 43 -16.343953 2 C s
44 11.208252 2 C px 73 -9.040185 3 C px
45 8.779914 2 C py 72 8.201082 3 C s
120 -6.432654 7 H s 121 -5.916038 7 H s
130 -5.772750 8 H s 131 -4.548969 8 H s
Vector 58 Occ=0.000000D+00 E= 7.046901D-01
MO Center= -8.6D-01, 2.5D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.045432 1 C s 10 -10.104573 1 C s
72 -8.702313 3 C s 43 -7.801204 2 C s
44 5.116013 2 C px 15 4.576853 1 C px
40 -4.576816 2 C px 11 -4.036395 1 C px
45 -4.050019 2 C py 73 3.728923 3 C px
Vector 59 Occ=0.000000D+00 E= 7.247199D-01
MO Center= 7.2D-01, -2.0D-01, 8.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.766301 3 C s 43 22.718448 2 C s
39 -15.731642 2 C s 68 15.582650 3 C s
45 -7.632935 2 C py 74 -6.868233 3 C py
41 6.773314 2 C py 70 6.623432 3 C py
44 5.851513 2 C px 40 -5.289644 2 C px
Vector 60 Occ=0.000000D+00 E= 7.810677D-01
MO Center= -2.0D-01, 3.7D-01, -4.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.530181 1 C s 72 -4.471587 3 C s
41 3.873739 2 C py 43 -3.615448 2 C s
45 -2.964690 2 C py 68 2.847866 3 C s
119 -2.296341 7 H s 12 -2.133139 1 C py
39 2.122432 2 C s 44 1.898913 2 C px
Vector 61 Occ=0.000000D+00 E= 8.008441D-01
MO Center= 2.9D-01, -2.5D-01, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.542853 2 C s 10 -5.045054 1 C s
69 4.188352 3 C px 72 4.177996 3 C s
40 -3.839403 2 C px 43 -3.822172 2 C s
68 -3.793533 3 C s 41 -3.568394 2 C py
73 -2.878919 3 C px 45 2.417744 2 C py
Vector 62 Occ=0.000000D+00 E= 8.578431D-01
MO Center= -1.4D+00, 3.7D-01, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.697110 6 H pz 96 0.673222 4 H py
106 -0.659933 5 H py 42 0.404109 2 C pz
86 -0.375557 3 C dyz 107 0.357147 5 H pz
97 0.332326 4 H pz 84 0.320395 3 C dxz
14 0.254739 1 C s 71 -0.240260 3 C pz
Vector 63 Occ=0.000000D+00 E= 9.141768D-01
MO Center= 1.0D+00, -9.6D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.133115 1 C s 69 3.768607 3 C px
40 -3.689111 2 C px 43 -3.413831 2 C s
44 2.912455 2 C px 70 2.234188 3 C py
39 1.936328 2 C s 72 -1.901498 3 C s
139 -1.828436 9 H s 11 -1.532230 1 C px
Vector 64 Occ=0.000000D+00 E= 9.324757D-01
MO Center= 1.2D-01, 1.0D-01, 2.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.143923 2 C pz 71 -1.104847 3 C pz
10 -0.954132 1 C s 86 -0.903949 3 C dyz
147 0.830279 9 H pz 39 0.689587 2 C s
72 -0.668089 3 C s 40 -0.634238 2 C px
57 -0.624875 2 C dyz 13 -0.573270 1 C pz
Vector 65 Occ=0.000000D+00 E= 9.412691D-01
MO Center= 3.0D-01, -4.2D-02, 3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.855521 1 C s 72 6.250822 3 C s
40 5.797984 2 C px 39 -5.613083 2 C s
11 3.207778 1 C px 45 3.152831 2 C py
14 -1.949533 1 C s 120 -1.853461 7 H s
69 -1.607205 3 C px 43 -1.453173 2 C s
Vector 66 Occ=0.000000D+00 E= 1.006202D+00
MO Center= 2.6D-01, -3.2D-01, 5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.404696 1 C dyz 89 0.982925 4 H s
99 -0.952982 5 H s 137 -0.897107 8 H pz
71 0.856339 3 C pz 13 0.779198 1 C pz
26 -0.776999 1 C dxz 86 -0.769873 3 C dyz
147 -0.711771 9 H pz 57 0.646214 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.012978D+00
MO Center= 4.5D-01, 1.3D-01, 4.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.707684 2 C pz 71 -1.245352 3 C pz
127 -1.188076 7 H pz 137 0.863616 8 H pz
13 -0.800412 1 C pz 84 0.607368 3 C dxz
26 -0.586205 1 C dxz 39 -0.468404 2 C s
28 0.439478 1 C dyz 90 -0.437113 4 H s
Vector 68 Occ=0.000000D+00 E= 1.055136D+00
MO Center= -4.8D-02, -5.3D-03, -1.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.968797 2 C s 10 -8.032913 1 C s
41 -4.494582 2 C py 35 -3.727811 2 C s
43 -2.819393 2 C s 6 2.700351 1 C s
68 -2.613885 3 C s 58 -2.385901 2 C dzz
72 2.335398 3 C s 27 2.214513 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.096278D+00
MO Center= -7.7D-01, 3.5D-02, -8.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.239167 2 C s 72 -6.445680 3 C s
14 -4.463557 1 C s 39 -3.869441 2 C s
45 -3.861873 2 C py 12 -3.559017 1 C py
16 2.475850 1 C py 68 -2.444260 3 C s
41 2.329330 2 C py 111 2.296610 6 H s
Vector 70 Occ=0.000000D+00 E= 1.106787D+00
MO Center= -2.2D-01, -1.6D-01, -1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.586776 1 C pz 89 1.782734 4 H s
99 -1.734714 5 H s 28 1.560123 1 C dyz
86 1.491997 3 C dyz 42 -1.395281 2 C pz
84 -1.373205 3 C dxz 17 -1.072919 1 C pz
26 -0.914778 1 C dxz 91 -0.692752 4 H s
Vector 71 Occ=0.000000D+00 E= 1.135480D+00
MO Center= 2.4D-02, -2.3D-01, 1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.289748 1 C s 43 -5.618208 2 C s
68 4.232996 3 C s 40 -3.798117 2 C px
70 3.659892 3 C py 44 2.808591 2 C px
41 2.715836 2 C py 35 -2.344706 2 C s
12 -2.126931 1 C py 10 -2.085217 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161846D+00
MO Center= -3.4D-01, -6.9D-02, -5.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.819677 1 C pz 84 1.476715 3 C dxz
26 1.252973 1 C dxz 55 1.021311 2 C dxz
100 -0.917412 5 H s 90 0.911461 4 H s
42 -0.899294 2 C pz 147 -0.772474 9 H pz
117 -0.757798 6 H pz 101 0.734360 5 H s
Vector 73 Occ=0.000000D+00 E= 1.174494D+00
MO Center= -8.8D-01, 2.3D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.199892 2 C s 72 -5.394124 3 C s
10 -4.879582 1 C s 11 -3.967059 1 C px
35 2.840581 2 C s 56 2.462601 2 C dyy
64 -2.351131 3 C s 14 -2.284774 1 C s
41 -2.127745 2 C py 53 1.827743 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.194861D+00
MO Center= -2.9D-01, 1.2D-01, -1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.566879 1 C s 68 4.279637 3 C s
12 -2.794139 1 C py 39 -2.763443 2 C s
64 -2.184495 3 C s 45 2.156969 2 C py
82 -1.992629 3 C dxx 120 -1.861665 7 H s
72 1.761004 3 C s 14 1.729618 1 C s
Vector 75 Occ=0.000000D+00 E= 1.244666D+00
MO Center= -2.2D-01, 9.5D-02, 3.0D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.110573 3 C s 86 -1.960628 3 C dyz
13 1.626092 1 C pz 64 -1.505599 3 C s
39 -1.491478 2 C s 26 -1.368148 1 C dxz
55 1.364040 2 C dxz 57 -1.364535 2 C dyz
99 -1.167942 5 H s 85 -1.095798 3 C dyy
Vector 76 Occ=0.000000D+00 E= 1.249502D+00
MO Center= 2.6D-01, 3.5D-02, 1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.107703 3 C s 64 -4.052435 3 C s
39 -3.797501 2 C s 69 -3.033663 3 C px
85 -2.727123 3 C dyy 87 -2.671138 3 C dzz
82 -2.554629 3 C dxx 41 2.489556 2 C py
10 -2.352132 1 C s 29 1.981110 1 C dzz
Vector 77 Occ=0.000000D+00 E= 1.297963D+00
MO Center= 3.3D-01, -1.1D-01, 4.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.018722 3 C s 72 -7.511904 3 C s
10 -6.434759 1 C s 43 5.977689 2 C s
39 -5.190434 2 C s 40 -3.522325 2 C px
11 -3.373730 1 C px 70 3.191006 3 C py
41 2.551250 2 C py 35 2.242104 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302241D+00
MO Center= -3.7D-01, 7.7D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.142621 1 C s 40 7.346394 2 C px
72 6.765451 3 C s 68 -6.438201 3 C s
43 -4.706277 2 C s 70 -2.183324 3 C py
11 2.164416 1 C px 41 -2.169538 2 C py
44 -1.990857 2 C px 45 1.871794 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386575D+00
MO Center= -9.2D-03, 3.6D-02, 5.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.364077 2 C s 43 -17.877165 2 C s
72 13.910265 3 C s 68 -8.530650 3 C s
41 -4.475310 2 C py 35 -4.142740 2 C s
58 -3.699664 2 C dzz 45 3.348177 2 C py
56 -3.023552 2 C dyy 74 2.985554 3 C py
Vector 80 Occ=0.000000D+00 E= 1.391113D+00
MO Center= -5.1D-01, 4.8D-01, -7.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.530943 1 C pz 57 1.924072 2 C dyz
90 1.764712 4 H s 100 -1.730336 5 H s
84 -1.634274 3 C dxz 89 1.569674 4 H s
99 -1.486789 5 H s 9 1.358008 1 C pz
97 1.051648 4 H pz 55 0.999085 2 C dxz
Vector 81 Occ=0.000000D+00 E= 1.412146D+00
MO Center= -4.4D-01, 1.7D-01, -3.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.757801 3 C s 43 -4.767130 2 C s
10 -3.191661 1 C s 109 -2.913541 6 H s
44 -2.874734 2 C px 27 2.736713 1 C dyy
74 2.371345 3 C py 6 2.358552 1 C s
12 -2.300175 1 C py 24 2.119295 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.426774D+00
MO Center= 3.7D-01, 1.0D-01, 4.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.375881 3 C s 72 -4.612112 3 C s
43 4.141733 2 C s 70 3.866374 3 C py
41 3.655881 2 C py 10 -2.587684 1 C s
83 -2.477723 3 C dxy 39 -2.243728 2 C s
129 2.180642 8 H s 40 -1.940706 2 C px
Vector 83 Occ=0.000000D+00 E= 1.442096D+00
MO Center= -8.4D-01, 9.1D-02, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.404245 1 C dyz 99 -2.472323 5 H s
89 2.380204 4 H s 57 -2.288587 2 C dyz
13 1.960429 1 C pz 55 1.523201 2 C dxz
86 -1.390427 3 C dyz 9 1.137738 1 C pz
26 1.091268 1 C dxz 117 1.095992 6 H pz
Vector 84 Occ=0.000000D+00 E= 1.450671D+00
MO Center= -4.0D-01, -2.8D-01, -2.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.535940 1 C s 39 -7.190830 2 C s
72 -5.217567 3 C s 43 4.844931 2 C s
29 -4.731992 1 C dzz 6 -4.215633 1 C s
68 3.735054 3 C s 24 -3.517552 1 C dxx
44 2.431577 2 C px 89 2.321626 4 H s
Vector 85 Occ=0.000000D+00 E= 1.478511D+00
MO Center= 5.4D-01, -4.1D-01, 7.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.644379 3 C s 10 9.071291 1 C s
72 -7.289934 3 C s 39 -6.432592 2 C s
85 -4.789998 3 C dyy 64 -4.168144 3 C s
35 3.648488 2 C s 6 -3.550759 1 C s
27 -3.089243 1 C dyy 82 -3.001609 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511868D+00
MO Center= 6.0D-01, -1.1D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.139875 1 C s 68 7.314068 3 C s
43 -6.411943 2 C s 44 5.966888 2 C px
130 -3.867542 8 H s 10 3.558412 1 C s
39 -3.569679 2 C s 73 -3.224247 3 C px
45 3.016824 2 C py 121 -2.861234 7 H s
Vector 87 Occ=0.000000D+00 E= 1.523808D+00
MO Center= -3.2D-01, 3.0D-01, -2.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.214098 1 C dxz 55 2.706767 2 C dxz
99 2.684162 5 H s 89 -2.474857 4 H s
13 -1.821459 1 C pz 84 -1.511541 3 C dxz
28 -1.386516 1 C dyz 9 -1.331202 1 C pz
86 -1.279406 3 C dyz 107 -1.265731 5 H pz
Vector 88 Occ=0.000000D+00 E= 1.529775D+00
MO Center= 9.4D-01, 3.0D-01, 8.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.328421 2 C s 39 10.200589 2 C s
14 7.712624 1 C s 72 6.243249 3 C s
45 5.566160 2 C py 73 -5.072463 3 C px
44 4.664571 2 C px 120 -4.545193 7 H s
121 -3.098626 7 H s 140 2.923297 9 H s
Vector 89 Occ=0.000000D+00 E= 1.558097D+00
MO Center= -5.6D-01, -6.9D-02, -5.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.042344 1 C s 43 -8.294456 2 C s
10 7.842320 1 C s 72 3.850272 3 C s
39 2.988013 2 C s 110 -2.897887 6 H s
129 2.582337 8 H s 68 -2.526411 3 C s
139 -2.478121 9 H s 24 -2.194252 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.597229D+00
MO Center= -8.7D-01, 1.6D-01, -9.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.441431 1 C s 72 -8.005266 3 C s
6 6.219238 1 C s 27 4.221571 1 C dyy
10 -3.681335 1 C s 29 3.559665 1 C dzz
89 -3.257730 4 H s 99 -3.170190 5 H s
45 -3.009676 2 C py 11 -2.885709 1 C px
Vector 91 Occ=0.000000D+00 E= 1.725705D+00
MO Center= -2.4D-01, 5.0D-01, -3.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.181395 1 C s 43 -5.167796 2 C s
54 5.156359 2 C dxy 25 4.488075 1 C dxy
10 -4.085043 1 C s 39 4.060057 2 C s
109 -3.514245 6 H s 56 -3.009067 2 C dyy
6 2.975597 1 C s 64 2.796106 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860039D+00
MO Center= 1.8D-01, 3.8D-02, 2.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.646734 7 H s 56 -6.915051 2 C dyy
82 6.425654 3 C dxx 10 -6.322340 1 C s
139 -6.256647 9 H s 54 -5.604690 2 C dxy
72 -3.916786 3 C s 43 3.762306 2 C s
35 -3.730285 2 C s 64 2.594283 3 C s
Vector 93 Occ=0.000000D+00 E= 2.000154D+00
MO Center= 3.8D-01, -2.5D-02, 5.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.628421 3 C s 14 6.585121 1 C s
53 -6.598970 2 C dxx 129 -6.315660 8 H s
6 6.145646 1 C s 10 -5.984653 1 C s
85 5.915026 3 C dyy 43 -5.587689 2 C s
82 5.576112 3 C dxx 35 -4.870153 2 C s
Vector 94 Occ=0.000000D+00 E= 2.572671D+00
MO Center= -9.3D-01, 4.2D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.434085 4 H s 99 -2.377402 5 H s
13 1.550269 1 C pz 17 -1.069086 1 C pz
88 -0.987738 4 H s 98 0.972527 5 H s
101 0.817226 5 H s 91 -0.799561 4 H s
9 0.752701 1 C pz 97 0.676906 4 H pz
Vector 95 Occ=0.000000D+00 E= 2.684544D+00
MO Center= -1.0D+00, -1.7D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.697030 2 C s 109 3.747726 6 H s
68 -3.602880 3 C s 10 -3.003037 1 C s
139 -2.857284 9 H s 12 2.401405 1 C py
82 2.374946 3 C dxx 35 -2.099218 2 C s
41 -2.076369 2 C py 64 2.053652 3 C s
Vector 96 Occ=0.000000D+00 E= 2.741961D+00
MO Center= 5.4D-01, 6.6D-02, 5.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.266951 7 H s 129 -3.356001 8 H s
39 3.149477 2 C s 35 -2.856921 2 C s
56 -2.697906 2 C dyy 68 -2.329365 3 C s
72 2.198519 3 C s 64 2.120860 3 C s
41 -2.069470 2 C py 6 1.943622 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761627D+00
MO Center= 3.1D-01, 9.4D-02, 2.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.490327 4 H s 99 -1.393281 5 H s
38 1.109396 2 C pz 67 0.960675 3 C pz
34 -0.906622 2 C pz 13 0.901520 1 C pz
26 -0.796231 1 C dxz 63 -0.777484 3 C pz
42 -0.661854 2 C pz 9 0.647320 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.811078D+00
MO Center= 4.7D-01, -2.6D-01, 7.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.391409 3 C s 139 3.501865 9 H s
14 -3.359816 1 C s 129 3.289464 8 H s
43 -2.736149 2 C s 68 -2.455643 3 C s
99 -2.180901 5 H s 45 2.168104 2 C py
89 -2.109109 4 H s 41 -1.862684 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898483D+00
MO Center= 7.2D-01, -3.3D-01, 9.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.283775 2 C pz 67 -1.259356 3 C pz
63 0.893834 3 C pz 34 -0.859544 2 C pz
86 -0.744211 3 C dyz 84 0.567392 3 C dxz
57 -0.548900 2 C dyz 26 -0.520548 1 C dxz
80 0.401018 3 C dyz 71 0.359706 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.940562D+00
MO Center= 6.4D-01, -4.1D-01, 8.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.964421 9 H s 69 -2.938664 3 C px
6 -2.688107 1 C s 109 2.582763 6 H s
39 -2.387388 2 C s 53 2.117867 2 C dxx
35 1.996494 2 C s 64 -1.916113 3 C s
119 -1.869669 7 H s 40 1.835406 2 C px
Vector 101 Occ=0.000000D+00 E= 3.051313D+00
MO Center= -3.0D-01, 8.0D-02, -2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.087519 1 C s 43 -4.741622 2 C s
129 3.857563 8 H s 64 -3.751887 3 C s
6 -3.337287 1 C s 99 3.353057 5 H s
89 3.265174 4 H s 85 -2.999512 3 C dyy
109 2.772693 6 H s 82 -2.560327 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113866D+00
MO Center= -2.7D-01, 2.4D-01, -5.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.920928 4 H s 99 -1.652007 5 H s
13 1.418811 1 C pz 28 0.885497 1 C dyz
78 -0.819726 3 C dxz 51 -0.800975 2 C dyz
9 0.721117 1 C pz 22 -0.628074 1 C dyz
57 0.578305 2 C dyz 26 -0.556128 1 C dxz
Vector 103 Occ=0.000000D+00 E= 3.153999D+00
MO Center= -1.3D-01, -2.1D-02, -8.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.960982 1 C s 99 -2.005520 5 H s
119 -1.774561 7 H s 40 1.425266 2 C px
53 1.412657 2 C dxx 35 1.401551 2 C s
89 -1.218505 4 H s 39 -1.202443 2 C s
12 1.175629 1 C py 139 1.081286 9 H s
Vector 104 Occ=0.000000D+00 E= 3.159035D+00
MO Center= 5.3D-01, -3.8D-01, 8.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.271327 4 H s 10 1.198383 1 C s
80 1.183552 3 C dyz 26 0.970392 1 C dxz
49 0.786136 2 C dxz 13 -0.672331 1 C pz
119 -0.673449 7 H s 86 -0.628742 3 C dyz
78 0.570463 3 C dxz 40 0.547582 2 C px
Vector 105 Occ=0.000000D+00 E= 3.172780D+00
MO Center= 3.9D-01, -2.4D-01, 5.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.325456 3 C s 43 2.136416 2 C s
68 -2.134136 3 C s 82 1.917906 3 C dxx
139 -1.879845 9 H s 54 1.612912 2 C dxy
72 -1.427158 3 C s 39 -1.394944 2 C s
83 1.230684 3 C dxy 87 1.103609 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.213696D+00
MO Center= -4.5D-02, 1.5D-01, 2.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.206384 1 C s 40 3.294406 2 C px
119 -2.448346 7 H s 41 2.065814 2 C py
109 -1.958849 6 H s 70 -1.666627 3 C py
69 -1.556409 3 C px 14 -1.509551 1 C s
11 1.371406 1 C px 85 -1.205376 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.219277D+00
MO Center= -3.4D-01, 1.2D-01, -7.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.098446 1 C dxz 28 -1.066768 1 C dyz
99 0.947263 5 H s 78 -0.900819 3 C dxz
20 -0.879583 1 C dxz 10 -0.827414 1 C s
57 0.758508 2 C dyz 89 -0.757530 4 H s
40 -0.678325 2 C px 22 0.601783 1 C dyz
Vector 108 Occ=0.000000D+00 E= 3.241627D+00
MO Center= -2.0D-01, -7.3D-02, -1.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.630358 3 C s 43 -2.851678 2 C s
41 2.160449 2 C py 25 -1.954034 1 C dxy
72 1.855484 3 C s 69 -1.796612 3 C px
14 1.775388 1 C s 109 1.506733 6 H s
39 -1.478118 2 C s 83 -1.482602 3 C dxy
Vector 109 Occ=0.000000D+00 E= 3.391804D+00
MO Center= 4.2D-01, -2.3D-01, 6.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.976217 1 C s 40 4.894259 2 C px
72 4.581602 3 C s 39 -3.025842 2 C s
11 2.708341 1 C px 43 -2.704091 2 C s
45 2.354214 2 C py 68 -2.210817 3 C s
70 -1.781147 3 C py 119 -1.762638 7 H s
Vector 110 Occ=0.000000D+00 E= 3.415293D+00
MO Center= -1.7D-01, 2.6D-01, -3.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.361944 1 C s 26 1.059418 1 C dxz
57 -1.054953 2 C dyz 72 1.055347 3 C s
9 -1.049138 1 C pz 49 1.000936 2 C dxz
40 0.824080 2 C px 55 -0.763458 2 C dxz
28 0.757377 1 C dyz 43 -0.729875 2 C s
Vector 111 Occ=0.000000D+00 E= 3.444265D+00
MO Center= 6.5D-02, 1.3D-01, 8.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.155153 3 C s 68 -4.016873 3 C s
43 -3.769994 2 C s 44 -2.656971 2 C px
89 2.562419 4 H s 99 2.440649 5 H s
41 -2.376929 2 C py 6 -2.305902 1 C s
39 2.161980 2 C s 74 1.979265 3 C py
Vector 112 Occ=0.000000D+00 E= 3.482952D+00
MO Center= 1.2D-01, -2.4D-01, 2.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.029097 9 H s 64 -1.840853 3 C s
65 -1.845257 3 C px 82 -1.765019 3 C dxx
145 -1.628660 9 H px 25 1.538358 1 C dxy
14 -1.346376 1 C s 41 -1.327935 2 C py
39 1.300598 2 C s 72 1.008565 3 C s
Vector 113 Occ=0.000000D+00 E= 3.528373D+00
MO Center= -3.3D-01, 2.2D-01, -4.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.673378 1 C dxz 55 1.544457 2 C dxz
28 1.398054 1 C dyz 13 1.368589 1 C pz
42 -1.091482 2 C pz 20 -1.005325 1 C dxz
22 -0.943675 1 C dyz 49 -0.776675 2 C dxz
84 -0.764075 3 C dxz 89 0.699654 4 H s
Vector 114 Occ=0.000000D+00 E= 3.538984D+00
MO Center= -1.8D-01, 2.7D-02, -8.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.448619 6 H s 129 -3.399402 8 H s
64 3.191227 3 C s 85 2.348779 3 C dyy
139 -2.085811 9 H s 8 1.998266 1 C py
68 -1.905700 3 C s 12 1.778652 1 C py
82 1.761234 3 C dxx 6 -1.729033 1 C s
Vector 115 Occ=0.000000D+00 E= 3.586587D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.411665 5 H s 9 3.349086 1 C pz
89 3.305592 4 H s 28 2.844089 1 C dyz
13 2.526523 1 C pz 5 -1.308006 1 C pz
26 -1.228816 1 C dxz 97 1.160389 4 H pz
107 1.004064 5 H pz 105 -0.891648 5 H px
Vector 116 Occ=0.000000D+00 E= 3.604613D+00
MO Center= 1.3D-01, -2.9D-02, 1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.142682 2 C s 43 -2.764956 2 C s
119 -2.306133 7 H s 53 2.146539 2 C dxx
11 -1.950114 1 C px 66 -1.911436 3 C py
35 1.833854 2 C s 14 1.600609 1 C s
109 -1.527362 6 H s 70 -1.516024 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667788D+00
MO Center= -1.3D-01, -1.1D-02, -3.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.774009 2 C s 43 -4.581562 2 C s
64 -4.321868 3 C s 129 4.148456 8 H s
85 -3.552770 3 C dyy 53 3.068592 2 C dxx
139 2.989701 9 H s 82 -2.921376 3 C dxx
14 2.707249 1 C s 109 2.634241 6 H s
Vector 118 Occ=0.000000D+00 E= 3.674719D+00
MO Center= 4.3D-01, -8.2D-02, 5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.215484 2 C dyz 55 1.185234 2 C dxz
51 1.078150 2 C dyz 86 -1.071922 3 C dyz
49 -1.055975 2 C dxz 80 0.899969 3 C dyz
39 -0.823346 2 C s 71 -0.808462 3 C pz
26 0.767453 1 C dxz 43 0.716717 2 C s
Vector 119 Occ=0.000000D+00 E= 3.748148D+00
MO Center= 1.7D-01, 7.9D-02, 1.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.856134 2 C dxy 83 -3.331116 3 C dxy
72 -2.795400 3 C s 14 2.469243 1 C s
37 2.373925 2 C py 119 -2.281117 7 H s
66 2.146670 3 C py 129 1.980139 8 H s
25 1.846897 1 C dxy 68 1.779866 3 C s
Vector 120 Occ=0.000000D+00 E= 3.799082D+00
MO Center= -1.4D+00, 3.7D-01, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.686341 6 H pz 93 0.630104 4 H py
103 -0.582571 5 H py 117 0.533595 6 H pz
14 -0.510576 1 C s 106 0.492180 5 H py
57 -0.461448 2 C dyz 44 -0.439533 2 C px
83 0.418238 3 C dxy 129 -0.419146 8 H s
Vector 121 Occ=0.000000D+00 E= 3.812335D+00
MO Center= 3.5D-02, -1.6D-01, 3.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.635152 8 H s 139 2.496185 9 H s
14 2.289408 1 C s 44 2.254412 2 C px
40 -2.125078 2 C px 6 -2.109936 1 C s
83 -2.059867 3 C dxy 29 -1.997513 1 C dzz
56 -1.873845 2 C dyy 65 -1.619580 3 C px
Vector 122 Occ=0.000000D+00 E= 3.828922D+00
MO Center= 3.8D-01, -2.7D-01, 5.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.660399 7 H s 139 -4.380328 9 H s
82 4.042205 3 C dxx 54 -3.454281 2 C dxy
56 -3.360406 2 C dyy 65 2.224128 3 C px
37 -1.862396 2 C py 35 -1.840613 2 C s
68 -1.759840 3 C s 145 1.517266 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935256D+00
MO Center= 7.8D-01, 6.2D-02, 8.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.705854 7 H pz 55 0.665885 2 C dxz
144 0.656914 9 H pz 127 -0.568777 7 H pz
134 0.508900 8 H pz 49 -0.502687 2 C dxz
86 -0.471471 3 C dyz 147 -0.459538 9 H pz
137 -0.451514 8 H pz 80 0.368738 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.945039D+00
MO Center= -9.0D-01, 1.7D-01, -8.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.891137 1 C dxz 9 -0.697428 1 C pz
92 -0.662375 4 H px 102 0.614276 5 H px
134 0.600344 8 H pz 20 -0.569251 1 C dxz
99 0.557789 5 H s 107 -0.514040 5 H pz
95 0.481392 4 H px 137 -0.480385 8 H pz
Vector 125 Occ=0.000000D+00 E= 3.995011D+00
MO Center= 1.3D+00, -4.9D-01, 1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.149062 2 C s 84 -0.894830 3 C dxz
144 -0.829335 9 H pz 78 0.818899 3 C dxz
147 0.744299 9 H pz 14 -0.669654 1 C s
72 -0.573712 3 C s 10 -0.549134 1 C s
56 0.510701 2 C dyy 53 -0.442360 2 C dxx
Vector 126 Occ=0.000000D+00 E= 3.996408D+00
MO Center= 8.1D-01, -5.1D-01, 1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.471382 2 C s 14 -1.725012 1 C s
10 -1.174590 1 C s 72 -1.020618 3 C s
56 0.940659 2 C dyy 53 -0.854395 2 C dxx
12 0.778577 1 C py 143 -0.768973 9 H py
110 0.701303 6 H s 54 0.686106 2 C dxy
Vector 127 Occ=0.000000D+00 E= 4.009658D+00
MO Center= -6.3D-01, 3.5D-01, -9.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.175984 3 C s 43 -2.765320 2 C s
45 2.133089 2 C py 68 -1.964188 3 C s
40 1.685524 2 C px 10 1.658559 1 C s
39 1.640888 2 C s 54 -1.614525 2 C dxy
73 -1.297485 3 C px 56 -1.211497 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.018568D+00
MO Center= 3.7D-01, -6.3D-02, 3.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.814145 2 C dyz 124 0.745076 7 H pz
134 -0.744947 8 H pz 127 -0.680688 7 H pz
51 -0.659224 2 C dyz 137 0.625634 8 H pz
86 0.562443 3 C dyz 28 -0.539397 1 C dyz
80 -0.523226 3 C dyz 9 -0.371241 1 C pz
Vector 129 Occ=0.000000D+00 E= 4.056058D+00
MO Center= -4.8D-01, 1.8D-01, -5.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.294060 1 C s 39 -3.115518 2 C s
72 -3.051730 3 C s 68 1.528079 3 C s
129 -1.513545 8 H s 36 -1.305658 2 C px
109 -1.268859 6 H s 119 1.261220 7 H s
44 1.225826 2 C px 7 -1.172993 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114612D+00
MO Center= -1.3D+00, 3.8D-02, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.953787 1 C dyz 114 0.930063 6 H pz
13 0.920486 1 C pz 117 -0.908900 6 H pz
22 0.626617 1 C dyz 9 -0.582093 1 C pz
20 0.560541 1 C dxz 26 -0.531270 1 C dxz
93 0.421997 4 H py 42 -0.418269 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.131111D+00
MO Center= -1.3D+00, 7.6D-01, -1.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.379535 2 C s 12 1.192416 1 C py
119 1.107937 7 H s 10 -1.015718 1 C s
72 -1.017602 3 C s 54 -0.957198 2 C dxy
27 0.924221 1 C dyy 41 -0.835156 2 C py
56 -0.722313 2 C dyy 8 -0.704556 1 C py
Vector 132 Occ=0.000000D+00 E= 4.152945D+00
MO Center= -3.7D-01, -9.8D-02, -4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.464994 2 C s 119 3.396891 7 H s
43 -3.197151 2 C s 10 -2.927876 1 C s
56 -2.881059 2 C dyy 14 2.815986 1 C s
35 -2.466225 2 C s 82 1.987108 3 C dxx
64 1.858973 3 C s 54 -1.847496 2 C dxy
Vector 133 Occ=0.000000D+00 E= 4.202091D+00
MO Center= 5.7D-01, -5.2D-01, 8.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.767676 3 C s 39 -3.442011 2 C s
72 -3.210849 3 C s 43 3.000526 2 C s
64 -1.979101 3 C s 70 1.852771 3 C py
10 -1.671277 1 C s 40 -1.604263 2 C px
35 1.584045 2 C s 56 1.566161 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.271605D+00
MO Center= -3.7D-01, 6.7D-01, -5.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.632014 3 C s 39 -3.153552 2 C s
41 2.371555 2 C py 14 2.025498 1 C s
53 1.858943 2 C dxx 72 -1.868085 3 C s
85 -1.576192 3 C dyy 54 -1.293630 2 C dxy
10 1.239023 1 C s 129 1.199846 8 H s
Vector 135 Occ=0.000000D+00 E= 4.443639D+00
MO Center= 2.1D-03, 5.3D-02, 2.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.667979 1 C s 39 3.210981 2 C s
139 2.761860 9 H s 43 -2.542332 2 C s
68 -2.312514 3 C s 119 -2.180287 7 H s
82 -2.096119 3 C dxx 129 1.801417 8 H s
54 1.343457 2 C dxy 64 -1.314588 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643379D+00
MO Center= 7.4D-01, -3.4D-01, 9.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.351982 1 C s 43 -3.771356 2 C s
129 -2.448821 8 H s 85 2.024462 3 C dyy
53 -2.008675 2 C dxx 44 1.928723 2 C px
68 1.927510 3 C s 35 -1.915288 2 C s
139 -1.875350 9 H s 6 1.716168 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913975D+00
MO Center= 6.0D-02, 3.6D-01, 1.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.243703 1 C s 53 -2.172948 2 C dxx
10 -1.912850 1 C s 139 -1.911399 9 H s
24 1.739980 1 C dxx 7 1.666109 1 C px
36 1.530785 2 C px 82 1.428919 3 C dxx
64 1.414701 3 C s 29 1.378122 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.050029D+00
MO Center= -1.4D+00, 7.1D-01, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.412266 1 C pz 22 1.212147 1 C dyz
20 -0.930267 1 C dxz 89 0.866708 4 H s
99 -0.866535 5 H s 94 0.775080 4 H pz
104 0.664392 5 H pz 90 -0.549252 4 H s
100 0.538171 5 H s 55 0.467700 2 C dxz
Vector 139 Occ=0.000000D+00 E= 5.064180D+00
MO Center= 3.7D-01, -7.4D-01, 7.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.847900 2 C px 14 1.807075 1 C s
73 -1.244628 3 C px 66 1.188788 3 C py
130 -1.121004 8 H s 74 -1.016270 3 C py
140 0.943892 9 H s 77 -0.823259 3 C dxy
129 0.785204 8 H s 133 0.786473 8 H py
Vector 140 Occ=0.000000D+00 E= 5.184359D+00
MO Center= 3.9D-01, -8.4D-02, 4.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.033726 2 C s 54 -2.762091 2 C dxy
37 -2.631356 2 C py 66 -2.386631 3 C py
72 -2.354658 3 C s 119 2.119769 7 H s
83 1.830555 3 C dxy 139 -1.587247 9 H s
39 -1.555327 2 C s 65 1.538194 3 C px
Vector 141 Occ=0.000000D+00 E= 5.225068D+00
MO Center= -3.8D-01, -3.8D-02, -3.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.615369 2 C dyy 119 -2.344603 7 H s
54 2.068851 2 C dxy 82 -2.078447 3 C dxx
72 1.638165 3 C s 35 1.627542 2 C s
43 -1.510445 2 C s 8 1.428451 1 C py
45 1.391706 2 C py 64 -1.375694 3 C s
Vector 142 Occ=0.000000D+00 E= 8.655419D+00
MO Center= 7.0D-01, -2.1D-01, 8.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.393109 2 C s 64 -5.379597 3 C s
39 -4.750175 2 C s 35 -4.430049 2 C s
68 -3.485996 3 C s 14 -2.770658 1 C s
72 -2.428942 3 C s 76 2.295341 3 C dxx
79 2.266095 3 C dyy 81 2.271559 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812866D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.166553 1 C s 6 6.664027 1 C s
21 -3.165307 1 C dyy 23 -3.174788 1 C dzz
18 -3.131042 1 C dxx 27 -2.503683 1 C dyy
24 -2.395901 1 C dxx 29 -2.400788 1 C dzz
43 -2.261711 2 C s 14 1.890037 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948611D+00
MO Center= 6.2D-01, -1.6D-01, 7.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.761128 2 C s 68 -5.899339 3 C s
35 4.403878 2 C s 64 -4.259676 3 C s
43 -3.766359 2 C s 72 3.782177 3 C s
50 -2.317178 2 C dyy 52 -2.307012 2 C dzz
47 -2.273180 2 C dxx 79 2.192545 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465899D+01
MO Center= 6.8D-01, -2.6D-01, 8.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.232777 2 C s 64 -5.103017 3 C s
39 -4.994880 2 C s 68 -4.776479 3 C s
35 -3.391472 2 C s 14 -3.333757 1 C s
60 3.342336 3 C s 31 2.808428 2 C s
72 -2.249016 3 C s 53 2.008801 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532642D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.683528 1 C s 6 5.674731 1 C s
2 -4.380243 1 C s 39 -3.622194 2 C s
27 -2.770981 1 C dyy 23 -2.690297 1 C dzz
21 -2.670403 1 C dyy 18 -2.628841 1 C dxx
24 -2.614207 1 C dxx 29 -2.581438 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561330D+01
MO Center= 5.9D-01, -1.3D-01, 7.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.812034 2 C s 68 -6.677708 3 C s
43 -5.511952 2 C s 72 4.901184 3 C s
35 4.167943 2 C s 64 -3.648069 3 C s
31 -3.352662 2 C s 60 3.011213 3 C s
53 -2.490406 2 C dxx 58 -2.264642 2 C dzz
center of mass
--------------
x = 0.05061319 y = -0.00361481 z = 0.01299801
moments of inertia (a.u.)
------------------
69.447680722278 59.882873591338 -18.840127752373
59.882873591338 165.010488280357 8.691588790294
-18.840127752373 8.691588790294 218.623674276595
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137325 -0.058652 -0.058652 -0.020020
1 0 1 0 0.094190 0.045786 0.045786 0.002617
1 0 0 1 -0.022236 -0.091811 -0.091811 0.161387
2 2 0 0 -14.573190 -58.033240 -58.033240 101.493291
2 1 1 0 0.018636 17.901029 17.901029 -35.783421
2 1 0 1 0.190686 -5.819537 -5.819537 11.829759
2 0 2 0 -14.233641 -28.940913 -28.940913 43.648185
2 0 1 1 -0.081843 2.648332 2.648332 -5.378507
2 0 0 2 -16.395827 -11.688322 -11.688322 6.980817
Line search:
step= 1.00 grad=-2.1D-05 hess= 6.8D-06 energy= -117.953087 mode=downhill
new step= 1.58 predicted energy= -117.953089
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17432872 0.38052874 -0.13906516
2 C 6.0000 0.31380001 0.35181008 0.02886996
3 C 6.0000 1.05146736 -0.74607423 0.14421410
4 H 1.0000 -1.45709377 0.88457368 -1.06659244
5 H 1.0000 -1.64657537 0.93591765 0.67483464
6 H 1.0000 -1.59449295 -0.62455950 -0.15765424
7 H 1.0000 0.81054964 1.31732138 0.04443212
8 H 1.0000 0.60546015 -1.73312029 0.12913998
9 H 1.0000 2.12578489 -0.69628625 0.25660543
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8717941516
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0202870884 0.0027101311 0.1603976875
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Time after variat. SCF: 14.8
Time prior to 1st pass: 14.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530530315 -1.89D+02 6.97D-05 1.80D-04 15.0
d= 0,ls=0.0,diis 2 -117.9530880637 -3.50D-05 1.08D-05 1.37D-06 15.3
d= 0,ls=0.0,diis 3 -117.9530885448 -4.81D-07 2.98D-06 2.38D-07 15.4
Total DFT energy = -117.953088544832
One electron energy = -297.158393514305
Coulomb energy = 126.842346961738
Exchange-Corr. energy = -18.508836143863
Nuclear repulsion energy = 70.871794151598
Numeric. integr. density = 23.999995003008
Total iterative time = 0.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017929D+01
MO Center= 3.1D-01, 3.5D-01, 2.9D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564838 2 C s 31 0.452876 2 C s
39 0.068700 2 C s 43 -0.057887 2 C s
72 0.035917 3 C s 35 0.029852 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016972D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452962 1 C s
10 0.059276 1 C s 6 0.035758 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016303D+01
MO Center= 1.1D+00, -7.5D-01, 1.4D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564855 3 C s 60 0.452964 3 C s
68 0.057706 3 C s 64 0.036872 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911894D-01
MO Center= 7.9D-02, 6.2D-02, 1.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343842 2 C s 64 0.256194 3 C s
6 0.252840 1 C s 39 0.139926 2 C s
31 -0.128677 2 C s 68 0.098065 3 C s
60 -0.096613 3 C s 2 -0.093522 1 C s
30 -0.086657 2 C s 10 0.079659 1 C s
Vector 5 Occ=2.000000D+00 E=-6.899126D-01
MO Center= -2.6D-01, 1.3D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341895 1 C s 64 -0.307048 3 C s
10 0.148691 1 C s 2 -0.126093 1 C s
68 -0.118467 3 C s 36 -0.112071 2 C px
60 0.110473 3 C s 1 -0.084128 1 C s
89 0.082892 4 H s 99 0.082894 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579169D-01
MO Center= 3.8D-01, -8.0D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300828 2 C s 64 -0.232596 3 C s
119 0.140405 7 H s 39 0.132516 2 C s
6 -0.129875 1 C s 129 -0.116743 8 H s
66 0.115102 3 C py 118 0.114574 7 H s
68 -0.110314 3 C s 31 -0.101649 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717859D-01
MO Center= 4.5D-01, -6.8D-02, 5.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204369 3 C px 139 0.171836 9 H s
37 0.158900 2 C py 61 0.151018 3 C px
8 0.126764 1 C py 138 0.125224 9 H s
119 0.121797 7 H s 33 0.117496 2 C py
69 0.097590 3 C px 7 -0.092132 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268550D-01
MO Center= 1.9D-02, -3.9D-01, 1.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225710 3 C py 129 -0.181963 8 H s
36 0.175917 2 C px 62 0.165995 3 C py
7 -0.158956 1 C px 109 0.133104 6 H s
128 -0.125169 8 H s 32 0.123379 2 C px
37 -0.121100 2 C py 70 0.117611 3 C py
Vector 9 Occ=2.000000D+00 E=-4.171151D-01
MO Center= -1.2D+00, 5.7D-01, -1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275731 1 C pz 5 0.196602 1 C pz
99 0.196680 5 H s 89 -0.194520 4 H s
13 0.165537 1 C pz 98 0.138326 5 H s
88 -0.136507 4 H s 38 0.107915 2 C pz
100 0.089539 5 H s 90 -0.089002 4 H s
Vector 10 Occ=2.000000D+00 E=-3.769497D-01
MO Center= -5.5D-01, 1.1D-01, -6.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226962 1 C py 109 -0.181620 6 H s
4 0.163636 1 C py 65 -0.152537 3 C px
12 0.150305 1 C py 37 -0.133610 2 C py
89 0.124430 4 H s 108 -0.124761 6 H s
99 0.121062 5 H s 139 -0.116779 9 H s
Vector 11 Occ=2.000000D+00 E=-3.502548D-01
MO Center= 3.5D-01, -6.1D-02, 4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178391 1 C px 119 -0.176060 7 H s
36 -0.170837 2 C px 129 -0.146115 8 H s
139 0.138796 9 H s 118 -0.130211 7 H s
37 -0.126871 2 C py 3 0.123421 1 C px
65 0.123699 3 C px 32 -0.117226 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631228D-01
MO Center= 5.3D-01, -1.7D-01, 7.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274801 3 C pz 38 0.252719 2 C pz
71 0.236073 3 C pz 42 0.209922 2 C pz
63 0.183542 3 C pz 34 0.167358 2 C pz
99 -0.095525 5 H s 89 0.094437 4 H s
100 -0.079401 5 H s 9 -0.078508 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.693140D-03
MO Center= -6.1D-01, 5.3D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.169388 1 C s 43 -3.720996 2 C s
72 2.462729 3 C s 44 1.839578 2 C px
121 -1.659670 7 H s 45 1.298083 2 C py
91 -1.035934 4 H s 101 -1.027792 5 H s
131 -1.031016 8 H s 111 -0.979751 6 H s
Vector 14 Occ=0.000000D+00 E= 9.178204D-04
MO Center= 5.6D-01, -3.2D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.863851 2 C pz 75 -0.813209 3 C pz
101 -0.490754 5 H s 91 0.438055 4 H s
42 0.427076 2 C pz 71 -0.357192 3 C pz
38 0.276254 2 C pz 67 -0.225143 3 C pz
34 0.184906 2 C pz 14 0.162534 1 C s
Vector 15 Occ=0.000000D+00 E= 1.556634D-02
MO Center= 4.8D-01, 3.1D-01, 4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.069191 1 C s 121 2.229446 7 H s
43 -1.886691 2 C s 141 1.802684 9 H s
111 -1.647675 6 H s 72 -1.580262 3 C s
45 -0.829776 2 C py 73 -0.644967 3 C px
91 -0.635930 4 H s 101 -0.637271 5 H s
Vector 16 Occ=0.000000D+00 E= 1.734646D-02
MO Center= 4.9D-01, -1.1D+00, 8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.099867 3 C s 43 -4.400262 2 C s
131 -2.549312 8 H s 141 -1.151206 9 H s
91 1.029920 4 H s 101 1.010134 5 H s
121 0.974050 7 H s 73 -0.544979 3 C px
45 0.536532 2 C py 15 0.480912 1 C px
Vector 17 Occ=0.000000D+00 E= 3.505094D-02
MO Center= -1.3D+00, 1.5D+00, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.475068 5 H s 91 3.448858 4 H s
17 1.595222 1 C pz 46 -0.494464 2 C pz
15 -0.177473 1 C px 71 0.153237 3 C pz
43 0.105667 2 C s 89 -0.093525 4 H s
99 0.093979 5 H s 72 -0.092754 3 C s
Vector 18 Occ=0.000000D+00 E= 4.484347D-02
MO Center= 7.3D-01, -7.9D-02, 7.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.687799 9 H s 121 5.359256 7 H s
131 4.314129 8 H s 73 3.810253 3 C px
45 -3.151920 2 C py 44 -2.838087 2 C px
74 2.246196 3 C py 43 -2.112261 2 C s
91 -1.536590 4 H s 101 -1.497248 5 H s
Vector 19 Occ=0.000000D+00 E= 5.574884D-02
MO Center= -9.3D-01, -1.1D+00, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.621335 6 H s 131 -4.113331 8 H s
72 -4.073164 3 C s 43 3.552483 2 C s
141 2.199197 9 H s 91 -2.147360 4 H s
16 2.130192 1 C py 101 -2.089071 5 H s
74 -1.864739 3 C py 45 -1.804790 2 C py
Vector 20 Occ=0.000000D+00 E= 7.865976D-02
MO Center= -4.2D-01, 1.4D-01, -6.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.302670 2 C s 72 -11.529563 3 C s
14 -7.714965 1 C s 45 -5.111282 2 C py
121 4.540764 7 H s 15 -3.300794 1 C px
16 3.148518 1 C py 73 2.743447 3 C px
44 -2.474367 2 C px 111 2.099812 6 H s
Vector 21 Occ=0.000000D+00 E= 8.757364D-02
MO Center= 6.0D-01, -4.6D-01, 8.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.661067 4 H s 101 -1.665578 5 H s
75 1.104050 3 C pz 17 0.624338 1 C pz
71 -0.500483 3 C pz 100 -0.255037 5 H s
90 0.248943 4 H s 43 -0.238315 2 C s
72 0.200309 3 C s 73 -0.171061 3 C px
Vector 22 Occ=0.000000D+00 E= 9.304538D-02
MO Center= -7.8D-01, -1.4D-01, -6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.841658 1 C pz 46 -2.498700 2 C pz
91 2.092346 4 H s 101 -2.021213 5 H s
90 1.204513 4 H s 100 -1.175771 5 H s
75 0.654631 3 C pz 15 -0.493939 1 C px
43 0.254009 2 C s 13 0.230530 1 C pz
Vector 23 Occ=0.000000D+00 E= 9.834739D-02
MO Center= -3.7D-01, 1.1D+00, -7.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.287077 2 C s 14 -18.051159 1 C s
72 -11.980407 3 C s 45 -6.014356 2 C py
73 5.937987 3 C px 44 -5.691155 2 C px
121 5.382811 7 H s 15 -5.278669 1 C px
141 -4.776305 9 H s 131 3.739179 8 H s
Vector 24 Occ=0.000000D+00 E= 1.114616D-01
MO Center= 6.2D-01, -1.5D-01, 7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.535609 2 C s 14 -11.812291 1 C s
44 -5.713560 2 C px 72 -5.048932 3 C s
73 4.600500 3 C px 74 -2.640938 3 C py
111 2.403969 6 H s 121 2.390655 7 H s
45 -2.096771 2 C py 141 -2.015485 9 H s
Vector 25 Occ=0.000000D+00 E= 1.217987D-01
MO Center= -8.6D-01, 5.4D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.366090 1 C s 72 4.384054 3 C s
43 -3.807173 2 C s 111 -3.572349 6 H s
44 3.458518 2 C px 45 2.715919 2 C py
91 -2.584694 4 H s 101 -2.563023 5 H s
141 -2.267830 9 H s 121 -2.192398 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377535D-01
MO Center= 3.0D-01, 1.1D-01, 3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.780926 1 C s 72 -14.691945 3 C s
44 11.722438 2 C px 15 6.668239 1 C px
74 -5.999803 3 C py 121 -5.245064 7 H s
91 2.606697 4 H s 16 -2.494071 1 C py
101 2.505613 5 H s 131 -2.138815 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383166D-01
MO Center= 2.0D-01, -2.9D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.943219 1 C s 43 -7.041121 2 C s
72 -6.797283 3 C s 44 6.345720 2 C px
74 -5.042519 3 C py 131 -4.842533 8 H s
111 -3.636156 6 H s 121 3.039215 7 H s
15 2.966570 1 C px 141 2.252398 9 H s
Vector 28 Occ=0.000000D+00 E= 1.454752D-01
MO Center= -1.5D-01, 1.2D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.589834 4 H s 101 -4.498154 5 H s
17 2.837199 1 C pz 46 2.232889 2 C pz
75 -2.044521 3 C pz 72 1.509357 3 C s
43 -0.760401 2 C s 131 -0.760200 8 H s
42 -0.556517 2 C pz 111 0.460008 6 H s
Vector 29 Occ=0.000000D+00 E= 1.458835D-01
MO Center= 8.8D-01, -1.6D+00, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.121772 3 C s 43 -7.142245 2 C s
131 -6.748377 8 H s 111 4.191087 6 H s
68 -3.277976 3 C s 44 3.065517 2 C px
141 -2.644991 9 H s 74 -2.519123 3 C py
15 2.219613 1 C px 16 1.521810 1 C py
Vector 30 Occ=0.000000D+00 E= 1.598634D-01
MO Center= 7.4D-01, 3.1D-01, 7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.044582 2 C py 72 11.099051 3 C s
73 -9.802108 3 C px 121 -9.624103 7 H s
14 -9.515386 1 C s 141 9.105925 9 H s
131 -5.921687 8 H s 43 4.381161 2 C s
15 -3.447769 1 C px 16 -3.010408 1 C py
Vector 31 Occ=0.000000D+00 E= 1.669883D-01
MO Center= -4.8D-01, 3.0D-02, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.556701 3 C s 43 -38.523356 2 C s
45 17.421145 2 C py 44 -16.585519 2 C px
74 14.701629 3 C py 14 -12.926322 1 C s
111 -10.982495 6 H s 16 -8.491000 1 C py
131 7.696173 8 H s 15 -4.876425 1 C px
Vector 32 Occ=0.000000D+00 E= 1.876559D-01
MO Center= -1.2D+00, 1.0D+00, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.764885 4 H s 101 -2.711883 5 H s
90 -2.366267 4 H s 100 2.308976 5 H s
13 -1.899731 1 C pz 17 1.271754 1 C pz
46 -1.155011 2 C pz 75 0.945602 3 C pz
72 -0.564476 3 C s 42 0.560672 2 C pz
Vector 33 Occ=0.000000D+00 E= 1.964182D-01
MO Center= 1.7D-01, -2.7D-01, 5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.915967 3 C s 43 -17.606596 2 C s
14 -7.078398 1 C s 73 -6.770046 3 C px
44 -5.819825 2 C px 45 4.920499 2 C py
141 4.263226 9 H s 131 -3.188084 8 H s
74 2.925514 3 C py 110 -2.460499 6 H s
Vector 34 Occ=0.000000D+00 E= 2.083124D-01
MO Center= 1.5D-01, -2.6D-01, 3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.968032 1 C s 43 -26.883197 2 C s
44 16.750075 2 C px 15 10.271335 1 C px
74 -5.482441 3 C py 131 -4.067566 8 H s
68 3.876076 3 C s 72 -3.760055 3 C s
130 -3.526428 8 H s 45 -1.926871 2 C py
Vector 35 Occ=0.000000D+00 E= 2.247459D-01
MO Center= 3.3D-01, 4.9D-03, 5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.681870 2 C s 72 -58.656894 3 C s
45 -20.928266 2 C py 14 -19.410631 1 C s
74 -11.092442 3 C py 73 6.663042 3 C px
121 6.608746 7 H s 16 6.130401 1 C py
39 -4.447809 2 C s 15 -4.201272 1 C px
Vector 36 Occ=0.000000D+00 E= 2.614469D-01
MO Center= -3.1D-02, 2.5D-01, -1.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.414576 1 C s 44 15.318857 2 C px
72 -11.520501 3 C s 74 -7.033774 3 C py
121 -6.773981 7 H s 15 6.386249 1 C px
73 -6.334695 3 C px 131 -5.838011 8 H s
141 5.856687 9 H s 39 4.874704 2 C s
Vector 37 Occ=0.000000D+00 E= 2.913568D-01
MO Center= -1.2D+00, 2.9D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.315260 1 C s 72 -22.717346 3 C s
45 -8.797664 2 C py 10 7.757831 1 C s
73 6.962251 3 C px 90 -5.311810 4 H s
100 -5.306982 5 H s 39 -5.150363 2 C s
44 4.698992 2 C px 110 -4.420782 6 H s
Vector 38 Occ=0.000000D+00 E= 3.503846D-01
MO Center= 3.3D-01, -1.8D-01, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.305158 2 C s 14 -19.179936 1 C s
72 -16.681201 3 C s 45 -13.779693 2 C py
73 13.299697 3 C px 44 -12.176168 2 C px
121 8.896868 7 H s 141 -7.255398 9 H s
131 6.955977 8 H s 10 -5.606386 1 C s
Vector 39 Occ=0.000000D+00 E= 3.766881D-01
MO Center= 2.8D-01, -2.7D-01, 4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.029305 3 C s 68 8.635241 3 C s
39 -7.417004 2 C s 14 5.877765 1 C s
44 5.180303 2 C px 74 -4.376752 3 C py
43 4.277641 2 C s 41 3.891434 2 C py
70 3.902371 3 C py 45 -2.986646 2 C py
Vector 40 Occ=0.000000D+00 E= 4.060741D-01
MO Center= 2.9D-01, -1.7D-01, 4.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.351404 2 C s 68 -6.608961 3 C s
14 -5.981419 1 C s 72 -5.454012 3 C s
45 -4.047877 2 C py 44 -2.695952 2 C px
15 -2.485899 1 C px 121 2.240256 7 H s
64 2.223655 3 C s 39 -1.947765 2 C s
Vector 41 Occ=0.000000D+00 E= 4.347985D-01
MO Center= -1.3D+00, 1.1D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.803354 1 C pz 90 2.100935 4 H s
100 -2.028488 5 H s 91 1.469730 4 H s
101 -1.446528 5 H s 89 -1.150251 4 H s
99 1.144203 5 H s 13 -1.035043 1 C pz
46 -0.727528 2 C pz 42 0.502160 2 C pz
Vector 42 Occ=0.000000D+00 E= 4.383178D-01
MO Center= -8.4D-02, 1.6D-01, -1.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.989705 2 C s 14 -12.741443 1 C s
72 -8.657386 3 C s 10 -5.896205 1 C s
39 -5.014168 2 C s 74 -4.341754 3 C py
141 3.565703 9 H s 131 -3.445437 8 H s
130 -2.895887 8 H s 73 -2.617642 3 C px
Vector 43 Occ=0.000000D+00 E= 4.589596D-01
MO Center= 8.2D-01, 2.5D-01, 8.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.354152 1 C s 39 -6.613710 2 C s
121 -3.575769 7 H s 120 -3.476319 7 H s
72 3.079536 3 C s 44 3.048093 2 C px
10 2.803572 1 C s 45 2.742922 2 C py
43 2.338844 2 C s 140 -2.076375 9 H s
Vector 44 Occ=0.000000D+00 E= 4.769191D-01
MO Center= -8.7D-01, 2.3D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.439152 3 C s 43 9.971123 2 C s
45 -6.948732 2 C py 16 5.257512 1 C py
111 5.011222 6 H s 68 -4.789847 3 C s
74 -4.518529 3 C py 44 4.307613 2 C px
131 -4.126198 8 H s 10 -3.805073 1 C s
Vector 45 Occ=0.000000D+00 E= 5.052271D-01
MO Center= -5.8D-01, 3.4D-01, -1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.955440 1 C pz 100 -1.271455 5 H s
10 1.175987 1 C s 17 -1.045439 1 C pz
90 1.020196 4 H s 101 1.017902 5 H s
42 -0.925129 2 C pz 91 -0.907419 4 H s
46 0.897462 2 C pz 43 -0.765935 2 C s
Vector 46 Occ=0.000000D+00 E= 5.099330D-01
MO Center= 2.4D-01, -1.2D-01, -2.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.653882 1 C s 43 -13.350832 2 C s
72 11.069597 3 C s 39 -5.547816 2 C s
14 5.337405 1 C s 6 -4.289134 1 C s
130 -2.826236 8 H s 27 -2.355670 1 C dyy
120 2.339360 7 H s 29 -2.223814 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.282259D-01
MO Center= 5.5D-01, -1.6D-01, 8.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.966933 1 C pz 43 -0.813369 2 C s
72 0.752294 3 C s 17 -0.717996 1 C pz
101 0.682314 5 H s 91 -0.639260 4 H s
46 0.591905 2 C pz 84 -0.592054 3 C dxz
100 -0.588245 5 H s 90 0.537843 4 H s
Vector 48 Occ=0.000000D+00 E= 5.389168D-01
MO Center= 2.4D-01, -5.8D-01, 4.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.034441 3 C s 68 -11.357240 3 C s
39 9.050143 2 C s 43 -8.147634 2 C s
10 -4.682010 1 C s 64 3.593078 3 C s
44 -3.494662 2 C px 35 -3.048404 2 C s
14 -2.975338 1 C s 121 2.662422 7 H s
Vector 49 Occ=0.000000D+00 E= 5.530561D-01
MO Center= 6.6D-01, -1.8D-02, 7.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.954033 2 C s 72 -12.673585 3 C s
10 6.984850 1 C s 68 -6.393802 3 C s
14 -4.084870 1 C s 45 -3.677754 2 C py
140 3.672058 9 H s 39 -3.620040 2 C s
74 -2.722216 3 C py 6 -2.323007 1 C s
Vector 50 Occ=0.000000D+00 E= 5.599922D-01
MO Center= 1.3D-02, -1.9D-01, -6.3D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.268339 1 C pz 91 -1.968845 4 H s
101 1.928024 5 H s 90 1.800512 4 H s
100 -1.693274 5 H s 71 1.324860 3 C pz
17 -0.968635 1 C pz 67 -0.674888 3 C pz
75 -0.651994 3 C pz 28 0.626698 1 C dyz
Vector 51 Occ=0.000000D+00 E= 5.628234D-01
MO Center= -7.2D-01, 6.4D-01, -8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.047841 1 C s 44 8.192328 2 C px
72 -7.909174 3 C s 10 5.700187 1 C s
39 4.364883 2 C s 68 4.216303 3 C s
43 -4.125554 2 C s 15 4.101036 1 C px
74 -3.385334 3 C py 100 -2.623905 5 H s
Vector 52 Occ=0.000000D+00 E= 5.867203D-01
MO Center= -5.5D-01, -5.8D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.898789 2 C s 72 -15.339950 3 C s
10 -10.602117 1 C s 45 -5.708178 2 C py
14 -5.511182 1 C s 68 4.877744 3 C s
110 4.514888 6 H s 39 -3.483057 2 C s
6 2.916574 1 C s 131 2.457208 8 H s
Vector 53 Occ=0.000000D+00 E= 6.004744D-01
MO Center= -3.9D-02, 1.9D-01, 1.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.177041 5 H s 91 -2.141196 4 H s
13 2.101356 1 C pz 71 -1.370272 3 C pz
42 1.336844 2 C pz 46 -1.204739 2 C pz
17 -1.179608 1 C pz 90 1.100925 4 H s
100 -1.096142 5 H s 75 1.090043 3 C pz
Vector 54 Occ=0.000000D+00 E= 6.080815D-01
MO Center= -2.4D-01, 1.7D-01, -3.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.406530 2 C s 72 -20.161983 3 C s
39 -15.819642 2 C s 10 10.743899 1 C s
45 -6.313079 2 C py 68 4.061365 3 C s
35 3.914965 2 C s 14 -3.849552 1 C s
11 3.427999 1 C px 15 -3.388493 1 C px
Vector 55 Occ=0.000000D+00 E= 6.409940D-01
MO Center= 4.6D-01, 6.6D-02, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.827655 1 C pz 100 -1.110304 5 H s
42 -1.089835 2 C pz 90 1.083717 4 H s
46 0.566949 2 C pz 71 0.452863 3 C pz
89 0.453675 4 H s 99 -0.449021 5 H s
147 0.439804 9 H pz 75 -0.419664 3 C pz
Vector 56 Occ=0.000000D+00 E= 6.756180D-01
MO Center= 5.0D-01, -9.8D-02, 8.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.288387 1 C pz 42 -1.270746 2 C pz
14 1.204213 1 C s 43 -0.868612 2 C s
44 0.794404 2 C px 46 0.701838 2 C pz
28 0.689855 1 C dyz 73 -0.657981 3 C px
89 0.601531 4 H s 99 -0.567055 5 H s
Vector 57 Occ=0.000000D+00 E= 6.881143D-01
MO Center= 8.1D-01, -2.5D-01, 9.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.712281 1 C s 43 -16.364061 2 C s
44 11.230734 2 C px 73 -9.045273 3 C px
45 8.783834 2 C py 72 8.182753 3 C s
120 -6.450172 7 H s 121 -5.920954 7 H s
130 -5.785835 8 H s 131 -4.553882 8 H s
Vector 58 Occ=0.000000D+00 E= 7.046935D-01
MO Center= -8.6D-01, 2.5D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.015106 1 C s 10 -10.114057 1 C s
72 -8.702509 3 C s 43 -7.789269 2 C s
44 5.093077 2 C px 15 4.573132 1 C px
40 -4.579637 2 C px 45 -4.061464 2 C py
11 -4.036050 1 C px 73 3.744007 3 C px
Vector 59 Occ=0.000000D+00 E= 7.248329D-01
MO Center= 7.2D-01, -2.0D-01, 9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.771243 3 C s 43 22.715249 2 C s
39 -15.736368 2 C s 68 15.587956 3 C s
45 -7.639357 2 C py 74 -6.869673 3 C py
41 6.775199 2 C py 70 6.629712 3 C py
44 5.853300 2 C px 40 -5.298251 2 C px
Vector 60 Occ=0.000000D+00 E= 7.809510D-01
MO Center= -2.0D-01, 3.7D-01, -4.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.524692 1 C s 72 -4.482015 3 C s
41 3.875319 2 C py 43 -3.603962 2 C s
45 -2.970074 2 C py 68 2.845303 3 C s
119 -2.299522 7 H s 12 -2.134033 1 C py
39 2.119328 2 C s 44 1.896221 2 C px
Vector 61 Occ=0.000000D+00 E= 8.010171D-01
MO Center= 2.9D-01, -2.5D-01, 4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.545058 2 C s 10 -5.047715 1 C s
69 4.193201 3 C px 72 4.181962 3 C s
40 -3.840646 2 C px 43 -3.821923 2 C s
68 -3.798020 3 C s 41 -3.573580 2 C py
73 -2.880024 3 C px 45 2.417587 2 C py
Vector 62 Occ=0.000000D+00 E= 8.577237D-01
MO Center= -1.4D+00, 3.8D-01, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.696696 6 H pz 96 0.676559 4 H py
106 -0.657752 5 H py 42 0.394640 2 C pz
86 -0.374877 3 C dyz 107 0.357445 5 H pz
97 0.332618 4 H pz 84 0.324115 3 C dxz
71 -0.228496 3 C pz 127 -0.158001 7 H pz
Vector 63 Occ=0.000000D+00 E= 9.140613D-01
MO Center= 1.0D+00, -9.6D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.135544 1 C s 69 3.763604 3 C px
40 -3.680611 2 C px 43 -3.417107 2 C s
44 2.912779 2 C px 70 2.236040 3 C py
39 1.921407 2 C s 72 -1.894508 3 C s
139 -1.827223 9 H s 11 -1.528188 1 C px
Vector 64 Occ=0.000000D+00 E= 9.325616D-01
MO Center= 1.3D-01, 1.0D-01, 1.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.141480 2 C pz 71 -1.112592 3 C pz
86 -0.903794 3 C dyz 10 -0.839925 1 C s
147 0.830389 9 H pz 57 -0.622156 2 C dyz
40 -0.598912 2 C px 72 -0.578859 3 C s
13 -0.568654 1 C pz 95 0.571330 4 H px
Vector 65 Occ=0.000000D+00 E= 9.412519D-01
MO Center= 3.0D-01, -4.1D-02, 4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.871385 1 C s 72 6.266254 3 C s
40 5.806625 2 C px 39 -5.627503 2 C s
11 3.210882 1 C px 45 3.160945 2 C py
14 -1.950569 1 C s 120 -1.859673 7 H s
69 -1.616028 3 C px 43 -1.463453 2 C s
Vector 66 Occ=0.000000D+00 E= 1.006244D+00
MO Center= 2.7D-01, -3.3D-01, 4.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.398213 1 C dyz 89 0.966441 4 H s
99 -0.967679 5 H s 137 -0.904228 8 H pz
71 0.864977 3 C pz 13 0.788123 1 C pz
26 -0.772452 1 C dxz 86 -0.773092 3 C dyz
147 -0.713922 9 H pz 57 0.643229 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.013072D+00
MO Center= 4.4D-01, 1.4D-01, 4.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.704388 2 C pz 71 -1.234027 3 C pz
127 -1.192597 7 H pz 137 0.855608 8 H pz
13 -0.799156 1 C pz 84 0.616414 3 C dxz
26 -0.593541 1 C dxz 28 0.449727 1 C dyz
90 -0.431908 4 H s 117 0.422646 6 H pz
Vector 68 Occ=0.000000D+00 E= 1.055181D+00
MO Center= -5.0D-02, -5.3D-03, -7.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.977470 2 C s 10 -8.050602 1 C s
41 -4.493052 2 C py 35 -3.732469 2 C s
43 -2.804519 2 C s 6 2.705817 1 C s
68 -2.612203 3 C s 58 -2.387915 2 C dzz
72 2.321622 3 C s 27 2.219413 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.096269D+00
MO Center= -7.7D-01, 3.5D-02, -8.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.236092 2 C s 72 -6.446660 3 C s
14 -4.453854 1 C s 39 -3.887208 2 C s
45 -3.862808 2 C py 12 -3.565902 1 C py
16 2.476904 1 C py 68 -2.431899 3 C s
41 2.339998 2 C py 111 2.298127 6 H s
Vector 70 Occ=0.000000D+00 E= 1.106866D+00
MO Center= -2.3D-01, -1.6D-01, -1.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.590017 1 C pz 89 1.782586 4 H s
99 -1.735539 5 H s 28 1.553488 1 C dyz
86 1.499957 3 C dyz 42 -1.383018 2 C pz
84 -1.377489 3 C dxz 17 -1.076665 1 C pz
26 -0.913648 1 C dxz 91 -0.709701 4 H s
Vector 71 Occ=0.000000D+00 E= 1.135505D+00
MO Center= 2.3D-02, -2.3D-01, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.292111 1 C s 43 -5.628951 2 C s
68 4.238276 3 C s 40 -3.799183 2 C px
70 3.658494 3 C py 44 2.805510 2 C px
41 2.709878 2 C py 35 -2.345597 2 C s
12 -2.126313 1 C py 10 -2.086839 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161972D+00
MO Center= -3.4D-01, -7.0D-02, -4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.826769 1 C pz 84 1.478419 3 C dxz
26 1.265544 1 C dxz 55 1.019946 2 C dxz
90 0.915597 4 H s 100 -0.916042 5 H s
42 -0.907532 2 C pz 147 -0.773523 9 H pz
117 -0.759552 6 H pz 101 0.718017 5 H s
Vector 73 Occ=0.000000D+00 E= 1.174437D+00
MO Center= -8.7D-01, 2.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.209206 2 C s 72 -5.397483 3 C s
10 -4.867781 1 C s 11 -3.964069 1 C px
35 2.845883 2 C s 56 2.465748 2 C dyy
64 -2.355792 3 C s 14 -2.288245 1 C s
41 -2.132086 2 C py 53 1.830549 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.194874D+00
MO Center= -2.9D-01, 1.2D-01, -2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.577274 1 C s 68 4.284890 3 C s
12 -2.801015 1 C py 39 -2.770180 2 C s
64 -2.182331 3 C s 45 2.165840 2 C py
82 -1.986937 3 C dxx 120 -1.863458 7 H s
72 1.781251 3 C s 14 1.737461 1 C s
Vector 75 Occ=0.000000D+00 E= 1.245301D+00
MO Center= -3.0D-01, 1.0D-01, -3.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.028392 3 C dyz 13 -1.769149 1 C pz
55 -1.473986 2 C dxz 57 1.419932 2 C dyz
26 1.368458 1 C dxz 89 -0.931486 4 H s
117 0.885328 6 H pz 99 0.845720 5 H s
71 0.605203 3 C pz 84 -0.575388 3 C dxz
Vector 76 Occ=0.000000D+00 E= 1.248961D+00
MO Center= 3.3D-01, 2.8D-02, 4.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.842105 3 C s 64 -4.322988 3 C s
39 -4.082830 2 C s 69 -3.218700 3 C px
85 -2.939887 3 C dyy 87 -2.792250 3 C dzz
82 -2.745939 3 C dxx 41 2.670648 2 C py
10 -2.427693 1 C s 29 2.045366 1 C dzz
Vector 77 Occ=0.000000D+00 E= 1.298101D+00
MO Center= 3.2D-01, -1.1D-01, 4.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.156365 3 C s 72 -7.669812 3 C s
10 -6.682308 1 C s 43 6.087469 2 C s
39 -5.156984 2 C s 40 -3.690096 2 C px
11 -3.422778 1 C px 70 3.240477 3 C py
41 2.599678 2 C py 35 2.233412 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302226D+00
MO Center= -3.6D-01, 7.7D-01, -5.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.000843 1 C s 40 7.262530 2 C px
72 6.602843 3 C s 68 -6.257033 3 C s
43 -4.577014 2 C s 41 -2.109327 2 C py
70 -2.108419 3 C py 11 2.085818 1 C px
44 -1.964549 2 C px 45 1.823943 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386576D+00
MO Center= -1.1D-02, 3.6D-02, 6.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.363478 2 C s 43 -17.890339 2 C s
72 13.921588 3 C s 68 -8.533463 3 C s
41 -4.473670 2 C py 35 -4.142779 2 C s
58 -3.698085 2 C dzz 45 3.353394 2 C py
56 -3.023341 2 C dyy 74 2.985443 3 C py
Vector 80 Occ=0.000000D+00 E= 1.391180D+00
MO Center= -5.1D-01, 4.8D-01, -6.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.530150 1 C pz 57 1.935211 2 C dyz
90 1.753246 4 H s 100 -1.743880 5 H s
84 -1.627195 3 C dxz 89 1.552537 4 H s
99 -1.507755 5 H s 9 1.358209 1 C pz
97 1.052491 4 H pz 55 0.995466 2 C dxz
Vector 81 Occ=0.000000D+00 E= 1.412147D+00
MO Center= -4.4D-01, 1.7D-01, -4.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.762690 3 C s 43 -4.775914 2 C s
10 -3.186765 1 C s 109 -2.918961 6 H s
44 -2.873949 2 C px 27 2.737217 1 C dyy
74 2.372246 3 C py 6 2.353989 1 C s
12 -2.302736 1 C py 24 2.115363 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.426876D+00
MO Center= 3.7D-01, 1.0D-01, 4.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.362306 3 C s 72 -4.603688 3 C s
43 4.136506 2 C s 70 3.864834 3 C py
41 3.650750 2 C py 10 -2.597112 1 C s
83 -2.481114 3 C dxy 39 -2.231378 2 C s
129 2.179149 8 H s 40 -1.940438 2 C px
Vector 83 Occ=0.000000D+00 E= 1.442070D+00
MO Center= -8.4D-01, 9.2D-02, -1.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.398565 1 C dyz 99 -2.438292 5 H s
89 2.417282 4 H s 57 -2.284296 2 C dyz
13 1.957823 1 C pz 55 1.528857 2 C dxz
86 -1.400096 3 C dyz 9 1.138709 1 C pz
26 1.094148 1 C dxz 117 1.095908 6 H pz
Vector 84 Occ=0.000000D+00 E= 1.450680D+00
MO Center= -3.9D-01, -2.8D-01, -3.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.573583 1 C s 39 -7.206107 2 C s
72 -5.242094 3 C s 43 4.862035 2 C s
29 -4.739685 1 C dzz 6 -4.231827 1 C s
68 3.754938 3 C s 24 -3.527908 1 C dxx
44 2.436793 2 C px 99 2.283313 5 H s
Vector 85 Occ=0.000000D+00 E= 1.478514D+00
MO Center= 5.5D-01, -4.1D-01, 7.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.625162 3 C s 10 9.046966 1 C s
72 -7.269093 3 C s 39 -6.397499 2 C s
85 -4.790740 3 C dyy 64 -4.166651 3 C s
35 3.644436 2 C s 6 -3.542671 1 C s
27 -3.084637 1 C dyy 82 -3.001874 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511849D+00
MO Center= 6.0D-01, -1.1D+00, 1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.128813 1 C s 68 7.341661 3 C s
43 -6.377464 2 C s 44 5.957731 2 C px
130 -3.858882 8 H s 39 -3.613239 2 C s
10 3.577948 1 C s 73 -3.209305 3 C px
45 3.002540 2 C py 121 -2.856088 7 H s
Vector 87 Occ=0.000000D+00 E= 1.523873D+00
MO Center= -3.2D-01, 3.0D-01, -4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.210145 1 C dxz 55 2.754737 2 C dxz
89 -2.594398 4 H s 99 2.578021 5 H s
13 -1.825315 1 C pz 84 -1.526574 3 C dxz
28 -1.401649 1 C dyz 9 -1.339382 1 C pz
86 -1.258080 3 C dyz 97 -1.232152 4 H pz
Vector 88 Occ=0.000000D+00 E= 1.529864D+00
MO Center= 9.4D-01, 3.0D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.312633 2 C s 39 10.207957 2 C s
14 7.712669 1 C s 72 6.230514 3 C s
45 5.573028 2 C py 73 -5.085017 3 C px
44 4.683073 2 C px 120 -4.558542 7 H s
121 -3.109076 7 H s 140 2.938053 9 H s
Vector 89 Occ=0.000000D+00 E= 1.558194D+00
MO Center= -5.6D-01, -6.6D-02, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.079024 1 C s 43 -8.330947 2 C s
10 7.841115 1 C s 72 3.866623 3 C s
39 3.027269 2 C s 110 -2.898840 6 H s
129 2.583765 8 H s 68 -2.540355 3 C s
139 -2.472800 9 H s 24 -2.188497 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.597338D+00
MO Center= -8.7D-01, 1.6D-01, -9.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.438362 1 C s 72 -8.026005 3 C s
6 6.220825 1 C s 27 4.224917 1 C dyy
10 -3.692159 1 C s 29 3.560891 1 C dzz
89 -3.236239 4 H s 99 -3.191514 5 H s
45 -3.016630 2 C py 11 -2.885171 1 C px
Vector 91 Occ=0.000000D+00 E= 1.725733D+00
MO Center= -2.4D-01, 5.0D-01, -3.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.184808 1 C s 43 -5.181669 2 C s
54 5.160015 2 C dxy 25 4.487803 1 C dxy
10 -4.082579 1 C s 39 4.064013 2 C s
109 -3.514146 6 H s 56 -3.007524 2 C dyy
6 2.974290 1 C s 64 2.798851 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860035D+00
MO Center= 1.8D-01, 3.8D-02, 2.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.654019 7 H s 56 -6.924117 2 C dyy
82 6.430267 3 C dxx 10 -6.327537 1 C s
139 -6.260303 9 H s 54 -5.597732 2 C dxy
72 -3.916300 3 C s 43 3.762436 2 C s
35 -3.736098 2 C s 64 2.601030 3 C s
Vector 93 Occ=0.000000D+00 E= 2.000567D+00
MO Center= 3.8D-01, -2.5D-02, 4.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.630311 3 C s 14 6.590223 1 C s
53 -6.602595 2 C dxx 129 -6.321734 8 H s
6 6.147109 1 C s 10 -5.982947 1 C s
85 5.922691 3 C dyy 43 -5.590474 2 C s
82 5.571864 3 C dxx 35 -4.871345 2 C s
Vector 94 Occ=0.000000D+00 E= 2.572546D+00
MO Center= -9.3D-01, 4.2D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.412138 5 H s 89 2.398851 4 H s
13 1.547393 1 C pz 17 -1.069505 1 C pz
88 -0.978907 4 H s 98 0.981352 5 H s
101 0.813001 5 H s 91 -0.803360 4 H s
9 0.751820 1 C pz 97 0.667787 4 H pz
Vector 95 Occ=0.000000D+00 E= 2.684665D+00
MO Center= -1.0D+00, -1.7D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.694771 2 C s 109 3.748490 6 H s
68 -3.602685 3 C s 10 -3.001347 1 C s
139 -2.859214 9 H s 12 2.400859 1 C py
82 2.373853 3 C dxx 35 -2.097990 2 C s
41 -2.076561 2 C py 64 2.053312 3 C s
Vector 96 Occ=0.000000D+00 E= 2.741869D+00
MO Center= 5.4D-01, 6.7D-02, 5.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.262457 7 H s 129 -3.349243 8 H s
39 3.148651 2 C s 35 -2.856103 2 C s
56 -2.697080 2 C dyy 68 -2.330447 3 C s
72 2.204574 3 C s 64 2.118983 3 C s
41 -2.068612 2 C py 6 1.944704 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761754D+00
MO Center= 3.1D-01, 9.4D-02, 3.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.449420 5 H s 89 1.430172 4 H s
38 1.108666 2 C pz 67 0.958704 3 C pz
34 -0.906379 2 C pz 13 0.897433 1 C pz
26 -0.791434 1 C dxz 63 -0.776314 3 C pz
42 -0.659382 2 C pz 9 0.644198 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.811200D+00
MO Center= 4.7D-01, -2.6D-01, 6.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.390775 3 C s 139 3.503523 9 H s
14 -3.356592 1 C s 129 3.292473 8 H s
43 -2.739164 2 C s 68 -2.457996 3 C s
45 2.166261 2 C py 99 -2.163193 5 H s
89 -2.126866 4 H s 41 -1.862819 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898575D+00
MO Center= 7.2D-01, -3.3D-01, 9.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.283697 2 C pz 67 -1.259352 3 C pz
63 0.894257 3 C pz 34 -0.859301 2 C pz
86 -0.747432 3 C dyz 84 0.570379 3 C dxz
57 -0.549965 2 C dyz 26 -0.519937 1 C dxz
80 0.401872 3 C dyz 71 0.359947 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.940518D+00
MO Center= 6.5D-01, -4.1D-01, 8.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.966238 9 H s 69 -2.938606 3 C px
6 -2.689265 1 C s 109 2.586301 6 H s
39 -2.380992 2 C s 53 2.119785 2 C dxx
35 1.997229 2 C s 64 -1.917883 3 C s
119 -1.869812 7 H s 40 1.837193 2 C px
Vector 101 Occ=0.000000D+00 E= 3.051510D+00
MO Center= -3.0D-01, 8.0D-02, -1.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.081130 1 C s 43 -4.743815 2 C s
129 3.855558 8 H s 64 -3.750630 3 C s
99 3.372533 5 H s 6 -3.335872 1 C s
89 3.240125 4 H s 85 -3.001634 3 C dyy
109 2.769008 6 H s 82 -2.558673 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113925D+00
MO Center= -2.7D-01, 2.4D-01, -4.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.905870 4 H s 99 -1.673789 5 H s
13 1.422329 1 C pz 28 0.884736 1 C dyz
78 -0.820252 3 C dxz 51 -0.803156 2 C dyz
9 0.722371 1 C pz 22 -0.626660 1 C dyz
57 0.584074 2 C dyz 26 -0.555184 1 C dxz
Vector 103 Occ=0.000000D+00 E= 3.153780D+00
MO Center= -9.6D-02, -3.5D-02, -9.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.973490 1 C s 99 -1.954347 5 H s
119 -1.784308 7 H s 40 1.445241 2 C px
53 1.406192 2 C dxx 35 1.392816 2 C s
89 -1.234191 4 H s 39 -1.199960 2 C s
12 1.142636 1 C py 139 1.061136 9 H s
Vector 104 Occ=0.000000D+00 E= 3.159120D+00
MO Center= 5.0D-01, -3.6D-01, 8.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.341433 4 H s 10 -1.169962 1 C s
80 -1.161845 3 C dyz 26 -0.958530 1 C dxz
49 -0.774930 2 C dxz 13 0.683500 1 C pz
119 0.648138 7 H s 86 0.615710 3 C dyz
35 -0.555321 2 C s 53 -0.557495 2 C dxx
Vector 105 Occ=0.000000D+00 E= 3.172701D+00
MO Center= 3.9D-01, -2.4D-01, 5.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.331758 3 C s 43 2.141135 2 C s
68 -2.140231 3 C s 82 1.918461 3 C dxx
139 -1.882487 9 H s 54 1.619015 2 C dxy
72 -1.431376 3 C s 39 -1.395459 2 C s
83 1.236064 3 C dxy 87 1.107096 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.213900D+00
MO Center= -4.4D-02, 1.5D-01, 1.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.246005 1 C s 40 3.326147 2 C px
119 -2.462621 7 H s 41 2.081588 2 C py
109 -1.992019 6 H s 70 -1.685471 3 C py
69 -1.561909 3 C px 14 -1.533451 1 C s
11 1.384965 1 C px 85 -1.215722 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.219112D+00
MO Center= -3.4D-01, 1.1D-01, -6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.114684 1 C dxz 28 -1.076837 1 C dyz
99 0.967751 5 H s 78 -0.922126 3 C dxz
20 -0.895499 1 C dxz 57 0.756948 2 C dyz
89 -0.755399 4 H s 10 -0.685924 1 C s
22 0.607760 1 C dyz 51 -0.563636 2 C dyz
Vector 108 Occ=0.000000D+00 E= 3.241710D+00
MO Center= -2.0D-01, -7.3D-02, -1.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.630521 3 C s 43 -2.851431 2 C s
41 2.165567 2 C py 25 -1.954966 1 C dxy
72 1.857298 3 C s 69 -1.799205 3 C px
14 1.775156 1 C s 109 1.499926 6 H s
39 -1.485178 2 C s 83 -1.481090 3 C dxy
Vector 109 Occ=0.000000D+00 E= 3.391983D+00
MO Center= 4.2D-01, -2.4D-01, 6.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.992529 1 C s 40 4.901492 2 C px
72 4.616237 3 C s 39 -3.014109 2 C s
43 -2.733858 2 C s 11 2.718992 1 C px
45 2.363994 2 C py 68 -2.230847 3 C s
70 -1.789373 3 C py 119 -1.760341 7 H s
Vector 110 Occ=0.000000D+00 E= 3.415265D+00
MO Center= -1.7D-01, 2.7D-01, -3.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.253130 1 C s 9 -1.057713 1 C pz
26 1.055470 1 C dxz 57 -1.057522 2 C dyz
49 1.005277 2 C dxz 72 0.874839 3 C s
55 -0.765791 2 C dxz 40 0.758235 2 C px
28 0.754159 1 C dyz 22 -0.725577 1 C dyz
Vector 111 Occ=0.000000D+00 E= 3.444465D+00
MO Center= 6.5D-02, 1.3D-01, 8.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.167183 3 C s 68 -4.019560 3 C s
43 -3.782399 2 C s 44 -2.662663 2 C px
89 2.541975 4 H s 99 2.475075 5 H s
41 -2.381012 2 C py 6 -2.309444 1 C s
39 2.171080 2 C s 74 1.984361 3 C py
Vector 112 Occ=0.000000D+00 E= 3.483160D+00
MO Center= 1.2D-01, -2.4D-01, 2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.030089 9 H s 64 -1.844085 3 C s
65 -1.843716 3 C px 82 -1.765122 3 C dxx
145 -1.628904 9 H px 25 1.537426 1 C dxy
14 -1.350324 1 C s 41 -1.328186 2 C py
39 1.304343 2 C s 72 1.006491 3 C s
Vector 113 Occ=0.000000D+00 E= 3.528314D+00
MO Center= -3.4D-01, 2.3D-01, -3.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.669747 1 C dxz 55 1.555506 2 C dxz
28 1.390722 1 C dyz 13 1.351766 1 C pz
42 -1.089178 2 C pz 20 -1.003099 1 C dxz
22 -0.942295 1 C dyz 84 -0.780623 3 C dxz
49 -0.769672 2 C dxz 78 0.692994 3 C dxz
Vector 114 Occ=0.000000D+00 E= 3.539032D+00
MO Center= -1.7D-01, 2.6D-02, -1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.456001 6 H s 129 -3.398534 8 H s
64 3.188176 3 C s 85 2.352596 3 C dyy
139 -2.080212 9 H s 8 1.994866 1 C py
68 -1.908460 3 C s 12 1.783081 1 C py
82 1.761093 3 C dxx 6 -1.736047 1 C s
Vector 115 Occ=0.000000D+00 E= 3.586607D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.384105 5 H s 9 3.352158 1 C pz
89 3.341997 4 H s 28 2.847929 1 C dyz
13 2.528613 1 C pz 5 -1.309094 1 C pz
26 -1.223953 1 C dxz 97 1.181224 4 H pz
107 0.985932 5 H pz 105 -0.887810 5 H px
Vector 116 Occ=0.000000D+00 E= 3.604756D+00
MO Center= 1.3D-01, -3.1D-02, 1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.146372 2 C s 43 -2.761608 2 C s
119 -2.301285 7 H s 53 2.144630 2 C dxx
11 -1.943332 1 C px 66 -1.916147 3 C py
35 1.831163 2 C s 14 1.598056 1 C s
70 -1.517170 3 C py 109 -1.518834 6 H s
Vector 117 Occ=0.000000D+00 E= 3.667886D+00
MO Center= -1.3D-01, -1.1D-02, -5.9D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.818937 2 C s 43 -4.619648 2 C s
64 -4.341193 3 C s 129 4.160900 8 H s
85 -3.566079 3 C dyy 53 3.090567 2 C dxx
139 3.004140 9 H s 82 -2.935181 3 C dxx
14 2.709202 1 C s 109 2.656201 6 H s
Vector 118 Occ=0.000000D+00 E= 3.674808D+00
MO Center= 4.4D-01, -8.3D-02, 5.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.237460 2 C dyz 55 1.228964 2 C dxz
51 1.087582 2 C dyz 49 -1.072123 2 C dxz
86 -1.068799 3 C dyz 80 0.905480 3 C dyz
71 -0.798220 3 C pz 26 0.756597 1 C dxz
28 0.681245 1 C dyz 39 -0.538315 2 C s
Vector 119 Occ=0.000000D+00 E= 3.748183D+00
MO Center= 1.7D-01, 7.8D-02, 1.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.860075 2 C dxy 83 -3.338191 3 C dxy
72 -2.802817 3 C s 14 2.480859 1 C s
37 2.376602 2 C py 119 -2.284356 7 H s
66 2.150735 3 C py 129 1.988622 8 H s
25 1.840129 1 C dxy 68 1.789114 3 C s
Vector 120 Occ=0.000000D+00 E= 3.799275D+00
MO Center= -1.4D+00, 3.8D-01, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.696002 6 H pz 93 -0.630479 4 H py
103 0.594176 5 H py 117 -0.537692 6 H pz
106 -0.466587 5 H py 96 0.450738 4 H py
57 0.442433 2 C dyz 104 -0.387679 5 H pz
94 -0.360352 4 H pz 51 -0.336129 2 C dyz
Vector 121 Occ=0.000000D+00 E= 3.812288D+00
MO Center= 7.0D-02, -1.8D-01, 2.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.665202 8 H s 139 2.527822 9 H s
14 2.324792 1 C s 44 2.285282 2 C px
40 -2.145732 2 C px 6 -2.132392 1 C s
83 -2.091140 3 C dxy 29 -2.016923 1 C dzz
56 -1.886393 2 C dyy 65 -1.639812 3 C px
Vector 122 Occ=0.000000D+00 E= 3.829192D+00
MO Center= 3.8D-01, -2.7D-01, 5.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.664424 7 H s 139 -4.383673 9 H s
82 4.041992 3 C dxx 54 -3.449275 2 C dxy
56 -3.361854 2 C dyy 65 2.225388 3 C px
37 -1.864718 2 C py 35 -1.843548 2 C s
68 -1.761109 3 C s 145 1.517881 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935313D+00
MO Center= 7.7D-01, 6.5D-02, 8.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.705399 7 H pz 55 0.671672 2 C dxz
144 0.656259 9 H pz 127 -0.568509 7 H pz
134 0.507050 8 H pz 49 -0.502985 2 C dxz
86 -0.471779 3 C dyz 147 -0.460057 9 H pz
137 -0.450418 8 H pz 80 0.368142 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.945003D+00
MO Center= -9.0D-01, 1.7D-01, -9.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.885113 1 C dxz 9 -0.698101 1 C pz
92 -0.666873 4 H px 102 0.608104 5 H px
134 0.603185 8 H pz 20 -0.567111 1 C dxz
99 0.535211 5 H s 107 -0.505938 5 H pz
89 -0.481341 4 H s 95 0.482618 4 H px
Vector 125 Occ=0.000000D+00 E= 3.995331D+00
MO Center= 1.3D+00, -4.8D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.933863 3 C dxz 144 -0.886567 9 H pz
78 0.870728 3 C dxz 147 0.793963 9 H pz
43 0.776055 2 C s 14 -0.442010 1 C s
86 -0.405719 3 C dyz 57 0.397923 2 C dyz
72 -0.398354 3 C s 124 0.358603 7 H pz
Vector 126 Occ=0.000000D+00 E= 3.996402D+00
MO Center= 7.6D-01, -5.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.620079 2 C s 14 -1.800323 1 C s
10 -1.256796 1 C s 72 -1.105783 3 C s
56 1.021382 2 C dyy 53 -0.913084 2 C dxx
12 0.822963 1 C py 143 -0.824833 9 H py
54 0.740841 2 C dxy 110 0.739399 6 H s
Vector 127 Occ=0.000000D+00 E= 4.009669D+00
MO Center= -6.4D-01, 3.5D-01, -8.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.181361 3 C s 43 -2.765152 2 C s
45 2.137588 2 C py 68 -1.969433 3 C s
40 1.690276 2 C px 10 1.662891 1 C s
39 1.642390 2 C s 54 -1.618573 2 C dxy
73 -1.300929 3 C px 56 -1.221734 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.018652D+00
MO Center= 3.8D-01, -6.0D-02, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.809783 2 C dyz 124 0.752661 7 H pz
134 -0.742857 8 H pz 127 -0.688592 7 H pz
51 -0.661093 2 C dyz 137 0.625849 8 H pz
86 0.565362 3 C dyz 28 -0.542506 1 C dyz
80 -0.525294 3 C dyz 9 -0.364247 1 C pz
Vector 129 Occ=0.000000D+00 E= 4.056121D+00
MO Center= -4.8D-01, 1.8D-01, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.289496 1 C s 39 -3.116330 2 C s
72 -3.058951 3 C s 68 1.529992 3 C s
129 -1.514833 8 H s 36 -1.305649 2 C px
109 -1.266156 6 H s 119 1.257948 7 H s
44 1.224533 2 C px 7 -1.171848 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114508D+00
MO Center= -1.3D+00, 3.9D-02, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.950612 1 C dyz 114 0.929071 6 H pz
13 0.922600 1 C pz 117 -0.907971 6 H pz
22 0.623947 1 C dyz 9 -0.581440 1 C pz
20 0.563475 1 C dxz 26 -0.534238 1 C dxz
42 -0.416031 2 C pz 93 0.406596 4 H py
Vector 131 Occ=0.000000D+00 E= 4.131126D+00
MO Center= -1.3D+00, 7.6D-01, -1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.385941 2 C s 12 1.192373 1 C py
119 1.111522 7 H s 10 -1.014302 1 C s
72 -1.012659 3 C s 54 -0.958089 2 C dxy
27 0.925630 1 C dyy 41 -0.838039 2 C py
56 -0.725882 2 C dyy 8 -0.705749 1 C py
Vector 132 Occ=0.000000D+00 E= 4.152966D+00
MO Center= -3.7D-01, -9.9D-02, -3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.468597 2 C s 119 3.404243 7 H s
43 -3.202024 2 C s 10 -2.930497 1 C s
56 -2.885609 2 C dyy 14 2.816294 1 C s
35 -2.471821 2 C s 82 1.990933 3 C dxx
64 1.864395 3 C s 54 -1.847675 2 C dxy
Vector 133 Occ=0.000000D+00 E= 4.202279D+00
MO Center= 5.7D-01, -5.1D-01, 8.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.762047 3 C s 39 -3.433507 2 C s
72 -3.211528 3 C s 43 2.999007 2 C s
64 -1.982361 3 C s 70 1.849851 3 C py
10 -1.674618 1 C s 40 -1.604435 2 C px
35 1.583800 2 C s 56 1.567044 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.271983D+00
MO Center= -3.7D-01, 6.7D-01, -5.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.634394 3 C s 39 -3.152482 2 C s
41 2.374194 2 C py 14 2.036087 1 C s
72 -1.871433 3 C s 53 1.860707 2 C dxx
85 -1.578864 3 C dyy 54 -1.296301 2 C dxy
10 1.238356 1 C s 129 1.201800 8 H s
Vector 135 Occ=0.000000D+00 E= 4.443923D+00
MO Center= 2.4D-03, 5.3D-02, 2.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.669450 1 C s 39 3.211953 2 C s
139 2.763963 9 H s 43 -2.542579 2 C s
68 -2.313582 3 C s 119 -2.182918 7 H s
82 -2.096700 3 C dxx 129 1.802120 8 H s
54 1.343538 2 C dxy 64 -1.315449 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643671D+00
MO Center= 7.3D-01, -3.4D-01, 9.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.352883 1 C s 43 -3.772855 2 C s
129 -2.451072 8 H s 85 2.027285 3 C dyy
53 -2.011148 2 C dxx 44 1.928038 2 C px
35 -1.917699 2 C s 68 1.925283 3 C s
139 -1.877806 9 H s 6 1.718332 1 C s
Vector 137 Occ=0.000000D+00 E= 4.914237D+00
MO Center= 6.2D-02, 3.6D-01, 3.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.244311 1 C s 53 -2.172187 2 C dxx
10 -1.912127 1 C s 139 -1.911587 9 H s
24 1.739092 1 C dxx 7 1.665622 1 C px
36 1.530231 2 C px 82 1.427990 3 C dxx
64 1.414756 3 C s 29 1.379377 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.050044D+00
MO Center= -1.4D+00, 7.0D-01, -1.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.410112 1 C pz 22 1.209315 1 C dyz
20 -0.926791 1 C dxz 89 0.868635 4 H s
99 -0.862644 5 H s 94 0.782723 4 H pz
104 0.655689 5 H pz 90 -0.550407 4 H s
100 0.535497 5 H s 55 0.465269 2 C dxz
Vector 139 Occ=0.000000D+00 E= 5.064218D+00
MO Center= 3.6D-01, -7.4D-01, 7.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.845777 2 C px 14 1.805062 1 C s
73 -1.243037 3 C px 66 1.189014 3 C py
130 -1.119470 8 H s 74 -1.015598 3 C py
140 0.942494 9 H s 77 -0.822280 3 C dxy
129 0.786661 8 H s 133 0.785328 8 H py
Vector 140 Occ=0.000000D+00 E= 5.184848D+00
MO Center= 3.8D-01, -8.5D-02, 4.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.045634 2 C s 54 -2.777971 2 C dxy
37 -2.631973 2 C py 66 -2.385866 3 C py
72 -2.367282 3 C s 119 2.139939 7 H s
83 1.827203 3 C dxy 139 -1.597853 9 H s
39 -1.553403 2 C s 65 1.533704 3 C px
Vector 141 Occ=0.000000D+00 E= 5.225349D+00
MO Center= -3.7D-01, -3.8D-02, -3.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.619751 2 C dyy 119 -2.334957 7 H s
82 -2.077204 3 C dxx 54 2.052151 2 C dxy
35 1.636374 2 C s 72 1.622728 3 C s
43 -1.489605 2 C s 8 1.422725 1 C py
45 1.391317 2 C py 64 -1.381702 3 C s
Vector 142 Occ=0.000000D+00 E= 8.655500D+00
MO Center= 7.0D-01, -2.1D-01, 8.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.397735 2 C s 64 -5.378944 3 C s
39 -4.751493 2 C s 35 -4.430430 2 C s
68 -3.484901 3 C s 14 -2.772885 1 C s
72 -2.432853 3 C s 76 2.294885 3 C dxx
79 2.265567 3 C dyy 81 2.271155 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812846D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.166971 1 C s 6 6.664095 1 C s
21 -3.165219 1 C dyy 23 -3.174737 1 C dzz
18 -3.130977 1 C dxx 27 -2.503695 1 C dyy
24 -2.395861 1 C dxx 29 -2.400470 1 C dzz
43 -2.260503 2 C s 14 1.890202 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948730D+00
MO Center= 6.2D-01, -1.6D-01, 7.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.761638 2 C s 68 -5.900580 3 C s
35 4.403887 2 C s 64 -4.260790 3 C s
43 -3.767103 2 C s 72 3.782954 3 C s
50 -2.317090 2 C dyy 52 -2.306713 2 C dzz
47 -2.273040 2 C dxx 79 2.192942 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465934D+01
MO Center= 6.8D-01, -2.6D-01, 8.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.237159 2 C s 64 -5.103121 3 C s
39 -4.996329 2 C s 68 -4.775982 3 C s
35 -3.391801 2 C s 14 -3.335841 1 C s
60 3.342091 3 C s 31 2.808898 2 C s
72 -2.252902 3 C s 53 2.009516 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532674D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.682962 1 C s 6 5.675610 1 C s
2 -4.380247 1 C s 39 -3.623397 2 C s
27 -2.770685 1 C dyy 23 -2.690291 1 C dzz
21 -2.670412 1 C dyy 18 -2.628850 1 C dxx
24 -2.613945 1 C dxx 29 -2.580633 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561389D+01
MO Center= 5.9D-01, -1.3D-01, 7.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.811776 2 C s 68 -6.679012 3 C s
43 -5.512796 2 C s 72 4.902013 3 C s
35 4.168505 2 C s 64 -3.649304 3 C s
31 -3.352217 2 C s 60 3.011578 3 C s
53 -2.489383 2 C dxx 58 -2.265035 2 C dzz
center of mass
--------------
x = 0.05059925 y = -0.00360994 z = 0.01294631
moments of inertia (a.u.)
------------------
69.410246035779 59.889502650863 -18.730088273615
59.889502650863 164.957499279645 8.447220333010
-18.730088273615 8.447220333010 218.616744820612
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.136847 -0.058280 -0.058280 -0.020287
1 0 1 0 0.093776 0.045533 0.045533 0.002710
1 0 0 1 -0.021704 -0.091051 -0.091051 0.160398
2 2 0 0 -14.574142 -58.028121 -58.028121 101.482100
2 1 1 0 0.018420 17.902901 17.902901 -35.787381
2 1 0 1 0.196252 -5.790654 -5.790654 11.777560
2 0 2 0 -14.232683 -28.941862 -28.941862 43.651042
2 0 1 1 -0.071355 2.570335 2.570335 -5.212025
2 0 0 2 -16.394709 -11.675920 -11.675920 6.957132
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219159 0.719095 -0.262795 0.000013 -0.000202 -0.000353
2 C 0.592996 0.664825 0.054556 -0.000112 0.000176 0.001250
3 C 1.986985 -1.409876 0.272525 -0.000128 -0.000084 -0.000121
4 H -2.753508 1.671602 -2.015567 -0.000289 -0.000096 -0.000034
5 H -3.111576 1.768628 1.275253 0.000398 0.000064 -0.000006
6 H -3.013155 -1.180246 -0.297923 0.000048 0.000101 -0.000242
7 H 1.531717 2.489376 0.083965 0.000060 -0.000100 -0.000340
8 H 1.144154 -3.275122 0.244039 0.000008 0.000067 -0.000017
9 H 4.017151 -1.315790 0.484914 0.000003 0.000075 -0.000135
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.07 |
----------------------------------------
| WALL | 0.01 | 0.07 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -117.95308854 -1.6D-05 0.00031 0.00011 0.02025 0.04713 16.1
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49785 -0.00010
2 Stretch 1 4 1.09285 0.00006
3 Stretch 1 5 1.09266 -0.00014
4 Stretch 1 6 1.08953 -0.00011
5 Stretch 2 3 1.32771 -0.00014
6 Stretch 2 7 1.08592 -0.00007
7 Stretch 3 8 1.08324 -0.00007
8 Stretch 3 9 1.08133 -0.00001
9 Bend 1 2 3 125.28076 -0.00005
10 Bend 1 2 7 116.04251 0.00006
11 Bend 2 1 4 111.16537 0.00025
12 Bend 2 1 5 110.83179 -0.00031
13 Bend 2 1 6 111.55285 0.00003
14 Bend 2 3 8 121.56766 0.00001
15 Bend 2 3 9 121.53029 -0.00005
16 Bend 3 2 7 118.67338 -0.00001
17 Bend 4 1 5 106.61470 0.00002
18 Bend 4 1 6 108.13229 -0.00014
19 Bend 5 1 6 108.35668 0.00015
20 Bend 8 3 9 116.90203 0.00004
21 Torsion 1 2 3 8 -0.35555 -0.00007
22 Torsion 1 2 3 9 179.58280 -0.00013
23 Torsion 3 2 1 4 -120.84634 0.00005
24 Torsion 3 2 1 5 120.76921 0.00007
25 Torsion 3 2 1 6 -0.06657 0.00006
26 Torsion 4 1 2 7 58.47624 -0.00009
27 Torsion 5 1 2 7 -59.90822 -0.00008
28 Torsion 6 1 2 7 179.25600 -0.00008
29 Torsion 7 2 3 8 -179.66183 0.00008
30 Torsion 7 2 3 9 0.27652 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Time after variat. SCF: 16.3
Time prior to 1st pass: 16.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530916061 -1.89D+02 1.66D-05 4.57D-06 16.6
d= 0,ls=0.0,diis 2 -117.9530922041 -5.98D-07 6.99D-06 1.02D-06 16.9
Total DFT energy = -117.953092204086
One electron energy = -297.144120391460
Coulomb energy = 126.834483470257
Exchange-Corr. energy = -18.508493405092
Nuclear repulsion energy = 70.865038122210
Numeric. integr. density = 23.999995062963
Total iterative time = 0.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017950D+01
MO Center= 3.1D-01, 3.5D-01, 2.8D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564847 2 C s 31 0.452884 2 C s
39 0.068692 2 C s 43 -0.057885 2 C s
72 0.035927 3 C s 35 0.029847 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016984D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452963 1 C s
10 0.059283 1 C s 6 0.035740 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016297D+01
MO Center= 1.1D+00, -7.5D-01, 1.4D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564863 3 C s 60 0.452970 3 C s
68 0.057691 3 C s 64 0.036871 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911791D-01
MO Center= 7.8D-02, 6.2D-02, 9.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343913 2 C s 64 0.256066 3 C s
6 0.252906 1 C s 39 0.139959 2 C s
31 -0.128687 2 C s 68 0.098021 3 C s
60 -0.096572 3 C s 2 -0.093544 1 C s
30 -0.086662 2 C s 10 0.079697 1 C s
Vector 5 Occ=2.000000D+00 E=-6.899215D-01
MO Center= -2.6D-01, 1.2D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341857 1 C s 64 -0.307088 3 C s
10 0.148688 1 C s 2 -0.126076 1 C s
68 -0.118470 3 C s 36 -0.112079 2 C px
60 0.110485 3 C s 1 -0.084116 1 C s
89 0.082911 4 H s 99 0.082872 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579403D-01
MO Center= 3.8D-01, -8.0D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300827 2 C s 64 -0.232655 3 C s
119 0.140396 7 H s 39 0.132511 2 C s
6 -0.129902 1 C s 129 -0.116686 8 H s
66 0.115008 3 C py 118 0.114566 7 H s
68 -0.110330 3 C s 31 -0.101641 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717856D-01
MO Center= 4.5D-01, -6.8D-02, 5.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204281 3 C px 139 0.171770 9 H s
37 0.158994 2 C py 61 0.150949 3 C px
8 0.126857 1 C py 138 0.125178 9 H s
119 0.121870 7 H s 33 0.117559 2 C py
69 0.097549 3 C px 7 -0.092085 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268359D-01
MO Center= 2.1D-02, -3.9D-01, 1.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225861 3 C py 129 -0.182030 8 H s
36 0.175979 2 C px 62 0.166095 3 C py
7 -0.159698 1 C px 109 0.132973 6 H s
128 -0.125216 8 H s 32 0.123420 2 C px
37 -0.121081 2 C py 70 0.117678 3 C py
Vector 9 Occ=2.000000D+00 E=-4.171319D-01
MO Center= -1.2D+00, 5.7D-01, -1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276107 1 C pz 5 0.196861 1 C pz
99 0.196623 5 H s 89 -0.194761 4 H s
13 0.165747 1 C pz 98 0.138186 5 H s
88 -0.136751 4 H s 38 0.107538 2 C pz
100 0.089554 5 H s 90 -0.089068 4 H s
Vector 10 Occ=2.000000D+00 E=-3.770062D-01
MO Center= -5.5D-01, 1.1D-01, -6.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.227008 1 C py 109 -0.181606 6 H s
4 0.163657 1 C py 65 -0.152693 3 C px
12 0.150324 1 C py 37 -0.133388 2 C py
89 0.124169 4 H s 108 -0.124751 6 H s
99 0.121292 5 H s 139 -0.117003 9 H s
Vector 11 Occ=2.000000D+00 E=-3.502499D-01
MO Center= 3.5D-01, -6.1D-02, 4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178177 1 C px 119 -0.176107 7 H s
36 -0.170710 2 C px 129 -0.146188 8 H s
139 0.138674 9 H s 118 -0.130249 7 H s
37 -0.127026 2 C py 3 0.123272 1 C px
65 0.123522 3 C px 32 -0.117133 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631286D-01
MO Center= 5.3D-01, -1.7D-01, 6.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274693 3 C pz 38 0.252846 2 C pz
71 0.235994 3 C pz 42 0.210047 2 C pz
63 0.183466 3 C pz 34 0.167442 2 C pz
99 -0.095421 5 H s 89 0.094516 4 H s
100 -0.079431 5 H s 9 -0.078520 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.699500D-03
MO Center= -6.1D-01, 5.3D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.168933 1 C s 43 -3.719133 2 C s
72 2.460352 3 C s 44 1.839119 2 C px
121 -1.659440 7 H s 45 1.297452 2 C py
91 -1.034864 4 H s 101 -1.029822 5 H s
131 -1.030552 8 H s 111 -0.979618 6 H s
Vector 14 Occ=0.000000D+00 E= 8.703062D-04
MO Center= 5.7D-01, -3.2D-01, 9.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.862699 2 C pz 75 -0.812200 3 C pz
101 -0.485467 5 H s 91 0.442226 4 H s
42 0.427088 2 C pz 71 -0.357311 3 C pz
38 0.276320 2 C pz 67 -0.225269 3 C pz
34 0.184951 2 C pz 63 -0.152438 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.556379D-02
MO Center= 4.8D-01, 3.1D-01, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.069706 1 C s 121 2.230005 7 H s
43 -1.886751 2 C s 141 1.802382 9 H s
111 -1.647150 6 H s 72 -1.582522 3 C s
45 -0.830697 2 C py 73 -0.644455 3 C px
101 -0.639941 5 H s 91 -0.633703 4 H s
Vector 16 Occ=0.000000D+00 E= 1.734307D-02
MO Center= 4.9D-01, -1.1D+00, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.097581 3 C s 43 -4.399859 2 C s
131 -2.548835 8 H s 141 -1.151266 9 H s
91 1.029002 4 H s 101 1.009260 5 H s
121 0.974840 7 H s 73 -0.544637 3 C px
45 0.535517 2 C py 15 0.481258 1 C px
Vector 17 Occ=0.000000D+00 E= 3.504440D-02
MO Center= -1.3D+00, 1.5D+00, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.476150 5 H s 91 3.447655 4 H s
17 1.594830 1 C pz 46 -0.494215 2 C pz
15 -0.179826 1 C px 71 0.153113 3 C pz
43 0.128120 2 C s 72 -0.112576 3 C s
99 0.093984 5 H s 89 -0.093450 4 H s
Vector 18 Occ=0.000000D+00 E= 4.483396D-02
MO Center= 7.3D-01, -7.9D-02, 8.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.686497 9 H s 121 5.357048 7 H s
131 4.311531 8 H s 73 3.809688 3 C px
45 -3.153023 2 C py 44 -2.836375 2 C px
74 2.244025 3 C py 43 -2.102569 2 C s
91 -1.538347 4 H s 101 -1.495690 5 H s
Vector 19 Occ=0.000000D+00 E= 5.574781D-02
MO Center= -9.3D-01, -1.1D+00, -7.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.617902 6 H s 131 -4.113969 8 H s
72 -4.065041 3 C s 43 3.545467 2 C s
141 2.201507 9 H s 91 -2.143463 4 H s
16 2.128238 1 C py 101 -2.090883 5 H s
74 -1.863514 3 C py 45 -1.800488 2 C py
Vector 20 Occ=0.000000D+00 E= 7.865288D-02
MO Center= -4.2D-01, 1.4D-01, -6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.307488 2 C s 72 -11.535302 3 C s
14 -7.714315 1 C s 45 -5.114106 2 C py
121 4.541798 7 H s 15 -3.301374 1 C px
16 3.149966 1 C py 73 2.745867 3 C px
44 -2.474109 2 C px 111 2.100458 6 H s
Vector 21 Occ=0.000000D+00 E= 8.756943D-02
MO Center= 6.0D-01, -4.6D-01, 7.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.665072 4 H s 101 -1.666158 5 H s
75 1.102301 3 C pz 17 0.631133 1 C pz
71 -0.500472 3 C pz 43 -0.310914 2 C s
100 -0.257398 5 H s 90 0.249912 4 H s
72 0.245935 3 C s 73 -0.193821 3 C px
Vector 22 Occ=0.000000D+00 E= 9.304034D-02
MO Center= -7.8D-01, -1.4D-01, -7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.842824 1 C pz 46 -2.500805 2 C pz
91 2.086713 4 H s 101 -2.023576 5 H s
90 1.201130 4 H s 100 -1.178835 5 H s
75 0.651265 3 C pz 15 -0.485203 1 C px
13 0.230528 1 C pz 42 0.209992 2 C pz
Vector 23 Occ=0.000000D+00 E= 9.833202D-02
MO Center= -3.7D-01, 1.1D+00, -6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.259530 2 C s 14 -18.039278 1 C s
72 -11.961350 3 C s 45 -6.006780 2 C py
73 5.933998 3 C px 44 -5.687945 2 C px
121 5.379176 7 H s 15 -5.279716 1 C px
141 -4.776871 9 H s 131 3.741350 8 H s
Vector 24 Occ=0.000000D+00 E= 1.114617D-01
MO Center= 6.2D-01, -1.5D-01, 7.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.554216 2 C s 14 -11.817185 1 C s
44 -5.714085 2 C px 72 -5.056433 3 C s
73 4.606145 3 C px 74 -2.643130 3 C py
111 2.399287 6 H s 121 2.391438 7 H s
45 -2.097966 2 C py 141 -2.022287 9 H s
Vector 25 Occ=0.000000D+00 E= 1.217870D-01
MO Center= -8.6D-01, 5.4D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.365321 1 C s 72 4.385345 3 C s
43 -3.814602 2 C s 111 -3.572687 6 H s
44 3.456556 2 C px 45 2.714577 2 C py
91 -2.585205 4 H s 101 -2.565792 5 H s
141 -2.263852 9 H s 121 -2.190810 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377537D-01
MO Center= 3.0D-01, 1.1D-01, 3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.796151 1 C s 72 -14.686415 3 C s
44 11.727936 2 C px 15 6.670770 1 C px
74 -5.997282 3 C py 121 -5.249066 7 H s
91 2.589449 4 H s 101 2.520439 5 H s
16 -2.497298 1 C py 131 -2.136315 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383145D-01
MO Center= 2.0D-01, -2.8D-01, 3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.949556 1 C s 43 -7.051833 2 C s
72 -6.796776 3 C s 44 6.344661 2 C px
74 -5.038029 3 C py 131 -4.836760 8 H s
111 -3.636715 6 H s 121 3.043960 7 H s
15 2.967489 1 C px 141 2.249311 9 H s
Vector 28 Occ=0.000000D+00 E= 1.454635D-01
MO Center= -1.5D-01, 1.2D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.592702 4 H s 101 -4.496928 5 H s
17 2.837521 1 C pz 46 2.232558 2 C pz
75 -2.041083 3 C pz 72 1.400388 3 C s
131 -0.710927 8 H s 43 -0.690374 2 C s
42 -0.556990 2 C pz 111 0.453809 6 H s
Vector 29 Occ=0.000000D+00 E= 1.458795D-01
MO Center= 8.8D-01, -1.6D+00, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.105572 3 C s 43 -7.137639 2 C s
131 -6.755808 8 H s 111 4.189430 6 H s
68 -3.278985 3 C s 44 3.080703 2 C px
141 -2.643894 9 H s 74 -2.530077 3 C py
15 2.224709 1 C px 16 1.521035 1 C py
Vector 30 Occ=0.000000D+00 E= 1.598442D-01
MO Center= 7.4D-01, 3.1D-01, 7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.162396 3 C s 45 11.064544 2 C py
73 -9.804025 3 C px 121 -9.620920 7 H s
14 -9.513450 1 C s 141 9.101287 9 H s
131 -5.912113 8 H s 43 4.317802 2 C s
15 -3.450501 1 C px 16 -3.019633 1 C py
Vector 31 Occ=0.000000D+00 E= 1.669834D-01
MO Center= -4.7D-01, 2.8D-02, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.536382 3 C s 43 -38.522851 2 C s
45 17.406602 2 C py 44 -16.588013 2 C px
74 14.699129 3 C py 14 -12.914256 1 C s
111 -10.973873 6 H s 16 -8.484291 1 C py
131 7.698229 8 H s 15 -4.868707 1 C px
Vector 32 Occ=0.000000D+00 E= 1.876391D-01
MO Center= -1.2D+00, 1.0D+00, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.771375 4 H s 101 -2.706861 5 H s
90 -2.368427 4 H s 100 2.308062 5 H s
13 -1.899979 1 C pz 17 1.271489 1 C pz
46 -1.156131 2 C pz 75 0.939491 3 C pz
42 0.561037 2 C pz 72 -0.454525 3 C s
Vector 33 Occ=0.000000D+00 E= 1.963795D-01
MO Center= 1.7D-01, -2.7D-01, 4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.902208 3 C s 43 -17.589138 2 C s
14 -7.086211 1 C s 73 -6.773586 3 C px
44 -5.817416 2 C px 45 4.919568 2 C py
141 4.268930 9 H s 131 -3.193223 8 H s
74 2.920363 3 C py 110 -2.458969 6 H s
Vector 34 Occ=0.000000D+00 E= 2.083042D-01
MO Center= 1.5D-01, -2.6D-01, 3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.931233 1 C s 43 -26.778473 2 C s
44 16.753754 2 C px 15 10.264790 1 C px
74 -5.498837 3 C py 131 -4.068337 8 H s
68 3.873734 3 C s 72 -3.850036 3 C s
130 -3.526874 8 H s 45 -1.964133 2 C py
Vector 35 Occ=0.000000D+00 E= 2.247050D-01
MO Center= 3.3D-01, 4.5D-03, 4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.718192 2 C s 72 -58.657989 3 C s
45 -20.924365 2 C py 14 -19.453635 1 C s
74 -11.082951 3 C py 73 6.669437 3 C px
121 6.607189 7 H s 16 6.129751 1 C py
39 -4.444543 2 C s 15 -4.216722 1 C px
Vector 36 Occ=0.000000D+00 E= 2.613859D-01
MO Center= -3.1D-02, 2.5D-01, -1.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.399249 1 C s 44 15.316583 2 C px
72 -11.468214 3 C s 74 -7.023910 3 C py
121 -6.781990 7 H s 15 6.388091 1 C px
73 -6.343278 3 C px 131 -5.837880 8 H s
141 5.859062 9 H s 39 4.879786 2 C s
Vector 37 Occ=0.000000D+00 E= 2.913074D-01
MO Center= -1.2D+00, 2.9D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.342585 1 C s 72 -22.731875 3 C s
45 -8.798125 2 C py 10 7.752114 1 C s
73 6.950766 3 C px 90 -5.309248 4 H s
100 -5.309861 5 H s 39 -5.142233 2 C s
44 4.724781 2 C px 110 -4.421583 6 H s
Vector 38 Occ=0.000000D+00 E= 3.503725D-01
MO Center= 3.4D-01, -1.8D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.320598 2 C s 14 -19.184299 1 C s
72 -16.683908 3 C s 45 -13.781881 2 C py
73 13.308442 3 C px 44 -12.177970 2 C px
121 8.897564 7 H s 141 -7.262211 9 H s
131 6.957159 8 H s 10 -5.601201 1 C s
Vector 39 Occ=0.000000D+00 E= 3.766729D-01
MO Center= 2.8D-01, -2.7D-01, 4.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.045360 3 C s 68 8.632281 3 C s
39 -7.409599 2 C s 14 5.879736 1 C s
44 5.190644 2 C px 74 -4.385482 3 C py
43 4.292046 2 C s 41 3.890597 2 C py
70 3.901005 3 C py 45 -2.987093 2 C py
Vector 40 Occ=0.000000D+00 E= 4.060397D-01
MO Center= 2.9D-01, -1.7D-01, 4.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.361997 2 C s 68 -6.605833 3 C s
14 -5.986312 1 C s 72 -5.466585 3 C s
45 -4.054221 2 C py 44 -2.694913 2 C px
15 -2.483508 1 C px 121 2.242560 7 H s
64 2.222471 3 C s 39 -1.947514 2 C s
Vector 41 Occ=0.000000D+00 E= 4.347975D-01
MO Center= -1.3D+00, 1.1D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.805703 1 C pz 100 -2.082270 5 H s
90 2.049231 4 H s 91 1.463204 4 H s
101 -1.451208 5 H s 99 1.157315 5 H s
89 -1.136076 4 H s 13 -1.028109 1 C pz
46 -0.726628 2 C pz 42 0.502453 2 C pz
Vector 42 Occ=0.000000D+00 E= 4.382796D-01
MO Center= -8.5D-02, 1.6D-01, -3.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.996092 2 C s 14 -12.753882 1 C s
72 -8.682086 3 C s 10 -5.908963 1 C s
39 -4.998549 2 C s 74 -4.337901 3 C py
141 3.562929 9 H s 131 -3.438360 8 H s
130 -2.891510 8 H s 73 -2.608859 3 C px
Vector 43 Occ=0.000000D+00 E= 4.589616D-01
MO Center= 8.2D-01, 2.5D-01, 8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.338826 1 C s 39 -6.621826 2 C s
121 -3.575879 7 H s 120 -3.475626 7 H s
72 3.066133 3 C s 44 3.046669 2 C px
10 2.790758 1 C s 45 2.740429 2 C py
43 2.368691 2 C s 140 -2.073009 9 H s
Vector 44 Occ=0.000000D+00 E= 4.768905D-01
MO Center= -8.8D-01, 2.3D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.464336 3 C s 43 9.996283 2 C s
45 -6.955602 2 C py 16 5.259050 1 C py
111 5.010860 6 H s 68 -4.790478 3 C s
74 -4.517876 3 C py 44 4.306914 2 C px
131 -4.121855 8 H s 10 -3.812539 1 C s
Vector 45 Occ=0.000000D+00 E= 5.052139D-01
MO Center= -5.8D-01, 3.5D-01, -3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.956736 1 C pz 100 -1.231027 5 H s
90 1.065547 4 H s 17 -1.054574 1 C pz
101 0.988751 5 H s 91 -0.945865 4 H s
42 -0.935602 2 C pz 46 0.899483 2 C pz
10 0.696712 1 C s 55 0.589864 2 C dxz
Vector 46 Occ=0.000000D+00 E= 5.098676D-01
MO Center= 2.4D-01, -1.2D-01, 1.5D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.677442 1 C s 43 -13.344297 2 C s
72 11.069694 3 C s 39 -5.567248 2 C s
14 5.332736 1 C s 6 -4.296901 1 C s
130 -2.835547 8 H s 27 -2.359141 1 C dyy
120 2.346789 7 H s 29 -2.229553 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.282326D-01
MO Center= 5.6D-01, -1.6D-01, 7.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.965908 1 C pz 17 -0.723085 1 C pz
101 0.680157 5 H s 91 -0.644471 4 H s
46 0.593824 2 C pz 84 -0.592488 3 C dxz
100 -0.571282 5 H s 90 0.554444 4 H s
43 -0.537823 2 C s 72 0.537783 3 C s
Vector 48 Occ=0.000000D+00 E= 5.389140D-01
MO Center= 2.4D-01, -5.8D-01, 4.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.026075 3 C s 68 -11.356423 3 C s
39 9.046710 2 C s 43 -8.135373 2 C s
10 -4.693417 1 C s 64 3.593647 3 C s
44 -3.494652 2 C px 35 -3.047593 2 C s
14 -2.978764 1 C s 121 2.662387 7 H s
Vector 49 Occ=0.000000D+00 E= 5.530390D-01
MO Center= 6.6D-01, -1.7D-02, 7.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.937460 2 C s 72 -12.672641 3 C s
10 6.991580 1 C s 68 -6.389338 3 C s
14 -4.065875 1 C s 45 -3.674818 2 C py
140 3.669697 9 H s 39 -3.619576 2 C s
74 -2.719434 3 C py 6 -2.325102 1 C s
Vector 50 Occ=0.000000D+00 E= 5.599842D-01
MO Center= 1.4D-02, -1.9D-01, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.271070 1 C pz 91 -1.981895 4 H s
101 1.914893 5 H s 90 1.819975 4 H s
100 -1.671882 5 H s 71 1.325643 3 C pz
17 -0.970925 1 C pz 67 -0.674770 3 C pz
75 -0.652825 3 C pz 28 0.626082 1 C dyz
Vector 51 Occ=0.000000D+00 E= 5.627662D-01
MO Center= -7.2D-01, 6.4D-01, -7.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.043903 1 C s 44 8.185594 2 C px
72 -7.874612 3 C s 10 5.693743 1 C s
39 4.373830 2 C s 68 4.218426 3 C s
43 -4.159254 2 C s 15 4.100873 1 C px
74 -3.377291 3 C py 100 -2.634690 5 H s
Vector 52 Occ=0.000000D+00 E= 5.866791D-01
MO Center= -5.5D-01, -5.8D-01, -4.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.900893 2 C s 72 -15.334929 3 C s
10 -10.592589 1 C s 45 -5.707389 2 C py
14 -5.518830 1 C s 68 4.880475 3 C s
110 4.512760 6 H s 39 -3.492974 2 C s
6 2.914725 1 C s 131 2.463465 8 H s
Vector 53 Occ=0.000000D+00 E= 6.004415D-01
MO Center= -3.8D-02, 1.9D-01, 4.9D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.171603 5 H s 91 -2.146497 4 H s
13 2.104362 1 C pz 71 -1.370775 3 C pz
42 1.336628 2 C pz 46 -1.207034 2 C pz
17 -1.184548 1 C pz 90 1.113522 4 H s
75 1.093002 3 C pz 100 -1.084763 5 H s
Vector 54 Occ=0.000000D+00 E= 6.079878D-01
MO Center= -2.4D-01, 1.7D-01, -3.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.387731 2 C s 72 -20.146857 3 C s
39 -15.806024 2 C s 10 10.741929 1 C s
45 -6.304301 2 C py 68 4.057127 3 C s
35 3.912841 2 C s 14 -3.839578 1 C s
11 3.429281 1 C px 15 -3.390194 1 C px
Vector 55 Occ=0.000000D+00 E= 6.409668D-01
MO Center= 4.6D-01, 6.6D-02, 6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.833956 1 C pz 100 -1.112735 5 H s
42 -1.086426 2 C pz 90 1.082470 4 H s
46 0.566438 2 C pz 89 0.452945 4 H s
71 0.449919 3 C pz 99 -0.450822 5 H s
147 0.439540 9 H pz 75 -0.420799 3 C pz
Vector 56 Occ=0.000000D+00 E= 6.755909D-01
MO Center= 5.0D-01, -9.8D-02, 7.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.281797 1 C pz 42 -1.275343 2 C pz
14 0.940837 1 C s 28 0.690859 1 C dyz
46 0.686116 2 C pz 43 -0.680993 2 C s
44 0.601337 2 C px 89 0.598806 4 H s
99 -0.569693 5 H s 127 0.527985 7 H pz
Vector 57 Occ=0.000000D+00 E= 6.880213D-01
MO Center= 8.1D-01, -2.5D-01, 9.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.727936 1 C s 43 -16.397520 2 C s
44 11.244344 2 C px 73 -9.064136 3 C px
45 8.799449 2 C py 72 8.203741 3 C s
120 -6.460209 7 H s 121 -5.928595 7 H s
130 -5.795874 8 H s 131 -4.560016 8 H s
Vector 58 Occ=0.000000D+00 E= 7.046407D-01
MO Center= -8.6D-01, 2.5D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.026420 1 C s 10 -10.113405 1 C s
72 -8.704607 3 C s 43 -7.791886 2 C s
44 5.104790 2 C px 15 4.574577 1 C px
40 -4.580271 2 C px 45 -4.060282 2 C py
11 -4.036267 1 C px 73 3.739017 3 C px
Vector 59 Occ=0.000000D+00 E= 7.247528D-01
MO Center= 7.2D-01, -2.0D-01, 8.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.782394 3 C s 43 22.730528 2 C s
39 -15.736005 2 C s 68 15.584702 3 C s
45 -7.641295 2 C py 74 -6.871087 3 C py
41 6.774685 2 C py 70 6.626569 3 C py
44 5.855335 2 C px 40 -5.296630 2 C px
Vector 60 Occ=0.000000D+00 E= 7.809731D-01
MO Center= -2.0D-01, 3.7D-01, -3.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.525839 1 C s 72 -4.477219 3 C s
41 3.874173 2 C py 43 -3.608106 2 C s
45 -2.967461 2 C py 68 2.846772 3 C s
119 -2.297557 7 H s 12 -2.134011 1 C py
39 2.125332 2 C s 44 1.900304 2 C px
Vector 61 Occ=0.000000D+00 E= 8.008891D-01
MO Center= 2.9D-01, -2.5D-01, 4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.542982 2 C s 10 -5.053076 1 C s
69 4.192485 3 C px 72 4.181638 3 C s
40 -3.842987 2 C px 43 -3.817432 2 C s
68 -3.798636 3 C s 41 -3.576782 2 C py
73 -2.878549 3 C px 45 2.418221 2 C py
Vector 62 Occ=0.000000D+00 E= 8.576828D-01
MO Center= -1.4D+00, 3.8D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.696956 6 H pz 96 0.677176 4 H py
106 -0.657159 5 H py 42 0.394920 2 C pz
86 -0.374472 3 C dyz 107 0.356276 5 H pz
97 0.333474 4 H pz 84 0.323922 3 C dxz
71 -0.227486 3 C pz 127 -0.158290 7 H pz
Vector 63 Occ=0.000000D+00 E= 9.141791D-01
MO Center= 1.0D+00, -9.6D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.139670 1 C s 69 3.766942 3 C px
40 -3.689155 2 C px 43 -3.417967 2 C s
44 2.914226 2 C px 70 2.235372 3 C py
39 1.936717 2 C s 72 -1.903072 3 C s
139 -1.829533 9 H s 11 -1.535661 1 C px
Vector 64 Occ=0.000000D+00 E= 9.324539D-01
MO Center= 1.2D-01, 1.0D-01, 1.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.159823 2 C pz 71 -1.117378 3 C pz
86 -0.906633 3 C dyz 147 0.832092 9 H pz
57 -0.622985 2 C dyz 10 -0.586103 1 C s
13 -0.559330 1 C pz 95 0.560050 4 H px
17 0.547565 1 C pz 55 -0.515351 2 C dxz
Vector 65 Occ=0.000000D+00 E= 9.412236D-01
MO Center= 3.0D-01, -4.3D-02, 3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.887624 1 C s 72 6.281351 3 C s
40 5.814118 2 C px 39 -5.633161 2 C s
11 3.215143 1 C px 45 3.171514 2 C py
14 -1.934886 1 C s 120 -1.862279 7 H s
69 -1.614515 3 C px 43 -1.481544 2 C s
Vector 66 Occ=0.000000D+00 E= 1.006300D+00
MO Center= 2.7D-01, -3.4D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.398753 1 C dyz 89 0.968580 4 H s
99 -0.966425 5 H s 137 -0.906364 8 H pz
71 0.870847 3 C pz 13 0.790350 1 C pz
26 -0.770643 1 C dxz 86 -0.772518 3 C dyz
147 -0.715073 9 H pz 57 0.643197 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.013050D+00
MO Center= 4.4D-01, 1.5D-01, 4.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.702852 2 C pz 71 -1.230821 3 C pz
127 -1.193499 7 H pz 137 0.852951 8 H pz
13 -0.796764 1 C pz 84 0.617712 3 C dxz
26 -0.595310 1 C dxz 28 0.453793 1 C dyz
90 -0.430237 4 H s 117 0.423036 6 H pz
Vector 68 Occ=0.000000D+00 E= 1.055021D+00
MO Center= -4.9D-02, -5.4D-03, -6.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.983999 2 C s 10 -8.050838 1 C s
41 -4.499130 2 C py 35 -3.733128 2 C s
43 -2.808990 2 C s 6 2.705983 1 C s
68 -2.620932 3 C s 58 -2.387601 2 C dzz
72 2.329035 3 C s 27 2.217822 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.096218D+00
MO Center= -7.7D-01, 3.5D-02, -8.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.239693 2 C s 72 -6.451100 3 C s
14 -4.458705 1 C s 39 -3.875111 2 C s
45 -3.864416 2 C py 12 -3.564469 1 C py
16 2.477310 1 C py 68 -2.432038 3 C s
41 2.336643 2 C py 111 2.297979 6 H s
Vector 70 Occ=0.000000D+00 E= 1.106826D+00
MO Center= -2.2D-01, -1.6D-01, -1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.588282 1 C pz 89 1.775770 4 H s
99 -1.742621 5 H s 28 1.555846 1 C dyz
86 1.497708 3 C dyz 42 -1.378938 2 C pz
84 -1.378667 3 C dxz 17 -1.074438 1 C pz
26 -0.915004 1 C dxz 91 -0.699748 4 H s
Vector 71 Occ=0.000000D+00 E= 1.135432D+00
MO Center= 2.4D-02, -2.3D-01, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.292821 1 C s 43 -5.628130 2 C s
68 4.240359 3 C s 40 -3.800773 2 C px
70 3.661280 3 C py 44 2.806501 2 C px
41 2.710808 2 C py 35 -2.347799 2 C s
12 -2.123799 1 C py 10 -2.088322 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161877D+00
MO Center= -3.4D-01, -6.9D-02, -3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.829348 1 C pz 84 1.475696 3 C dxz
26 1.259348 1 C dxz 55 1.018939 2 C dxz
90 0.915097 4 H s 100 -0.917148 5 H s
42 -0.902307 2 C pz 147 -0.775505 9 H pz
117 -0.760071 6 H pz 101 0.718028 5 H s
Vector 73 Occ=0.000000D+00 E= 1.174386D+00
MO Center= -8.8D-01, 2.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.201165 2 C s 72 -5.393452 3 C s
10 -4.876515 1 C s 11 -3.965991 1 C px
35 2.841022 2 C s 56 2.463482 2 C dyy
64 -2.349332 3 C s 14 -2.286529 1 C s
41 -2.134547 2 C py 53 1.828187 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.194786D+00
MO Center= -2.8D-01, 1.2D-01, -2.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.562037 1 C s 68 4.295164 3 C s
12 -2.798629 1 C py 39 -2.771052 2 C s
64 -2.190757 3 C s 45 2.165402 2 C py
82 -1.991020 3 C dxx 120 -1.863974 7 H s
72 1.768023 3 C s 14 1.731364 1 C s
Vector 75 Occ=0.000000D+00 E= 1.245143D+00
MO Center= -3.0D-01, 1.0D-01, -2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.038256 3 C dyz 13 -1.760710 1 C pz
55 -1.469725 2 C dxz 57 1.424930 2 C dyz
26 1.386897 1 C dxz 99 0.940842 5 H s
117 0.883312 6 H pz 89 -0.834491 4 H s
68 -0.727929 3 C s 71 0.641278 3 C pz
Vector 76 Occ=0.000000D+00 E= 1.248902D+00
MO Center= 3.3D-01, 2.8D-02, 3.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.819950 3 C s 64 -4.316661 3 C s
39 -4.061873 2 C s 69 -3.217879 3 C px
85 -2.929029 3 C dyy 87 -2.800608 3 C dzz
82 -2.735886 3 C dxx 41 2.661448 2 C py
10 -2.438984 1 C s 29 2.056036 1 C dzz
Vector 77 Occ=0.000000D+00 E= 1.297982D+00
MO Center= 3.2D-01, -1.1D-01, 4.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.045080 3 C s 72 -7.545518 3 C s
10 -6.487100 1 C s 43 5.999378 2 C s
39 -5.176001 2 C s 40 -3.559620 2 C px
11 -3.387324 1 C px 70 3.201770 3 C py
41 2.561098 2 C py 35 2.238417 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302197D+00
MO Center= -3.7D-01, 7.7D-01, -6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.117828 1 C s 40 7.328987 2 C px
72 6.737715 3 C s 68 -6.398549 3 C s
43 -4.685487 2 C s 70 -2.167171 3 C py
11 2.147770 1 C px 41 -2.156095 2 C py
44 -1.986213 2 C px 45 1.864460 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386546D+00
MO Center= -9.2D-03, 3.6D-02, 4.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.373806 2 C s 43 -17.893179 2 C s
72 13.925791 3 C s 68 -8.534051 3 C s
41 -4.475313 2 C py 35 -4.146620 2 C s
58 -3.701930 2 C dzz 45 3.355417 2 C py
56 -3.025597 2 C dyy 74 2.986439 3 C py
Vector 80 Occ=0.000000D+00 E= 1.391114D+00
MO Center= -5.1D-01, 4.8D-01, -6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.535243 1 C pz 57 1.933570 2 C dyz
90 1.748654 4 H s 100 -1.749402 5 H s
84 -1.624675 3 C dxz 89 1.540650 4 H s
99 -1.522341 5 H s 9 1.358424 1 C pz
97 1.045742 4 H pz 55 0.991540 2 C dxz
Vector 81 Occ=0.000000D+00 E= 1.412130D+00
MO Center= -4.5D-01, 1.7D-01, -4.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.757386 3 C s 43 -4.766425 2 C s
10 -3.182632 1 C s 109 -2.923843 6 H s
44 -2.872656 2 C px 27 2.738405 1 C dyy
74 2.370335 3 C py 6 2.356152 1 C s
12 -2.306938 1 C py 24 2.116309 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.426799D+00
MO Center= 3.7D-01, 1.1D-01, 4.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.387858 3 C s 72 -4.617310 3 C s
43 4.157240 2 C s 70 3.866676 3 C py
41 3.653536 2 C py 10 -2.583282 1 C s
83 -2.476455 3 C dxy 39 -2.264982 2 C s
129 2.182112 8 H s 40 -1.937709 2 C px
Vector 83 Occ=0.000000D+00 E= 1.442057D+00
MO Center= -8.4D-01, 9.2D-02, -9.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.396927 1 C dyz 89 2.446279 4 H s
99 -2.404690 5 H s 57 -2.284624 2 C dyz
13 1.956059 1 C pz 55 1.531481 2 C dxz
86 -1.400128 3 C dyz 9 1.137858 1 C pz
26 1.098741 1 C dxz 117 1.095885 6 H pz
Vector 84 Occ=0.000000D+00 E= 1.450634D+00
MO Center= -3.9D-01, -2.8D-01, -3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.569766 1 C s 39 -7.189033 2 C s
72 -5.221897 3 C s 43 4.837043 2 C s
29 -4.737593 1 C dzz 6 -4.228610 1 C s
68 3.727303 3 C s 24 -3.525580 1 C dxx
44 2.441818 2 C px 99 2.300584 5 H s
Vector 85 Occ=0.000000D+00 E= 1.478532D+00
MO Center= 5.4D-01, -4.1D-01, 7.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.633442 3 C s 10 9.057153 1 C s
72 -7.271407 3 C s 39 -6.405134 2 C s
85 -4.791253 3 C dyy 64 -4.169359 3 C s
35 3.645951 2 C s 6 -3.543816 1 C s
27 -3.084198 1 C dyy 82 -3.004770 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511831D+00
MO Center= 6.0D-01, -1.1D+00, 1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.139665 1 C s 68 7.318266 3 C s
43 -6.408103 2 C s 44 5.965405 2 C px
130 -3.866664 8 H s 10 3.557967 1 C s
39 -3.571735 2 C s 73 -3.223305 3 C px
45 3.016775 2 C py 121 -2.861686 7 H s
Vector 87 Occ=0.000000D+00 E= 1.523858D+00
MO Center= -3.2D-01, 3.0D-01, -4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.213913 1 C dxz 55 2.753247 2 C dxz
89 -2.587340 4 H s 99 2.588886 5 H s
13 -1.826016 1 C pz 84 -1.526892 3 C dxz
28 -1.406215 1 C dyz 9 -1.339648 1 C pz
86 -1.258449 3 C dyz 97 -1.234159 4 H pz
Vector 88 Occ=0.000000D+00 E= 1.529808D+00
MO Center= 9.4D-01, 3.0D-01, 9.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.319411 2 C s 39 10.216255 2 C s
14 7.704481 1 C s 72 6.239581 3 C s
45 5.573191 2 C py 73 -5.082647 3 C px
44 4.671543 2 C px 120 -4.556442 7 H s
121 -3.104781 7 H s 140 2.938543 9 H s
Vector 89 Occ=0.000000D+00 E= 1.558093D+00
MO Center= -5.6D-01, -6.6D-02, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.075022 1 C s 43 -8.325132 2 C s
10 7.841183 1 C s 72 3.864725 3 C s
39 3.009390 2 C s 110 -2.896987 6 H s
129 2.580510 8 H s 68 -2.526562 3 C s
139 -2.478823 9 H s 24 -2.192601 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.597163D+00
MO Center= -8.7D-01, 1.6D-01, -9.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.446944 1 C s 72 -8.014611 3 C s
6 6.219653 1 C s 27 4.223763 1 C dyy
10 -3.685250 1 C s 29 3.558912 1 C dzz
89 -3.233257 4 H s 99 -3.194602 5 H s
45 -3.011687 2 C py 11 -2.885511 1 C px
Vector 91 Occ=0.000000D+00 E= 1.725727D+00
MO Center= -2.4D-01, 5.0D-01, -3.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.176461 1 C s 43 -5.178241 2 C s
54 5.158371 2 C dxy 25 4.488465 1 C dxy
10 -4.079781 1 C s 39 4.061932 2 C s
109 -3.509588 6 H s 56 -3.009304 2 C dyy
6 2.968507 1 C s 64 2.796890 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860112D+00
MO Center= 1.8D-01, 3.8D-02, 2.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.652002 7 H s 56 -6.922897 2 C dyy
82 6.429834 3 C dxx 10 -6.327982 1 C s
139 -6.262606 9 H s 54 -5.594931 2 C dxy
72 -3.918791 3 C s 43 3.764660 2 C s
35 -3.736617 2 C s 64 2.601656 3 C s
Vector 93 Occ=0.000000D+00 E= 2.000162D+00
MO Center= 3.9D-01, -2.5D-02, 4.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.627534 3 C s 14 6.591296 1 C s
53 -6.597536 2 C dxx 129 -6.316502 8 H s
6 6.143438 1 C s 10 -5.980236 1 C s
85 5.918701 3 C dyy 43 -5.588503 2 C s
82 5.569944 3 C dxx 35 -4.868527 2 C s
Vector 94 Occ=0.000000D+00 E= 2.572600D+00
MO Center= -9.3D-01, 4.2D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.407356 4 H s 99 -2.404325 5 H s
13 1.548482 1 C pz 17 -1.069824 1 C pz
88 -0.980919 4 H s 98 0.979691 5 H s
101 0.812469 5 H s 91 -0.803967 4 H s
9 0.751738 1 C pz 97 0.671445 4 H pz
Vector 95 Occ=0.000000D+00 E= 2.684762D+00
MO Center= -1.0D+00, -1.7D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.701217 2 C s 109 3.746113 6 H s
68 -3.606400 3 C s 10 -3.008090 1 C s
139 -2.857538 9 H s 12 2.402503 1 C py
82 2.376092 3 C dxx 35 -2.103278 2 C s
41 -2.078781 2 C py 64 2.056181 3 C s
Vector 96 Occ=0.000000D+00 E= 2.741823D+00
MO Center= 5.4D-01, 6.8D-02, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.262284 7 H s 129 -3.347238 8 H s
39 3.142533 2 C s 35 -2.853460 2 C s
56 -2.694849 2 C dyy 68 -2.325070 3 C s
72 2.200696 3 C s 64 2.115161 3 C s
41 -2.067600 2 C py 6 1.943115 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761635D+00
MO Center= 3.1D-01, 9.5D-02, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.474196 5 H s 89 1.405951 4 H s
38 1.109749 2 C pz 67 0.957702 3 C pz
34 -0.906791 2 C pz 13 0.896846 1 C pz
26 -0.792749 1 C dxz 63 -0.776335 3 C pz
42 -0.658918 2 C pz 9 0.643846 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.810997D+00
MO Center= 4.7D-01, -2.6D-01, 6.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.387063 3 C s 139 3.502027 9 H s
14 -3.361927 1 C s 129 3.293416 8 H s
43 -2.731865 2 C s 68 -2.453946 3 C s
45 2.164984 2 C py 99 -2.151344 5 H s
89 -2.137977 4 H s 41 -1.859430 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898541D+00
MO Center= 7.2D-01, -3.3D-01, 9.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.283407 2 C pz 67 -1.258995 3 C pz
63 0.894402 3 C pz 34 -0.859002 2 C pz
86 -0.746947 3 C dyz 84 0.569673 3 C dxz
57 -0.549441 2 C dyz 26 -0.519164 1 C dxz
80 0.401423 3 C dyz 71 0.361369 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.940465D+00
MO Center= 6.5D-01, -4.1D-01, 8.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.966933 9 H s 69 -2.937534 3 C px
6 -2.685607 1 C s 109 2.583169 6 H s
39 -2.380227 2 C s 53 2.116803 2 C dxx
35 1.993719 2 C s 64 -1.917147 3 C s
119 -1.864647 7 H s 40 1.834205 2 C px
Vector 101 Occ=0.000000D+00 E= 3.051323D+00
MO Center= -3.0D-01, 7.9D-02, -2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.081468 1 C s 43 -4.746400 2 C s
129 3.857854 8 H s 64 -3.751992 3 C s
99 3.358429 5 H s 6 -3.333414 1 C s
89 3.253261 4 H s 85 -3.002936 3 C dyy
109 2.768408 6 H s 82 -2.558789 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113820D+00
MO Center= -2.8D-01, 2.4D-01, -4.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.876114 4 H s 99 -1.706402 5 H s
13 1.424533 1 C pz 28 0.885695 1 C dyz
78 -0.819617 3 C dxz 51 -0.804131 2 C dyz
9 0.721365 1 C pz 22 -0.627574 1 C dyz
57 0.584509 2 C dyz 26 -0.556963 1 C dxz
Vector 103 Occ=0.000000D+00 E= 3.153962D+00
MO Center= -1.5D-01, -8.8D-03, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.063019 1 C s 99 -1.923402 5 H s
119 -1.830180 7 H s 40 1.479171 2 C px
53 1.446158 2 C dxx 35 1.433426 2 C s
89 -1.372920 4 H s 39 -1.242894 2 C s
12 1.180043 1 C py 139 1.091531 9 H s
Vector 104 Occ=0.000000D+00 E= 3.158905D+00
MO Center= 5.5D-01, -3.9D-01, 8.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.215635 4 H s 80 1.204267 3 C dyz
26 0.995897 1 C dxz 10 0.891856 1 C s
49 0.806914 2 C dxz 13 -0.721458 1 C pz
86 -0.648625 3 C dyz 78 0.578044 3 C dxz
84 -0.530836 3 C dxz 57 0.517677 2 C dyz
Vector 105 Occ=0.000000D+00 E= 3.172837D+00
MO Center= 3.9D-01, -2.3D-01, 5.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.330162 3 C s 43 2.138724 2 C s
68 -2.143380 3 C s 82 1.917069 3 C dxx
139 -1.879027 9 H s 54 1.621160 2 C dxy
72 -1.426865 3 C s 39 -1.398676 2 C s
83 1.238422 3 C dxy 87 1.107228 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.213957D+00
MO Center= -5.1D-02, 1.5D-01, 2.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.217169 1 C s 40 3.303795 2 C px
119 -2.451801 7 H s 41 2.062390 2 C py
109 -1.984750 6 H s 70 -1.680135 3 C py
69 -1.546375 3 C px 14 -1.533200 1 C s
11 1.376866 1 C px 85 -1.211416 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.219080D+00
MO Center= -3.4D-01, 1.1D-01, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.106464 1 C dxz 28 -1.069595 1 C dyz
99 0.987627 5 H s 78 -0.914059 3 C dxz
20 -0.887913 1 C dxz 10 -0.786258 1 C s
57 0.758247 2 C dyz 89 -0.727018 4 H s
40 -0.615436 2 C px 22 0.604003 1 C dyz
Vector 108 Occ=0.000000D+00 E= 3.241604D+00
MO Center= -1.9D-01, -7.4D-02, -1.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.631241 3 C s 43 -2.848225 2 C s
41 2.174296 2 C py 25 -1.955256 1 C dxy
72 1.854084 3 C s 69 -1.806347 3 C px
14 1.766740 1 C s 39 -1.485168 2 C s
83 -1.483261 3 C dxy 109 1.488923 6 H s
Vector 109 Occ=0.000000D+00 E= 3.392150D+00
MO Center= 4.2D-01, -2.4D-01, 6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.038835 1 C s 40 4.932818 2 C px
72 4.630722 3 C s 39 -3.037670 2 C s
11 2.735737 1 C px 43 -2.743796 2 C s
45 2.374861 2 C py 68 -2.229740 3 C s
70 -1.800269 3 C py 119 -1.775753 7 H s
Vector 110 Occ=0.000000D+00 E= 3.415016D+00
MO Center= -1.7D-01, 2.7D-01, -3.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.063417 1 C pz 57 1.061611 2 C dyz
26 -1.043846 1 C dxz 49 -1.009730 2 C dxz
10 -0.874108 1 C s 55 0.774065 2 C dxz
28 -0.759429 1 C dyz 22 0.729080 1 C dyz
51 -0.718447 2 C dyz 84 -0.685650 3 C dxz
Vector 111 Occ=0.000000D+00 E= 3.444295D+00
MO Center= 6.5D-02, 1.3D-01, 7.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.185097 3 C s 68 -4.030123 3 C s
43 -3.788933 2 C s 44 -2.661541 2 C px
89 2.537348 4 H s 99 2.474095 5 H s
41 -2.377768 2 C py 6 -2.313933 1 C s
39 2.155772 2 C s 74 1.983000 3 C py
Vector 112 Occ=0.000000D+00 E= 3.483108D+00
MO Center= 1.2D-01, -2.4D-01, 2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.032157 9 H s 64 -1.848289 3 C s
65 -1.842679 3 C px 82 -1.767291 3 C dxx
145 -1.629170 9 H px 25 1.540650 1 C dxy
14 -1.352286 1 C s 41 -1.328695 2 C py
39 1.304225 2 C s 72 1.008831 3 C s
Vector 113 Occ=0.000000D+00 E= 3.528235D+00
MO Center= -3.4D-01, 2.3D-01, -3.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.671954 1 C dxz 55 1.551226 2 C dxz
28 1.387882 1 C dyz 13 1.352242 1 C pz
42 -1.090263 2 C pz 20 -1.003925 1 C dxz
22 -0.942585 1 C dyz 84 -0.776028 3 C dxz
49 -0.769660 2 C dxz 78 0.692247 3 C dxz
Vector 114 Occ=0.000000D+00 E= 3.538796D+00
MO Center= -1.7D-01, 2.5D-02, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.457626 6 H s 129 -3.396988 8 H s
64 3.184958 3 C s 85 2.349720 3 C dyy
139 -2.075316 9 H s 8 1.996088 1 C py
68 -1.914899 3 C s 12 1.785594 1 C py
82 1.756832 3 C dxx 6 -1.736329 1 C s
Vector 115 Occ=0.000000D+00 E= 3.586417D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.391075 5 H s 9 3.352096 1 C pz
89 3.335604 4 H s 28 2.848246 1 C dyz
13 2.527894 1 C pz 5 -1.308992 1 C pz
26 -1.226460 1 C dxz 97 1.180750 4 H pz
107 0.986051 5 H pz 105 -0.888816 5 H px
Vector 116 Occ=0.000000D+00 E= 3.604581D+00
MO Center= 1.3D-01, -3.0D-02, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.143885 2 C s 43 -2.760635 2 C s
119 -2.302608 7 H s 53 2.143029 2 C dxx
11 -1.945279 1 C px 66 -1.915343 3 C py
35 1.830751 2 C s 14 1.597377 1 C s
70 -1.516231 3 C py 109 -1.523095 6 H s
Vector 117 Occ=0.000000D+00 E= 3.667860D+00
MO Center= -1.4D-01, -9.9D-03, -7.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.829967 2 C s 43 -4.626228 2 C s
64 -4.349371 3 C s 129 4.167396 8 H s
85 -3.572825 3 C dyy 53 3.099866 2 C dxx
139 3.009929 9 H s 82 -2.939013 3 C dxx
14 2.712152 1 C s 109 2.658255 6 H s
Vector 118 Occ=0.000000D+00 E= 3.674640D+00
MO Center= 4.4D-01, -8.3D-02, 5.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.245521 2 C dxz 57 -1.245963 2 C dyz
51 1.090996 2 C dyz 49 -1.076111 2 C dxz
86 -1.069557 3 C dyz 80 0.907277 3 C dyz
71 -0.796412 3 C pz 26 0.747938 1 C dxz
28 0.685052 1 C dyz 42 0.499647 2 C pz
Vector 119 Occ=0.000000D+00 E= 3.748095D+00
MO Center= 1.7D-01, 7.9D-02, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.858485 2 C dxy 83 -3.334236 3 C dxy
72 -2.800300 3 C s 14 2.479274 1 C s
37 2.376257 2 C py 119 -2.281144 7 H s
66 2.148236 3 C py 129 1.981572 8 H s
25 1.843092 1 C dxy 68 1.786041 3 C s
Vector 120 Occ=0.000000D+00 E= 3.799263D+00
MO Center= -1.4D+00, 3.8D-01, -1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.696599 6 H pz 93 -0.629015 4 H py
103 0.596120 5 H py 117 -0.537524 6 H pz
106 -0.465644 5 H py 96 0.451860 4 H py
57 0.442914 2 C dyz 104 -0.387597 5 H pz
94 -0.360807 4 H pz 51 -0.335763 2 C dyz
Vector 121 Occ=0.000000D+00 E= 3.812184D+00
MO Center= 7.3D-02, -1.8D-01, 2.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.666101 8 H s 139 2.526654 9 H s
14 2.329008 1 C s 44 2.288794 2 C px
40 -2.145935 2 C px 6 -2.134802 1 C s
83 -2.092758 3 C dxy 29 -2.016332 1 C dzz
56 -1.887840 2 C dyy 65 -1.638733 3 C px
Vector 122 Occ=0.000000D+00 E= 3.828974D+00
MO Center= 3.8D-01, -2.7D-01, 5.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.663800 7 H s 139 -4.386290 9 H s
82 4.043723 3 C dxx 54 -3.448999 2 C dxy
56 -3.363653 2 C dyy 65 2.225518 3 C px
37 -1.863748 2 C py 35 -1.843864 2 C s
68 -1.762867 3 C s 145 1.518694 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935288D+00
MO Center= 7.7D-01, 6.6D-02, 8.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.706129 7 H pz 55 0.672608 2 C dxz
144 0.654997 9 H pz 127 -0.569153 7 H pz
134 0.507204 8 H pz 49 -0.503745 2 C dxz
86 -0.472436 3 C dyz 147 -0.459656 9 H pz
137 -0.450590 8 H pz 80 0.368549 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.944957D+00
MO Center= -9.0D-01, 1.7D-01, -9.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.885403 1 C dxz 9 -0.698740 1 C pz
92 -0.666222 4 H px 102 0.609250 5 H px
134 0.603068 8 H pz 20 -0.568359 1 C dxz
99 0.528956 5 H s 107 -0.501349 5 H pz
89 -0.486676 4 H s 95 0.482611 4 H px
Vector 125 Occ=0.000000D+00 E= 3.995391D+00
MO Center= 1.4D+00, -4.8D-01, 1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.950135 3 C dxz 144 -0.914317 9 H pz
78 0.897106 3 C dxz 147 0.817560 9 H pz
43 0.444825 2 C s 86 -0.416538 3 C dyz
57 0.404907 2 C dyz 55 0.379993 2 C dxz
124 0.368940 7 H pz 127 -0.365565 7 H pz
Vector 126 Occ=0.000000D+00 E= 3.996325D+00
MO Center= 7.4D-01, -5.3D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.690083 2 C s 14 -1.824089 1 C s
10 -1.277656 1 C s 72 -1.149845 3 C s
56 1.052491 2 C dyy 53 -0.940986 2 C dxx
143 -0.849925 9 H py 12 0.841511 1 C py
54 0.757573 2 C dxy 110 0.750815 6 H s
Vector 127 Occ=0.000000D+00 E= 4.009596D+00
MO Center= -6.4D-01, 3.5D-01, -8.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.192842 3 C s 43 -2.775969 2 C s
45 2.141708 2 C py 68 -1.975387 3 C s
40 1.692106 2 C px 10 1.659152 1 C s
39 1.654196 2 C s 54 -1.617205 2 C dxy
73 -1.303032 3 C px 56 -1.221457 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.018554D+00
MO Center= 3.8D-01, -6.1D-02, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.808169 2 C dyz 124 0.753108 7 H pz
134 -0.743431 8 H pz 127 -0.688840 7 H pz
51 -0.660573 2 C dyz 137 0.626448 8 H pz
86 0.566560 3 C dyz 28 -0.542512 1 C dyz
80 -0.525845 3 C dyz 9 -0.363354 1 C pz
Vector 129 Occ=0.000000D+00 E= 4.055848D+00
MO Center= -4.8D-01, 1.8D-01, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.301311 1 C s 39 -3.108122 2 C s
72 -3.045607 3 C s 68 1.523820 3 C s
129 -1.513303 8 H s 36 -1.305900 2 C px
109 -1.269126 6 H s 119 1.265152 7 H s
44 1.229318 2 C px 7 -1.174229 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114298D+00
MO Center= -1.3D+00, 3.8D-02, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.951482 1 C dyz 114 0.929356 6 H pz
13 0.922073 1 C pz 117 -0.908199 6 H pz
22 0.624737 1 C dyz 9 -0.582326 1 C pz
20 0.561584 1 C dxz 26 -0.533857 1 C dxz
42 -0.416983 2 C pz 93 0.411448 4 H py
Vector 131 Occ=0.000000D+00 E= 4.131034D+00
MO Center= -1.3D+00, 7.6D-01, -1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.382961 2 C s 12 1.193797 1 C py
119 1.104092 7 H s 10 -1.012329 1 C s
72 -1.016474 3 C s 54 -0.953429 2 C dxy
27 0.922265 1 C dyy 41 -0.837674 2 C py
56 -0.720039 2 C dyy 8 -0.703505 1 C py
Vector 132 Occ=0.000000D+00 E= 4.152806D+00
MO Center= -3.7D-01, -9.8D-02, -3.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.469004 2 C s 119 3.399610 7 H s
43 -3.201641 2 C s 10 -2.929945 1 C s
56 -2.883033 2 C dyy 14 2.816663 1 C s
35 -2.468740 2 C s 82 1.987837 3 C dxx
64 1.859874 3 C s 54 -1.845678 2 C dxy
Vector 133 Occ=0.000000D+00 E= 4.202138D+00
MO Center= 5.7D-01, -5.2D-01, 8.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.762989 3 C s 39 -3.437695 2 C s
72 -3.214175 3 C s 43 3.003214 2 C s
64 -1.977924 3 C s 70 1.851341 3 C py
10 -1.675801 1 C s 40 -1.605734 2 C px
35 1.582644 2 C s 56 1.566000 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.271722D+00
MO Center= -3.7D-01, 6.8D-01, -5.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.637339 3 C s 39 -3.158232 2 C s
41 2.375914 2 C py 14 2.030166 1 C s
72 -1.869257 3 C s 53 1.859497 2 C dxx
85 -1.577419 3 C dyy 54 -1.293848 2 C dxy
10 1.242120 1 C s 129 1.199073 8 H s
Vector 135 Occ=0.000000D+00 E= 4.443693D+00
MO Center= 2.0D-03, 5.4D-02, 1.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.670261 1 C s 39 3.210476 2 C s
139 2.763544 9 H s 43 -2.544627 2 C s
68 -2.312242 3 C s 119 -2.182152 7 H s
82 -2.095822 3 C dxx 129 1.799349 8 H s
54 1.342736 2 C dxy 64 -1.314735 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643523D+00
MO Center= 7.3D-01, -3.4D-01, 9.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.352221 1 C s 43 -3.771100 2 C s
129 -2.449633 8 H s 85 2.026348 3 C dyy
53 -2.010770 2 C dxx 44 1.928042 2 C px
68 1.927838 3 C s 35 -1.916341 2 C s
139 -1.878554 9 H s 6 1.717583 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913992D+00
MO Center= 6.1D-02, 3.6D-01, 6.4D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.242984 1 C s 53 -2.171697 2 C dxx
10 -1.910416 1 C s 139 -1.912079 9 H s
24 1.739330 1 C dxx 7 1.665696 1 C px
36 1.531356 2 C px 82 1.427569 3 C dxx
64 1.414437 3 C s 29 1.378157 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.049825D+00
MO Center= -1.4D+00, 7.1D-01, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.412113 1 C pz 22 1.210009 1 C dyz
20 -0.928614 1 C dxz 89 0.866608 4 H s
99 -0.866823 5 H s 94 0.776984 4 H pz
104 0.662372 5 H pz 90 -0.547718 4 H s
100 0.540064 5 H s 55 0.466897 2 C dxz
Vector 139 Occ=0.000000D+00 E= 5.063943D+00
MO Center= 3.7D-01, -7.4D-01, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.846435 2 C px 14 1.810097 1 C s
73 -1.242982 3 C px 66 1.190434 3 C py
130 -1.120545 8 H s 74 -1.015578 3 C py
140 0.943793 9 H s 77 -0.824033 3 C dxy
129 0.783669 8 H s 133 0.786773 8 H py
Vector 140 Occ=0.000000D+00 E= 5.184525D+00
MO Center= 3.8D-01, -8.5D-02, 4.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.041959 2 C s 54 -2.774390 2 C dxy
37 -2.631372 2 C py 66 -2.385065 3 C py
72 -2.364129 3 C s 119 2.135227 7 H s
83 1.827136 3 C dxy 139 -1.596280 9 H s
39 -1.553328 2 C s 65 1.535266 3 C px
Vector 141 Occ=0.000000D+00 E= 5.224955D+00
MO Center= -3.7D-01, -3.8D-02, -3.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.619239 2 C dyy 119 -2.337377 7 H s
82 -2.079494 3 C dxx 54 2.054358 2 C dxy
35 1.635204 2 C s 72 1.625835 3 C s
43 -1.495678 2 C s 8 1.421766 1 C py
45 1.392549 2 C py 64 -1.382069 3 C s
Vector 142 Occ=0.000000D+00 E= 8.655459D+00
MO Center= 7.0D-01, -2.1D-01, 8.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.397744 2 C s 64 -5.377824 3 C s
39 -4.753329 2 C s 35 -4.431869 2 C s
68 -3.483453 3 C s 14 -2.771284 1 C s
72 -2.433684 3 C s 76 2.294458 3 C dxx
79 2.265182 3 C dyy 81 2.270753 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812738D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.167718 1 C s 6 6.664078 1 C s
21 -3.165495 1 C dyy 23 -3.175051 1 C dzz
18 -3.131311 1 C dxx 27 -2.504131 1 C dyy
24 -2.396317 1 C dxx 29 -2.401146 1 C dzz
43 -2.261282 2 C s 14 1.891511 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948618D+00
MO Center= 6.2D-01, -1.6D-01, 7.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.759414 2 C s 68 -5.901269 3 C s
35 4.402592 2 C s 64 -4.262449 3 C s
43 -3.767756 2 C s 72 3.783478 3 C s
50 -2.316465 2 C dyy 52 -2.306188 2 C dzz
47 -2.272479 2 C dxx 79 2.193711 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465911D+01
MO Center= 6.8D-01, -2.6D-01, 8.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.237043 2 C s 64 -5.102468 3 C s
39 -4.995730 2 C s 68 -4.775565 3 C s
35 -3.392185 2 C s 14 -3.334827 1 C s
60 3.341961 3 C s 31 2.808749 2 C s
72 -2.253177 3 C s 53 2.009250 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532608D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.683395 1 C s 6 5.672892 1 C s
2 -4.379667 1 C s 39 -3.627713 2 C s
27 -2.771350 1 C dyy 23 -2.689954 1 C dzz
21 -2.670074 1 C dyy 18 -2.628481 1 C dxx
24 -2.614423 1 C dxx 29 -2.581382 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561351D+01
MO Center= 5.9D-01, -1.3D-01, 7.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.809182 2 C s 68 -6.677407 3 C s
43 -5.514440 2 C s 72 4.902419 3 C s
35 4.167574 2 C s 64 -3.649289 3 C s
31 -3.351641 2 C s 60 3.011687 3 C s
53 -2.489209 2 C dxx 58 -2.264668 2 C dzz
center of mass
--------------
x = 0.05080583 y = -0.00362563 z = 0.01211247
moments of inertia (a.u.)
------------------
69.412243153761 59.923540485495 -18.676540977807
59.923540485495 165.004799797114 8.458925863476
-18.676540977807 8.458925863476 218.690972273060
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.136479 -0.060072 -0.060072 -0.016336
1 0 1 0 0.092981 0.045285 0.045285 0.002410
1 0 0 1 -0.020234 -0.082342 -0.082342 0.144450
2 2 0 0 -14.570729 -58.044857 -58.044857 101.518986
2 1 1 0 0.015838 17.912216 17.912216 -35.808594
2 1 0 1 0.196918 -5.775087 -5.775087 11.747092
2 0 2 0 -14.231600 -28.946387 -28.946387 43.661173
2 0 1 1 -0.074646 2.574446 2.574446 -5.223537
2 0 0 2 -16.394745 -11.672366 -11.672366 6.949987
Line search:
step= 1.00 grad=-5.0D-06 hess= 1.3D-06 energy= -117.953092 mode=accept
new step= 1.00 predicted energy= -117.953092
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17443890 0.38071633 -0.13888474
2 C 6.0000 0.31398027 0.35168715 0.02757790
3 C 6.0000 1.05181545 -0.74617065 0.14363787
4 H 1.0000 -1.45642983 0.88555908 -1.06615691
5 H 1.0000 -1.64783649 0.93529143 0.67506969
6 H 1.0000 -1.59466544 -0.62451605 -0.15732520
7 H 1.0000 0.81044141 1.31738992 0.04390794
8 H 1.0000 0.60573811 -1.73327711 0.12964417
9 H 1.0000 2.12596668 -0.69656885 0.25731366
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8650381222
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0163360018 0.0024101392 0.1444497522
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Time after variat. SCF: 17.4
Time prior to 1st pass: 17.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530921319 -1.89D+02 1.12D-05 1.61D-06 17.6
d= 0,ls=0.0,diis 2 -117.9530915789 5.53D-07 7.32D-06 5.91D-06 17.9
Total DFT energy = -117.953091578929
One electron energy = -297.143111535455
Coulomb energy = 126.833440175478
Exchange-Corr. energy = -18.508458341161
Nuclear repulsion energy = 70.865038122210
Numeric. integr. density = 23.999995063081
Total iterative time = 0.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017925D+01
MO Center= 3.1D-01, 3.5D-01, 2.8D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564834 2 C s 31 0.452873 2 C s
39 0.068692 2 C s 43 -0.057900 2 C s
72 0.035923 3 C s 35 0.029848 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016972D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452962 1 C s
10 0.059287 1 C s 6 0.035740 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016313D+01
MO Center= 1.1D+00, -7.5D-01, 1.4D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564852 3 C s 60 0.452962 3 C s
68 0.057694 3 C s 64 0.036865 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911209D-01
MO Center= 7.9D-02, 6.2D-02, 1.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343829 2 C s 64 0.256265 3 C s
6 0.252788 1 C s 39 0.139932 2 C s
31 -0.128667 2 C s 68 0.098103 3 C s
60 -0.096638 3 C s 2 -0.093503 1 C s
30 -0.086650 2 C s 10 0.079659 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898962D-01
MO Center= -2.6D-01, 1.2D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341902 1 C s 64 -0.307079 3 C s
10 0.148711 1 C s 2 -0.126098 1 C s
68 -0.118480 3 C s 36 -0.112043 2 C px
60 0.110473 3 C s 1 -0.084131 1 C s
89 0.082921 4 H s 99 0.082882 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579158D-01
MO Center= 3.8D-01, -8.1D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300896 2 C s 64 -0.232539 3 C s
119 0.140352 7 H s 39 0.132526 2 C s
6 -0.129925 1 C s 129 -0.116719 8 H s
66 0.115141 3 C py 118 0.114533 7 H s
68 -0.110303 3 C s 31 -0.101673 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717712D-01
MO Center= 4.5D-01, -6.9D-02, 5.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204400 3 C px 139 0.171841 9 H s
37 0.158972 2 C py 61 0.151036 3 C px
8 0.126791 1 C py 138 0.125226 9 H s
119 0.121854 7 H s 33 0.117544 2 C py
69 0.097619 3 C px 7 -0.091981 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268157D-01
MO Center= 2.1D-02, -3.9D-01, 1.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225899 3 C py 129 -0.182059 8 H s
36 0.175827 2 C px 62 0.166120 3 C py
7 -0.159602 1 C px 109 0.132989 6 H s
128 -0.125236 8 H s 32 0.123315 2 C px
37 -0.121177 2 C py 70 0.117715 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170708D-01
MO Center= -1.2D+00, 5.7D-01, -1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276094 1 C pz 5 0.196852 1 C pz
99 0.196631 5 H s 89 -0.194770 4 H s
13 0.165752 1 C pz 98 0.138189 5 H s
88 -0.136757 4 H s 38 0.107513 2 C pz
100 0.089573 5 H s 90 -0.089083 4 H s
Vector 10 Occ=2.000000D+00 E=-3.769704D-01
MO Center= -5.5D-01, 1.1D-01, -6.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226977 1 C py 109 -0.181546 6 H s
4 0.163635 1 C py 65 -0.152700 3 C px
12 0.150305 1 C py 37 -0.133284 2 C py
89 0.124203 4 H s 108 -0.124703 6 H s
99 0.121326 5 H s 139 -0.117003 9 H s
Vector 11 Occ=2.000000D+00 E=-3.502164D-01
MO Center= 3.5D-01, -6.0D-02, 4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178252 1 C px 119 -0.176195 7 H s
36 -0.170796 2 C px 129 -0.146047 8 H s
139 0.138526 9 H s 118 -0.130308 7 H s
37 -0.127089 2 C py 3 0.123323 1 C px
65 0.123346 3 C px 32 -0.117192 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631133D-01
MO Center= 5.3D-01, -1.7D-01, 6.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274779 3 C pz 38 0.252749 2 C pz
71 0.236079 3 C pz 42 0.209963 2 C pz
63 0.183524 3 C pz 34 0.167377 2 C pz
99 -0.095410 5 H s 89 0.094502 4 H s
100 -0.079422 5 H s 9 -0.078509 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.691767D-03
MO Center= -6.1D-01, 5.3D-01, -9.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.169645 1 C s 43 -3.721384 2 C s
72 2.462828 3 C s 44 1.839333 2 C px
121 -1.659124 7 H s 45 1.297828 2 C py
91 -1.034456 4 H s 101 -1.029491 5 H s
131 -1.031628 8 H s 111 -0.979804 6 H s
Vector 14 Occ=0.000000D+00 E= 8.908366D-04
MO Center= 5.7D-01, -3.2D-01, 9.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.863048 2 C pz 75 -0.812368 3 C pz
101 -0.485625 5 H s 91 0.442415 4 H s
42 0.427128 2 C pz 71 -0.357229 3 C pz
38 0.276327 2 C pz 67 -0.225220 3 C pz
34 0.184959 2 C pz 63 -0.152404 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.556856D-02
MO Center= 4.8D-01, 3.1D-01, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.070042 1 C s 121 2.226578 7 H s
43 -1.876908 2 C s 141 1.806445 9 H s
111 -1.646577 6 H s 72 -1.593589 3 C s
45 -0.831180 2 C py 73 -0.644178 3 C px
101 -0.641867 5 H s 91 -0.635763 4 H s
Vector 16 Occ=0.000000D+00 E= 1.733874D-02
MO Center= 4.9D-01, -1.1D+00, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.091851 3 C s 43 -4.401208 2 C s
131 -2.549821 8 H s 141 -1.146559 9 H s
91 1.027987 4 H s 101 1.008315 5 H s
121 0.981147 7 H s 73 -0.545849 3 C px
45 0.532473 2 C py 15 0.480860 1 C px
Vector 17 Occ=0.000000D+00 E= 3.505562D-02
MO Center= -1.3D+00, 1.5D+00, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.476280 5 H s 91 3.447770 4 H s
17 1.594803 1 C pz 46 -0.494060 2 C pz
15 -0.179927 1 C px 71 0.153132 3 C pz
43 0.128434 2 C s 72 -0.112761 3 C s
99 0.094016 5 H s 89 -0.093479 4 H s
Vector 18 Occ=0.000000D+00 E= 4.483515D-02
MO Center= 7.3D-01, -7.9D-02, 8.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.686568 9 H s 121 5.358152 7 H s
131 4.313040 8 H s 73 3.809856 3 C px
45 -3.153528 2 C py 44 -2.836850 2 C px
74 2.244663 3 C py 43 -2.103398 2 C s
91 -1.537857 4 H s 101 -1.495439 5 H s
Vector 19 Occ=0.000000D+00 E= 5.574920D-02
MO Center= -9.3D-01, -1.1D+00, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.618492 6 H s 131 -4.112413 8 H s
72 -4.063833 3 C s 43 3.542227 2 C s
141 2.200471 9 H s 91 -2.143941 4 H s
16 2.128361 1 C py 101 -2.091137 5 H s
74 -1.862168 3 C py 45 -1.800580 2 C py
Vector 20 Occ=0.000000D+00 E= 7.866166D-02
MO Center= -4.2D-01, 1.4D-01, -6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.317880 2 C s 72 -11.543414 3 C s
14 -7.717016 1 C s 45 -5.116682 2 C py
121 4.543094 7 H s 15 -3.301962 1 C px
16 3.150392 1 C py 73 2.747575 3 C px
44 -2.473810 2 C px 111 2.101980 6 H s
Vector 21 Occ=0.000000D+00 E= 8.756258D-02
MO Center= 6.0D-01, -4.6D-01, 7.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.665512 4 H s 101 -1.667033 5 H s
75 1.103005 3 C pz 17 0.632303 1 C pz
71 -0.500488 3 C pz 43 -0.307660 2 C s
100 -0.257620 5 H s 90 0.250080 4 H s
72 0.244318 3 C s 73 -0.193273 3 C px
Vector 22 Occ=0.000000D+00 E= 9.305034D-02
MO Center= -7.8D-01, -1.4D-01, -7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.843011 1 C pz 46 -2.500683 2 C pz
91 2.086619 4 H s 101 -2.023651 5 H s
90 1.200996 4 H s 100 -1.178807 5 H s
75 0.650622 3 C pz 15 -0.484766 1 C px
13 0.230393 1 C pz 42 0.210047 2 C pz
Vector 23 Occ=0.000000D+00 E= 9.834476D-02
MO Center= -3.7D-01, 1.1D+00, -6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.266021 2 C s 14 -18.042687 1 C s
72 -11.961571 3 C s 45 -6.006633 2 C py
73 5.935263 3 C px 44 -5.689651 2 C px
121 5.378577 7 H s 15 -5.280556 1 C px
141 -4.777205 9 H s 131 3.740557 8 H s
Vector 24 Occ=0.000000D+00 E= 1.114605D-01
MO Center= 6.2D-01, -1.5D-01, 7.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.542348 2 C s 14 -11.806276 1 C s
44 -5.709143 2 C px 72 -5.054586 3 C s
73 4.604383 3 C px 74 -2.644276 3 C py
111 2.401489 6 H s 121 2.389723 7 H s
45 -2.097359 2 C py 141 -2.021055 9 H s
Vector 25 Occ=0.000000D+00 E= 1.217968D-01
MO Center= -8.6D-01, 5.4D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.370423 1 C s 72 4.390001 3 C s
43 -3.821002 2 C s 111 -3.571819 6 H s
44 3.458647 2 C px 45 2.714596 2 C py
91 -2.584900 4 H s 101 -2.565580 5 H s
141 -2.265127 9 H s 121 -2.189609 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377596D-01
MO Center= 3.0D-01, 1.0D-01, 3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.972863 1 C s 72 -14.762361 3 C s
44 11.797322 2 C px 15 6.704680 1 C px
74 -6.052047 3 C py 121 -5.212189 7 H s
91 2.595903 4 H s 16 -2.520448 1 C py
101 2.526924 5 H s 131 -2.188657 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383188D-01
MO Center= 2.0D-01, -2.8D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.754149 1 C s 43 -7.038269 2 C s
72 -6.634152 3 C s 44 6.217621 2 C px
74 -4.975845 3 C py 131 -4.820010 8 H s
111 -3.637919 6 H s 121 3.099205 7 H s
15 2.893651 1 C px 141 2.258506 9 H s
Vector 28 Occ=0.000000D+00 E= 1.454757D-01
MO Center= -1.4D-01, 1.2D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.592976 4 H s 101 -4.490635 5 H s
17 2.836657 1 C pz 46 2.233162 2 C pz
75 -2.039538 3 C pz 72 1.460922 3 C s
131 -0.748253 8 H s 43 -0.728367 2 C s
42 -0.556878 2 C pz 111 0.477741 6 H s
Vector 29 Occ=0.000000D+00 E= 1.458695D-01
MO Center= 8.8D-01, -1.6D+00, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.101474 3 C s 43 -7.127823 2 C s
131 -6.746092 8 H s 111 4.191489 6 H s
68 -3.277506 3 C s 44 3.069706 2 C px
141 -2.644936 9 H s 74 -2.521619 3 C py
15 2.221798 1 C px 16 1.523449 1 C py
Vector 30 Occ=0.000000D+00 E= 1.598479D-01
MO Center= 7.4D-01, 3.1D-01, 7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.105630 3 C s 45 11.046957 2 C py
73 -9.799820 3 C px 121 -9.622353 7 H s
14 -9.493335 1 C s 141 9.102848 9 H s
131 -5.923717 8 H s 43 4.357168 2 C s
15 -3.441476 1 C px 16 -3.009156 1 C py
Vector 31 Occ=0.000000D+00 E= 1.669909D-01
MO Center= -4.8D-01, 3.0D-02, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.553602 3 C s 43 -38.512817 2 C s
45 17.420910 2 C py 44 -16.590340 2 C px
74 14.696532 3 C py 14 -12.936590 1 C s
111 -10.977168 6 H s 16 -8.488300 1 C py
131 7.690157 8 H s 15 -4.875966 1 C px
Vector 32 Occ=0.000000D+00 E= 1.876675D-01
MO Center= -1.2D+00, 1.0D+00, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.771378 4 H s 101 -2.706855 5 H s
90 -2.368646 4 H s 100 2.308243 5 H s
13 -1.900170 1 C pz 17 1.271434 1 C pz
46 -1.155891 2 C pz 75 0.939282 3 C pz
42 0.561057 2 C pz 72 -0.455633 3 C s
Vector 33 Occ=0.000000D+00 E= 1.963944D-01
MO Center= 1.7D-01, -2.7D-01, 4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.887130 3 C s 43 -17.574377 2 C s
14 -7.086686 1 C s 73 -6.772556 3 C px
44 -5.814209 2 C px 45 4.916116 2 C py
141 4.269445 9 H s 131 -3.193753 8 H s
74 2.916945 3 C py 110 -2.459277 6 H s
Vector 34 Occ=0.000000D+00 E= 2.083007D-01
MO Center= 1.5D-01, -2.6D-01, 3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.940041 1 C s 43 -26.822500 2 C s
44 16.751818 2 C px 15 10.266473 1 C px
74 -5.491821 3 C py 131 -4.068656 8 H s
68 3.872880 3 C s 72 -3.808799 3 C s
130 -3.527164 8 H s 45 -1.949211 2 C py
Vector 35 Occ=0.000000D+00 E= 2.247057D-01
MO Center= 3.3D-01, 4.4D-03, 4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.708529 2 C s 72 -58.661300 3 C s
45 -20.923568 2 C py 14 -19.434963 1 C s
74 -11.087413 3 C py 73 6.666470 3 C px
121 6.603902 7 H s 16 6.129893 1 C py
39 -4.444691 2 C s 15 -4.211755 1 C px
Vector 36 Occ=0.000000D+00 E= 2.614242D-01
MO Center= -3.1D-02, 2.5D-01, -1.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.410268 1 C s 44 15.317530 2 C px
72 -11.462109 3 C s 74 -7.022391 3 C py
121 -6.782801 7 H s 15 6.389080 1 C px
73 -6.343974 3 C px 131 -5.836751 8 H s
141 5.858608 9 H s 39 4.880917 2 C s
Vector 37 Occ=0.000000D+00 E= 2.913226D-01
MO Center= -1.2D+00, 2.9D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.336618 1 C s 72 -22.731389 3 C s
45 -8.800499 2 C py 10 7.752514 1 C s
73 6.953743 3 C px 90 -5.309156 4 H s
100 -5.309756 5 H s 39 -5.144384 2 C s
44 4.720891 2 C px 110 -4.421212 6 H s
Vector 38 Occ=0.000000D+00 E= 3.503848D-01
MO Center= 3.4D-01, -1.8D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.318183 2 C s 14 -19.183358 1 C s
72 -16.683160 3 C s 45 -13.780878 2 C py
73 13.306774 3 C px 44 -12.175727 2 C px
121 8.896092 7 H s 141 -7.261257 9 H s
131 6.956447 8 H s 10 -5.602174 1 C s
Vector 39 Occ=0.000000D+00 E= 3.766867D-01
MO Center= 2.8D-01, -2.7D-01, 4.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.042203 3 C s 68 8.635647 3 C s
39 -7.408081 2 C s 14 5.884080 1 C s
44 5.193925 2 C px 74 -4.387375 3 C py
43 4.286836 2 C s 41 3.891237 2 C py
70 3.901843 3 C py 45 -2.984058 2 C py
Vector 40 Occ=0.000000D+00 E= 4.060507D-01
MO Center= 2.9D-01, -1.7D-01, 4.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.365183 2 C s 68 -6.601491 3 C s
14 -5.983025 1 C s 72 -5.471803 3 C s
45 -4.055788 2 C py 44 -2.692812 2 C px
15 -2.482720 1 C px 121 2.243101 7 H s
64 2.222230 3 C s 39 -1.952296 2 C s
Vector 41 Occ=0.000000D+00 E= 4.348234D-01
MO Center= -1.3D+00, 1.1D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.805674 1 C pz 100 -2.081715 5 H s
90 2.049392 4 H s 91 1.463358 4 H s
101 -1.451243 5 H s 99 1.157291 5 H s
89 -1.136290 4 H s 13 -1.028383 1 C pz
46 -0.726719 2 C pz 42 0.502578 2 C pz
Vector 42 Occ=0.000000D+00 E= 4.383018D-01
MO Center= -8.4D-02, 1.6D-01, -3.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.992184 2 C s 14 -12.755029 1 C s
72 -8.681291 3 C s 10 -5.909503 1 C s
39 -4.995642 2 C s 74 -4.337715 3 C py
141 3.563689 9 H s 131 -3.438789 8 H s
130 -2.892387 8 H s 73 -2.609861 3 C px
Vector 43 Occ=0.000000D+00 E= 4.589752D-01
MO Center= 8.2D-01, 2.5D-01, 8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.335150 1 C s 39 -6.621999 2 C s
121 -3.574872 7 H s 120 -3.474247 7 H s
72 3.066482 3 C s 44 3.047579 2 C px
10 2.788714 1 C s 45 2.737942 2 C py
43 2.371623 2 C s 140 -2.072669 9 H s
Vector 44 Occ=0.000000D+00 E= 4.769072D-01
MO Center= -8.8D-01, 2.3D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.456902 3 C s 43 9.983603 2 C s
45 -6.955398 2 C py 16 5.258375 1 C py
111 5.010016 6 H s 68 -4.793026 3 C s
74 -4.515436 3 C py 44 4.304581 2 C px
131 -4.120962 8 H s 10 -3.810114 1 C s
Vector 45 Occ=0.000000D+00 E= 5.052503D-01
MO Center= -5.8D-01, 3.5D-01, -3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.956376 1 C pz 100 -1.231204 5 H s
90 1.064560 4 H s 17 -1.054328 1 C pz
101 0.988827 5 H s 91 -0.945325 4 H s
42 -0.935029 2 C pz 46 0.898963 2 C pz
10 0.701615 1 C s 55 0.589863 2 C dxz
Vector 46 Occ=0.000000D+00 E= 5.098782D-01
MO Center= 2.4D-01, -1.2D-01, 1.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.675968 1 C s 43 -13.364883 2 C s
72 11.081240 3 C s 39 -5.559559 2 C s
14 5.340688 1 C s 6 -4.296867 1 C s
130 -2.836136 8 H s 27 -2.359135 1 C dyy
120 2.345677 7 H s 29 -2.229595 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.282348D-01
MO Center= 5.6D-01, -1.6D-01, 7.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.965671 1 C pz 17 -0.723348 1 C pz
101 0.680454 5 H s 91 -0.644715 4 H s
46 0.593613 2 C pz 84 -0.592584 3 C dxz
100 -0.571046 5 H s 90 0.554192 4 H s
43 -0.537474 2 C s 72 0.537250 3 C s
Vector 48 Occ=0.000000D+00 E= 5.389151D-01
MO Center= 2.4D-01, -5.9D-01, 4.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.020390 3 C s 68 -11.369000 3 C s
39 9.041272 2 C s 43 -8.118391 2 C s
10 -4.683919 1 C s 64 3.596709 3 C s
44 -3.499498 2 C px 35 -3.046021 2 C s
14 -2.992467 1 C s 121 2.662978 7 H s
Vector 49 Occ=0.000000D+00 E= 5.530347D-01
MO Center= 6.6D-01, -1.7D-02, 7.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.949770 2 C s 72 -12.673373 3 C s
10 6.995767 1 C s 68 -6.377993 3 C s
14 -4.078185 1 C s 45 -3.674710 2 C py
140 3.669682 9 H s 39 -3.642369 2 C s
74 -2.717039 3 C py 6 -2.325642 1 C s
Vector 50 Occ=0.000000D+00 E= 5.599789D-01
MO Center= 1.5D-02, -1.9D-01, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.269641 1 C pz 91 -1.979281 4 H s
101 1.914036 5 H s 90 1.818105 4 H s
100 -1.672888 5 H s 71 1.326749 3 C pz
17 -0.969711 1 C pz 67 -0.675122 3 C pz
75 -0.653886 3 C pz 28 0.625664 1 C dyz
Vector 51 Occ=0.000000D+00 E= 5.627963D-01
MO Center= -7.3D-01, 6.5D-01, -7.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.032581 1 C s 44 8.183773 2 C px
72 -7.891507 3 C s 10 5.702533 1 C s
39 4.371342 2 C s 68 4.200728 3 C s
43 -4.131350 2 C s 15 4.098492 1 C px
74 -3.380321 3 C py 100 -2.636535 5 H s
Vector 52 Occ=0.000000D+00 E= 5.866927D-01
MO Center= -5.6D-01, -5.8D-01, -4.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.887810 2 C s 72 -15.323615 3 C s
10 -10.594064 1 C s 45 -5.702840 2 C py
14 -5.513226 1 C s 68 4.875844 3 C s
110 4.512794 6 H s 39 -3.486535 2 C s
6 2.915105 1 C s 131 2.461102 8 H s
Vector 53 Occ=0.000000D+00 E= 6.004698D-01
MO Center= -4.0D-02, 1.9D-01, 4.7D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.173161 5 H s 91 -2.147624 4 H s
13 2.106028 1 C pz 71 -1.369479 3 C pz
42 1.336509 2 C pz 46 -1.207023 2 C pz
17 -1.185068 1 C pz 90 1.115164 4 H s
75 1.092332 3 C pz 100 -1.085624 5 H s
Vector 54 Occ=0.000000D+00 E= 6.080225D-01
MO Center= -2.4D-01, 1.7D-01, -3.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.396336 2 C s 72 -20.150802 3 C s
39 -15.811512 2 C s 10 10.738593 1 C s
45 -6.308252 2 C py 68 4.058311 3 C s
35 3.913852 2 C s 14 -3.847067 1 C s
11 3.430029 1 C px 15 -3.391584 1 C px
Vector 55 Occ=0.000000D+00 E= 6.409782D-01
MO Center= 4.6D-01, 6.6D-02, 6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.833930 1 C pz 100 -1.112646 5 H s
42 -1.086505 2 C pz 90 1.082591 4 H s
46 0.566598 2 C pz 89 0.452841 4 H s
71 0.449940 3 C pz 99 -0.450746 5 H s
147 0.439461 9 H pz 75 -0.420827 3 C pz
Vector 56 Occ=0.000000D+00 E= 6.756148D-01
MO Center= 5.0D-01, -9.8D-02, 7.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.281832 1 C pz 42 -1.275395 2 C pz
14 0.942918 1 C s 28 0.690826 1 C dyz
43 -0.683275 2 C s 46 0.686339 2 C pz
44 0.602638 2 C px 89 0.598711 4 H s
99 -0.569580 5 H s 127 0.527907 7 H pz
Vector 57 Occ=0.000000D+00 E= 6.880264D-01
MO Center= 8.1D-01, -2.5D-01, 9.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.728723 1 C s 43 -16.401146 2 C s
44 11.242660 2 C px 73 -9.064489 3 C px
45 8.800844 2 C py 72 8.208186 3 C s
120 -6.460965 7 H s 121 -5.928416 7 H s
130 -5.794923 8 H s 131 -4.559926 8 H s
Vector 58 Occ=0.000000D+00 E= 7.046627D-01
MO Center= -8.6D-01, 2.5D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.024840 1 C s 10 -10.113206 1 C s
72 -8.705775 3 C s 43 -7.789764 2 C s
44 5.104683 2 C px 15 4.574367 1 C px
40 -4.580370 2 C px 45 -4.060509 2 C py
11 -4.036296 1 C px 73 3.739101 3 C px
Vector 59 Occ=0.000000D+00 E= 7.247693D-01
MO Center= 7.2D-01, -2.0D-01, 8.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.777848 3 C s 43 22.724110 2 C s
39 -15.733337 2 C s 68 15.585232 3 C s
45 -7.638721 2 C py 74 -6.871409 3 C py
41 6.775114 2 C py 70 6.626005 3 C py
44 5.857461 2 C px 40 -5.296700 2 C px
Vector 60 Occ=0.000000D+00 E= 7.809993D-01
MO Center= -2.0D-01, 3.7D-01, -3.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.528483 1 C s 72 -4.478192 3 C s
41 3.873934 2 C py 43 -3.609002 2 C s
45 -2.967516 2 C py 68 2.847036 3 C s
119 -2.297184 7 H s 12 -2.133916 1 C py
39 2.126630 2 C s 44 1.901599 2 C px
Vector 61 Occ=0.000000D+00 E= 8.008968D-01
MO Center= 2.9D-01, -2.5D-01, 4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.543948 2 C s 10 -5.053977 1 C s
69 4.192723 3 C px 72 4.182990 3 C s
40 -3.843573 2 C px 43 -3.818315 2 C s
68 -3.799499 3 C s 41 -3.577598 2 C py
73 -2.878264 3 C px 45 2.418581 2 C py
Vector 62 Occ=0.000000D+00 E= 8.577087D-01
MO Center= -1.4D+00, 3.8D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.696977 6 H pz 96 0.677167 4 H py
106 -0.657152 5 H py 42 0.394997 2 C pz
86 -0.374528 3 C dyz 107 0.356259 5 H pz
97 0.333458 4 H pz 84 0.323967 3 C dxz
71 -0.227561 3 C pz 127 -0.158313 7 H pz
Vector 63 Occ=0.000000D+00 E= 9.141543D-01
MO Center= 1.0D+00, -9.6D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.138019 1 C s 69 3.765922 3 C px
40 -3.685119 2 C px 43 -3.418618 2 C s
44 2.913499 2 C px 70 2.235433 3 C py
39 1.932646 2 C s 72 -1.898851 3 C s
139 -1.828756 9 H s 11 -1.533353 1 C px
Vector 64 Occ=0.000000D+00 E= 9.324684D-01
MO Center= 1.2D-01, 1.0D-01, 1.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.160060 2 C pz 71 -1.117596 3 C pz
86 -0.906688 3 C dyz 147 0.832242 9 H pz
57 -0.623081 2 C dyz 10 -0.587164 1 C s
13 -0.559637 1 C pz 95 0.560066 4 H px
17 0.547569 1 C pz 55 -0.515103 2 C dxz
Vector 65 Occ=0.000000D+00 E= 9.412339D-01
MO Center= 3.0D-01, -4.3D-02, 3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.888935 1 C s 72 6.282514 3 C s
40 5.816177 2 C px 39 -5.634966 2 C s
11 3.216145 1 C px 45 3.171407 2 C py
14 -1.938344 1 C s 120 -1.862846 7 H s
69 -1.617024 3 C px 43 -1.480083 2 C s
Vector 66 Occ=0.000000D+00 E= 1.006307D+00
MO Center= 2.8D-01, -3.4D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.396704 1 C dyz 89 0.967672 4 H s
99 -0.965568 5 H s 137 -0.909507 8 H pz
71 0.874992 3 C pz 13 0.792763 1 C pz
86 -0.773581 3 C dyz 26 -0.768242 1 C dxz
147 -0.715808 9 H pz 57 0.641416 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.013070D+00
MO Center= 4.4D-01, 1.5D-01, 4.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.702370 2 C pz 71 -1.227564 3 C pz
127 -1.194708 7 H pz 137 0.849739 8 H pz
13 -0.793788 1 C pz 84 0.618920 3 C dxz
26 -0.597986 1 C dxz 28 0.458852 1 C dyz
90 -0.430909 4 H s 117 0.423599 6 H pz
Vector 68 Occ=0.000000D+00 E= 1.055042D+00
MO Center= -4.9D-02, -5.5D-03, -6.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.982158 2 C s 10 -8.050082 1 C s
41 -4.498774 2 C py 35 -3.733050 2 C s
43 -2.808591 2 C s 6 2.705891 1 C s
68 -2.618404 3 C s 58 -2.387460 2 C dzz
72 2.328761 3 C s 27 2.217578 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.096244D+00
MO Center= -7.7D-01, 3.5D-02, -8.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.238175 2 C s 72 -6.449957 3 C s
14 -4.458541 1 C s 39 -3.872354 2 C s
45 -3.864287 2 C py 12 -3.564252 1 C py
16 2.477307 1 C py 68 -2.433377 3 C s
41 2.335783 2 C py 111 2.297849 6 H s
Vector 70 Occ=0.000000D+00 E= 1.106834D+00
MO Center= -2.2D-01, -1.6D-01, -1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.587921 1 C pz 89 1.775825 4 H s
99 -1.742591 5 H s 28 1.556065 1 C dyz
86 1.497675 3 C dyz 42 -1.378892 2 C pz
84 -1.378849 3 C dxz 17 -1.074373 1 C pz
26 -0.915287 1 C dxz 91 -0.699703 4 H s
Vector 71 Occ=0.000000D+00 E= 1.135442D+00
MO Center= 2.4D-02, -2.3D-01, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.292876 1 C s 43 -5.628208 2 C s
68 4.240709 3 C s 40 -3.801329 2 C px
70 3.661782 3 C py 44 2.806171 2 C px
41 2.710918 2 C py 35 -2.348410 2 C s
12 -2.123412 1 C py 10 -2.089075 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161889D+00
MO Center= -3.4D-01, -6.9D-02, -3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.829609 1 C pz 84 1.475628 3 C dxz
26 1.259102 1 C dxz 55 1.018675 2 C dxz
90 0.915037 4 H s 100 -0.917084 5 H s
42 -0.902472 2 C pz 147 -0.775434 9 H pz
117 -0.760201 6 H pz 101 0.718048 5 H s
Vector 73 Occ=0.000000D+00 E= 1.174419D+00
MO Center= -8.8D-01, 2.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.199096 2 C s 72 -5.391913 3 C s
10 -4.875401 1 C s 11 -3.965670 1 C px
35 2.840457 2 C s 56 2.463188 2 C dyy
64 -2.349139 3 C s 14 -2.285872 1 C s
41 -2.134667 2 C py 53 1.827733 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.194809D+00
MO Center= -2.8D-01, 1.2D-01, -2.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.561076 1 C s 68 4.296340 3 C s
12 -2.798827 1 C py 39 -2.771338 2 C s
64 -2.191063 3 C s 45 2.165085 2 C py
82 -1.991477 3 C dxx 120 -1.863942 7 H s
72 1.767336 3 C s 14 1.731623 1 C s
Vector 75 Occ=0.000000D+00 E= 1.245177D+00
MO Center= -3.0D-01, 1.0D-01, -2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.038099 3 C dyz 13 -1.760716 1 C pz
55 -1.469869 2 C dxz 57 1.424970 2 C dyz
26 1.386880 1 C dxz 99 0.941233 5 H s
117 0.883241 6 H pz 89 -0.834226 4 H s
68 -0.732165 3 C s 71 0.641450 3 C pz
Vector 76 Occ=0.000000D+00 E= 1.248913D+00
MO Center= 3.3D-01, 2.8D-02, 3.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.821300 3 C s 64 -4.316506 3 C s
39 -4.064019 2 C s 69 -3.218208 3 C px
85 -2.929101 3 C dyy 87 -2.800648 3 C dzz
82 -2.735695 3 C dxx 41 2.662309 2 C py
10 -2.438651 1 C s 29 2.055788 1 C dzz
Vector 77 Occ=0.000000D+00 E= 1.298001D+00
MO Center= 3.3D-01, -1.1D-01, 4.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.037375 3 C s 72 -7.538590 3 C s
10 -6.468509 1 C s 43 5.997001 2 C s
39 -5.183433 2 C s 40 -3.547385 2 C px
11 -3.383537 1 C px 70 3.198620 3 C py
41 2.558336 2 C py 35 2.240720 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302232D+00
MO Center= -3.7D-01, 7.7D-01, -6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.127037 1 C s 40 7.334711 2 C px
72 6.750207 3 C s 68 -6.410737 3 C s
43 -4.695248 2 C s 70 -2.171960 3 C py
11 2.153228 1 C px 41 -2.160094 2 C py
44 -1.988924 2 C px 45 1.867874 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386588D+00
MO Center= -8.8D-03, 3.6D-02, 4.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.373202 2 C s 43 -17.894973 2 C s
72 13.927548 3 C s 68 -8.531136 3 C s
41 -4.475793 2 C py 35 -4.146360 2 C s
58 -3.701826 2 C dzz 45 3.355688 2 C py
56 -3.024539 2 C dyy 74 2.987525 3 C py
Vector 80 Occ=0.000000D+00 E= 1.391151D+00
MO Center= -5.1D-01, 4.8D-01, -6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.535240 1 C pz 57 1.933687 2 C dyz
90 1.748549 4 H s 100 -1.749371 5 H s
84 -1.624608 3 C dxz 89 1.540498 4 H s
99 -1.522217 5 H s 9 1.358373 1 C pz
97 1.045632 4 H pz 55 0.991831 2 C dxz
Vector 81 Occ=0.000000D+00 E= 1.412158D+00
MO Center= -4.4D-01, 1.7D-01, -4.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.745811 3 C s 43 -4.755648 2 C s
10 -3.181456 1 C s 109 -2.921780 6 H s
44 -2.872051 2 C px 27 2.737922 1 C dyy
74 2.368624 3 C py 6 2.355899 1 C s
12 -2.305462 1 C py 24 2.116455 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.426818D+00
MO Center= 3.7D-01, 1.0D-01, 4.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.385478 3 C s 72 -4.622580 3 C s
43 4.163602 2 C s 70 3.868119 3 C py
41 3.653501 2 C py 10 -2.582755 1 C s
83 -2.477724 3 C dxy 39 -2.266822 2 C s
129 2.182536 8 H s 40 -1.939625 2 C px
Vector 83 Occ=0.000000D+00 E= 1.442096D+00
MO Center= -8.4D-01, 9.2D-02, -9.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.396931 1 C dyz 89 2.446330 4 H s
99 -2.404465 5 H s 57 -2.284516 2 C dyz
13 1.956023 1 C pz 55 1.531584 2 C dxz
86 -1.400008 3 C dyz 9 1.137810 1 C pz
26 1.099018 1 C dxz 117 1.095900 6 H pz
Vector 84 Occ=0.000000D+00 E= 1.450657D+00
MO Center= -3.9D-01, -2.8D-01, -3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.565075 1 C s 39 -7.179243 2 C s
72 -5.215256 3 C s 43 4.831841 2 C s
29 -4.736806 1 C dzz 6 -4.227191 1 C s
68 3.719265 3 C s 24 -3.524504 1 C dxx
44 2.440082 2 C px 99 2.300811 5 H s
Vector 85 Occ=0.000000D+00 E= 1.478515D+00
MO Center= 5.4D-01, -4.1D-01, 7.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.634433 3 C s 10 9.063451 1 C s
72 -7.272957 3 C s 39 -6.407084 2 C s
85 -4.790729 3 C dyy 64 -4.168497 3 C s
35 3.646021 2 C s 6 -3.547311 1 C s
27 -3.086689 1 C dyy 82 -3.004061 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511810D+00
MO Center= 6.0D-01, -1.1D+00, 1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.137768 1 C s 68 7.319537 3 C s
43 -6.404426 2 C s 44 5.965994 2 C px
130 -3.866535 8 H s 10 3.558109 1 C s
39 -3.575571 2 C s 73 -3.223562 3 C px
45 3.016310 2 C py 121 -2.861807 7 H s
Vector 87 Occ=0.000000D+00 E= 1.523891D+00
MO Center= -3.2D-01, 3.0D-01, -4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.214047 1 C dxz 55 2.753138 2 C dxz
89 -2.587553 4 H s 99 2.589177 5 H s
13 -1.826189 1 C pz 84 -1.526727 3 C dxz
28 -1.406455 1 C dyz 9 -1.339819 1 C pz
86 -1.258241 3 C dyz 97 -1.234263 4 H pz
Vector 88 Occ=0.000000D+00 E= 1.529837D+00
MO Center= 9.4D-01, 3.0D-01, 9.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.315817 2 C s 39 10.217527 2 C s
14 7.698127 1 C s 72 6.239162 3 C s
45 5.572284 2 C py 73 -5.081812 3 C px
44 4.669651 2 C px 120 -4.555911 7 H s
121 -3.103818 7 H s 140 2.938305 9 H s
Vector 89 Occ=0.000000D+00 E= 1.558111D+00
MO Center= -5.6D-01, -6.6D-02, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.080128 1 C s 43 -8.331704 2 C s
10 7.842832 1 C s 72 3.868585 3 C s
39 3.014823 2 C s 110 -2.896962 6 H s
129 2.579764 8 H s 68 -2.527062 3 C s
139 -2.478457 9 H s 24 -2.193130 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.597187D+00
MO Center= -8.7D-01, 1.6D-01, -9.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.448074 1 C s 72 -8.015043 3 C s
6 6.219134 1 C s 27 4.223261 1 C dyy
10 -3.683498 1 C s 29 3.558655 1 C dzz
89 -3.233364 4 H s 99 -3.194723 5 H s
45 -3.011464 2 C py 11 -2.885476 1 C px
Vector 91 Occ=0.000000D+00 E= 1.725768D+00
MO Center= -2.4D-01, 5.0D-01, -3.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.176355 1 C s 43 -5.177966 2 C s
54 5.158685 2 C dxy 25 4.488601 1 C dxy
10 -4.080395 1 C s 39 4.062638 2 C s
109 -3.509766 6 H s 56 -3.009683 2 C dyy
6 2.968813 1 C s 64 2.797421 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860143D+00
MO Center= 1.8D-01, 3.8D-02, 2.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.652409 7 H s 56 -6.923138 2 C dyy
82 6.429851 3 C dxx 10 -6.328780 1 C s
139 -6.262553 9 H s 54 -5.595037 2 C dxy
72 -3.918793 3 C s 43 3.764631 2 C s
35 -3.736894 2 C s 64 2.601916 3 C s
Vector 93 Occ=0.000000D+00 E= 2.000192D+00
MO Center= 3.9D-01, -2.5D-02, 4.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.627241 3 C s 14 6.590920 1 C s
53 -6.597629 2 C dxx 129 -6.316339 8 H s
6 6.143286 1 C s 10 -5.979651 1 C s
85 5.918668 3 C dyy 43 -5.588254 2 C s
82 5.569577 3 C dxx 35 -4.868366 2 C s
Vector 94 Occ=0.000000D+00 E= 2.572625D+00
MO Center= -9.3D-01, 4.2D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.407218 4 H s 99 -2.404185 5 H s
13 1.548390 1 C pz 17 -1.069762 1 C pz
88 -0.980851 4 H s 98 0.979622 5 H s
101 0.812435 5 H s 91 -0.803934 4 H s
9 0.751695 1 C pz 97 0.671402 4 H pz
Vector 95 Occ=0.000000D+00 E= 2.684796D+00
MO Center= -1.0D+00, -1.7D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.700854 2 C s 109 3.746230 6 H s
68 -3.605973 3 C s 10 -3.008240 1 C s
139 -2.858264 9 H s 12 2.402364 1 C py
82 2.376516 3 C dxx 35 -2.103455 2 C s
41 -2.078463 2 C py 64 2.056665 3 C s
Vector 96 Occ=0.000000D+00 E= 2.741846D+00
MO Center= 5.4D-01, 6.7D-02, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.261601 7 H s 129 -3.348626 8 H s
39 3.141206 2 C s 35 -2.853112 2 C s
56 -2.694704 2 C dyy 68 -2.324175 3 C s
72 2.199583 3 C s 64 2.115555 3 C s
41 -2.066579 2 C py 6 1.942627 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761681D+00
MO Center= 3.1D-01, 9.5D-02, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.474454 5 H s 89 1.406477 4 H s
38 1.108747 2 C pz 67 0.958576 3 C pz
34 -0.906140 2 C pz 13 0.897137 1 C pz
26 -0.792353 1 C dxz 63 -0.776916 3 C pz
42 -0.658737 2 C pz 9 0.643939 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.810996D+00
MO Center= 4.7D-01, -2.6D-01, 6.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.388021 3 C s 139 3.502524 9 H s
14 -3.361625 1 C s 129 3.293482 8 H s
43 -2.732781 2 C s 68 -2.454469 3 C s
45 2.165484 2 C py 99 -2.151235 5 H s
89 -2.137866 4 H s 41 -1.860268 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898554D+00
MO Center= 7.2D-01, -3.3D-01, 9.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.284149 2 C pz 67 -1.258237 3 C pz
63 0.893771 3 C pz 34 -0.859626 2 C pz
86 -0.747117 3 C dyz 84 0.569806 3 C dxz
57 -0.549266 2 C dyz 26 -0.519682 1 C dxz
80 0.401654 3 C dyz 71 0.361115 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.940463D+00
MO Center= 6.5D-01, -4.1D-01, 8.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.967331 9 H s 69 -2.937497 3 C px
6 -2.686642 1 C s 109 2.583764 6 H s
39 -2.380735 2 C s 53 2.117719 2 C dxx
35 1.994844 2 C s 64 -1.918332 3 C s
119 -1.866460 7 H s 40 1.834651 2 C px
Vector 101 Occ=0.000000D+00 E= 3.051351D+00
MO Center= -3.0D-01, 7.9D-02, -2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.081655 1 C s 43 -4.745477 2 C s
129 3.856764 8 H s 64 -3.750824 3 C s
99 3.358342 5 H s 6 -3.332807 1 C s
89 3.253191 4 H s 85 -3.002036 3 C dyy
109 2.768200 6 H s 82 -2.557940 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113858D+00
MO Center= -2.8D-01, 2.4D-01, -4.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.875832 4 H s 99 -1.706214 5 H s
13 1.424425 1 C pz 28 0.885437 1 C dyz
78 -0.820137 3 C dxz 51 -0.804022 2 C dyz
9 0.721280 1 C pz 22 -0.627379 1 C dyz
57 0.584412 2 C dyz 26 -0.556833 1 C dxz
Vector 103 Occ=0.000000D+00 E= 3.153990D+00
MO Center= -1.5D-01, -9.8D-03, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.058717 1 C s 99 -1.923149 5 H s
119 -1.828818 7 H s 40 1.477025 2 C px
53 1.444940 2 C dxx 35 1.432063 2 C s
89 -1.369558 4 H s 39 -1.240133 2 C s
12 1.178968 1 C py 139 1.091179 9 H s
Vector 104 Occ=0.000000D+00 E= 3.158897D+00
MO Center= 5.5D-01, -3.9D-01, 8.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.218154 4 H s 80 1.203378 3 C dyz
26 0.994236 1 C dxz 10 0.899175 1 C s
49 0.805699 2 C dxz 13 -0.720055 1 C pz
86 -0.648093 3 C dyz 78 0.578075 3 C dxz
84 -0.531345 3 C dxz 57 0.517379 2 C dyz
Vector 105 Occ=0.000000D+00 E= 3.172848D+00
MO Center= 3.9D-01, -2.3D-01, 5.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.330008 3 C s 43 2.138784 2 C s
68 -2.144258 3 C s 82 1.917263 3 C dxx
139 -1.878436 9 H s 54 1.621209 2 C dxy
72 -1.426101 3 C s 39 -1.399761 2 C s
83 1.238931 3 C dxy 87 1.107303 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.213998D+00
MO Center= -5.1D-02, 1.5D-01, 2.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.216019 1 C s 40 3.303046 2 C px
119 -2.451498 7 H s 41 2.063446 2 C py
109 -1.984097 6 H s 70 -1.679104 3 C py
69 -1.547006 3 C px 14 -1.532098 1 C s
11 1.376517 1 C px 85 -1.210917 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.219106D+00
MO Center= -3.4D-01, 1.2D-01, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.106924 1 C dxz 28 -1.069852 1 C dyz
99 0.988928 5 H s 78 -0.913543 3 C dxz
20 -0.888052 1 C dxz 10 -0.787947 1 C s
57 0.758080 2 C dyz 89 -0.727435 4 H s
40 -0.616835 2 C px 22 0.604109 1 C dyz
Vector 108 Occ=0.000000D+00 E= 3.241635D+00
MO Center= -1.9D-01, -7.4D-02, -1.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.631465 3 C s 43 -2.847906 2 C s
41 2.173940 2 C py 25 -1.955222 1 C dxy
72 1.853670 3 C s 69 -1.806180 3 C px
14 1.767438 1 C s 39 -1.485792 2 C s
83 -1.483117 3 C dxy 109 1.489807 6 H s
Vector 109 Occ=0.000000D+00 E= 3.392162D+00
MO Center= 4.2D-01, -2.4D-01, 6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.040147 1 C s 40 4.933572 2 C px
72 4.634444 3 C s 39 -3.034682 2 C s
11 2.736492 1 C px 43 -2.747472 2 C s
45 2.375430 2 C py 68 -2.232489 3 C s
70 -1.801457 3 C py 119 -1.776661 7 H s
Vector 110 Occ=0.000000D+00 E= 3.415088D+00
MO Center= -1.7D-01, 2.7D-01, -3.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.063548 1 C pz 57 1.061533 2 C dyz
26 -1.044112 1 C dxz 49 -1.009819 2 C dxz
10 -0.872103 1 C s 55 0.773983 2 C dxz
28 -0.759540 1 C dyz 22 0.729211 1 C dyz
51 -0.718409 2 C dyz 84 -0.685326 3 C dxz
Vector 111 Occ=0.000000D+00 E= 3.444331D+00
MO Center= 6.6D-02, 1.2D-01, 7.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.182052 3 C s 68 -4.027406 3 C s
43 -3.787964 2 C s 44 -2.661434 2 C px
89 2.536894 4 H s 99 2.473631 5 H s
41 -2.376256 2 C py 6 -2.312737 1 C s
39 2.156005 2 C s 74 1.983183 3 C py
Vector 112 Occ=0.000000D+00 E= 3.483113D+00
MO Center= 1.2D-01, -2.4D-01, 2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.030709 9 H s 64 -1.844781 3 C s
65 -1.842483 3 C px 82 -1.766743 3 C dxx
145 -1.628127 9 H px 25 1.541829 1 C dxy
14 -1.354040 1 C s 41 -1.331696 2 C py
39 1.307973 2 C s 72 1.012305 3 C s
Vector 113 Occ=0.000000D+00 E= 3.528290D+00
MO Center= -3.4D-01, 2.3D-01, -3.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.671530 1 C dxz 55 1.550998 2 C dxz
28 1.387889 1 C dyz 13 1.352593 1 C pz
42 -1.090403 2 C pz 20 -1.003853 1 C dxz
22 -0.942417 1 C dyz 84 -0.776078 3 C dxz
49 -0.769484 2 C dxz 78 0.692182 3 C dxz
Vector 114 Occ=0.000000D+00 E= 3.538837D+00
MO Center= -1.7D-01, 2.5D-02, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.456648 6 H s 129 -3.399240 8 H s
64 3.186702 3 C s 85 2.350878 3 C dyy
139 -2.077336 9 H s 8 1.995477 1 C py
68 -1.915484 3 C s 12 1.784562 1 C py
82 1.757963 3 C dxx 6 -1.736379 1 C s
Vector 115 Occ=0.000000D+00 E= 3.586495D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.390990 5 H s 9 3.351983 1 C pz
89 3.335385 4 H s 28 2.848085 1 C dyz
13 2.527749 1 C pz 5 -1.308963 1 C pz
26 -1.226507 1 C dxz 97 1.180668 4 H pz
107 0.986028 5 H pz 105 -0.888832 5 H px
Vector 116 Occ=0.000000D+00 E= 3.604604D+00
MO Center= 1.3D-01, -3.0D-02, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.143803 2 C s 43 -2.760946 2 C s
119 -2.302655 7 H s 53 2.142815 2 C dxx
11 -1.946038 1 C px 66 -1.915423 3 C py
35 1.831686 2 C s 14 1.596385 1 C s
109 -1.524587 6 H s 70 -1.516313 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667909D+00
MO Center= -1.4D-01, -9.7D-03, -7.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.830072 2 C s 43 -4.625080 2 C s
64 -4.348977 3 C s 129 4.167023 8 H s
85 -3.572382 3 C dyy 53 3.099660 2 C dxx
139 3.009775 9 H s 82 -2.938941 3 C dxx
14 2.712315 1 C s 109 2.658529 6 H s
Vector 118 Occ=0.000000D+00 E= 3.674695D+00
MO Center= 4.4D-01, -8.3D-02, 5.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.245859 2 C dxz 57 -1.246008 2 C dyz
51 1.091021 2 C dyz 49 -1.076380 2 C dxz
86 -1.069381 3 C dyz 80 0.906937 3 C dyz
71 -0.796344 3 C pz 26 0.748236 1 C dxz
28 0.685208 1 C dyz 42 0.499415 2 C pz
Vector 119 Occ=0.000000D+00 E= 3.748150D+00
MO Center= 1.7D-01, 7.9D-02, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.857806 2 C dxy 83 -3.333465 3 C dxy
72 -2.800331 3 C s 14 2.478987 1 C s
37 2.376107 2 C py 119 -2.279727 7 H s
66 2.147545 3 C py 129 1.980220 8 H s
25 1.843618 1 C dxy 68 1.784790 3 C s
Vector 120 Occ=0.000000D+00 E= 3.799295D+00
MO Center= -1.4D+00, 3.8D-01, -1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.696607 6 H pz 93 -0.629003 4 H py
103 0.596126 5 H py 117 -0.537536 6 H pz
106 -0.465626 5 H py 96 0.451888 4 H py
57 0.442927 2 C dyz 104 -0.387600 5 H pz
94 -0.360804 4 H pz 51 -0.335775 2 C dyz
Vector 121 Occ=0.000000D+00 E= 3.812225D+00
MO Center= 7.3D-02, -1.8D-01, 2.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.664285 8 H s 139 2.535635 9 H s
14 2.330429 1 C s 44 2.288819 2 C px
40 -2.147647 2 C px 6 -2.133727 1 C s
83 -2.091878 3 C dxy 29 -2.015624 1 C dzz
56 -1.880458 2 C dyy 65 -1.643092 3 C px
Vector 122 Occ=0.000000D+00 E= 3.828994D+00
MO Center= 3.8D-01, -2.7D-01, 5.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.666636 7 H s 139 -4.380424 9 H s
82 4.039768 3 C dxx 54 -3.449577 2 C dxy
56 -3.366784 2 C dyy 65 2.222044 3 C px
37 -1.865277 2 C py 35 -1.845797 2 C s
68 -1.760978 3 C s 145 1.516253 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935297D+00
MO Center= 7.7D-01, 6.3D-02, 8.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.705556 7 H pz 55 0.672658 2 C dxz
144 0.655717 9 H pz 127 -0.568755 7 H pz
134 0.508666 8 H pz 49 -0.503835 2 C dxz
86 -0.473094 3 C dyz 147 -0.460313 9 H pz
137 -0.451742 8 H pz 80 0.369529 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.944976D+00
MO Center= -9.0D-01, 1.7D-01, -9.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.885069 1 C dxz 9 -0.698780 1 C pz
92 -0.666616 4 H px 102 0.609654 5 H px
134 0.602465 8 H pz 20 -0.568605 1 C dxz
99 0.528988 5 H s 107 -0.501314 5 H pz
89 -0.486677 4 H s 95 0.482803 4 H px
Vector 125 Occ=0.000000D+00 E= 3.995352D+00
MO Center= 1.4D+00, -4.8D-01, 1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.950485 3 C dxz 144 -0.914373 9 H pz
78 0.897714 3 C dxz 147 0.817675 9 H pz
43 0.436202 2 C s 86 -0.417690 3 C dyz
57 0.404127 2 C dyz 55 0.381336 2 C dxz
124 0.368682 7 H pz 127 -0.365417 7 H pz
Vector 126 Occ=0.000000D+00 E= 3.996303D+00
MO Center= 7.4D-01, -5.3D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.692978 2 C s 14 -1.825504 1 C s
10 -1.279320 1 C s 72 -1.152091 3 C s
56 1.054554 2 C dyy 53 -0.942292 2 C dxx
143 -0.850628 9 H py 12 0.842451 1 C py
54 0.759428 2 C dxy 110 0.751278 6 H s
Vector 127 Occ=0.000000D+00 E= 4.009649D+00
MO Center= -6.4D-01, 3.5D-01, -8.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.190787 3 C s 43 -2.774481 2 C s
45 2.141159 2 C py 68 -1.974178 3 C s
40 1.691440 2 C px 10 1.658825 1 C s
39 1.652818 2 C s 54 -1.617536 2 C dxy
73 -1.302886 3 C px 56 -1.221514 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.018570D+00
MO Center= 3.8D-01, -5.9D-02, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.809109 2 C dyz 124 0.753961 7 H pz
134 -0.742430 8 H pz 127 -0.689669 7 H pz
51 -0.661344 2 C dyz 137 0.625540 8 H pz
86 0.565667 3 C dyz 28 -0.542953 1 C dyz
80 -0.525016 3 C dyz 9 -0.363560 1 C pz
Vector 129 Occ=0.000000D+00 E= 4.055907D+00
MO Center= -4.8D-01, 1.8D-01, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.300989 1 C s 39 -3.110366 2 C s
72 -3.048466 3 C s 68 1.526188 3 C s
129 -1.512739 8 H s 36 -1.305701 2 C px
109 -1.268556 6 H s 119 1.263898 7 H s
44 1.229234 2 C px 7 -1.174269 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114337D+00
MO Center= -1.3D+00, 3.9D-02, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.951537 1 C dyz 114 0.929316 6 H pz
13 0.921981 1 C pz 117 -0.908172 6 H pz
22 0.624778 1 C dyz 9 -0.582343 1 C pz
20 0.561652 1 C dxz 26 -0.533934 1 C dxz
42 -0.416960 2 C pz 93 0.411450 4 H py
Vector 131 Occ=0.000000D+00 E= 4.131078D+00
MO Center= -1.3D+00, 7.6D-01, -1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.383589 2 C s 12 1.193554 1 C py
119 1.104985 7 H s 10 -1.012389 1 C s
72 -1.016051 3 C s 54 -0.953824 2 C dxy
27 0.922734 1 C dyy 41 -0.837849 2 C py
56 -0.720781 2 C dyy 8 -0.703711 1 C py
Vector 132 Occ=0.000000D+00 E= 4.152831D+00
MO Center= -3.7D-01, -9.8D-02, -3.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.471003 2 C s 119 3.400745 7 H s
43 -3.203637 2 C s 10 -2.928604 1 C s
56 -2.884168 2 C dyy 14 2.817533 1 C s
35 -2.469910 2 C s 82 1.989010 3 C dxx
64 1.861585 3 C s 54 -1.845816 2 C dxy
Vector 133 Occ=0.000000D+00 E= 4.202129D+00
MO Center= 5.7D-01, -5.2D-01, 8.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.761705 3 C s 39 -3.434445 2 C s
72 -3.212714 3 C s 43 3.001281 2 C s
64 -1.977130 3 C s 70 1.850921 3 C py
10 -1.678370 1 C s 40 -1.606846 2 C px
35 1.581042 2 C s 56 1.564451 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.271760D+00
MO Center= -3.7D-01, 6.8D-01, -5.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.637419 3 C s 39 -3.158054 2 C s
41 2.375941 2 C py 14 2.030184 1 C s
72 -1.869420 3 C s 53 1.859318 2 C dxx
85 -1.577305 3 C dyy 54 -1.294003 2 C dxy
10 1.241580 1 C s 129 1.198937 8 H s
Vector 135 Occ=0.000000D+00 E= 4.443726D+00
MO Center= 2.3D-03, 5.3D-02, 1.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.668668 1 C s 39 3.210403 2 C s
139 2.764039 9 H s 43 -2.543676 2 C s
68 -2.312570 3 C s 119 -2.182677 7 H s
82 -2.096316 3 C dxx 129 1.800017 8 H s
54 1.342709 2 C dxy 64 -1.315287 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643508D+00
MO Center= 7.3D-01, -3.4D-01, 9.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.353009 1 C s 43 -3.771899 2 C s
129 -2.449061 8 H s 85 2.026239 3 C dyy
53 -2.010697 2 C dxx 44 1.928155 2 C px
68 1.927124 3 C s 35 -1.916525 2 C s
139 -1.877779 9 H s 6 1.717427 1 C s
Vector 137 Occ=0.000000D+00 E= 4.914055D+00
MO Center= 6.1D-02, 3.6D-01, 6.9D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.242831 1 C s 53 -2.171600 2 C dxx
10 -1.910223 1 C s 139 -1.911815 9 H s
24 1.739175 1 C dxx 7 1.665575 1 C px
36 1.531268 2 C px 82 1.427162 3 C dxx
64 1.414124 3 C s 29 1.378054 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.049884D+00
MO Center= -1.4D+00, 7.1D-01, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.412102 1 C pz 22 1.210020 1 C dyz
20 -0.928623 1 C dxz 89 0.866649 4 H s
99 -0.866774 5 H s 94 0.776991 4 H pz
104 0.662352 5 H pz 90 -0.547714 4 H s
100 0.540042 5 H s 55 0.466910 2 C dxz
Vector 139 Occ=0.000000D+00 E= 5.063921D+00
MO Center= 3.7D-01, -7.4D-01, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.846671 2 C px 14 1.810079 1 C s
73 -1.243326 3 C px 66 1.190650 3 C py
130 -1.120629 8 H s 74 -1.015638 3 C py
140 0.943808 9 H s 77 -0.824107 3 C dxy
129 0.784171 8 H s 133 0.786771 8 H py
Vector 140 Occ=0.000000D+00 E= 5.184550D+00
MO Center= 3.8D-01, -8.4D-02, 4.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.041479 2 C s 54 -2.774060 2 C dxy
37 -2.631438 2 C py 66 -2.384959 3 C py
72 -2.363868 3 C s 119 2.134958 7 H s
83 1.827247 3 C dxy 139 -1.596141 9 H s
39 -1.553309 2 C s 65 1.535364 3 C px
Vector 141 Occ=0.000000D+00 E= 5.224987D+00
MO Center= -3.7D-01, -3.8D-02, -3.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.619285 2 C dyy 119 -2.337661 7 H s
82 -2.079650 3 C dxx 54 2.054759 2 C dxy
35 1.635162 2 C s 72 1.626309 3 C s
43 -1.496045 2 C s 8 1.422031 1 C py
45 1.392522 2 C py 64 -1.382068 3 C s
Vector 142 Occ=0.000000D+00 E= 8.655483D+00
MO Center= 7.0D-01, -2.1D-01, 8.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.395788 2 C s 64 -5.379781 3 C s
39 -4.750433 2 C s 35 -4.429879 2 C s
68 -3.486126 3 C s 14 -2.770801 1 C s
72 -2.431919 3 C s 76 2.295468 3 C dxx
79 2.266203 3 C dyy 81 2.271769 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812826D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.167420 1 C s 6 6.664112 1 C s
21 -3.165461 1 C dyy 23 -3.175015 1 C dzz
18 -3.131294 1 C dxx 27 -2.504038 1 C dyy
24 -2.396255 1 C dxx 29 -2.401075 1 C dzz
43 -2.262554 2 C s 14 1.891977 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948656D+00
MO Center= 6.2D-01, -1.6D-01, 7.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.761499 2 C s 68 -5.899628 3 C s
35 4.404424 2 C s 64 -4.260015 3 C s
43 -3.769813 2 C s 72 3.784407 3 C s
50 -2.317386 2 C dyy 52 -2.307117 2 C dzz
47 -2.273402 2 C dxx 79 2.192668 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465912D+01
MO Center= 6.8D-01, -2.6D-01, 8.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.236074 2 C s 64 -5.103107 3 C s
39 -4.994296 2 C s 68 -4.776751 3 C s
35 -3.391435 2 C s 14 -3.334635 1 C s
60 3.342484 3 C s 31 2.808144 2 C s
72 -2.252300 3 C s 53 2.008809 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532619D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.683398 1 C s 6 5.672996 1 C s
2 -4.379715 1 C s 39 -3.627194 2 C s
27 -2.771366 1 C dyy 23 -2.689982 1 C dzz
21 -2.670100 1 C dyy 18 -2.628510 1 C dxx
24 -2.614438 1 C dxx 29 -2.581374 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561357D+01
MO Center= 5.9D-01, -1.3D-01, 7.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.810315 2 C s 68 -6.676649 3 C s
43 -5.515515 2 C s 72 4.902878 3 C s
35 4.168240 2 C s 64 -3.648403 3 C s
31 -3.352216 2 C s 60 3.011101 3 C s
53 -2.489578 2 C dxx 58 -2.265037 2 C dzz
center of mass
--------------
x = 0.05080583 y = -0.00362563 z = 0.01211247
moments of inertia (a.u.)
------------------
69.412243153761 59.923540485495 -18.676540977807
59.923540485495 165.004799797114 8.458925863476
-18.676540977807 8.458925863476 218.690972273060
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137285 -0.060475 -0.060475 -0.016336
1 0 1 0 0.094314 0.045952 0.045952 0.002410
1 0 0 1 -0.020392 -0.082421 -0.082421 0.144450
2 2 0 0 -14.574649 -58.046818 -58.046818 101.518986
2 1 1 0 0.017719 17.913156 17.913156 -35.808594
2 1 0 1 0.196485 -5.775304 -5.775304 11.747092
2 0 2 0 -14.233626 -28.947400 -28.947400 43.661173
2 0 1 1 -0.074390 2.574574 2.574574 -5.223537
2 0 0 2 -16.395580 -11.672784 -11.672784 6.949987
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219368 0.719450 -0.262454 -0.000003 -0.000060 -0.000266
2 C 0.593337 0.664592 0.052115 -0.000095 0.000156 0.000855
3 C 1.987643 -1.410058 0.271436 0.000067 -0.000149 -0.000166
4 H -2.752253 1.673464 -2.014744 -0.000141 -0.000022 -0.000010
5 H -3.113959 1.767445 1.275697 0.000157 0.000031 0.000013
6 H -3.013481 -1.180164 -0.297302 0.000009 0.000011 -0.000116
7 H 1.531512 2.489506 0.082974 0.000043 -0.000041 -0.000273
8 H 1.144679 -3.275419 0.244992 0.000004 0.000040 0.000019
9 H 4.017494 -1.316324 0.486252 -0.000040 0.000036 -0.000057
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.07 |
----------------------------------------
| WALL | 0.01 | 0.07 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -117.95309158 -3.0D-06 0.00013 0.00005 0.00098 0.00244 18.3
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49798 0.00002
2 Stretch 1 4 1.09280 0.00003
3 Stretch 1 5 1.09279 -0.00004
4 Stretch 1 6 1.08969 -0.00001
5 Stretch 2 3 1.32784 0.00006
6 Stretch 2 7 1.08597 -0.00002
7 Stretch 3 8 1.08331 -0.00004
8 Stretch 3 9 1.08129 -0.00004
9 Bend 1 2 3 125.29974 -0.00001
10 Bend 1 2 7 116.01977 0.00002
11 Bend 2 1 4 111.07818 0.00012
12 Bend 2 1 5 110.94684 -0.00013
13 Bend 2 1 6 111.54188 0.00001
14 Bend 2 3 8 121.56317 0.00001
15 Bend 2 3 9 121.55111 -0.00003
16 Bend 3 2 7 118.67848 -0.00001
17 Bend 4 1 5 106.60607 0.00000
18 Bend 4 1 6 108.19754 -0.00006
19 Bend 5 1 6 108.28232 0.00006
20 Bend 8 3 9 116.88570 0.00002
21 Torsion 1 2 3 8 -0.31246 -0.00006
22 Torsion 1 2 3 9 179.73614 -0.00008
23 Torsion 3 2 1 4 -120.95344 0.00004
24 Torsion 3 2 1 5 120.65467 0.00004
25 Torsion 3 2 1 6 -0.15815 0.00004
26 Torsion 4 1 2 7 58.52177 -0.00007
27 Torsion 5 1 2 7 -59.87013 -0.00006
28 Torsion 6 1 2 7 179.31706 -0.00006
29 Torsion 7 2 3 8 -179.77491 0.00005
30 Torsion 7 2 3 9 0.27369 0.00003
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Time after variat. SCF: 18.6
Time prior to 1st pass: 18.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530911405 -1.89D+02 2.95D-05 1.78D-05 18.8
d= 0,ls=0.0,diis 2 -117.9530945342 -3.39D-06 4.07D-06 1.46D-07 19.0
d= 0,ls=0.0,diis 3 -117.9530945760 -4.18D-08 1.01D-06 2.79D-08 19.2
Total DFT energy = -117.953094575962
One electron energy = -297.144959021525
Coulomb energy = 126.835482359931
Exchange-Corr. energy = -18.508519676551
Nuclear repulsion energy = 70.864901762184
Numeric. integr. density = 23.999995065966
Total iterative time = 0.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017929D+01
MO Center= 3.1D-01, 3.5D-01, 2.7D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564834 2 C s 31 0.452873 2 C s
39 0.068691 2 C s 43 -0.057933 2 C s
72 0.035953 3 C s 35 0.029853 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016973D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452962 1 C s
10 0.059295 1 C s 6 0.035735 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016315D+01
MO Center= 1.1D+00, -7.5D-01, 1.4D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564852 3 C s 60 0.452962 3 C s
68 0.057687 3 C s 64 0.036863 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911387D-01
MO Center= 7.9D-02, 6.2D-02, 9.4D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343858 2 C s 64 0.256251 3 C s
6 0.252784 1 C s 39 0.139948 2 C s
31 -0.128678 2 C s 68 0.098089 3 C s
60 -0.096635 3 C s 2 -0.093501 1 C s
30 -0.086657 2 C s 10 0.079653 1 C s
Vector 5 Occ=2.000000D+00 E=-6.899031D-01
MO Center= -2.6D-01, 1.3D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341902 1 C s 64 -0.307086 3 C s
10 0.148709 1 C s 2 -0.126098 1 C s
68 -0.118467 3 C s 36 -0.112065 2 C px
60 0.110476 3 C s 1 -0.084130 1 C s
89 0.082909 4 H s 99 0.082896 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579170D-01
MO Center= 3.8D-01, -8.0D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300886 2 C s 64 -0.232537 3 C s
119 0.140340 7 H s 39 0.132506 2 C s
6 -0.129940 1 C s 129 -0.116698 8 H s
66 0.115123 3 C py 118 0.114523 7 H s
68 -0.110293 3 C s 31 -0.101667 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717808D-01
MO Center= 4.5D-01, -6.8D-02, 5.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204349 3 C px 139 0.171825 9 H s
37 0.159068 2 C py 61 0.150996 3 C px
8 0.126852 1 C py 138 0.125205 9 H s
119 0.121901 7 H s 33 0.117616 2 C py
69 0.097586 3 C px 7 -0.091934 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268096D-01
MO Center= 2.2D-02, -3.9D-01, 1.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225992 3 C py 129 -0.182059 8 H s
36 0.175830 2 C px 62 0.166185 3 C py
7 -0.160282 1 C px 109 0.132818 6 H s
128 -0.125237 8 H s 32 0.123327 2 C px
37 -0.121114 2 C py 70 0.117747 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170788D-01
MO Center= -1.2D+00, 5.7D-01, -1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276375 1 C pz 5 0.197044 1 C pz
89 -0.195555 4 H s 99 0.195880 5 H s
13 0.165907 1 C pz 88 -0.137407 4 H s
98 0.137554 5 H s 38 0.107129 2 C pz
90 -0.089316 4 H s 100 0.089348 5 H s
Vector 10 Occ=2.000000D+00 E=-3.769982D-01
MO Center= -5.5D-01, 1.1D-01, -6.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.227072 1 C py 109 -0.181591 6 H s
4 0.163696 1 C py 65 -0.152762 3 C px
12 0.150361 1 C py 37 -0.133091 2 C py
108 -0.124735 6 H s 89 0.122988 4 H s
99 0.122549 5 H s 139 -0.117137 9 H s
Vector 11 Occ=2.000000D+00 E=-3.501845D-01
MO Center= 3.5D-01, -6.0D-02, 4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178053 1 C px 119 -0.176227 7 H s
36 -0.170704 2 C px 129 -0.146115 8 H s
139 0.138437 9 H s 118 -0.130341 7 H s
37 -0.127203 2 C py 3 0.123184 1 C px
65 0.123183 3 C px 32 -0.117123 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631351D-01
MO Center= 5.3D-01, -1.7D-01, 6.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274700 3 C pz 38 0.252825 2 C pz
71 0.236011 3 C pz 42 0.210028 2 C pz
63 0.183472 3 C pz 34 0.167430 2 C pz
89 0.094897 4 H s 99 -0.095029 5 H s
100 -0.079131 5 H s 9 -0.078554 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.692277D-03
MO Center= -6.1D-01, 5.3D-01, -8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.170667 1 C s 43 -3.723093 2 C s
72 2.463763 3 C s 44 1.838534 2 C px
121 -1.659250 7 H s 45 1.298455 2 C py
91 -1.032536 4 H s 101 -1.031806 5 H s
131 -1.031567 8 H s 111 -0.979688 6 H s
Vector 14 Occ=0.000000D+00 E= 8.908419D-04
MO Center= 5.7D-01, -3.2D-01, 8.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.861763 2 C pz 75 -0.812374 3 C pz
101 -0.474495 5 H s 91 0.454032 4 H s
42 0.427179 2 C pz 71 -0.357215 3 C pz
38 0.276365 2 C pz 67 -0.225251 3 C pz
34 0.184983 2 C pz 63 -0.152427 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.556896D-02
MO Center= 4.8D-01, 3.1D-01, 4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.071741 1 C s 121 2.226387 7 H s
43 -1.878700 2 C s 141 1.806714 9 H s
111 -1.646750 6 H s 72 -1.593450 3 C s
45 -0.831284 2 C py 73 -0.644744 3 C px
101 -0.642552 5 H s 91 -0.635124 4 H s
Vector 16 Occ=0.000000D+00 E= 1.733420D-02
MO Center= 4.9D-01, -1.1D+00, 9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.090515 3 C s 43 -4.400731 2 C s
131 -2.548726 8 H s 141 -1.147208 9 H s
91 1.021357 4 H s 101 1.014166 5 H s
121 0.982209 7 H s 73 -0.545197 3 C px
45 0.531293 2 C py 15 0.481015 1 C px
Vector 17 Occ=0.000000D+00 E= 3.505533D-02
MO Center= -1.3D+00, 1.5D+00, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.457312 4 H s 101 -3.467035 5 H s
17 1.595140 1 C pz 46 -0.495223 2 C pz
15 -0.180876 1 C px 71 0.153100 3 C pz
89 -0.093617 4 H s 99 0.093906 5 H s
9 0.083341 1 C pz 5 0.073450 1 C pz
Vector 18 Occ=0.000000D+00 E= 4.483021D-02
MO Center= 7.3D-01, -7.9D-02, 8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.685447 9 H s 121 5.357874 7 H s
131 4.312039 8 H s 73 3.810685 3 C px
45 -3.157154 2 C py 44 -2.835269 2 C px
74 2.242294 3 C py 43 -2.089422 2 C s
91 -1.530292 4 H s 101 -1.503388 5 H s
Vector 19 Occ=0.000000D+00 E= 5.575318D-02
MO Center= -9.3D-01, -1.1D+00, -6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.617807 6 H s 131 -4.112011 8 H s
72 -4.060723 3 C s 43 3.539026 2 C s
141 2.200730 9 H s 16 2.127701 1 C py
91 -2.125837 4 H s 101 -2.108978 5 H s
74 -1.860966 3 C py 45 -1.799113 2 C py
Vector 20 Occ=0.000000D+00 E= 7.865637D-02
MO Center= -4.3D-01, 1.4D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.329552 2 C s 72 -11.554353 3 C s
14 -7.718209 1 C s 45 -5.120405 2 C py
121 4.543481 7 H s 15 -3.299934 1 C px
16 3.151041 1 C py 73 2.750781 3 C px
44 -2.472658 2 C px 111 2.102985 6 H s
Vector 21 Occ=0.000000D+00 E= 8.756045D-02
MO Center= 6.0D-01, -4.6D-01, 7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.675038 5 H s 91 1.657563 4 H s
75 1.106972 3 C pz 17 0.629777 1 C pz
71 -0.500323 3 C pz 100 -0.259008 5 H s
90 0.249069 4 H s 73 -0.164776 3 C px
67 -0.154162 3 C pz 43 -0.145648 2 C s
Vector 22 Occ=0.000000D+00 E= 9.305358D-02
MO Center= -7.8D-01, -1.4D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.841767 1 C pz 46 -2.500453 2 C pz
91 2.063459 4 H s 101 -2.047736 5 H s
90 1.196627 4 H s 100 -1.183624 5 H s
75 0.656534 3 C pz 15 -0.492484 1 C px
43 0.285096 2 C s 13 0.230157 1 C pz
Vector 23 Occ=0.000000D+00 E= 9.833982D-02
MO Center= -3.7D-01, 1.1D+00, -6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.265099 2 C s 14 -18.040812 1 C s
72 -11.961701 3 C s 45 -6.005743 2 C py
73 5.934208 3 C px 44 -5.686255 2 C px
121 5.376839 7 H s 15 -5.283817 1 C px
141 -4.776429 9 H s 131 3.741462 8 H s
Vector 24 Occ=0.000000D+00 E= 1.114611D-01
MO Center= 6.2D-01, -1.5D-01, 7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.563050 2 C s 14 -11.808397 1 C s
44 -5.709195 2 C px 72 -5.069145 3 C s
73 4.610506 3 C px 74 -2.649262 3 C py
111 2.400690 6 H s 121 2.389747 7 H s
45 -2.099690 2 C py 141 -2.024866 9 H s
Vector 25 Occ=0.000000D+00 E= 1.217933D-01
MO Center= -8.6D-01, 5.4D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.371859 1 C s 72 4.394139 3 C s
43 -3.829612 2 C s 111 -3.572382 6 H s
44 3.458249 2 C px 45 2.715854 2 C py
91 -2.577643 4 H s 101 -2.573191 5 H s
141 -2.264132 9 H s 121 -2.190034 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377629D-01
MO Center= 3.0D-01, 1.0D-01, 3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.972294 1 C s 72 -14.754267 3 C s
44 11.795260 2 C px 15 6.705299 1 C px
74 -6.044011 3 C py 121 -5.215079 7 H s
91 2.581867 4 H s 101 2.540797 5 H s
16 -2.521192 1 C py 131 -2.180068 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383162D-01
MO Center= 2.0D-01, -2.8D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.774032 1 C s 43 -7.048174 2 C s
72 -6.640242 3 C s 44 6.230623 2 C px
74 -4.979627 3 C py 131 -4.822262 8 H s
111 -3.636248 6 H s 121 3.096689 7 H s
15 2.898487 1 C px 141 2.255704 9 H s
Vector 28 Occ=0.000000D+00 E= 1.454776D-01
MO Center= -1.6D-01, 1.4D-01, -6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.576906 4 H s 101 -4.554646 5 H s
17 2.839406 1 C pz 46 2.235315 2 C pz
75 -2.051161 3 C pz 72 0.563487 3 C s
42 -0.559609 2 C pz 71 0.354266 3 C pz
100 -0.312093 5 H s 90 0.300246 4 H s
Vector 29 Occ=0.000000D+00 E= 1.458602D-01
MO Center= 9.0D-01, -1.6D+00, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.167779 3 C s 43 -7.152770 2 C s
131 -6.776502 8 H s 111 4.214850 6 H s
68 -3.295704 3 C s 44 3.056989 2 C px
141 -2.666168 9 H s 74 -2.534925 3 C py
15 2.209870 1 C px 16 1.535936 1 C py
Vector 30 Occ=0.000000D+00 E= 1.598348D-01
MO Center= 7.4D-01, 3.1D-01, 7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.045153 2 C py 72 11.099230 3 C s
73 -9.798445 3 C px 121 -9.620860 7 H s
14 -9.469040 1 C s 141 9.100772 9 H s
131 -5.929096 8 H s 43 4.343873 2 C s
15 -3.434580 1 C px 16 -3.004583 1 C py
Vector 31 Occ=0.000000D+00 E= 1.669935D-01
MO Center= -4.8D-01, 3.0D-02, -5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.577444 3 C s 43 -38.516960 2 C s
45 17.429756 2 C py 44 -16.598656 2 C px
74 14.697434 3 C py 14 -12.955427 1 C s
111 -10.977964 6 H s 16 -8.487706 1 C py
131 7.685809 8 H s 15 -4.885112 1 C px
Vector 32 Occ=0.000000D+00 E= 1.876822D-01
MO Center= -1.2D+00, 1.0D+00, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.750472 4 H s 101 -2.728840 5 H s
90 -2.348717 4 H s 100 2.332875 5 H s
13 -1.901073 1 C pz 17 1.267567 1 C pz
46 -1.164685 2 C pz 75 0.920562 3 C pz
42 0.562753 2 C pz 89 -0.426207 4 H s
Vector 33 Occ=0.000000D+00 E= 1.963701D-01
MO Center= 1.7D-01, -2.8D-01, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.874476 3 C s 43 -17.575879 2 C s
14 -7.075512 1 C s 73 -6.777710 3 C px
44 -5.803783 2 C px 45 4.911525 2 C py
141 4.276982 9 H s 131 -3.204286 8 H s
74 2.907177 3 C py 110 -2.459853 6 H s
Vector 34 Occ=0.000000D+00 E= 2.082925D-01
MO Center= 1.5D-01, -2.6D-01, 3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.944036 1 C s 43 -26.794048 2 C s
44 16.760986 2 C px 15 10.270090 1 C px
74 -5.499608 3 C py 131 -4.068975 8 H s
68 3.870733 3 C s 72 -3.846729 3 C s
130 -3.526581 8 H s 45 -1.963496 2 C py
Vector 35 Occ=0.000000D+00 E= 2.246814D-01
MO Center= 3.3D-01, 4.3D-03, 4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.741496 2 C s 72 -58.690060 3 C s
45 -20.926491 2 C py 14 -19.439202 1 C s
74 -11.090290 3 C py 73 6.669239 3 C px
121 6.599326 7 H s 16 6.130613 1 C py
39 -4.442132 2 C s 15 -4.214735 1 C px
Vector 36 Occ=0.000000D+00 E= 2.614250D-01
MO Center= -3.1D-02, 2.5D-01, -1.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.417448 1 C s 44 15.315741 2 C px
72 -11.412480 3 C s 74 -7.012815 3 C py
121 -6.790358 7 H s 15 6.392564 1 C px
73 -6.351998 3 C px 131 -5.835616 8 H s
141 5.860295 9 H s 39 4.886419 2 C s
Vector 37 Occ=0.000000D+00 E= 2.913071D-01
MO Center= -1.2D+00, 2.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.341966 1 C s 72 -22.759537 3 C s
45 -8.809118 2 C py 10 7.750587 1 C s
73 6.953490 3 C px 90 -5.311606 4 H s
100 -5.307196 5 H s 39 -5.142969 2 C s
44 4.733179 2 C px 110 -4.421494 6 H s
Vector 38 Occ=0.000000D+00 E= 3.504013D-01
MO Center= 3.4D-01, -1.8D-01, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.359269 2 C s 14 -19.190113 1 C s
72 -16.714593 3 C s 45 -13.791572 2 C py
73 13.313878 3 C px 44 -12.167208 2 C px
121 8.896598 7 H s 141 -7.263908 9 H s
131 6.952795 8 H s 10 -5.602343 1 C s
Vector 39 Occ=0.000000D+00 E= 3.767223D-01
MO Center= 2.8D-01, -2.7D-01, 4.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.051530 3 C s 68 8.638298 3 C s
39 -7.407518 2 C s 14 5.895368 1 C s
44 5.207915 2 C px 74 -4.396512 3 C py
43 4.291725 2 C s 41 3.892897 2 C py
70 3.901883 3 C py 45 -2.978890 2 C py
Vector 40 Occ=0.000000D+00 E= 4.060230D-01
MO Center= 2.9D-01, -1.7D-01, 4.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.372192 2 C s 68 -6.600746 3 C s
14 -5.983914 1 C s 72 -5.478045 3 C s
45 -4.059612 2 C py 44 -2.691902 2 C px
15 -2.481572 1 C px 121 2.243899 7 H s
64 2.221591 3 C s 39 -1.953101 2 C s
Vector 41 Occ=0.000000D+00 E= 4.348349D-01
MO Center= -1.3D+00, 1.1D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.802318 1 C pz 100 -2.078342 5 H s
90 2.054557 4 H s 91 1.464636 4 H s
101 -1.451648 5 H s 99 1.150001 5 H s
89 -1.143761 4 H s 13 -1.025036 1 C pz
46 -0.730529 2 C pz 42 0.507363 2 C pz
Vector 42 Occ=0.000000D+00 E= 4.382823D-01
MO Center= -8.4D-02, 1.6D-01, -7.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.998719 2 C s 14 -12.763228 1 C s
72 -8.689033 3 C s 10 -5.911435 1 C s
39 -4.995711 2 C s 74 -4.333420 3 C py
141 3.561541 9 H s 131 -3.432876 8 H s
130 -2.890771 8 H s 73 -2.605908 3 C px
Vector 43 Occ=0.000000D+00 E= 4.589730D-01
MO Center= 8.2D-01, 2.5D-01, 8.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.335542 1 C s 39 -6.625206 2 C s
121 -3.576902 7 H s 120 -3.474914 7 H s
72 3.072538 3 C s 44 3.046065 2 C px
10 2.783370 1 C s 45 2.742227 2 C py
43 2.372153 2 C s 140 -2.072202 9 H s
Vector 44 Occ=0.000000D+00 E= 4.768998D-01
MO Center= -8.8D-01, 2.3D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.485811 3 C s 43 10.007231 2 C s
45 -6.965310 2 C py 16 5.260241 1 C py
111 5.011516 6 H s 68 -4.788154 3 C s
74 -4.517324 3 C py 44 4.306565 2 C px
131 -4.118510 8 H s 10 -3.815159 1 C s
Vector 45 Occ=0.000000D+00 E= 5.052512D-01
MO Center= -5.8D-01, 3.5D-01, -6.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.955006 1 C pz 100 -1.189135 5 H s
90 1.108626 4 H s 17 -1.058864 1 C pz
91 -0.970649 4 H s 101 0.967137 5 H s
42 -0.944065 2 C pz 46 0.896720 2 C pz
55 0.590587 2 C dxz 28 0.577730 1 C dyz
Vector 46 Occ=0.000000D+00 E= 5.098638D-01
MO Center= 2.4D-01, -1.2D-01, 2.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.688719 1 C s 43 -13.362392 2 C s
72 11.068682 3 C s 39 -5.567464 2 C s
14 5.345343 1 C s 6 -4.301619 1 C s
130 -2.840522 8 H s 27 -2.361044 1 C dyy
120 2.349305 7 H s 29 -2.233486 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.282453D-01
MO Center= 5.6D-01, -1.6D-01, 7.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.962414 1 C pz 17 -0.728142 1 C pz
101 0.670173 5 H s 91 -0.655268 4 H s
46 0.598957 2 C pz 84 -0.592279 3 C dxz
90 0.572018 4 H s 100 -0.551708 5 H s
42 -0.478118 2 C pz 55 -0.352072 2 C dxz
Vector 48 Occ=0.000000D+00 E= 5.389121D-01
MO Center= 2.4D-01, -5.9D-01, 4.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.015549 3 C s 68 -11.375854 3 C s
39 9.034151 2 C s 43 -8.107864 2 C s
10 -4.673867 1 C s 64 3.598415 3 C s
44 -3.498220 2 C px 35 -3.043631 2 C s
14 -2.996967 1 C s 121 2.661348 7 H s
Vector 49 Occ=0.000000D+00 E= 5.530139D-01
MO Center= 6.6D-01, -1.6D-02, 7.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.955596 2 C s 72 -12.676623 3 C s
10 6.999214 1 C s 68 -6.368073 3 C s
14 -4.078247 1 C s 39 -3.661066 2 C s
45 -3.674233 2 C py 140 3.668276 9 H s
74 -2.713401 3 C py 6 -2.325956 1 C s
Vector 50 Occ=0.000000D+00 E= 5.599687D-01
MO Center= 1.5D-02, -1.9D-01, -3.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.274500 1 C pz 91 -2.009530 4 H s
101 1.881610 5 H s 90 1.859201 4 H s
100 -1.629815 5 H s 71 1.325784 3 C pz
17 -0.974406 1 C pz 67 -0.674621 3 C pz
75 -0.653312 3 C pz 28 0.624785 1 C dyz
Vector 51 Occ=0.000000D+00 E= 5.627866D-01
MO Center= -7.3D-01, 6.5D-01, -5.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.022122 1 C s 44 8.180284 2 C px
72 -7.903396 3 C s 10 5.699739 1 C s
39 4.363422 2 C s 68 4.198142 3 C s
15 4.098200 1 C px 43 -4.112402 2 C s
74 -3.380868 3 C py 100 -2.666707 5 H s
Vector 52 Occ=0.000000D+00 E= 5.866868D-01
MO Center= -5.6D-01, -5.8D-01, -3.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.885271 2 C s 72 -15.316070 3 C s
10 -10.594728 1 C s 45 -5.700680 2 C py
14 -5.517324 1 C s 68 4.876128 3 C s
110 4.511803 6 H s 39 -3.488198 2 C s
6 2.915748 1 C s 131 2.463435 8 H s
Vector 53 Occ=0.000000D+00 E= 6.004567D-01
MO Center= -3.8D-02, 1.9D-01, -7.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.155411 4 H s 101 2.165547 5 H s
13 2.110173 1 C pz 71 -1.370309 3 C pz
42 1.339666 2 C pz 46 -1.211887 2 C pz
17 -1.192956 1 C pz 90 1.118838 4 H s
75 1.097601 3 C pz 100 -1.081848 5 H s
Vector 54 Occ=0.000000D+00 E= 6.079951D-01
MO Center= -2.4D-01, 1.7D-01, -2.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.402993 2 C s 72 -20.152315 3 C s
39 -15.811973 2 C s 10 10.738064 1 C s
45 -6.307626 2 C py 68 4.058417 3 C s
35 3.914030 2 C s 14 -3.851488 1 C s
11 3.434498 1 C px 15 -3.395592 1 C px
Vector 55 Occ=0.000000D+00 E= 6.409771D-01
MO Center= 4.6D-01, 6.7D-02, 5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.840909 1 C pz 90 1.104550 4 H s
100 -1.092432 5 H s 42 -1.083068 2 C pz
46 0.567398 2 C pz 89 0.451426 4 H s
99 -0.453601 5 H s 71 0.443448 3 C pz
147 0.438955 9 H pz 75 -0.424623 3 C pz
Vector 56 Occ=0.000000D+00 E= 6.756490D-01
MO Center= 5.0D-01, -9.8D-02, 6.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.283206 2 C pz 13 1.272797 1 C pz
28 0.692073 1 C dyz 46 0.655746 2 C pz
89 0.589965 4 H s 99 -0.578874 5 H s
127 0.529523 7 H pz 57 0.474904 2 C dyz
38 0.433100 2 C pz 90 0.408314 4 H s
Vector 57 Occ=0.000000D+00 E= 6.879583D-01
MO Center= 8.2D-01, -2.5D-01, 9.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.743425 1 C s 43 -16.456151 2 C s
44 11.249629 2 C px 73 -9.087099 3 C px
45 8.826480 2 C py 72 8.254775 3 C s
120 -6.474295 7 H s 121 -5.937473 7 H s
130 -5.806042 8 H s 131 -4.565866 8 H s
Vector 58 Occ=0.000000D+00 E= 7.046508D-01
MO Center= -8.6D-01, 2.5D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.043345 1 C s 10 -10.110771 1 C s
72 -8.702079 3 C s 43 -7.801949 2 C s
44 5.117194 2 C px 15 4.577075 1 C px
40 -4.578063 2 C px 11 -4.036005 1 C px
45 -4.055066 2 C py 73 3.731629 3 C px
Vector 59 Occ=0.000000D+00 E= 7.248183D-01
MO Center= 7.2D-01, -2.0D-01, 8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.786412 3 C s 43 22.725661 2 C s
39 -15.732487 2 C s 68 15.588504 3 C s
45 -7.638084 2 C py 74 -6.874446 3 C py
41 6.777199 2 C py 70 6.625232 3 C py
44 5.865661 2 C px 40 -5.299000 2 C px
Vector 60 Occ=0.000000D+00 E= 7.810142D-01
MO Center= -2.0D-01, 3.7D-01, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.529495 1 C s 72 -4.487025 3 C s
41 3.877628 2 C py 43 -3.602523 2 C s
45 -2.971512 2 C py 68 2.852612 3 C s
119 -2.298679 7 H s 12 -2.133597 1 C py
39 2.122712 2 C s 44 1.903376 2 C px
Vector 61 Occ=0.000000D+00 E= 8.008585D-01
MO Center= 2.9D-01, -2.5D-01, 4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.555218 2 C s 10 -5.063527 1 C s
69 4.195886 3 C px 72 4.184352 3 C s
40 -3.845441 2 C px 43 -3.827884 2 C s
68 -3.804262 3 C s 41 -3.580331 2 C py
73 -2.876703 3 C px 45 2.416790 2 C py
Vector 62 Occ=0.000000D+00 E= 8.576872D-01
MO Center= -1.4D+00, 3.8D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.697013 6 H pz 96 0.678933 4 H py
106 -0.655704 5 H py 42 0.391630 2 C pz
86 -0.374129 3 C dyz 107 0.354715 5 H pz
97 0.334695 4 H pz 84 0.324963 3 C dxz
71 -0.221762 3 C pz 127 -0.158497 7 H pz
Vector 63 Occ=0.000000D+00 E= 9.142206D-01
MO Center= 1.0D+00, -9.6D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.141034 1 C s 69 3.766456 3 C px
40 -3.689736 2 C px 43 -3.418157 2 C s
44 2.914363 2 C px 70 2.235053 3 C py
39 1.940161 2 C s 72 -1.905681 3 C s
139 -1.828977 9 H s 11 -1.539757 1 C px
Vector 64 Occ=0.000000D+00 E= 9.324222D-01
MO Center= 1.2D-01, 1.1D-01, 1.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.183725 2 C pz 71 -1.125829 3 C pz
86 -0.909173 3 C dyz 147 0.834135 9 H pz
57 -0.622930 2 C dyz 13 -0.545970 1 C pz
17 0.547770 1 C pz 95 0.545207 4 H px
55 -0.522682 2 C dxz 99 0.499086 5 H s
Vector 65 Occ=0.000000D+00 E= 9.412095D-01
MO Center= 3.0D-01, -4.4D-02, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.900451 1 C s 72 6.302067 3 C s
40 5.822435 2 C px 39 -5.638666 2 C s
11 3.218629 1 C px 45 3.183335 2 C py
14 -1.920710 1 C s 120 -1.866035 7 H s
69 -1.618316 3 C px 43 -1.504629 2 C s
Vector 66 Occ=0.000000D+00 E= 1.006373D+00
MO Center= 2.8D-01, -3.5D-01, 4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.393629 1 C dyz 89 0.964737 4 H s
99 -0.967906 5 H s 137 -0.915873 8 H pz
71 0.887017 3 C pz 13 0.799402 1 C pz
86 -0.775140 3 C dyz 26 -0.763362 1 C dxz
147 -0.717656 9 H pz 57 0.638540 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.013091D+00
MO Center= 4.3D-01, 1.6D-01, 4.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.699452 2 C pz 71 -1.218330 3 C pz
127 -1.197771 7 H pz 137 0.842361 8 H pz
13 -0.789220 1 C pz 84 0.624039 3 C dxz
26 -0.604068 1 C dxz 28 0.469581 1 C dyz
90 -0.426213 4 H s 57 0.422295 2 C dyz
Vector 68 Occ=0.000000D+00 E= 1.054973D+00
MO Center= -4.9D-02, -5.6D-03, -3.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.993761 2 C s 10 -8.057570 1 C s
41 -4.504589 2 C py 35 -3.735581 2 C s
43 -2.811653 2 C s 6 2.707309 1 C s
68 -2.623305 3 C s 58 -2.388100 2 C dzz
72 2.331246 3 C s 27 2.216635 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.096238D+00
MO Center= -7.7D-01, 3.5D-02, -8.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.240514 2 C s 72 -6.455710 3 C s
14 -4.459577 1 C s 39 -3.860742 2 C s
45 -3.867228 2 C py 12 -3.564281 1 C py
16 2.478697 1 C py 68 -2.431692 3 C s
41 2.333501 2 C py 111 2.298859 6 H s
Vector 70 Occ=0.000000D+00 E= 1.106846D+00
MO Center= -2.2D-01, -1.6D-01, -1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.587373 1 C pz 89 1.765963 4 H s
99 -1.752913 5 H s 28 1.556289 1 C dyz
86 1.497641 3 C dyz 84 -1.380614 3 C dxz
42 -1.370698 2 C pz 17 -1.072221 1 C pz
26 -0.915354 1 C dxz 91 -0.690512 4 H s
Vector 71 Occ=0.000000D+00 E= 1.135429D+00
MO Center= 2.5D-02, -2.3D-01, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.297580 1 C s 43 -5.637510 2 C s
68 4.246798 3 C s 40 -3.802843 2 C px
70 3.665624 3 C py 44 2.805928 2 C px
41 2.711287 2 C py 35 -2.353300 2 C s
12 -2.121275 1 C py 10 -2.086056 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161863D+00
MO Center= -3.4D-01, -6.9D-02, -3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.833021 1 C pz 84 1.472524 3 C dxz
26 1.255114 1 C dxz 55 1.016854 2 C dxz
90 0.915575 4 H s 100 -0.917802 5 H s
42 -0.897611 2 C pz 147 -0.778085 9 H pz
117 -0.760914 6 H pz 91 -0.709450 4 H s
Vector 73 Occ=0.000000D+00 E= 1.174406D+00
MO Center= -8.8D-01, 2.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.189431 2 C s 72 -5.385911 3 C s
10 -4.877605 1 C s 11 -3.964359 1 C px
35 2.836573 2 C s 56 2.461949 2 C dyy
64 -2.347642 3 C s 14 -2.281139 1 C s
41 -2.134258 2 C py 53 1.824943 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.194798D+00
MO Center= -2.8D-01, 1.2D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.558692 1 C s 68 4.304228 3 C s
12 -2.799670 1 C py 39 -2.777980 2 C s
64 -2.195769 3 C s 45 2.166620 2 C py
82 -1.991600 3 C dxx 120 -1.864614 7 H s
72 1.764254 3 C s 14 1.726851 1 C s
Vector 75 Occ=0.000000D+00 E= 1.245140D+00
MO Center= -3.0D-01, 1.0D-01, -3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.034769 3 C dyz 13 -1.766121 1 C pz
55 -1.476752 2 C dxz 57 1.423068 2 C dyz
26 1.382122 1 C dxz 99 0.918027 5 H s
117 0.885674 6 H pz 89 -0.860621 4 H s
71 0.627433 3 C pz 84 -0.581437 3 C dxz
Vector 76 Occ=0.000000D+00 E= 1.248844D+00
MO Center= 3.3D-01, 2.7D-02, 3.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.835472 3 C s 64 -4.319711 3 C s
39 -4.067119 2 C s 69 -3.220966 3 C px
85 -2.933914 3 C dyy 87 -2.799398 3 C dzz
82 -2.739051 3 C dxx 41 2.667818 2 C py
10 -2.443466 1 C s 29 2.052774 1 C dzz
Vector 77 Occ=0.000000D+00 E= 1.297917D+00
MO Center= 3.3D-01, -1.1D-01, 4.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.970534 3 C s 72 -7.464069 3 C s
10 -6.334001 1 C s 43 5.950283 2 C s
39 -5.210420 2 C s 40 -3.457821 2 C px
11 -3.359409 1 C px 70 3.174115 3 C py
41 2.535129 2 C py 35 2.247604 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302271D+00
MO Center= -3.7D-01, 7.7D-01, -6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.203202 1 C s 40 7.380531 2 C px
72 6.843785 3 C s 68 -6.502254 3 C s
43 -4.769119 2 C s 70 -2.211049 3 C py
11 2.195739 1 C px 41 -2.189861 2 C py
44 -2.004807 2 C px 45 1.896062 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386603D+00
MO Center= -8.2D-03, 3.5D-02, 1.8D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.373549 2 C s 43 -17.895076 2 C s
72 13.927614 3 C s 68 -8.523955 3 C s
41 -4.475588 2 C py 35 -4.145496 2 C s
58 -3.703002 2 C dzz 45 3.356006 2 C py
56 -3.023499 2 C dyy 74 2.988053 3 C py
Vector 80 Occ=0.000000D+00 E= 1.391161D+00
MO Center= -5.1D-01, 4.8D-01, -6.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.539621 1 C pz 57 1.934060 2 C dyz
100 -1.757861 5 H s 90 1.740983 4 H s
84 -1.619930 3 C dxz 99 -1.544028 5 H s
89 1.523201 4 H s 9 1.358616 1 C pz
97 1.039227 4 H pz 55 0.988525 2 C dxz
Vector 81 Occ=0.000000D+00 E= 1.412175D+00
MO Center= -4.4D-01, 1.7D-01, -5.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.727088 3 C s 43 -4.732908 2 C s
10 -3.184063 1 C s 109 -2.924075 6 H s
44 -2.871707 2 C px 27 2.741079 1 C dyy
6 2.359013 1 C s 74 2.365038 3 C py
12 -2.306122 1 C py 24 2.117676 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.426793D+00
MO Center= 3.7D-01, 1.0D-01, 4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.403902 3 C s 72 -4.646229 3 C s
43 4.193415 2 C s 70 3.871570 3 C py
41 3.657863 2 C py 10 -2.579849 1 C s
83 -2.474733 3 C dxy 39 -2.293803 2 C s
129 2.184614 8 H s 40 -1.939024 2 C px
Vector 83 Occ=0.000000D+00 E= 1.442127D+00
MO Center= -8.4D-01, 9.2D-02, -8.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.393800 1 C dyz 89 2.481848 4 H s
99 -2.364415 5 H s 57 -2.283281 2 C dyz
13 1.952473 1 C pz 55 1.535444 2 C dxz
86 -1.400991 3 C dyz 9 1.136809 1 C pz
26 1.104317 1 C dxz 117 1.096421 6 H pz
Vector 84 Occ=0.000000D+00 E= 1.450635D+00
MO Center= -3.9D-01, -2.8D-01, -4.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.556314 1 C s 39 -7.168987 2 C s
72 -5.202684 3 C s 43 4.818181 2 C s
29 -4.732959 1 C dzz 6 -4.222380 1 C s
68 3.702497 3 C s 24 -3.519046 1 C dxx
44 2.441835 2 C px 99 2.327453 5 H s
Vector 85 Occ=0.000000D+00 E= 1.478513D+00
MO Center= 5.4D-01, -4.1D-01, 7.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.648610 3 C s 10 9.081457 1 C s
72 -7.276772 3 C s 39 -6.424331 2 C s
85 -4.790109 3 C dyy 64 -4.169185 3 C s
35 3.649298 2 C s 6 -3.553168 1 C s
27 -3.090069 1 C dyy 82 -3.004805 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511814D+00
MO Center= 6.0D-01, -1.1D+00, 1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.150281 1 C s 68 7.298122 3 C s
43 -6.442594 2 C s 44 5.976342 2 C px
130 -3.874446 8 H s 10 3.538881 1 C s
39 -3.535674 2 C s 73 -3.241582 3 C px
45 3.036589 2 C py 121 -2.869893 7 H s
Vector 87 Occ=0.000000D+00 E= 1.523890D+00
MO Center= -3.2D-01, 3.0D-01, -4.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.212032 1 C dxz 55 2.756137 2 C dxz
89 -2.607744 4 H s 99 2.569124 5 H s
13 -1.825414 1 C pz 84 -1.528715 3 C dxz
28 -1.414534 1 C dyz 9 -1.340018 1 C pz
86 -1.251507 3 C dyz 97 -1.255490 4 H pz
Vector 88 Occ=0.000000D+00 E= 1.529844D+00
MO Center= 9.4D-01, 2.9D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.311261 2 C s 39 10.219423 2 C s
14 7.671726 1 C s 72 6.245392 3 C s
45 5.566292 2 C py 73 -5.072100 3 C px
44 4.646802 2 C px 120 -4.546266 7 H s
121 -3.095089 7 H s 140 2.934805 9 H s
Vector 89 Occ=0.000000D+00 E= 1.558096D+00
MO Center= -5.6D-01, -6.6D-02, -5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.091253 1 C s 43 -8.342844 2 C s
10 7.843566 1 C s 72 3.875799 3 C s
39 3.014778 2 C s 110 -2.897423 6 H s
129 2.577069 8 H s 68 -2.522757 3 C s
139 -2.480025 9 H s 24 -2.197415 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.597142D+00
MO Center= -8.7D-01, 1.6D-01, -9.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.454022 1 C s 72 -8.017192 3 C s
6 6.218973 1 C s 27 4.223041 1 C dyy
10 -3.681776 1 C s 29 3.556244 1 C dzz
89 -3.220046 4 H s 99 -3.208969 5 H s
45 -3.011290 2 C py 11 -2.886349 1 C px
Vector 91 Occ=0.000000D+00 E= 1.725848D+00
MO Center= -2.4D-01, 5.0D-01, -3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.172765 1 C s 43 -5.178557 2 C s
54 5.160974 2 C dxy 25 4.490562 1 C dxy
10 -4.079220 1 C s 39 4.061888 2 C s
109 -3.507829 6 H s 56 -3.010675 2 C dyy
6 2.967131 1 C s 64 2.797249 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860231D+00
MO Center= 1.8D-01, 3.8D-02, 2.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.653141 7 H s 56 -6.927110 2 C dyy
82 6.430104 3 C dxx 10 -6.329000 1 C s
139 -6.265139 9 H s 54 -5.588959 2 C dxy
72 -3.921747 3 C s 43 3.768227 2 C s
35 -3.739184 2 C s 64 2.603456 3 C s
Vector 93 Occ=0.000000D+00 E= 1.999967D+00
MO Center= 3.9D-01, -2.5D-02, 4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.592241 1 C s 53 -6.592138 2 C dxx
64 6.624865 3 C s 129 -6.310128 8 H s
6 6.141407 1 C s 10 -5.977861 1 C s
85 5.914715 3 C dyy 43 -5.586440 2 C s
82 5.569554 3 C dxx 35 -4.868252 2 C s
Vector 94 Occ=0.000000D+00 E= 2.572642D+00
MO Center= -9.3D-01, 4.2D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.406477 4 H s 99 -2.405174 5 H s
13 1.548359 1 C pz 17 -1.070258 1 C pz
88 -0.980496 4 H s 98 0.980097 5 H s
91 -0.806452 4 H s 101 0.810181 5 H s
9 0.751464 1 C pz 97 0.673108 4 H pz
Vector 95 Occ=0.000000D+00 E= 2.684910D+00
MO Center= -1.0D+00, -1.7D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.706727 2 C s 109 3.745284 6 H s
68 -3.608535 3 C s 10 -3.014727 1 C s
139 -2.857209 9 H s 12 2.403069 1 C py
82 2.378177 3 C dxx 35 -2.107336 2 C s
41 -2.080000 2 C py 64 2.057979 3 C s
Vector 96 Occ=0.000000D+00 E= 2.741815D+00
MO Center= 5.4D-01, 6.8D-02, 5.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.264043 7 H s 129 -3.347801 8 H s
39 3.140174 2 C s 35 -2.853839 2 C s
56 -2.696046 2 C dyy 68 -2.323674 3 C s
72 2.203084 3 C s 64 2.114381 3 C s
41 -2.067783 2 C py 6 1.943548 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761652D+00
MO Center= 3.1D-01, 9.5D-02, 3.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.509311 5 H s 89 1.373050 4 H s
38 1.108923 2 C pz 67 0.957898 3 C pz
34 -0.905939 2 C pz 13 0.896252 1 C pz
26 -0.793450 1 C dxz 63 -0.777220 3 C pz
42 -0.658371 2 C pz 9 0.643658 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.810968D+00
MO Center= 4.7D-01, -2.6D-01, 6.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.384172 3 C s 139 3.501704 9 H s
14 -3.365317 1 C s 129 3.296444 8 H s
43 -2.727107 2 C s 68 -2.450942 3 C s
45 2.163250 2 C py 89 -2.154736 4 H s
99 -2.132200 5 H s 41 -1.856580 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898580D+00
MO Center= 7.2D-01, -3.3D-01, 9.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.284377 2 C pz 67 -1.256852 3 C pz
63 0.893333 3 C pz 34 -0.859600 2 C pz
86 -0.748107 3 C dyz 84 0.570364 3 C dxz
57 -0.548845 2 C dyz 26 -0.519154 1 C dxz
80 0.402082 3 C dyz 71 0.362697 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.940496D+00
MO Center= 6.5D-01, -4.1D-01, 8.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.967911 9 H s 69 -2.936808 3 C px
6 -2.685122 1 C s 109 2.581716 6 H s
39 -2.382691 2 C s 53 2.116122 2 C dxx
35 1.993371 2 C s 64 -1.918345 3 C s
119 -1.863005 7 H s 40 1.832234 2 C px
Vector 101 Occ=0.000000D+00 E= 3.051281D+00
MO Center= -3.0D-01, 7.9D-02, -2.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.081370 1 C s 43 -4.749303 2 C s
129 3.856496 8 H s 64 -3.751418 3 C s
6 -3.330960 1 C s 99 3.338996 5 H s
89 3.272094 4 H s 85 -3.002275 3 C dyy
109 2.767331 6 H s 82 -2.558263 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113804D+00
MO Center= -2.8D-01, 2.4D-01, -3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.821921 4 H s 99 -1.762205 5 H s
13 1.426329 1 C pz 28 0.885107 1 C dyz
78 -0.817818 3 C dxz 51 -0.806109 2 C dyz
9 0.719388 1 C pz 22 -0.627708 1 C dyz
57 0.588701 2 C dyz 26 -0.557666 1 C dxz
Vector 103 Occ=0.000000D+00 E= 3.154223D+00
MO Center= -2.0D-01, 1.9D-02, -2.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.158091 1 C s 119 -1.884751 7 H s
99 -1.819329 5 H s 89 -1.585964 4 H s
40 1.513916 2 C px 53 1.496848 2 C dxx
35 1.482347 2 C s 39 -1.286301 2 C s
12 1.218977 1 C py 139 1.129467 9 H s
Vector 104 Occ=0.000000D+00 E= 3.158604D+00
MO Center= 6.1D-01, -4.2D-01, 8.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.256628 3 C dyz 26 1.041606 1 C dxz
89 -0.995829 4 H s 49 0.844643 2 C dxz
13 -0.769291 1 C pz 86 -0.693620 3 C dyz
78 0.594393 3 C dxz 84 -0.522674 3 C dxz
57 0.513502 2 C dyz 99 0.506961 5 H s
Vector 105 Occ=0.000000D+00 E= 3.172958D+00
MO Center= 3.9D-01, -2.3D-01, 5.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.327768 3 C s 68 -2.145808 3 C s
43 2.132653 2 C s 82 1.913432 3 C dxx
139 -1.873378 9 H s 54 1.625566 2 C dxy
72 -1.419885 3 C s 39 -1.404121 2 C s
83 1.243264 3 C dxy 87 1.107084 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.214184D+00
MO Center= -4.6D-02, 1.5D-01, 1.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.229996 1 C s 40 3.314194 2 C px
119 -2.462777 7 H s 41 2.069302 2 C py
109 -1.996926 6 H s 70 -1.689482 3 C py
14 -1.545763 1 C s 69 -1.548267 3 C px
11 1.381631 1 C px 85 -1.218542 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.219050D+00
MO Center= -3.4D-01, 1.2D-01, -6.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.121643 1 C dxz 28 -1.076276 1 C dyz
99 0.995599 5 H s 78 -0.920751 3 C dxz
20 -0.900122 1 C dxz 57 0.764054 2 C dyz
89 -0.732481 4 H s 10 -0.685810 1 C s
22 0.607250 1 C dyz 51 -0.568650 2 C dyz
Vector 108 Occ=0.000000D+00 E= 3.241616D+00
MO Center= -1.9D-01, -7.4D-02, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.634068 3 C s 43 -2.851037 2 C s
41 2.175712 2 C py 25 -1.954049 1 C dxy
72 1.855766 3 C s 69 -1.808887 3 C px
14 1.765937 1 C s 39 -1.484214 2 C s
83 -1.484393 3 C dxy 109 1.487736 6 H s
Vector 109 Occ=0.000000D+00 E= 3.392265D+00
MO Center= 4.2D-01, -2.5D-01, 5.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.084821 1 C s 40 4.962131 2 C px
72 4.664318 3 C s 39 -3.049528 2 C s
11 2.757680 1 C px 43 -2.770856 2 C s
45 2.388014 2 C py 68 -2.239917 3 C s
70 -1.812668 3 C py 119 -1.789412 7 H s
Vector 110 Occ=0.000000D+00 E= 3.414964D+00
MO Center= -1.7D-01, 2.8D-01, -2.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.072262 1 C pz 57 1.064692 2 C dyz
26 -1.021555 1 C dxz 49 -1.014025 2 C dxz
55 0.785375 2 C dxz 28 -0.763649 1 C dyz
22 0.731851 1 C dyz 51 -0.721481 2 C dyz
84 -0.694155 3 C dxz 99 -0.604863 5 H s
Vector 111 Occ=0.000000D+00 E= 3.444208D+00
MO Center= 6.8D-02, 1.2D-01, 6.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.192288 3 C s 68 -4.033012 3 C s
43 -3.792116 2 C s 44 -2.662424 2 C px
89 2.521921 4 H s 99 2.487546 5 H s
41 -2.375593 2 C py 6 -2.315913 1 C s
39 2.149444 2 C s 74 1.983297 3 C py
Vector 112 Occ=0.000000D+00 E= 3.483026D+00
MO Center= 1.2D-01, -2.4D-01, 2.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.028831 9 H s 64 -1.840163 3 C s
65 -1.841495 3 C px 82 -1.765182 3 C dxx
145 -1.626493 9 H px 25 1.545274 1 C dxy
14 -1.358176 1 C s 41 -1.335906 2 C py
39 1.313892 2 C s 72 1.014519 3 C s
Vector 113 Occ=0.000000D+00 E= 3.528267D+00
MO Center= -3.4D-01, 2.3D-01, -3.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.671706 1 C dxz 55 1.547197 2 C dxz
28 1.384281 1 C dyz 13 1.352790 1 C pz
42 -1.089116 2 C pz 20 -1.004626 1 C dxz
22 -0.941626 1 C dyz 84 -0.772331 3 C dxz
49 -0.767470 2 C dxz 78 0.691135 3 C dxz
Vector 114 Occ=0.000000D+00 E= 3.538713D+00
MO Center= -1.7D-01, 2.4D-02, -1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.456072 6 H s 129 -3.398666 8 H s
64 3.185441 3 C s 85 2.349477 3 C dyy
139 -2.075663 9 H s 8 1.994455 1 C py
68 -1.920393 3 C s 12 1.784196 1 C py
82 1.756080 3 C dxx 6 -1.737494 1 C s
Vector 115 Occ=0.000000D+00 E= 3.586485D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.385485 5 H s 9 3.351780 1 C pz
89 3.341670 4 H s 28 2.848482 1 C dyz
13 2.525550 1 C pz 5 -1.308736 1 C pz
26 -1.228466 1 C dxz 97 1.188226 4 H pz
107 0.978771 5 H pz 105 -0.887699 5 H px
Vector 116 Occ=0.000000D+00 E= 3.604582D+00
MO Center= 1.3D-01, -2.9D-02, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.140630 2 C s 43 -2.762764 2 C s
119 -2.302848 7 H s 53 2.140443 2 C dxx
11 -1.946403 1 C px 66 -1.914482 3 C py
35 1.831642 2 C s 14 1.595539 1 C s
109 -1.530369 6 H s 70 -1.514661 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667947D+00
MO Center= -1.4D-01, -8.9D-03, -1.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.848962 2 C s 43 -4.638537 2 C s
64 -4.361273 3 C s 129 4.174998 8 H s
85 -3.580843 3 C dyy 53 3.117523 2 C dxx
139 3.018615 9 H s 82 -2.944646 3 C dxx
14 2.718228 1 C s 109 2.665018 6 H s
Vector 118 Occ=0.000000D+00 E= 3.674748D+00
MO Center= 4.4D-01, -8.4D-02, 5.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.285403 2 C dxz 57 -1.264354 2 C dyz
51 1.097532 2 C dyz 49 -1.086034 2 C dxz
86 -1.067190 3 C dyz 80 0.910043 3 C dyz
71 -0.788552 3 C pz 26 0.728242 1 C dxz
28 0.687691 1 C dyz 42 0.509546 2 C pz
Vector 119 Occ=0.000000D+00 E= 3.748174D+00
MO Center= 1.7D-01, 7.9D-02, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.855347 2 C dxy 83 -3.331691 3 C dxy
72 -2.799843 3 C s 14 2.479646 1 C s
37 2.375362 2 C py 119 -2.271818 7 H s
66 2.147305 3 C py 129 1.975733 8 H s
25 1.845734 1 C dxy 68 1.783033 3 C s
Vector 120 Occ=0.000000D+00 E= 3.799309D+00
MO Center= -1.4D+00, 3.8D-01, -1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.698094 6 H pz 93 -0.625151 4 H py
103 0.601161 5 H py 117 -0.537018 6 H pz
96 0.465169 4 H py 106 -0.452912 5 H py
57 0.437419 2 C dyz 104 -0.391849 5 H pz
94 -0.357371 4 H pz 51 -0.333359 2 C dyz
Vector 121 Occ=0.000000D+00 E= 3.812275D+00
MO Center= 7.8D-02, -1.8D-01, 1.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.669332 8 H s 139 2.528981 9 H s
14 2.334953 1 C s 44 2.292418 2 C px
6 -2.139503 1 C s 40 -2.147345 2 C px
83 -2.094337 3 C dxy 29 -2.017570 1 C dzz
56 -1.889847 2 C dyy 65 -1.639220 3 C px
Vector 122 Occ=0.000000D+00 E= 3.828855D+00
MO Center= 3.8D-01, -2.7D-01, 5.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.667481 7 H s 139 -4.386197 9 H s
82 4.042901 3 C dxx 54 -3.451319 2 C dxy
56 -3.366324 2 C dyy 65 2.223585 3 C px
37 -1.866553 2 C py 35 -1.844521 2 C s
68 -1.763594 3 C s 145 1.517846 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935269D+00
MO Center= 7.7D-01, 6.2D-02, 8.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.705800 7 H pz 55 0.675491 2 C dxz
144 0.655316 9 H pz 127 -0.569126 7 H pz
134 0.508668 8 H pz 49 -0.504867 2 C dxz
86 -0.473852 3 C dyz 147 -0.460861 9 H pz
137 -0.451809 8 H pz 80 0.369969 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.944953D+00
MO Center= -9.0D-01, 1.7D-01, -1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.882561 1 C dxz 9 -0.700150 1 C pz
92 -0.667798 4 H px 102 0.608948 5 H px
134 0.602806 8 H pz 20 -0.569308 1 C dxz
99 0.511489 5 H s 89 -0.504033 4 H s
107 -0.491948 5 H pz 95 0.483202 4 H px
Vector 125 Occ=0.000000D+00 E= 3.995279D+00
MO Center= 1.4D+00, -4.8D-01, 1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.942191 3 C dxz 144 -0.930710 9 H pz
78 0.912324 3 C dxz 147 0.830001 9 H pz
55 0.446513 2 C dxz 86 -0.423349 3 C dyz
57 0.399981 2 C dyz 127 -0.381226 7 H pz
124 0.373700 7 H pz 80 0.335626 3 C dyz
Vector 126 Occ=0.000000D+00 E= 3.996285D+00
MO Center= 7.3D-01, -5.3D-01, 8.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.713239 2 C s 14 -1.835069 1 C s
10 -1.284310 1 C s 72 -1.162951 3 C s
56 1.068867 2 C dyy 53 -0.960016 2 C dxx
143 -0.866109 9 H py 12 0.848432 1 C py
54 0.759562 2 C dxy 110 0.754774 6 H s
Vector 127 Occ=0.000000D+00 E= 4.009687D+00
MO Center= -6.4D-01, 3.5D-01, -8.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.195065 3 C s 43 -2.779063 2 C s
45 2.142530 2 C py 68 -1.974332 3 C s
40 1.692294 2 C px 10 1.655591 1 C s
39 1.655742 2 C s 54 -1.614096 2 C dxy
73 -1.303536 3 C px 56 -1.220566 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.018519D+00
MO Center= 3.8D-01, -5.6D-02, 4.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.805595 2 C dyz 124 0.755876 7 H pz
134 -0.741065 8 H pz 127 -0.691629 7 H pz
51 -0.661047 2 C dyz 137 0.625024 8 H pz
86 0.566764 3 C dyz 28 -0.544006 1 C dyz
80 -0.525069 3 C dyz 9 -0.360756 1 C pz
Vector 129 Occ=0.000000D+00 E= 4.055894D+00
MO Center= -4.8D-01, 1.8D-01, -5.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.310015 1 C s 39 -3.106221 2 C s
72 -3.044777 3 C s 68 1.525867 3 C s
129 -1.510458 8 H s 36 -1.305234 2 C px
109 -1.269667 6 H s 119 1.266842 7 H s
44 1.233025 2 C px 7 -1.176721 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114276D+00
MO Center= -1.3D+00, 3.9D-02, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.952109 1 C dyz 114 0.929304 6 H pz
13 0.921658 1 C pz 117 -0.908211 6 H pz
22 0.625093 1 C dyz 9 -0.583451 1 C pz
20 0.560698 1 C dxz 26 -0.534862 1 C dxz
42 -0.417249 2 C pz 93 0.412373 4 H py
Vector 131 Occ=0.000000D+00 E= 4.131071D+00
MO Center= -1.3D+00, 7.6D-01, -1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.384884 2 C s 12 1.193953 1 C py
119 1.102589 7 H s 10 -1.014065 1 C s
72 -1.016888 3 C s 54 -0.952000 2 C dxy
27 0.921789 1 C dyy 41 -0.837477 2 C py
56 -0.719540 2 C dyy 96 -0.707665 4 H py
Vector 132 Occ=0.000000D+00 E= 4.152786D+00
MO Center= -3.7D-01, -9.9D-02, -3.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.473750 2 C s 119 3.400268 7 H s
43 -3.207158 2 C s 10 -2.925705 1 C s
56 -2.886290 2 C dyy 14 2.816537 1 C s
35 -2.470811 2 C s 82 1.989848 3 C dxx
64 1.862529 3 C s 54 -1.844135 2 C dxy
Vector 133 Occ=0.000000D+00 E= 4.202092D+00
MO Center= 5.7D-01, -5.1D-01, 8.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.767345 3 C s 39 -3.439225 2 C s
72 -3.216191 3 C s 43 3.004599 2 C s
64 -1.973886 3 C s 70 1.853327 3 C py
10 -1.681329 1 C s 40 -1.611465 2 C px
35 1.579235 2 C s 56 1.561341 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.271593D+00
MO Center= -3.7D-01, 6.8D-01, -5.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.636857 3 C s 39 -3.160023 2 C s
41 2.376983 2 C py 14 2.028490 1 C s
72 -1.866677 3 C s 53 1.857258 2 C dxx
85 -1.574105 3 C dyy 54 -1.291726 2 C dxy
10 1.244904 1 C s 129 1.195430 8 H s
Vector 135 Occ=0.000000D+00 E= 4.443715D+00
MO Center= 2.8D-03, 5.3D-02, 1.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.666228 1 C s 39 3.209072 2 C s
139 2.764191 9 H s 43 -2.543912 2 C s
68 -2.313287 3 C s 119 -2.182688 7 H s
82 -2.095918 3 C dxx 129 1.798340 8 H s
54 1.340533 2 C dxy 64 -1.315144 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643304D+00
MO Center= 7.3D-01, -3.4D-01, 9.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.355634 1 C s 43 -3.775730 2 C s
129 -2.445631 8 H s 85 2.024929 3 C dyy
53 -2.009672 2 C dxx 44 1.928667 2 C px
68 1.927921 3 C s 35 -1.917095 2 C s
139 -1.876046 9 H s 6 1.716425 1 C s
Vector 137 Occ=0.000000D+00 E= 4.914018D+00
MO Center= 6.2D-02, 3.6D-01, -2.0D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.242969 1 C s 53 -2.171608 2 C dxx
10 -1.909935 1 C s 139 -1.911837 9 H s
24 1.739722 1 C dxx 7 1.665190 1 C px
36 1.531938 2 C px 82 1.426590 3 C dxx
64 1.413546 3 C s 29 1.377619 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.049860D+00
MO Center= -1.4D+00, 7.1D-01, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.412473 1 C pz 22 1.208566 1 C dyz
20 -0.928795 1 C dxz 99 -0.869582 5 H s
89 0.864672 4 H s 94 0.771113 4 H pz
104 0.667541 5 H pz 90 -0.543788 4 H s
100 0.544503 5 H s 55 0.468777 2 C dxz
Vector 139 Occ=0.000000D+00 E= 5.063812D+00
MO Center= 3.7D-01, -7.4D-01, 6.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.846150 2 C px 14 1.812006 1 C s
73 -1.243846 3 C px 66 1.189805 3 C py
130 -1.120596 8 H s 74 -1.014620 3 C py
140 0.944282 9 H s 77 -0.824392 3 C dxy
133 0.786711 8 H py 121 -0.778937 7 H s
Vector 140 Occ=0.000000D+00 E= 5.184494D+00
MO Center= 3.8D-01, -8.4D-02, 4.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.038504 2 C s 54 -2.770732 2 C dxy
37 -2.632694 2 C py 66 -2.386101 3 C py
72 -2.360415 3 C s 119 2.130787 7 H s
83 1.827921 3 C dxy 139 -1.594200 9 H s
39 -1.554239 2 C s 65 1.537528 3 C px
Vector 141 Occ=0.000000D+00 E= 5.224910D+00
MO Center= -3.7D-01, -3.8D-02, -3.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.621908 2 C dyy 119 -2.343813 7 H s
82 -2.083988 3 C dxx 54 2.059688 2 C dxy
35 1.635880 2 C s 72 1.632889 3 C s
43 -1.504374 2 C s 8 1.422944 1 C py
45 1.393848 2 C py 64 -1.383582 3 C s
Vector 142 Occ=0.000000D+00 E= 8.655430D+00
MO Center= 7.0D-01, -2.1D-01, 8.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.398092 2 C s 64 -5.379592 3 C s
39 -4.750400 2 C s 35 -4.430041 2 C s
68 -3.485446 3 C s 14 -2.770994 1 C s
72 -2.434043 3 C s 76 2.295361 3 C dxx
79 2.266144 3 C dyy 81 2.271778 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812801D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.167486 1 C s 6 6.663941 1 C s
21 -3.165399 1 C dyy 23 -3.174972 1 C dzz
18 -3.131254 1 C dxx 27 -2.503985 1 C dyy
24 -2.396209 1 C dxx 29 -2.401149 1 C dzz
43 -2.263888 2 C s 14 1.893043 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948662D+00
MO Center= 6.2D-01, -1.6D-01, 7.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.762123 2 C s 68 -5.899750 3 C s
35 4.404361 2 C s 64 -4.259884 3 C s
43 -3.772549 2 C s 72 3.786699 3 C s
50 -2.317434 2 C dyy 52 -2.307121 2 C dzz
47 -2.273432 2 C dxx 79 2.192643 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465909D+01
MO Center= 6.8D-01, -2.6D-01, 8.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.238621 2 C s 64 -5.102327 3 C s
39 -4.993609 2 C s 68 -4.776359 3 C s
35 -3.391559 2 C s 14 -3.335035 1 C s
60 3.342434 3 C s 31 2.807904 2 C s
72 -2.254534 3 C s 53 2.008399 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532619D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.683846 1 C s 6 5.672222 1 C s
2 -4.379479 1 C s 39 -3.629201 2 C s
27 -2.771565 1 C dyy 23 -2.689859 1 C dzz
21 -2.669968 1 C dyy 18 -2.628332 1 C dxx
24 -2.614398 1 C dxx 29 -2.581551 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561377D+01
MO Center= 5.9D-01, -1.3D-01, 7.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.810163 2 C s 68 -6.676232 3 C s
43 -5.519344 2 C s 72 4.905742 3 C s
35 4.168507 2 C s 64 -3.648939 3 C s
31 -3.352152 2 C s 60 3.011153 3 C s
53 -2.489176 2 C dxx 58 -2.265259 2 C dzz
center of mass
--------------
x = 0.05098402 y = -0.00360439 z = 0.01098825
moments of inertia (a.u.)
------------------
69.387412229505 59.941933090995 -18.569890783684
59.941933090995 165.005091420667 8.393460904929
-18.569890783684 8.393460904929 218.723410967688
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137407 -0.062240 -0.062240 -0.012928
1 0 1 0 0.094270 0.045727 0.045727 0.002816
1 0 0 1 -0.018537 -0.070743 -0.070743 0.122948
2 2 0 0 -14.574276 -58.054746 -58.054746 101.535217
2 1 1 0 0.016337 17.918697 17.918697 -35.821057
2 1 0 1 0.198883 -5.745605 -5.745605 11.690093
2 0 2 0 -14.233410 -28.949272 -28.949272 43.665135
2 0 1 1 -0.073660 2.553531 2.553531 -5.180722
2 0 0 2 -16.394912 -11.664383 -11.664383 6.933855
Line search:
step= 1.00 grad=-4.1D-06 hess= 1.1D-06 energy= -117.953095 mode=accept
new step= 1.00 predicted energy= -117.953095
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17444258 0.38081471 -0.13854987
2 C 6.0000 0.31408530 0.35160807 0.02666267
3 C 6.0000 1.05207481 -0.74614696 0.14194260
4 H 1.0000 -1.45519328 0.88357044 -1.06726155
5 H 1.0000 -1.64891256 0.93725583 0.67358194
6 H 1.0000 -1.59500112 -0.62440512 -0.15363342
7 H 1.0000 0.80991547 1.31759740 0.04660858
8 H 1.0000 0.60599787 -1.73335780 0.12739271
9 H 1.0000 2.12604735 -0.69682532 0.25804071
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8649017622
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0129279038 0.0028163442 0.1229482290
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Time after variat. SCF: 19.6
Time prior to 1st pass: 19.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530945779 -1.89D+02 1.11D-06 1.48D-08 19.8
d= 0,ls=0.0,diis 2 -117.9530945732 4.75D-09 6.91D-07 5.16D-08 20.1
Total DFT energy = -117.953094573186
One electron energy = -297.144925781062
Coulomb energy = 126.835448892578
Exchange-Corr. energy = -18.508519446886
Nuclear repulsion energy = 70.864901762184
Numeric. integr. density = 23.999995066080
Total iterative time = 0.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017926D+01
MO Center= 3.1D-01, 3.5D-01, 2.7D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564833 2 C s 31 0.452872 2 C s
39 0.068691 2 C s 43 -0.057935 2 C s
72 0.035952 3 C s 35 0.029853 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016973D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452962 1 C s
10 0.059295 1 C s 6 0.035735 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016316D+01
MO Center= 1.1D+00, -7.5D-01, 1.4D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564851 3 C s 60 0.452961 3 C s
68 0.057688 3 C s 64 0.036862 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911316D-01
MO Center= 7.9D-02, 6.2D-02, 9.4D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343847 2 C s 64 0.256263 3 C s
6 0.252782 1 C s 39 0.139944 2 C s
31 -0.128675 2 C s 68 0.098094 3 C s
60 -0.096639 3 C s 2 -0.093500 1 C s
30 -0.086655 2 C s 10 0.079654 1 C s
Vector 5 Occ=2.000000D+00 E=-6.899005D-01
MO Center= -2.6D-01, 1.3D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341903 1 C s 64 -0.307088 3 C s
10 0.148711 1 C s 2 -0.126098 1 C s
68 -0.118469 3 C s 36 -0.112061 2 C px
60 0.110476 3 C s 1 -0.084131 1 C s
89 0.082910 4 H s 99 0.082896 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579133D-01
MO Center= 3.8D-01, -8.1D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300892 2 C s 64 -0.232528 3 C s
119 0.140336 7 H s 39 0.132508 2 C s
6 -0.129939 1 C s 129 -0.116701 8 H s
66 0.115133 3 C py 118 0.114520 7 H s
68 -0.110291 3 C s 31 -0.101670 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717781D-01
MO Center= 4.5D-01, -6.8D-02, 5.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204357 3 C px 139 0.171830 9 H s
37 0.159064 2 C py 61 0.151002 3 C px
8 0.126850 1 C py 138 0.125207 9 H s
119 0.121899 7 H s 33 0.117613 2 C py
69 0.097591 3 C px 7 -0.091926 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268066D-01
MO Center= 2.2D-02, -3.9D-01, 1.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225993 3 C py 129 -0.182061 8 H s
36 0.175817 2 C px 62 0.166185 3 C py
7 -0.160273 1 C px 109 0.132823 6 H s
128 -0.125238 8 H s 32 0.123318 2 C px
37 -0.121117 2 C py 70 0.117749 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170747D-01
MO Center= -1.2D+00, 5.7D-01, -1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276375 1 C pz 5 0.197044 1 C pz
89 -0.195559 4 H s 99 0.195879 5 H s
13 0.165908 1 C pz 88 -0.137409 4 H s
98 0.137554 5 H s 38 0.107124 2 C pz
90 -0.089320 4 H s 100 0.089347 5 H s
Vector 10 Occ=2.000000D+00 E=-3.769951D-01
MO Center= -5.5D-01, 1.1D-01, -6.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.227066 1 C py 109 -0.181582 6 H s
4 0.163691 1 C py 65 -0.152765 3 C px
12 0.150357 1 C py 37 -0.133087 2 C py
108 -0.124728 6 H s 89 0.122986 4 H s
99 0.122554 5 H s 139 -0.117138 9 H s
Vector 11 Occ=2.000000D+00 E=-3.501803D-01
MO Center= 3.5D-01, -6.0D-02, 4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178058 1 C px 119 -0.176236 7 H s
36 -0.170709 2 C px 129 -0.146105 8 H s
139 0.138425 9 H s 118 -0.130347 7 H s
37 -0.127210 2 C py 3 0.123188 1 C px
65 0.123167 3 C px 32 -0.117127 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631314D-01
MO Center= 5.3D-01, -1.7D-01, 6.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274708 3 C pz 38 0.252816 2 C pz
71 0.236019 3 C pz 42 0.210022 2 C pz
63 0.183477 3 C pz 34 0.167424 2 C pz
89 0.094895 4 H s 99 -0.095026 5 H s
100 -0.079129 5 H s 9 -0.078551 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.691552D-03
MO Center= -6.1D-01, 5.3D-01, -9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.170715 1 C s 43 -3.723224 2 C s
72 2.463904 3 C s 44 1.838539 2 C px
121 -1.659188 7 H s 45 1.298455 2 C py
91 -1.032571 4 H s 101 -1.031732 5 H s
131 -1.031650 8 H s 111 -0.979715 6 H s
Vector 14 Occ=0.000000D+00 E= 8.944551D-04
MO Center= 5.7D-01, -3.2D-01, 8.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.861809 2 C pz 75 -0.812408 3 C pz
101 -0.474531 5 H s 91 0.454085 4 H s
42 0.427181 2 C pz 71 -0.357204 3 C pz
38 0.276363 2 C pz 67 -0.225244 3 C pz
34 0.184982 2 C pz 63 -0.152422 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.556954D-02
MO Center= 4.8D-01, 3.1D-01, 4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.071641 1 C s 121 2.226098 7 H s
43 -1.877694 2 C s 141 1.807097 9 H s
111 -1.646692 6 H s 72 -1.594556 3 C s
45 -0.831359 2 C py 73 -0.644695 3 C px
101 -0.642724 5 H s 91 -0.635301 4 H s
Vector 16 Occ=0.000000D+00 E= 1.733394D-02
MO Center= 4.9D-01, -1.1D+00, 9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.090025 3 C s 43 -4.400950 2 C s
131 -2.548836 8 H s 141 -1.146748 9 H s
91 1.021322 4 H s 101 1.014007 5 H s
121 0.982789 7 H s 73 -0.545333 3 C px
45 0.531027 2 C py 15 0.480984 1 C px
Vector 17 Occ=0.000000D+00 E= 3.505635D-02
MO Center= -1.3D+00, 1.5D+00, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.457332 4 H s 101 -3.467032 5 H s
17 1.595142 1 C pz 46 -0.495213 2 C pz
15 -0.180858 1 C px 71 0.153104 3 C pz
89 -0.093620 4 H s 99 0.093909 5 H s
9 0.083339 1 C pz 5 0.073449 1 C pz
Vector 18 Occ=0.000000D+00 E= 4.483042D-02
MO Center= 7.3D-01, -7.9D-02, 8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.685456 9 H s 121 5.357977 7 H s
131 4.312153 8 H s 73 3.810692 3 C px
45 -3.157185 2 C py 44 -2.835310 2 C px
74 2.242361 3 C py 43 -2.089601 2 C s
91 -1.530236 4 H s 101 -1.503371 5 H s
Vector 19 Occ=0.000000D+00 E= 5.575328D-02
MO Center= -9.3D-01, -1.1D+00, -6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.617842 6 H s 131 -4.111911 8 H s
72 -4.060588 3 C s 43 3.538753 2 C s
141 2.200666 9 H s 16 2.127702 1 C py
91 -2.125822 4 H s 101 -2.109044 5 H s
74 -1.860860 3 C py 45 -1.799107 2 C py
Vector 20 Occ=0.000000D+00 E= 7.865735D-02
MO Center= -4.3D-01, 1.4D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.330268 2 C s 72 -11.554874 3 C s
14 -7.718359 1 C s 45 -5.120564 2 C py
121 4.543565 7 H s 15 -3.300005 1 C px
16 3.151079 1 C py 73 2.750878 3 C px
44 -2.472619 2 C px 111 2.103100 6 H s
Vector 21 Occ=0.000000D+00 E= 8.756035D-02
MO Center= 6.0D-01, -4.6D-01, 7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.674946 5 H s 91 1.657731 4 H s
75 1.106989 3 C pz 17 0.629920 1 C pz
71 -0.500327 3 C pz 100 -0.258999 5 H s
90 0.249117 4 H s 73 -0.165040 3 C px
67 -0.154165 3 C pz 43 -0.147131 2 C s
Vector 22 Occ=0.000000D+00 E= 9.305462D-02
MO Center= -7.8D-01, -1.4D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.841781 1 C pz 46 -2.500442 2 C pz
91 2.063522 4 H s 101 -2.047724 5 H s
90 1.196655 4 H s 100 -1.183593 5 H s
75 0.656473 3 C pz 15 -0.492586 1 C px
43 0.285590 2 C s 13 0.230146 1 C pz
Vector 23 Occ=0.000000D+00 E= 9.834094D-02
MO Center= -3.7D-01, 1.1D+00, -6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.265441 2 C s 14 -18.040944 1 C s
72 -11.961562 3 C s 45 -6.005618 2 C py
73 5.934262 3 C px 44 -5.686354 2 C px
121 5.376720 7 H s 15 -5.283853 1 C px
141 -4.776438 9 H s 131 3.741374 8 H s
Vector 24 Occ=0.000000D+00 E= 1.114612D-01
MO Center= 6.2D-01, -1.5D-01, 7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.562003 2 C s 14 -11.807248 1 C s
44 -5.708664 2 C px 72 -5.069040 3 C s
73 4.610346 3 C px 74 -2.649421 3 C py
111 2.400856 6 H s 121 2.389558 7 H s
45 -2.099602 2 C py 141 -2.024769 9 H s
Vector 25 Occ=0.000000D+00 E= 1.217943D-01
MO Center= -8.6D-01, 5.4D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.372389 1 C s 72 4.394300 3 C s
43 -3.830083 2 C s 111 -3.572359 6 H s
44 3.458420 2 C px 45 2.715729 2 C py
91 -2.577732 4 H s 101 -2.573145 5 H s
141 -2.264186 9 H s 121 -2.189803 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377637D-01
MO Center= 3.0D-01, 1.0D-01, 3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.989881 1 C s 72 -14.761826 3 C s
44 11.802173 2 C px 15 6.708606 1 C px
74 -6.049425 3 C py 121 -5.211505 7 H s
91 2.582480 4 H s 101 2.541311 5 H s
16 -2.523404 1 C py 131 -2.185226 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383169D-01
MO Center= 2.0D-01, -2.8D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.754589 1 C s 43 -7.046796 2 C s
72 -6.624397 3 C s 44 6.217991 2 C px
74 -4.973386 3 C py 131 -4.820395 8 H s
111 -3.636438 6 H s 121 3.102138 7 H s
15 2.891191 1 C px 141 2.256608 9 H s
Vector 28 Occ=0.000000D+00 E= 1.454790D-01
MO Center= -1.6D-01, 1.4D-01, -7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.577452 4 H s 101 -4.553463 5 H s
17 2.839467 1 C pz 46 2.235601 2 C pz
75 -2.050981 3 C pz 72 0.580812 3 C s
42 -0.559602 2 C pz 71 0.354196 3 C pz
100 -0.312239 5 H s 131 -0.306868 8 H s
Vector 29 Occ=0.000000D+00 E= 1.458596D-01
MO Center= 9.0D-01, -1.6D+00, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.167388 3 C s 43 -7.152158 2 C s
131 -6.775644 8 H s 111 4.214804 6 H s
68 -3.295530 3 C s 44 3.056381 2 C px
141 -2.666146 9 H s 74 -2.534160 3 C py
15 2.209948 1 C px 16 1.535919 1 C py
Vector 30 Occ=0.000000D+00 E= 1.598354D-01
MO Center= 7.4D-01, 3.1D-01, 7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.043818 2 C py 72 11.094739 3 C s
73 -9.798106 3 C px 121 -9.621030 7 H s
14 -9.467481 1 C s 141 9.100881 9 H s
131 -5.929949 8 H s 43 4.347050 2 C s
15 -3.433885 1 C px 16 -3.003784 1 C py
Vector 31 Occ=0.000000D+00 E= 1.669941D-01
MO Center= -4.8D-01, 3.0D-02, -5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.578395 3 C s 43 -38.515898 2 C s
45 17.430722 2 C py 44 -16.598813 2 C px
74 14.697214 3 C py 14 -12.957112 1 C s
111 -10.978205 6 H s 16 -8.487987 1 C py
131 7.685269 8 H s 15 -4.885650 1 C px
Vector 32 Occ=0.000000D+00 E= 1.876843D-01
MO Center= -1.2D+00, 1.0D+00, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.750328 4 H s 101 -2.728922 5 H s
90 -2.348790 4 H s 100 2.332830 5 H s
13 -1.901083 1 C pz 17 1.267559 1 C pz
46 -1.164628 2 C pz 75 0.920589 3 C pz
42 0.562762 2 C pz 89 -0.426208 4 H s
Vector 33 Occ=0.000000D+00 E= 1.963715D-01
MO Center= 1.7D-01, -2.8D-01, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.874201 3 C s 43 -17.575305 2 C s
14 -7.075774 1 C s 73 -6.777728 3 C px
44 -5.803780 2 C px 45 4.911619 2 C py
141 4.277032 9 H s 131 -3.204264 8 H s
74 2.907129 3 C py 110 -2.459904 6 H s
Vector 34 Occ=0.000000D+00 E= 2.082924D-01
MO Center= 1.5D-01, -2.6D-01, 3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.944560 1 C s 43 -26.797574 2 C s
44 16.760736 2 C px 15 10.270173 1 C px
74 -5.499018 3 C py 131 -4.069016 8 H s
68 3.870661 3 C s 72 -3.843307 3 C s
130 -3.526621 8 H s 45 -1.962294 2 C py
Vector 35 Occ=0.000000D+00 E= 2.246825D-01
MO Center= 3.3D-01, 4.3D-03, 4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.740379 2 C s 72 -58.690299 3 C s
45 -20.926308 2 C py 14 -19.437169 1 C s
74 -11.090768 3 C py 73 6.668814 3 C px
121 6.598951 7 H s 16 6.130629 1 C py
39 -4.442114 2 C s 15 -4.214235 1 C px
Vector 36 Occ=0.000000D+00 E= 2.614285D-01
MO Center= -3.1D-02, 2.5D-01, -1.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.419026 1 C s 44 15.315830 2 C px
72 -11.411547 3 C s 74 -7.012563 3 C py
121 -6.790433 7 H s 15 6.392759 1 C px
73 -6.352015 3 C px 131 -5.835455 8 H s
141 5.860176 9 H s 39 4.886488 2 C s
Vector 37 Occ=0.000000D+00 E= 2.913084D-01
MO Center= -1.2D+00, 2.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.341224 1 C s 72 -22.759168 3 C s
45 -8.809287 2 C py 10 7.750623 1 C s
73 6.953807 3 C px 90 -5.311554 4 H s
100 -5.307192 5 H s 39 -5.143215 2 C s
44 4.732639 2 C px 110 -4.421455 6 H s
Vector 38 Occ=0.000000D+00 E= 3.504036D-01
MO Center= 3.4D-01, -1.8D-01, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.359557 2 C s 14 -19.190240 1 C s
72 -16.714911 3 C s 45 -13.791618 2 C py
73 13.313805 3 C px 44 -12.167022 2 C px
121 8.896521 7 H s 141 -7.263838 9 H s
131 6.952729 8 H s 10 -5.602403 1 C s
Vector 39 Occ=0.000000D+00 E= 3.767244D-01
MO Center= 2.8D-01, -2.7D-01, 4.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.051143 3 C s 68 8.638588 3 C s
39 -7.407454 2 C s 14 5.895728 1 C s
44 5.208162 2 C px 74 -4.396642 3 C py
43 4.291196 2 C s 41 3.892960 2 C py
70 3.901951 3 C py 45 -2.978599 2 C py
Vector 40 Occ=0.000000D+00 E= 4.060247D-01
MO Center= 2.9D-01, -1.7D-01, 4.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.372425 2 C s 68 -6.600440 3 C s
14 -5.983820 1 C s 72 -5.478387 3 C s
45 -4.059724 2 C py 44 -2.691860 2 C px
15 -2.481544 1 C px 121 2.243974 7 H s
64 2.221559 3 C s 39 -1.953410 2 C s
Vector 41 Occ=0.000000D+00 E= 4.348368D-01
MO Center= -1.3D+00, 1.1D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.802329 1 C pz 100 -2.078439 5 H s
90 2.054425 4 H s 91 1.464627 4 H s
101 -1.451670 5 H s 99 1.150052 5 H s
89 -1.143726 4 H s 13 -1.025049 1 C pz
46 -0.730530 2 C pz 42 0.507369 2 C pz
Vector 42 Occ=0.000000D+00 E= 4.382846D-01
MO Center= -8.4D-02, 1.6D-01, -7.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.998291 2 C s 14 -12.763307 1 C s
72 -8.688869 3 C s 10 -5.911476 1 C s
39 -4.995406 2 C s 74 -4.333369 3 C py
141 3.561590 9 H s 131 -3.432881 8 H s
130 -2.890830 8 H s 73 -2.605980 3 C px
Vector 43 Occ=0.000000D+00 E= 4.589750D-01
MO Center= 8.2D-01, 2.5D-01, 8.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.335211 1 C s 39 -6.625235 2 C s
121 -3.576810 7 H s 120 -3.474792 7 H s
72 3.072662 3 C s 44 3.046109 2 C px
10 2.783186 1 C s 45 2.742034 2 C py
43 2.372319 2 C s 140 -2.072161 9 H s
Vector 44 Occ=0.000000D+00 E= 4.769013D-01
MO Center= -8.8D-01, 2.3D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.485454 3 C s 43 10.006520 2 C s
45 -6.965393 2 C py 16 5.260206 1 C py
111 5.011480 6 H s 68 -4.788314 3 C s
74 -4.517172 3 C py 44 4.306364 2 C px
131 -4.118448 8 H s 10 -3.814962 1 C s
Vector 45 Occ=0.000000D+00 E= 5.052547D-01
MO Center= -5.8D-01, 3.5D-01, -6.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.954991 1 C pz 100 -1.188923 5 H s
90 1.108843 4 H s 17 -1.058873 1 C pz
91 -0.970740 4 H s 101 0.967086 5 H s
42 -0.944039 2 C pz 46 0.896666 2 C pz
55 0.590595 2 C dxz 28 0.577740 1 C dyz
Vector 46 Occ=0.000000D+00 E= 5.098653D-01
MO Center= 2.4D-01, -1.2D-01, 2.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.688749 1 C s 43 -13.364100 2 C s
72 11.069614 3 C s 39 -5.566803 2 C s
14 5.346091 1 C s 6 -4.301659 1 C s
130 -2.840583 8 H s 27 -2.361065 1 C dyy
120 2.349186 7 H s 29 -2.233512 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.282465D-01
MO Center= 5.6D-01, -1.6D-01, 7.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.962468 1 C pz 17 -0.728198 1 C pz
101 0.670268 5 H s 91 -0.655324 4 H s
46 0.598931 2 C pz 84 -0.592281 3 C dxz
90 0.572016 4 H s 100 -0.551733 5 H s
42 -0.478087 2 C pz 55 -0.352052 2 C dxz
Vector 48 Occ=0.000000D+00 E= 5.389125D-01
MO Center= 2.4D-01, -5.9D-01, 4.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.014755 3 C s 68 -11.376899 3 C s
39 9.033709 2 C s 43 -8.106135 2 C s
10 -4.673217 1 C s 64 3.598669 3 C s
44 -3.498622 2 C px 35 -3.043498 2 C s
14 -2.998235 1 C s 121 2.661431 7 H s
Vector 49 Occ=0.000000D+00 E= 5.530141D-01
MO Center= 6.6D-01, -1.6D-02, 7.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.956135 2 C s 72 -12.677206 3 C s
10 7.000177 1 C s 68 -6.366800 3 C s
14 -4.078100 1 C s 39 -3.662605 2 C s
45 -3.674118 2 C py 140 3.668236 9 H s
74 -2.713478 3 C py 6 -2.326222 1 C s
Vector 50 Occ=0.000000D+00 E= 5.599689D-01
MO Center= 1.5D-02, -1.9D-01, -3.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.274421 1 C pz 91 -2.009570 4 H s
101 1.881271 5 H s 90 1.859504 4 H s
100 -1.629401 5 H s 71 1.325847 3 C pz
17 -0.974371 1 C pz 67 -0.674642 3 C pz
75 -0.653371 3 C pz 28 0.624748 1 C dyz
Vector 51 Occ=0.000000D+00 E= 5.627890D-01
MO Center= -7.3D-01, 6.5D-01, -5.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.021404 1 C s 44 8.179951 2 C px
72 -7.904152 3 C s 10 5.699773 1 C s
39 4.363299 2 C s 68 4.197292 3 C s
15 4.097967 1 C px 43 -4.110939 2 C s
74 -3.380910 3 C py 100 -2.667012 5 H s
Vector 52 Occ=0.000000D+00 E= 5.866883D-01
MO Center= -5.6D-01, -5.8D-01, -3.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.884963 2 C s 72 -15.315699 3 C s
10 -10.594634 1 C s 45 -5.700491 2 C py
14 -5.517179 1 C s 68 4.875745 3 C s
110 4.511771 6 H s 39 -3.487984 2 C s
6 2.915719 1 C s 131 2.463272 8 H s
Vector 53 Occ=0.000000D+00 E= 6.004601D-01
MO Center= -3.8D-02, 1.9D-01, -7.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.155564 4 H s 101 2.165558 5 H s
13 2.110318 1 C pz 71 -1.370203 3 C pz
42 1.339664 2 C pz 46 -1.211885 2 C pz
17 -1.192989 1 C pz 90 1.118735 4 H s
75 1.097555 3 C pz 100 -1.082143 5 H s
Vector 54 Occ=0.000000D+00 E= 6.079988D-01
MO Center= -2.4D-01, 1.7D-01, -2.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.403713 2 C s 72 -20.152613 3 C s
39 -15.812449 2 C s 10 10.737737 1 C s
45 -6.307968 2 C py 68 4.058506 3 C s
35 3.914117 2 C s 14 -3.852147 1 C s
11 3.434573 1 C px 15 -3.395724 1 C px
Vector 55 Occ=0.000000D+00 E= 6.409787D-01
MO Center= 4.6D-01, 6.7D-02, 5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.840874 1 C pz 90 1.104457 4 H s
100 -1.092478 5 H s 42 -1.083088 2 C pz
46 0.567436 2 C pz 89 0.451410 4 H s
99 -0.453566 5 H s 71 0.443468 3 C pz
147 0.438949 9 H pz 75 -0.424639 3 C pz
Vector 56 Occ=0.000000D+00 E= 6.756526D-01
MO Center= 5.0D-01, -9.8D-02, 6.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.283222 2 C pz 13 1.272780 1 C pz
28 0.692071 1 C dyz 46 0.655754 2 C pz
89 0.589961 4 H s 99 -0.578852 5 H s
127 0.529518 7 H pz 57 0.474891 2 C dyz
38 0.433118 2 C pz 90 0.408265 4 H s
Vector 57 Occ=0.000000D+00 E= 6.879605D-01
MO Center= 8.2D-01, -2.5D-01, 9.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.743846 1 C s 43 -16.456781 2 C s
44 11.249596 2 C px 73 -9.087132 3 C px
45 8.826626 2 C py 72 8.255225 3 C s
120 -6.474374 7 H s 121 -5.937472 7 H s
130 -5.805954 8 H s 131 -4.565891 8 H s
Vector 58 Occ=0.000000D+00 E= 7.046525D-01
MO Center= -8.6D-01, 2.5D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.043105 1 C s 10 -10.110831 1 C s
72 -8.701753 3 C s 43 -7.802128 2 C s
44 5.116995 2 C px 15 4.577021 1 C px
40 -4.578021 2 C px 11 -4.036005 1 C px
45 -4.055011 2 C py 73 3.731655 3 C px
Vector 59 Occ=0.000000D+00 E= 7.248218D-01
MO Center= 7.2D-01, -2.0D-01, 8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.786168 3 C s 43 22.725059 2 C s
39 -15.732219 2 C s 68 15.588558 3 C s
45 -7.638004 2 C py 74 -6.874435 3 C py
41 6.777198 2 C py 70 6.625236 3 C py
44 5.865800 2 C px 40 -5.299106 2 C px
Vector 60 Occ=0.000000D+00 E= 7.810170D-01
MO Center= -2.0D-01, 3.7D-01, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.529693 1 C s 72 -4.486988 3 C s
41 3.877565 2 C py 43 -3.602687 2 C s
45 -2.971461 2 C py 68 2.852575 3 C s
119 -2.298622 7 H s 12 -2.133591 1 C py
39 2.122893 2 C s 44 1.903502 2 C px
Vector 61 Occ=0.000000D+00 E= 8.008596D-01
MO Center= 2.9D-01, -2.5D-01, 4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.555279 2 C s 10 -5.063572 1 C s
69 4.195907 3 C px 72 4.184474 3 C s
40 -3.845488 2 C px 43 -3.827861 2 C s
68 -3.804382 3 C s 41 -3.580452 2 C py
73 -2.876678 3 C px 45 2.416837 2 C py
Vector 62 Occ=0.000000D+00 E= 8.576890D-01
MO Center= -1.4D+00, 3.8D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.697016 6 H pz 96 0.678938 4 H py
106 -0.655697 5 H py 42 0.391627 2 C pz
86 -0.374131 3 C dyz 107 0.354711 5 H pz
97 0.334696 4 H pz 84 0.324965 3 C dxz
71 -0.221765 3 C pz 127 -0.158497 7 H pz
Vector 63 Occ=0.000000D+00 E= 9.142190D-01
MO Center= 1.0D+00, -9.6D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.140894 1 C s 69 3.766376 3 C px
40 -3.689420 2 C px 43 -3.418192 2 C s
44 2.914306 2 C px 70 2.235055 3 C py
39 1.939838 2 C s 72 -1.905358 3 C s
139 -1.828914 9 H s 11 -1.539574 1 C px
Vector 64 Occ=0.000000D+00 E= 9.324242D-01
MO Center= 1.2D-01, 1.1D-01, 1.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.183766 2 C pz 71 -1.125859 3 C pz
86 -0.909178 3 C dyz 147 0.834149 9 H pz
57 -0.622936 2 C dyz 13 -0.545980 1 C pz
17 0.547764 1 C pz 95 0.545196 4 H px
55 -0.522660 2 C dxz 99 0.499080 5 H s
Vector 65 Occ=0.000000D+00 E= 9.412110D-01
MO Center= 3.0D-01, -4.4D-02, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.900523 1 C s 72 6.302222 3 C s
40 5.822591 2 C px 39 -5.638766 2 C s
11 3.218705 1 C px 45 3.183353 2 C py
14 -1.920919 1 C s 120 -1.866083 7 H s
69 -1.618513 3 C px 43 -1.504614 2 C s
Vector 66 Occ=0.000000D+00 E= 1.006374D+00
MO Center= 2.8D-01, -3.5D-01, 4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.393467 1 C dyz 89 0.964662 4 H s
99 -0.967851 5 H s 137 -0.916126 8 H pz
71 0.887352 3 C pz 13 0.799612 1 C pz
86 -0.775225 3 C dyz 26 -0.763167 1 C dxz
147 -0.717711 9 H pz 57 0.638389 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.013093D+00
MO Center= 4.3D-01, 1.6D-01, 4.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.699403 2 C pz 71 -1.218055 3 C pz
127 -1.197867 7 H pz 137 0.842096 8 H pz
13 -0.788973 1 C pz 84 0.624135 3 C dxz
26 -0.604290 1 C dxz 28 0.469999 1 C dyz
90 -0.426268 4 H s 57 0.422481 2 C dyz
Vector 68 Occ=0.000000D+00 E= 1.054975D+00
MO Center= -4.9D-02, -5.6D-03, -3.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.993588 2 C s 10 -8.057517 1 C s
41 -4.504552 2 C py 35 -3.735567 2 C s
43 -2.811504 2 C s 6 2.707297 1 C s
68 -2.623100 3 C s 58 -2.388081 2 C dzz
72 2.331130 3 C s 27 2.216617 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.096240D+00
MO Center= -7.7D-01, 3.5D-02, -8.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.240376 2 C s 72 -6.455638 3 C s
14 -4.459525 1 C s 39 -3.860530 2 C s
45 -3.867225 2 C py 12 -3.564296 1 C py
16 2.478706 1 C py 68 -2.431748 3 C s
41 2.333453 2 C py 111 2.298863 6 H s
Vector 70 Occ=0.000000D+00 E= 1.106847D+00
MO Center= -2.2D-01, -1.6D-01, -1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.587357 1 C pz 89 1.765944 4 H s
99 -1.752937 5 H s 28 1.556302 1 C dyz
86 1.497637 3 C dyz 84 -1.380627 3 C dxz
42 -1.370698 2 C pz 17 -1.072217 1 C pz
26 -0.915375 1 C dxz 91 -0.690496 4 H s
Vector 71 Occ=0.000000D+00 E= 1.135430D+00
MO Center= 2.5D-02, -2.3D-01, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.297604 1 C s 43 -5.637542 2 C s
68 4.246797 3 C s 40 -3.802852 2 C px
70 3.665640 3 C py 44 2.805898 2 C px
41 2.711262 2 C py 35 -2.353335 2 C s
12 -2.121227 1 C py 10 -2.086070 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161865D+00
MO Center= -3.4D-01, -6.9D-02, -3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.833018 1 C pz 84 1.472522 3 C dxz
26 1.255083 1 C dxz 55 1.016844 2 C dxz
90 0.915575 4 H s 100 -0.917799 5 H s
42 -0.897614 2 C pz 147 -0.778083 9 H pz
117 -0.760918 6 H pz 91 -0.709435 4 H s
Vector 73 Occ=0.000000D+00 E= 1.174409D+00
MO Center= -8.8D-01, 2.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.189345 2 C s 72 -5.385849 3 C s
10 -4.877558 1 C s 11 -3.964338 1 C px
35 2.836537 2 C s 56 2.461928 2 C dyy
64 -2.347610 3 C s 14 -2.281143 1 C s
41 -2.134277 2 C py 53 1.824924 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.194801D+00
MO Center= -2.8D-01, 1.2D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.558600 1 C s 68 4.304318 3 C s
12 -2.799651 1 C py 39 -2.777985 2 C s
64 -2.195818 3 C s 45 2.166626 2 C py
82 -1.991661 3 C dxx 120 -1.864616 7 H s
72 1.764236 3 C s 14 1.726875 1 C s
Vector 75 Occ=0.000000D+00 E= 1.245143D+00
MO Center= -3.0D-01, 1.0D-01, -3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.034750 3 C dyz 13 -1.766119 1 C pz
55 -1.476763 2 C dxz 57 1.423069 2 C dyz
26 1.382120 1 C dxz 99 0.918006 5 H s
117 0.885673 6 H pz 89 -0.860639 4 H s
71 0.627430 3 C pz 84 -0.581423 3 C dxz
Vector 76 Occ=0.000000D+00 E= 1.248846D+00
MO Center= 3.3D-01, 2.7D-02, 3.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.835653 3 C s 64 -4.319718 3 C s
39 -4.067347 2 C s 69 -3.221020 3 C px
85 -2.933926 3 C dyy 87 -2.799409 3 C dzz
82 -2.739045 3 C dxx 41 2.667907 2 C py
10 -2.443514 1 C s 29 2.052778 1 C dzz
Vector 77 Occ=0.000000D+00 E= 1.297919D+00
MO Center= 3.3D-01, -1.1D-01, 4.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.969980 3 C s 72 -7.463652 3 C s
10 -6.332860 1 C s 43 5.950142 2 C s
39 -5.210847 2 C s 40 -3.457105 2 C px
11 -3.359162 1 C px 70 3.173916 3 C py
41 2.534946 2 C py 35 2.247751 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302274D+00
MO Center= -3.7D-01, 7.7D-01, -6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.203717 1 C s 40 7.380863 2 C px
72 6.844505 3 C s 68 -6.502963 3 C s
43 -4.769680 2 C s 70 -2.211329 3 C py
11 2.196057 1 C px 41 -2.190103 2 C py
44 -2.004979 2 C px 45 1.896254 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386608D+00
MO Center= -8.2D-03, 3.5D-02, 1.8D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.373371 2 C s 43 -17.895157 2 C s
72 13.927689 3 C s 68 -8.523620 3 C s
41 -4.475592 2 C py 35 -4.145467 2 C s
58 -3.702975 2 C dzz 45 3.356020 2 C py
56 -3.023410 2 C dyy 74 2.988108 3 C py
Vector 80 Occ=0.000000D+00 E= 1.391164D+00
MO Center= -5.1D-01, 4.8D-01, -6.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.539665 1 C pz 57 1.934038 2 C dyz
100 -1.757836 5 H s 90 1.741023 4 H s
84 -1.619900 3 C dxz 99 -1.544070 5 H s
89 1.523223 4 H s 9 1.358633 1 C pz
97 1.039238 4 H pz 55 0.988530 2 C dxz
Vector 81 Occ=0.000000D+00 E= 1.412178D+00
MO Center= -4.4D-01, 1.7D-01, -5.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.726134 3 C s 43 -4.731990 2 C s
10 -3.183945 1 C s 109 -2.923955 6 H s
44 -2.871611 2 C px 27 2.741053 1 C dyy
6 2.358963 1 C s 74 2.364859 3 C py
12 -2.306045 1 C py 24 2.117665 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.426796D+00
MO Center= 3.7D-01, 1.0D-01, 4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.403716 3 C s 72 -4.646683 3 C s
43 4.194003 2 C s 70 3.871693 3 C py
41 3.657864 2 C py 10 -2.579862 1 C s
83 -2.474836 3 C dxy 39 -2.294005 2 C s
129 2.184639 8 H s 40 -1.939170 2 C px
Vector 83 Occ=0.000000D+00 E= 1.442130D+00
MO Center= -8.4D-01, 9.2D-02, -8.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.393814 1 C dyz 89 2.481627 4 H s
99 -2.364606 5 H s 57 -2.283309 2 C dyz
13 1.952449 1 C pz 55 1.535440 2 C dxz
86 -1.400985 3 C dyz 9 1.136791 1 C pz
26 1.104322 1 C dxz 117 1.096433 6 H pz
Vector 84 Occ=0.000000D+00 E= 1.450637D+00
MO Center= -3.9D-01, -2.8D-01, -4.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.556049 1 C s 39 -7.168344 2 C s
72 -5.202335 3 C s 43 4.817907 2 C s
29 -4.732906 1 C dzz 6 -4.222304 1 C s
68 3.701972 3 C s 24 -3.519014 1 C dxx
44 2.441792 2 C px 99 2.327227 5 H s
Vector 85 Occ=0.000000D+00 E= 1.478512D+00
MO Center= 5.4D-01, -4.1D-01, 7.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.648729 3 C s 10 9.081984 1 C s
72 -7.276825 3 C s 39 -6.424450 2 C s
85 -4.790091 3 C dyy 64 -4.169141 3 C s
35 3.649314 2 C s 6 -3.553427 1 C s
27 -3.090250 1 C dyy 82 -3.004752 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511814D+00
MO Center= 6.0D-01, -1.1D+00, 1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.150232 1 C s 68 7.298178 3 C s
43 -6.442399 2 C s 44 5.976443 2 C px
130 -3.874455 8 H s 10 3.538849 1 C s
39 -3.535907 2 C s 73 -3.241649 3 C px
45 3.036607 2 C py 121 -2.869932 7 H s
Vector 87 Occ=0.000000D+00 E= 1.523894D+00
MO Center= -3.2D-01, 3.0D-01, -4.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.212031 1 C dxz 55 2.756140 2 C dxz
89 -2.607772 4 H s 99 2.569106 5 H s
13 -1.825408 1 C pz 84 -1.528707 3 C dxz
28 -1.414545 1 C dyz 9 -1.340020 1 C pz
86 -1.251501 3 C dyz 97 -1.255496 4 H pz
Vector 88 Occ=0.000000D+00 E= 1.529849D+00
MO Center= 9.4D-01, 2.9D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.310949 2 C s 39 10.219646 2 C s
14 7.671081 1 C s 72 6.245396 3 C s
45 5.566190 2 C py 73 -5.071991 3 C px
44 4.646558 2 C px 120 -4.546179 7 H s
121 -3.094973 7 H s 140 2.934785 9 H s
Vector 89 Occ=0.000000D+00 E= 1.558098D+00
MO Center= -5.6D-01, -6.6D-02, -5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.091924 1 C s 43 -8.343619 2 C s
10 7.843582 1 C s 72 3.876227 3 C s
39 3.015442 2 C s 110 -2.897436 6 H s
129 2.577006 8 H s 68 -2.522893 3 C s
139 -2.479973 9 H s 24 -2.197391 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.597143D+00
MO Center= -8.7D-01, 1.6D-01, -9.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.453961 1 C s 72 -8.017273 3 C s
6 6.218955 1 C s 27 4.223024 1 C dyy
10 -3.681751 1 C s 29 3.556237 1 C dzz
89 -3.220040 4 H s 99 -3.208981 5 H s
45 -3.011320 2 C py 11 -2.886331 1 C px
Vector 91 Occ=0.000000D+00 E= 1.725852D+00
MO Center= -2.4D-01, 5.0D-01, -3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.172802 1 C s 43 -5.178559 2 C s
54 5.161022 2 C dxy 25 4.490570 1 C dxy
10 -4.079225 1 C s 39 4.061933 2 C s
109 -3.507827 6 H s 56 -3.010683 2 C dyy
6 2.967134 1 C s 64 2.797273 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860235D+00
MO Center= 1.8D-01, 3.8D-02, 2.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.653168 7 H s 56 -6.927132 2 C dyy
82 6.430099 3 C dxx 10 -6.329067 1 C s
139 -6.265128 9 H s 54 -5.588949 2 C dxy
72 -3.921785 3 C s 43 3.768253 2 C s
35 -3.739203 2 C s 64 2.603477 3 C s
Vector 93 Occ=0.000000D+00 E= 1.999972D+00
MO Center= 3.9D-01, -2.5D-02, 4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.592224 1 C s 53 -6.592144 2 C dxx
64 6.624840 3 C s 129 -6.310109 8 H s
6 6.141394 1 C s 10 -5.977826 1 C s
85 5.914707 3 C dyy 43 -5.586435 2 C s
82 5.569527 3 C dxx 35 -4.868239 2 C s
Vector 94 Occ=0.000000D+00 E= 2.572644D+00
MO Center= -9.3D-01, 4.2D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.406519 4 H s 99 -2.405126 5 H s
13 1.548358 1 C pz 17 -1.070254 1 C pz
88 -0.980504 4 H s 98 0.980085 5 H s
91 -0.806456 4 H s 101 0.810171 5 H s
9 0.751464 1 C pz 97 0.673123 4 H pz
Vector 95 Occ=0.000000D+00 E= 2.684913D+00
MO Center= -1.0D+00, -1.7D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.706706 2 C s 109 3.745292 6 H s
68 -3.608506 3 C s 10 -3.014751 1 C s
139 -2.857274 9 H s 12 2.403059 1 C py
82 2.378221 3 C dxx 35 -2.107361 2 C s
41 -2.079980 2 C py 64 2.058027 3 C s
Vector 96 Occ=0.000000D+00 E= 2.741818D+00
MO Center= 5.4D-01, 6.8D-02, 5.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.263977 7 H s 129 -3.347908 8 H s
39 3.140041 2 C s 35 -2.853800 2 C s
56 -2.696029 2 C dyy 68 -2.323587 3 C s
72 2.202992 3 C s 64 2.114405 3 C s
41 -2.067686 2 C py 6 1.943509 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761659D+00
MO Center= 3.1D-01, 9.5D-02, 3.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.509304 5 H s 89 1.373102 4 H s
38 1.108829 2 C pz 67 0.957986 3 C pz
34 -0.905879 2 C pz 13 0.896272 1 C pz
26 -0.793410 1 C dxz 63 -0.777279 3 C pz
42 -0.658353 2 C pz 9 0.643665 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.810969D+00
MO Center= 4.7D-01, -2.6D-01, 6.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.384244 3 C s 139 3.501736 9 H s
14 -3.365319 1 C s 129 3.296452 8 H s
43 -2.727158 2 C s 68 -2.450993 3 C s
45 2.163289 2 C py 89 -2.154722 4 H s
99 -2.132227 5 H s 41 -1.856645 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898584D+00
MO Center= 7.2D-01, -3.3D-01, 9.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.284447 2 C pz 67 -1.256781 3 C pz
63 0.893275 3 C pz 34 -0.859659 2 C pz
86 -0.748123 3 C dyz 84 0.570377 3 C dxz
57 -0.548829 2 C dyz 26 -0.519203 1 C dxz
80 0.402103 3 C dyz 71 0.362673 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.940497D+00
MO Center= 6.5D-01, -4.1D-01, 8.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.967954 9 H s 69 -2.936802 3 C px
6 -2.685216 1 C s 109 2.581770 6 H s
39 -2.382723 2 C s 53 2.116198 2 C dxx
35 1.993468 2 C s 64 -1.918458 3 C s
119 -1.863158 7 H s 40 1.832269 2 C px
Vector 101 Occ=0.000000D+00 E= 3.051284D+00
MO Center= -3.0D-01, 7.9D-02, -2.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.081374 1 C s 43 -4.749227 2 C s
129 3.856414 8 H s 64 -3.751320 3 C s
6 -3.330916 1 C s 99 3.338989 5 H s
89 3.272104 4 H s 85 -3.002199 3 C dyy
109 2.767311 6 H s 82 -2.558194 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113808D+00
MO Center= -2.8D-01, 2.4D-01, -3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.821901 4 H s 99 -1.762233 5 H s
13 1.426335 1 C pz 28 0.885117 1 C dyz
78 -0.817852 3 C dxz 51 -0.806082 2 C dyz
9 0.719391 1 C pz 22 -0.627707 1 C dyz
57 0.588665 2 C dyz 26 -0.557689 1 C dxz
Vector 103 Occ=0.000000D+00 E= 3.154227D+00
MO Center= -2.0D-01, 1.9D-02, -2.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.157933 1 C s 119 -1.884750 7 H s
99 -1.819303 5 H s 89 -1.585864 4 H s
40 1.513826 2 C px 53 1.496827 2 C dxx
35 1.482324 2 C s 39 -1.286183 2 C s
12 1.218964 1 C py 139 1.129497 9 H s
Vector 104 Occ=0.000000D+00 E= 3.158605D+00
MO Center= 6.1D-01, -4.2D-01, 8.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.256646 3 C dyz 26 1.041543 1 C dxz
89 -0.995793 4 H s 49 0.844599 2 C dxz
13 -0.769214 1 C pz 86 -0.693643 3 C dyz
78 0.594404 3 C dxz 84 -0.522704 3 C dxz
57 0.513504 2 C dyz 99 0.506814 5 H s
Vector 105 Occ=0.000000D+00 E= 3.172961D+00
MO Center= 3.9D-01, -2.3D-01, 5.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.327752 3 C s 68 -2.145781 3 C s
43 2.132594 2 C s 82 1.913453 3 C dxx
139 -1.873355 9 H s 54 1.625530 2 C dxy
72 -1.419790 3 C s 39 -1.404218 2 C s
83 1.243270 3 C dxy 87 1.107076 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.214188D+00
MO Center= -4.6D-02, 1.5D-01, 1.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.229946 1 C s 40 3.314150 2 C px
119 -2.462743 7 H s 41 2.069358 2 C py
109 -1.996906 6 H s 70 -1.689429 3 C py
14 -1.545702 1 C s 69 -1.548287 3 C px
11 1.381619 1 C px 85 -1.218501 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.219053D+00
MO Center= -3.4D-01, 1.2D-01, -6.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.121673 1 C dxz 28 -1.076282 1 C dyz
99 0.995665 5 H s 78 -0.920736 3 C dxz
20 -0.900131 1 C dxz 57 0.764038 2 C dyz
89 -0.732491 4 H s 10 -0.685877 1 C s
22 0.607248 1 C dyz 51 -0.568632 2 C dyz
Vector 108 Occ=0.000000D+00 E= 3.241619D+00
MO Center= -1.9D-01, -7.4D-02, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.634150 3 C s 43 -2.851046 2 C s
41 2.175721 2 C py 25 -1.954045 1 C dxy
72 1.855760 3 C s 69 -1.808912 3 C px
14 1.765984 1 C s 39 -1.484246 2 C s
83 -1.484434 3 C dxy 109 1.487755 6 H s
Vector 109 Occ=0.000000D+00 E= 3.392268D+00
MO Center= 4.2D-01, -2.5D-01, 5.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.084921 1 C s 40 4.962174 2 C px
72 4.664727 3 C s 39 -3.049223 2 C s
11 2.757767 1 C px 43 -2.771248 2 C s
45 2.388070 2 C py 68 -2.240227 3 C s
70 -1.812765 3 C py 119 -1.789448 7 H s
Vector 110 Occ=0.000000D+00 E= 3.414971D+00
MO Center= -1.7D-01, 2.8D-01, -2.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.072300 1 C pz 57 1.064678 2 C dyz
26 -1.021625 1 C dxz 49 -1.014011 2 C dxz
55 0.785333 2 C dxz 28 -0.763659 1 C dyz
22 0.731876 1 C dyz 51 -0.721470 2 C dyz
84 -0.694109 3 C dxz 99 -0.604918 5 H s
Vector 111 Occ=0.000000D+00 E= 3.444211D+00
MO Center= 6.8D-02, 1.2D-01, 6.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.191926 3 C s 68 -4.032748 3 C s
43 -3.791922 2 C s 44 -2.662431 2 C px
89 2.521888 4 H s 99 2.487518 5 H s
41 -2.375476 2 C py 6 -2.315768 1 C s
39 2.149483 2 C s 74 1.983311 3 C py
Vector 112 Occ=0.000000D+00 E= 3.483028D+00
MO Center= 1.2D-01, -2.4D-01, 2.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.028682 9 H s 64 -1.839866 3 C s
65 -1.841466 3 C px 82 -1.765111 3 C dxx
145 -1.626399 9 H px 25 1.545386 1 C dxy
14 -1.358334 1 C s 41 -1.336127 2 C py
39 1.314194 2 C s 72 1.014768 3 C s
Vector 113 Occ=0.000000D+00 E= 3.528272D+00
MO Center= -3.4D-01, 2.3D-01, -3.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.671638 1 C dxz 55 1.547199 2 C dxz
28 1.384316 1 C dyz 13 1.352869 1 C pz
42 -1.089127 2 C pz 20 -1.004614 1 C dxz
22 -0.941607 1 C dyz 84 -0.772337 3 C dxz
49 -0.767476 2 C dxz 78 0.691132 3 C dxz
Vector 114 Occ=0.000000D+00 E= 3.538717D+00
MO Center= -1.7D-01, 2.4D-02, -1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.456054 6 H s 129 -3.398803 8 H s
64 3.185536 3 C s 85 2.349572 3 C dyy
139 -2.075777 9 H s 8 1.994457 1 C py
68 -1.920398 3 C s 12 1.784164 1 C py
82 1.756129 3 C dxx 6 -1.737461 1 C s
Vector 115 Occ=0.000000D+00 E= 3.586490D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.385455 5 H s 9 3.351761 1 C pz
89 3.341652 4 H s 28 2.848458 1 C dyz
13 2.525513 1 C pz 5 -1.308729 1 C pz
26 -1.228484 1 C dxz 97 1.188223 4 H pz
107 0.978764 5 H pz 105 -0.887694 5 H px
Vector 116 Occ=0.000000D+00 E= 3.604586D+00
MO Center= 1.3D-01, -2.9D-02, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.140673 2 C s 43 -2.762808 2 C s
119 -2.302790 7 H s 53 2.140399 2 C dxx
11 -1.946428 1 C px 66 -1.914539 3 C py
35 1.831674 2 C s 14 1.595494 1 C s
109 -1.530378 6 H s 70 -1.514701 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667952D+00
MO Center= -1.4D-01, -8.9D-03, -1.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.848935 2 C s 43 -4.638429 2 C s
64 -4.361250 3 C s 129 4.174980 8 H s
85 -3.580800 3 C dyy 53 3.117504 2 C dxx
139 3.018637 9 H s 82 -2.944673 3 C dxx
14 2.718245 1 C s 109 2.665035 6 H s
Vector 118 Occ=0.000000D+00 E= 3.674756D+00
MO Center= 4.4D-01, -8.4D-02, 5.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.285431 2 C dxz 57 -1.264356 2 C dyz
51 1.097535 2 C dyz 49 -1.086058 2 C dxz
86 -1.067170 3 C dyz 80 0.910013 3 C dyz
71 -0.788545 3 C pz 26 0.728253 1 C dxz
28 0.687692 1 C dyz 42 0.509532 2 C pz
Vector 119 Occ=0.000000D+00 E= 3.748181D+00
MO Center= 1.7D-01, 7.9D-02, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.855270 2 C dxy 83 -3.331564 3 C dxy
72 -2.799856 3 C s 14 2.479570 1 C s
37 2.375362 2 C py 119 -2.271670 7 H s
66 2.147223 3 C py 129 1.975514 8 H s
25 1.845793 1 C dxy 68 1.782919 3 C s
Vector 120 Occ=0.000000D+00 E= 3.799311D+00
MO Center= -1.4D+00, 3.8D-01, -1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.698093 6 H pz 93 -0.625158 4 H py
103 0.601153 5 H py 117 -0.537019 6 H pz
96 0.465166 4 H py 106 -0.452913 5 H py
57 0.437431 2 C dyz 104 -0.391846 5 H pz
94 -0.357374 4 H pz 51 -0.333367 2 C dyz
Vector 121 Occ=0.000000D+00 E= 3.812280D+00
MO Center= 7.8D-02, -1.8D-01, 1.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.669203 8 H s 139 2.529949 9 H s
14 2.335155 1 C s 44 2.292445 2 C px
6 -2.139416 1 C s 40 -2.147540 2 C px
83 -2.094317 3 C dxy 29 -2.017491 1 C dzz
56 -1.889078 2 C dyy 65 -1.639685 3 C px
Vector 122 Occ=0.000000D+00 E= 3.828859D+00
MO Center= 3.8D-01, -2.7D-01, 5.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.667781 7 H s 139 -4.385588 9 H s
82 4.042489 3 C dxx 54 -3.451393 2 C dxy
56 -3.366654 2 C dyy 65 2.223233 3 C px
37 -1.866721 2 C py 35 -1.844719 2 C s
68 -1.763403 3 C s 145 1.517594 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935271D+00
MO Center= 7.7D-01, 6.2D-02, 8.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.705741 7 H pz 55 0.675492 2 C dxz
144 0.655377 9 H pz 127 -0.569077 7 H pz
134 0.508751 8 H pz 49 -0.504870 2 C dxz
86 -0.473892 3 C dyz 147 -0.460915 9 H pz
137 -0.451875 8 H pz 80 0.370026 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.944954D+00
MO Center= -9.0D-01, 1.7D-01, -1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.882545 1 C dxz 9 -0.700150 1 C pz
92 -0.667830 4 H px 102 0.608953 5 H px
134 0.602783 8 H pz 20 -0.569322 1 C dxz
99 0.511485 5 H s 89 -0.504037 4 H s
107 -0.491936 5 H pz 95 0.483222 4 H px
Vector 125 Occ=0.000000D+00 E= 3.995277D+00
MO Center= 1.4D+00, -4.8D-01, 1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.942223 3 C dxz 144 -0.930672 9 H pz
78 0.912346 3 C dxz 147 0.829980 9 H pz
55 0.446504 2 C dxz 86 -0.423439 3 C dyz
57 0.399908 2 C dyz 127 -0.381171 7 H pz
124 0.373657 7 H pz 80 0.335706 3 C dyz
Vector 126 Occ=0.000000D+00 E= 3.996283D+00
MO Center= 7.3D-01, -5.3D-01, 8.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.713279 2 C s 14 -1.835193 1 C s
10 -1.284323 1 C s 72 -1.162892 3 C s
56 1.068943 2 C dyy 53 -0.960069 2 C dxx
143 -0.866119 9 H py 12 0.848477 1 C py
54 0.759625 2 C dxy 110 0.754810 6 H s
Vector 127 Occ=0.000000D+00 E= 4.009691D+00
MO Center= -6.4D-01, 3.5D-01, -8.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.194940 3 C s 43 -2.779091 2 C s
45 2.142495 2 C py 68 -1.974231 3 C s
40 1.692237 2 C px 10 1.655615 1 C s
39 1.655644 2 C s 54 -1.614180 2 C dxy
73 -1.303526 3 C px 56 -1.220646 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.018522D+00
MO Center= 3.8D-01, -5.6D-02, 4.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.805675 2 C dyz 124 0.755955 7 H pz
134 -0.740977 8 H pz 127 -0.691705 7 H pz
51 -0.661118 2 C dyz 137 0.624944 8 H pz
86 0.566687 3 C dyz 28 -0.544047 1 C dyz
80 -0.524999 3 C dyz 9 -0.360763 1 C pz
Vector 129 Occ=0.000000D+00 E= 4.055899D+00
MO Center= -4.8D-01, 1.8D-01, -5.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.310001 1 C s 39 -3.106406 2 C s
72 -3.045028 3 C s 68 1.526065 3 C s
129 -1.510423 8 H s 36 -1.305220 2 C px
109 -1.269621 6 H s 119 1.266751 7 H s
44 1.233019 2 C px 7 -1.176719 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114279D+00
MO Center= -1.3D+00, 3.9D-02, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.952116 1 C dyz 114 0.929301 6 H pz
13 0.921647 1 C pz 117 -0.908209 6 H pz
22 0.625101 1 C dyz 9 -0.583450 1 C pz
20 0.560693 1 C dxz 26 -0.534860 1 C dxz
42 -0.417250 2 C pz 93 0.412427 4 H py
Vector 131 Occ=0.000000D+00 E= 4.131074D+00
MO Center= -1.3D+00, 7.6D-01, -1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.384876 2 C s 12 1.193953 1 C py
119 1.102582 7 H s 10 -1.014016 1 C s
72 -1.016891 3 C s 54 -0.951980 2 C dxy
27 0.921795 1 C dyy 41 -0.837500 2 C py
56 -0.719529 2 C dyy 96 -0.707636 4 H py
Vector 132 Occ=0.000000D+00 E= 4.152789D+00
MO Center= -3.7D-01, -9.9D-02, -3.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.473947 2 C s 119 3.400385 7 H s
43 -3.207292 2 C s 10 -2.925644 1 C s
56 -2.886386 2 C dyy 14 2.816600 1 C s
35 -2.470918 2 C s 82 1.989941 3 C dxx
64 1.862668 3 C s 54 -1.844157 2 C dxy
Vector 133 Occ=0.000000D+00 E= 4.202092D+00
MO Center= 5.7D-01, -5.1D-01, 8.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.767204 3 C s 39 -3.438932 2 C s
72 -3.216051 3 C s 43 3.004440 2 C s
64 -1.973821 3 C s 70 1.853278 3 C py
10 -1.681550 1 C s 40 -1.611540 2 C px
35 1.579105 2 C s 56 1.561231 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.271596D+00
MO Center= -3.7D-01, 6.8D-01, -5.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.636892 3 C s 39 -3.160006 2 C s
41 2.376996 2 C py 14 2.028511 1 C s
72 -1.866708 3 C s 53 1.857246 2 C dxx
85 -1.574107 3 C dyy 54 -1.291745 2 C dxy
10 1.244831 1 C s 129 1.195431 8 H s
Vector 135 Occ=0.000000D+00 E= 4.443719D+00
MO Center= 2.8D-03, 5.3D-02, 1.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.666088 1 C s 39 3.209085 2 C s
139 2.764223 9 H s 43 -2.543852 2 C s
68 -2.313323 3 C s 119 -2.182727 7 H s
82 -2.095953 3 C dxx 129 1.798383 8 H s
54 1.340530 2 C dxy 64 -1.315183 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643304D+00
MO Center= 7.3D-01, -3.4D-01, 9.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.355697 1 C s 43 -3.775799 2 C s
129 -2.445590 8 H s 85 2.024923 3 C dyy
53 -2.009673 2 C dxx 44 1.928674 2 C px
68 1.927866 3 C s 35 -1.917116 2 C s
139 -1.875995 9 H s 6 1.716422 1 C s
Vector 137 Occ=0.000000D+00 E= 4.914025D+00
MO Center= 6.2D-02, 3.6D-01, -2.0D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.242952 1 C s 53 -2.171592 2 C dxx
10 -1.909914 1 C s 139 -1.911814 9 H s
24 1.739705 1 C dxx 7 1.665176 1 C px
36 1.531933 2 C px 82 1.426552 3 C dxx
64 1.413513 3 C s 29 1.377607 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.049863D+00
MO Center= -1.4D+00, 7.1D-01, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.412472 1 C pz 22 1.208568 1 C dyz
20 -0.928797 1 C dxz 99 -0.869571 5 H s
89 0.864683 4 H s 94 0.771115 4 H pz
104 0.667539 5 H pz 90 -0.543788 4 H s
100 0.544503 5 H s 55 0.468782 2 C dxz
Vector 139 Occ=0.000000D+00 E= 5.063812D+00
MO Center= 3.7D-01, -7.4D-01, 6.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.846165 2 C px 14 1.811999 1 C s
73 -1.243866 3 C px 66 1.189809 3 C py
130 -1.120597 8 H s 74 -1.014622 3 C py
140 0.944281 9 H s 77 -0.824393 3 C dxy
133 0.786706 8 H py 121 -0.778958 7 H s
Vector 140 Occ=0.000000D+00 E= 5.184498D+00
MO Center= 3.8D-01, -8.4D-02, 4.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.038528 2 C s 54 -2.770785 2 C dxy
37 -2.632694 2 C py 66 -2.386093 3 C py
72 -2.360455 3 C s 119 2.130857 7 H s
83 1.827905 3 C dxy 139 -1.594238 9 H s
39 -1.554241 2 C s 65 1.537500 3 C px
Vector 141 Occ=0.000000D+00 E= 5.224913D+00
MO Center= -3.7D-01, -3.8D-02, -3.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.621919 2 C dyy 119 -2.343766 7 H s
82 -2.083984 3 C dxx 54 2.059625 2 C dxy
35 1.635913 2 C s 72 1.632846 3 C s
43 -1.504305 2 C s 8 1.422929 1 C py
45 1.393847 2 C py 64 -1.383613 3 C s
Vector 142 Occ=0.000000D+00 E= 8.655436D+00
MO Center= 7.0D-01, -2.1D-01, 8.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.397921 2 C s 64 -5.379772 3 C s
39 -4.750132 2 C s 35 -4.429858 2 C s
68 -3.485693 3 C s 14 -2.770961 1 C s
72 -2.433882 3 C s 76 2.295453 3 C dxx
79 2.266238 3 C dyy 81 2.271872 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812805D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.167479 1 C s 6 6.663947 1 C s
21 -3.165400 1 C dyy 23 -3.174973 1 C dzz
18 -3.131256 1 C dxx 27 -2.503982 1 C dyy
24 -2.396208 1 C dxx 29 -2.401149 1 C dzz
43 -2.263957 2 C s 14 1.893075 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948670D+00
MO Center= 6.2D-01, -1.6D-01, 7.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.762318 2 C s 68 -5.899607 3 C s
35 4.404538 2 C s 64 -4.259665 3 C s
43 -3.772763 2 C s 72 3.786798 3 C s
50 -2.317523 2 C dyy 52 -2.307210 2 C dzz
47 -2.273521 2 C dxx 79 2.192551 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465910D+01
MO Center= 6.8D-01, -2.6D-01, 8.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.238533 2 C s 64 -5.102384 3 C s
39 -4.993467 2 C s 68 -4.776470 3 C s
35 -3.391487 2 C s 14 -3.335022 1 C s
60 3.342482 3 C s 31 2.807845 2 C s
72 -2.254451 3 C s 53 2.008358 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532620D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.683847 1 C s 6 5.672239 1 C s
2 -4.379487 1 C s 39 -3.629116 2 C s
27 -2.771568 1 C dyy 23 -2.689863 1 C dzz
21 -2.669973 1 C dyy 18 -2.628337 1 C dxx
24 -2.614400 1 C dxx 29 -2.581550 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561378D+01
MO Center= 5.9D-01, -1.3D-01, 7.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.810290 2 C s 68 -6.676169 3 C s
43 -5.519443 2 C s 72 4.905790 3 C s
35 4.168575 2 C s 64 -3.648857 3 C s
31 -3.352213 2 C s 60 3.011099 3 C s
53 -2.489211 2 C dxx 58 -2.265299 2 C dzz
center of mass
--------------
x = 0.05098402 y = -0.00360439 z = 0.01098825
moments of inertia (a.u.)
------------------
69.387412229505 59.941933090995 -18.569890783684
59.941933090995 165.005091420667 8.393460904929
-18.569890783684 8.393460904929 218.723410967688
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137476 -0.062274 -0.062274 -0.012928
1 0 1 0 0.094390 0.045787 0.045787 0.002816
1 0 0 1 -0.018501 -0.070724 -0.070724 0.122948
2 2 0 0 -14.574689 -58.054953 -58.054953 101.535217
2 1 1 0 0.016527 17.918792 17.918792 -35.821057
2 1 0 1 0.198830 -5.745631 -5.745631 11.690093
2 0 2 0 -14.233638 -28.949387 -28.949387 43.665135
2 0 1 1 -0.073640 2.553541 2.553541 -5.180722
2 0 0 2 -16.394995 -11.664425 -11.664425 6.933855
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219375 0.719635 -0.261821 0.000024 0.000037 -0.000136
2 C 0.593535 0.664443 0.050385 -0.000032 -0.000001 0.000351
3 C 1.988133 -1.410013 0.268233 0.000049 0.000005 -0.000283
4 H -2.749917 1.669706 -2.016832 0.000049 0.000030 0.000029
5 H -3.115993 1.771157 1.272885 -0.000064 -0.000026 0.000004
6 H -3.014115 -1.179955 -0.290325 -0.000010 -0.000021 0.000044
7 H 1.530518 2.489898 0.088077 0.000006 -0.000012 -0.000134
8 H 1.145170 -3.275571 0.240737 -0.000019 -0.000015 0.000069
9 H 4.017647 -1.316809 0.487626 -0.000003 0.000002 0.000056
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.07 |
----------------------------------------
| WALL | 0.01 | 0.07 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -117.95309457 -3.0D-06 0.00006 0.00002 0.00244 0.00698 20.5
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49795 0.00001
2 Stretch 1 4 1.09274 -0.00002
3 Stretch 1 5 1.09284 0.00002
4 Stretch 1 6 1.08975 0.00002
5 Stretch 2 3 1.32777 0.00001
6 Stretch 2 7 1.08599 -0.00001
7 Stretch 3 8 1.08341 0.00002
8 Stretch 3 9 1.08135 0.00000
9 Bend 1 2 3 125.31057 0.00001
10 Bend 1 2 7 116.00045 -0.00001
11 Bend 2 1 4 110.97821 -0.00004
12 Bend 2 1 5 111.06303 0.00005
13 Bend 2 1 6 111.53279 -0.00001
14 Bend 2 3 8 121.55655 -0.00000
15 Bend 2 3 9 121.57587 -0.00000
16 Bend 3 2 7 118.68835 -0.00000
17 Bend 4 1 5 106.60531 -0.00001
18 Bend 4 1 6 108.26911 0.00003
19 Bend 5 1 6 108.20425 -0.00003
20 Bend 8 3 9 116.86728 0.00000
21 Torsion 1 2 3 8 -0.26390 -0.00006
22 Torsion 1 2 3 9 179.94228 0.00000
23 Torsion 3 2 1 4 -120.79035 0.00002
24 Torsion 3 2 1 5 120.80823 0.00002
25 Torsion 3 2 1 6 0.02104 0.00002
26 Torsion 4 1 2 7 58.91632 -0.00003
27 Torsion 5 1 2 7 -59.48510 -0.00003
28 Torsion 6 1 2 7 179.72771 -0.00002
29 Torsion 7 2 3 8 -179.96337 -0.00001
30 Torsion 7 2 3 9 0.24281 0.00005
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Time after variat. SCF: 20.7
Time prior to 1st pass: 20.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530948350 -1.89D+02 1.07D-05 9.86D-07 20.9
d= 0,ls=0.0,diis 2 -117.9530950053 -1.70D-07 1.29D-06 7.53D-09 21.2
Total DFT energy = -117.953095005291
One electron energy = -297.145272502811
Coulomb energy = 126.835757489297
Exchange-Corr. energy = -18.508528381707
Nuclear repulsion energy = 70.864948389929
Numeric. integr. density = 23.999995067010
Total iterative time = 0.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017927D+01
MO Center= 3.1D-01, 3.5D-01, 2.6D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564833 2 C s 31 0.452872 2 C s
39 0.068690 2 C s 43 -0.057938 2 C s
72 0.035956 3 C s 35 0.029853 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016973D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452962 1 C s
10 0.059295 1 C s 6 0.035734 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016315D+01
MO Center= 1.1D+00, -7.5D-01, 1.4D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564851 3 C s 60 0.452961 3 C s
68 0.057688 3 C s 64 0.036863 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911325D-01
MO Center= 7.9D-02, 6.2D-02, 9.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343847 2 C s 64 0.256258 3 C s
6 0.252788 1 C s 39 0.139943 2 C s
31 -0.128674 2 C s 68 0.098092 3 C s
60 -0.096637 3 C s 2 -0.093502 1 C s
30 -0.086655 2 C s 10 0.079654 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898989D-01
MO Center= -2.6D-01, 1.2D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341899 1 C s 64 -0.307093 3 C s
10 0.148709 1 C s 2 -0.126097 1 C s
68 -0.118472 3 C s 36 -0.112059 2 C px
60 0.110478 3 C s 1 -0.084130 1 C s
89 0.082910 4 H s 99 0.082893 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579144D-01
MO Center= 3.8D-01, -8.1D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300895 2 C s 64 -0.232521 3 C s
119 0.140335 7 H s 39 0.132512 2 C s
6 -0.129941 1 C s 129 -0.116696 8 H s
66 0.115137 3 C py 118 0.114515 7 H s
68 -0.110289 3 C s 31 -0.101671 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717761D-01
MO Center= 4.5D-01, -6.8D-02, 5.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204346 3 C px 139 0.171829 9 H s
37 0.159083 2 C py 61 0.150994 3 C px
8 0.126857 1 C py 138 0.125207 9 H s
119 0.121910 7 H s 33 0.117627 2 C py
69 0.097585 3 C px 7 -0.091920 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268074D-01
MO Center= 2.2D-02, -3.9D-01, 1.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225989 3 C py 129 -0.182055 8 H s
36 0.175835 2 C px 62 0.166182 3 C py
7 -0.160300 1 C px 109 0.132816 6 H s
128 -0.125236 8 H s 32 0.123330 2 C px
37 -0.121097 2 C py 70 0.117746 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170783D-01
MO Center= -1.2D+00, 5.7D-01, -1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276388 1 C pz 5 0.197051 1 C pz
89 -0.195601 4 H s 99 0.195836 5 H s
13 0.165911 1 C pz 88 -0.137436 4 H s
98 0.137527 5 H s 38 0.107121 2 C pz
90 -0.089321 4 H s 100 0.089345 5 H s
Vector 10 Occ=2.000000D+00 E=-3.769931D-01
MO Center= -5.5D-01, 1.1D-01, -6.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.227078 1 C py 109 -0.181595 6 H s
4 0.163701 1 C py 65 -0.152730 3 C px
12 0.150365 1 C py 37 -0.133094 2 C py
108 -0.124738 6 H s 89 0.122932 4 H s
99 0.122618 5 H s 139 -0.117119 9 H s
Vector 11 Occ=2.000000D+00 E=-3.501793D-01
MO Center= 3.5D-01, -6.0D-02, 4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178056 1 C px 119 -0.176231 7 H s
36 -0.170703 2 C px 129 -0.146118 8 H s
139 0.138437 9 H s 118 -0.130340 7 H s
37 -0.127203 2 C py 3 0.123186 1 C px
65 0.123180 3 C px 32 -0.117122 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631312D-01
MO Center= 5.3D-01, -1.7D-01, 6.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274684 3 C pz 38 0.252817 2 C pz
71 0.236006 3 C pz 42 0.210029 2 C pz
63 0.183461 3 C pz 34 0.167425 2 C pz
89 0.094916 4 H s 99 -0.095006 5 H s
100 -0.079071 5 H s 9 -0.078553 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.691412D-03
MO Center= -6.1D-01, 5.3D-01, -8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.170908 1 C s 43 -3.723522 2 C s
72 2.464252 3 C s 44 1.838180 2 C px
121 -1.659298 7 H s 45 1.298773 2 C py
91 -1.032244 4 H s 101 -1.032089 5 H s
131 -1.031668 8 H s 111 -0.979750 6 H s
Vector 14 Occ=0.000000D+00 E= 8.947639D-04
MO Center= 5.7D-01, -3.2D-01, 8.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.861308 2 C pz 75 -0.812260 3 C pz
101 -0.471182 5 H s 91 0.457460 4 H s
42 0.427157 2 C pz 71 -0.357193 3 C pz
38 0.276361 2 C pz 67 -0.225254 3 C pz
34 0.184980 2 C pz 63 -0.152429 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.556948D-02
MO Center= 4.8D-01, 3.1D-01, 4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.071661 1 C s 121 2.226315 7 H s
43 -1.878660 2 C s 141 1.806842 9 H s
111 -1.646785 6 H s 72 -1.593540 3 C s
45 -0.831315 2 C py 73 -0.644852 3 C px
101 -0.641807 5 H s 91 -0.635879 4 H s
Vector 16 Occ=0.000000D+00 E= 1.733378D-02
MO Center= 4.9D-01, -1.1D+00, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.090372 3 C s 43 -4.400692 2 C s
131 -2.548587 8 H s 141 -1.147306 9 H s
91 1.020592 4 H s 101 1.014799 5 H s
121 0.982498 7 H s 73 -0.544987 3 C px
45 0.531075 2 C py 15 0.481054 1 C px
Vector 17 Occ=0.000000D+00 E= 3.505546D-02
MO Center= -1.3D+00, 1.5D+00, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.457983 4 H s 101 -3.466266 5 H s
17 1.595376 1 C pz 46 -0.495189 2 C pz
15 -0.179345 1 C px 71 0.153093 3 C pz
89 -0.093648 4 H s 99 0.093874 5 H s
9 0.083340 1 C pz 5 0.073450 1 C pz
Vector 18 Occ=0.000000D+00 E= 4.483017D-02
MO Center= 7.3D-01, -7.9D-02, 8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.685514 9 H s 121 5.357917 7 H s
131 4.312365 8 H s 73 3.810998 3 C px
45 -3.157934 2 C py 44 -2.835093 2 C px
74 2.241966 3 C py 43 -2.086670 2 C s
91 -1.527224 4 H s 101 -1.506543 5 H s
Vector 19 Occ=0.000000D+00 E= 5.575421D-02
MO Center= -9.3D-01, -1.1D+00, -6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.618043 6 H s 131 -4.111971 8 H s
72 -4.060876 3 C s 43 3.539201 2 C s
141 2.200688 9 H s 16 2.127787 1 C py
91 -2.123738 4 H s 101 -2.111152 5 H s
74 -1.860801 3 C py 45 -1.799319 2 C py
Vector 20 Occ=0.000000D+00 E= 7.865558D-02
MO Center= -4.3D-01, 1.4D-01, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.329048 2 C s 72 -11.553959 3 C s
14 -7.717894 1 C s 45 -5.120252 2 C py
121 4.543090 7 H s 15 -3.300213 1 C px
16 3.150970 1 C py 73 2.750267 3 C px
44 -2.472529 2 C px 111 2.102811 6 H s
Vector 21 Occ=0.000000D+00 E= 8.756115D-02
MO Center= 6.0D-01, -4.6D-01, 7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.671656 5 H s 91 1.660458 4 H s
75 1.107684 3 C pz 17 0.629940 1 C pz
71 -0.500260 3 C pz 100 -0.257521 5 H s
90 0.250367 4 H s 73 -0.158779 3 C px
67 -0.154149 3 C pz 46 0.129581 2 C pz
Vector 22 Occ=0.000000D+00 E= 9.305508D-02
MO Center= -7.8D-01, -1.4D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.843956 1 C pz 46 -2.499077 2 C pz
91 2.062247 4 H s 101 -2.049371 5 H s
90 1.194880 4 H s 100 -1.185500 5 H s
75 0.654552 3 C pz 15 -0.474444 1 C px
13 0.230228 1 C pz 42 0.209924 2 C pz
Vector 23 Occ=0.000000D+00 E= 9.834077D-02
MO Center= -3.7D-01, 1.1D+00, -6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.267675 2 C s 14 -18.040693 1 C s
72 -11.964690 3 C s 45 -6.007031 2 C py
73 5.934036 3 C px 44 -5.684883 2 C px
121 5.376790 7 H s 15 -5.285694 1 C px
141 -4.776326 9 H s 131 3.741660 8 H s
Vector 24 Occ=0.000000D+00 E= 1.114628D-01
MO Center= 6.2D-01, -1.5D-01, 7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.565812 2 C s 14 -11.808568 1 C s
44 -5.709071 2 C px 72 -5.071123 3 C s
73 4.611013 3 C px 74 -2.650077 3 C py
111 2.400387 6 H s 121 2.389815 7 H s
45 -2.100100 2 C py 141 -2.025249 9 H s
Vector 25 Occ=0.000000D+00 E= 1.217940D-01
MO Center= -8.6D-01, 5.4D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.373031 1 C s 72 4.394365 3 C s
43 -3.830808 2 C s 111 -3.572784 6 H s
44 3.458458 2 C px 45 2.716306 2 C py
91 -2.576893 4 H s 101 -2.573422 5 H s
141 -2.264148 9 H s 121 -2.190202 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377632D-01
MO Center= 3.0D-01, 1.1D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.971665 1 C s 72 -14.754694 3 C s
44 11.794462 2 C px 15 6.706164 1 C px
74 -6.043037 3 C py 121 -5.214827 7 H s
91 2.574744 4 H s 101 2.547708 5 H s
16 -2.520947 1 C py 131 -2.178907 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383171D-01
MO Center= 2.0D-01, -2.8D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.776276 1 C s 43 -7.049688 2 C s
72 -6.641664 3 C s 44 6.232140 2 C px
74 -4.979695 3 C py 131 -4.822274 8 H s
111 -3.635873 6 H s 121 3.096494 7 H s
15 2.899854 1 C px 141 2.255522 9 H s
Vector 28 Occ=0.000000D+00 E= 1.454788D-01
MO Center= -1.7D-01, 1.4D-01, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.578527 4 H s 101 -4.555962 5 H s
17 2.840148 1 C pz 46 2.234937 2 C pz
75 -2.051635 3 C pz 42 -0.559782 2 C pz
72 0.461993 3 C s 71 0.354554 3 C pz
100 -0.310885 5 H s 90 0.301552 4 H s
Vector 29 Occ=0.000000D+00 E= 1.458589D-01
MO Center= 9.0D-01, -1.6D+00, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.171914 3 C s 43 -7.155639 2 C s
131 -6.778274 8 H s 111 4.216723 6 H s
68 -3.296755 3 C s 44 3.055620 2 C px
141 -2.667926 9 H s 74 -2.535949 3 C py
15 2.208837 1 C px 16 1.537246 1 C py
Vector 30 Occ=0.000000D+00 E= 1.598341D-01
MO Center= 7.4D-01, 3.1D-01, 7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.044914 2 C py 72 11.098173 3 C s
73 -9.798127 3 C px 121 -9.620498 7 H s
14 -9.464771 1 C s 141 9.100822 9 H s
131 -5.930626 8 H s 43 4.341312 2 C s
15 -3.432452 1 C px 16 -3.004388 1 C py
Vector 31 Occ=0.000000D+00 E= 1.669940D-01
MO Center= -4.8D-01, 3.0D-02, -5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.577097 3 C s 43 -38.516868 2 C s
45 17.430028 2 C py 44 -16.597215 2 C px
74 14.696824 3 C py 14 -12.954495 1 C s
111 -10.978618 6 H s 16 -8.488022 1 C py
131 7.685545 8 H s 15 -4.885308 1 C px
Vector 32 Occ=0.000000D+00 E= 1.876828D-01
MO Center= -1.2D+00, 1.0D+00, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.748537 4 H s 101 -2.730362 5 H s
90 -2.347571 4 H s 100 2.334140 5 H s
13 -1.901196 1 C pz 17 1.265802 1 C pz
46 -1.167253 2 C pz 75 0.919497 3 C pz
42 0.562852 2 C pz 89 -0.426042 4 H s
Vector 33 Occ=0.000000D+00 E= 1.963688D-01
MO Center= 1.7D-01, -2.8D-01, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.869672 3 C s 43 -17.577140 2 C s
14 -7.069641 1 C s 73 -6.777134 3 C px
44 -5.799892 2 C px 45 4.908972 2 C py
141 4.277040 9 H s 131 -3.205170 8 H s
74 2.905596 3 C py 110 -2.459671 6 H s
Vector 34 Occ=0.000000D+00 E= 2.082944D-01
MO Center= 1.5D-01, -2.6D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.944873 1 C s 43 -26.786660 2 C s
44 16.762012 2 C px 15 10.271544 1 C px
74 -5.501014 3 C py 131 -4.068703 8 H s
68 3.871004 3 C s 72 -3.854610 3 C s
130 -3.526326 8 H s 45 -1.965890 2 C py
Vector 35 Occ=0.000000D+00 E= 2.246859D-01
MO Center= 3.3D-01, 4.2D-03, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.740369 2 C s 72 -58.691643 3 C s
45 -20.926132 2 C py 14 -19.435593 1 C s
74 -11.090537 3 C py 73 6.667522 3 C px
121 6.598180 7 H s 16 6.130871 1 C py
39 -4.441710 2 C s 15 -4.214845 1 C px
Vector 36 Occ=0.000000D+00 E= 2.614258D-01
MO Center= -3.1D-02, 2.5D-01, -9.8D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.421605 1 C s 44 15.314400 2 C px
72 -11.403710 3 C s 74 -7.010797 3 C py
121 -6.790838 7 H s 15 6.394321 1 C px
73 -6.352969 3 C px 131 -5.835498 8 H s
141 5.860303 9 H s 39 4.886490 2 C s
Vector 37 Occ=0.000000D+00 E= 2.913085D-01
MO Center= -1.2D+00, 2.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.338610 1 C s 72 -22.759777 3 C s
45 -8.809187 2 C py 10 7.750510 1 C s
73 6.954096 3 C px 90 -5.310126 4 H s
100 -5.308117 5 H s 39 -5.143443 2 C s
44 4.731474 2 C px 110 -4.421730 6 H s
Vector 38 Occ=0.000000D+00 E= 3.504137D-01
MO Center= 3.4D-01, -1.8D-01, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.369263 2 C s 14 -19.192325 1 C s
72 -16.723343 3 C s 45 -13.795249 2 C py
73 13.315187 3 C px 44 -12.165610 2 C px
121 8.897584 7 H s 141 -7.264694 9 H s
131 6.952810 8 H s 10 -5.602310 1 C s
Vector 39 Occ=0.000000D+00 E= 3.767235D-01
MO Center= 2.8D-01, -2.7D-01, 4.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.050118 3 C s 68 8.638134 3 C s
39 -7.407459 2 C s 14 5.896993 1 C s
44 5.209279 2 C px 74 -4.397386 3 C py
43 4.290527 2 C s 41 3.893086 2 C py
70 3.901669 3 C py 45 -2.976935 2 C py
Vector 40 Occ=0.000000D+00 E= 4.060247D-01
MO Center= 2.9D-01, -1.7D-01, 4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.371545 2 C s 68 -6.600978 3 C s
14 -5.984217 1 C s 72 -5.476621 3 C s
45 -4.059479 2 C py 44 -2.692468 2 C px
15 -2.482323 1 C px 121 2.243894 7 H s
64 2.221661 3 C s 39 -1.953243 2 C s
Vector 41 Occ=0.000000D+00 E= 4.348373D-01
MO Center= -1.3D+00, 1.1D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.803138 1 C pz 100 -2.087990 5 H s
90 2.044662 4 H s 91 1.461390 4 H s
101 -1.454779 5 H s 99 1.153202 5 H s
89 -1.140508 4 H s 13 -1.024598 1 C pz
46 -0.729842 2 C pz 42 0.507075 2 C pz
Vector 42 Occ=0.000000D+00 E= 4.382853D-01
MO Center= -8.4D-02, 1.6D-01, -6.9D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.996406 2 C s 14 -12.763771 1 C s
72 -8.688499 3 C s 10 -5.911078 1 C s
39 -4.995543 2 C s 74 -4.332459 3 C py
141 3.561399 9 H s 131 -3.432197 8 H s
130 -2.890363 8 H s 73 -2.605698 3 C px
Vector 43 Occ=0.000000D+00 E= 4.589719D-01
MO Center= 8.2D-01, 2.5D-01, 8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.334663 1 C s 39 -6.625826 2 C s
121 -3.577303 7 H s 120 -3.475218 7 H s
72 3.072937 3 C s 44 3.045438 2 C px
10 2.782426 1 C s 45 2.743334 2 C py
43 2.373287 2 C s 140 -2.072003 9 H s
Vector 44 Occ=0.000000D+00 E= 4.769023D-01
MO Center= -8.8D-01, 2.3D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.488709 3 C s 43 10.009644 2 C s
45 -6.966096 2 C py 16 5.260455 1 C py
111 5.011901 6 H s 68 -4.787782 3 C s
74 -4.517997 3 C py 44 4.307129 2 C px
131 -4.118877 8 H s 10 -3.816286 1 C s
Vector 45 Occ=0.000000D+00 E= 5.052523D-01
MO Center= -5.8D-01, 3.5D-01, -6.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.954069 1 C pz 100 -1.173346 5 H s
90 1.124872 4 H s 17 -1.059924 1 C pz
91 -0.974506 4 H s 101 0.963450 5 H s
42 -0.946198 2 C pz 46 0.896649 2 C pz
55 0.590754 2 C dxz 28 0.577678 1 C dyz
Vector 46 Occ=0.000000D+00 E= 5.098650D-01
MO Center= 2.4D-01, -1.2D-01, 2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.690352 1 C s 43 -13.358314 2 C s
72 11.064981 3 C s 39 -5.569345 2 C s
14 5.344567 1 C s 6 -4.302232 1 C s
130 -2.840478 8 H s 27 -2.361191 1 C dyy
120 2.349963 7 H s 29 -2.234220 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.282474D-01
MO Center= 5.6D-01, -1.6D-01, 6.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.962097 1 C pz 17 -0.729459 1 C pz
101 0.667570 5 H s 91 -0.658308 4 H s
46 0.598107 2 C pz 84 -0.592200 3 C dxz
90 0.572578 4 H s 100 -0.551258 5 H s
42 -0.478264 2 C pz 55 -0.351488 2 C dxz
Vector 48 Occ=0.000000D+00 E= 5.389130D-01
MO Center= 2.4D-01, -5.9D-01, 4.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.015916 3 C s 68 -11.376443 3 C s
39 9.033740 2 C s 43 -8.107127 2 C s
10 -4.673438 1 C s 64 3.598525 3 C s
44 -3.498148 2 C px 35 -3.043544 2 C s
14 -2.997876 1 C s 121 2.661076 7 H s
Vector 49 Occ=0.000000D+00 E= 5.530151D-01
MO Center= 6.6D-01, -1.6D-02, 7.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.954426 2 C s 72 -12.679070 3 C s
10 7.000628 1 C s 68 -6.367173 3 C s
14 -4.074502 1 C s 39 -3.659658 2 C s
45 -3.673793 2 C py 140 3.668428 9 H s
74 -2.714087 3 C py 6 -2.326506 1 C s
Vector 50 Occ=0.000000D+00 E= 5.599709D-01
MO Center= 1.5D-02, -1.9D-01, -2.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.271780 1 C pz 91 -1.993215 4 H s
101 1.899147 5 H s 90 1.830170 4 H s
100 -1.660414 5 H s 71 1.327151 3 C pz
17 -0.969734 1 C pz 67 -0.675026 3 C pz
75 -0.654227 3 C pz 28 0.624928 1 C dyz
Vector 51 Occ=0.000000D+00 E= 5.627856D-01
MO Center= -7.3D-01, 6.5D-01, -6.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.027249 1 C s 44 8.182492 2 C px
72 -7.904228 3 C s 10 5.700827 1 C s
39 4.365764 2 C s 68 4.199899 3 C s
15 4.098853 1 C px 43 -4.116070 2 C s
74 -3.381738 3 C py 100 -2.647229 5 H s
Vector 52 Occ=0.000000D+00 E= 5.866926D-01
MO Center= -5.6D-01, -5.8D-01, -3.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.886943 2 C s 72 -15.317264 3 C s
10 -10.594984 1 C s 45 -5.701329 2 C py
14 -5.517597 1 C s 68 4.875659 3 C s
110 4.511971 6 H s 39 -3.488396 2 C s
6 2.915864 1 C s 131 2.463576 8 H s
Vector 53 Occ=0.000000D+00 E= 6.004593D-01
MO Center= -3.8D-02, 1.9D-01, -8.0D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.157126 4 H s 101 2.163740 5 H s
13 2.110236 1 C pz 71 -1.369977 3 C pz
42 1.340061 2 C pz 46 -1.212445 2 C pz
17 -1.193047 1 C pz 90 1.115204 4 H s
75 1.097574 3 C pz 100 -1.085314 5 H s
Vector 54 Occ=0.000000D+00 E= 6.079956D-01
MO Center= -2.4D-01, 1.7D-01, -3.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.401521 2 C s 72 -20.150689 3 C s
39 -15.811372 2 C s 10 10.737668 1 C s
45 -6.307083 2 C py 68 4.057527 3 C s
35 3.913917 2 C s 14 -3.851220 1 C s
11 3.435205 1 C px 15 -3.396330 1 C px
Vector 55 Occ=0.000000D+00 E= 6.409771D-01
MO Center= 4.6D-01, 6.7D-02, 5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.841581 1 C pz 90 1.099864 4 H s
100 -1.097089 5 H s 42 -1.082126 2 C pz
46 0.568429 2 C pz 89 0.451693 4 H s
99 -0.453345 5 H s 71 0.442758 3 C pz
147 0.438913 9 H pz 75 -0.424156 3 C pz
Vector 56 Occ=0.000000D+00 E= 6.756571D-01
MO Center= 5.0D-01, -9.8D-02, 6.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.284869 2 C pz 13 1.270819 1 C pz
28 0.692524 1 C dyz 46 0.646670 2 C pz
89 0.588425 4 H s 99 -0.580544 5 H s
127 0.529534 7 H pz 57 0.474640 2 C dyz
38 0.433352 2 C pz 137 0.409329 8 H pz
Vector 57 Occ=0.000000D+00 E= 6.879590D-01
MO Center= 8.2D-01, -2.5D-01, 9.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.745680 1 C s 43 -16.467336 2 C s
44 11.249219 2 C px 73 -9.090124 3 C px
45 8.831702 2 C py 72 8.265256 3 C s
120 -6.476032 7 H s 121 -5.939000 7 H s
130 -5.807797 8 H s 131 -4.566892 8 H s
Vector 58 Occ=0.000000D+00 E= 7.046496D-01
MO Center= -8.6D-01, 2.5D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.044729 1 C s 10 -10.110533 1 C s
72 -8.701476 3 C s 43 -7.802542 2 C s
44 5.118326 2 C px 15 4.577261 1 C px
40 -4.577707 2 C px 11 -4.035905 1 C px
45 -4.053992 2 C py 73 3.730768 3 C px
Vector 59 Occ=0.000000D+00 E= 7.248252D-01
MO Center= 7.2D-01, -2.0D-01, 8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.785663 3 C s 43 22.723845 2 C s
39 -15.731950 2 C s 68 15.588537 3 C s
45 -7.637045 2 C py 74 -6.874889 3 C py
41 6.777498 2 C py 70 6.624862 3 C py
44 5.866723 2 C px 40 -5.298311 2 C px
Vector 60 Occ=0.000000D+00 E= 7.810108D-01
MO Center= -2.0D-01, 3.7D-01, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.529259 1 C s 72 -4.488188 3 C s
41 3.878304 2 C py 43 -3.601534 2 C s
45 -2.972535 2 C py 68 2.852877 3 C s
119 -2.299059 7 H s 12 -2.133551 1 C py
39 2.121901 2 C s 44 1.902606 2 C px
Vector 61 Occ=0.000000D+00 E= 8.008569D-01
MO Center= 2.9D-01, -2.5D-01, 4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.558202 2 C s 10 -5.064559 1 C s
69 4.196225 3 C px 72 4.185502 3 C s
40 -3.845118 2 C px 43 -3.831718 2 C s
68 -3.805350 3 C s 41 -3.580468 2 C py
73 -2.876658 3 C px 45 2.416699 2 C py
Vector 62 Occ=0.000000D+00 E= 8.576856D-01
MO Center= -1.4D+00, 3.8D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.696958 6 H pz 96 0.678874 4 H py
106 -0.655815 5 H py 42 0.391212 2 C pz
86 -0.374157 3 C dyz 107 0.354622 5 H pz
97 0.334839 4 H pz 84 0.324709 3 C dxz
71 -0.221359 3 C pz 127 -0.158456 7 H pz
Vector 63 Occ=0.000000D+00 E= 9.142456D-01
MO Center= 1.0D+00, -9.6D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.141538 1 C s 69 3.766802 3 C px
40 -3.691632 2 C px 43 -3.417952 2 C s
44 2.914276 2 C px 70 2.234928 3 C py
39 1.942377 2 C s 72 -1.907541 3 C s
139 -1.829283 9 H s 11 -1.541505 1 C px
Vector 64 Occ=0.000000D+00 E= 9.324228D-01
MO Center= 1.2D-01, 1.1D-01, 1.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.191150 2 C pz 71 -1.127495 3 C pz
86 -0.909652 3 C dyz 147 0.834534 9 H pz
57 -0.622819 2 C dyz 17 0.547921 1 C pz
13 -0.542137 1 C pz 95 0.539922 4 H px
55 -0.524521 2 C dxz 99 0.495617 5 H s
Vector 65 Occ=0.000000D+00 E= 9.412074D-01
MO Center= 3.0D-01, -4.4D-02, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.900498 1 C s 72 6.304294 3 C s
40 5.822877 2 C px 39 -5.637740 2 C s
11 3.217634 1 C px 45 3.185214 2 C py
14 -1.916369 1 C s 120 -1.866313 7 H s
69 -1.618584 3 C px 43 -1.509029 2 C s
Vector 66 Occ=0.000000D+00 E= 1.006384D+00
MO Center= 2.8D-01, -3.5D-01, 4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.393918 1 C dyz 89 0.965725 4 H s
99 -0.967416 5 H s 137 -0.915774 8 H pz
71 0.888075 3 C pz 13 0.798984 1 C pz
86 -0.775058 3 C dyz 26 -0.763468 1 C dxz
147 -0.717748 9 H pz 57 0.638717 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.013088D+00
MO Center= 4.3D-01, 1.6D-01, 4.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.699658 2 C pz 71 -1.218175 3 C pz
127 -1.197844 7 H pz 137 0.842516 8 H pz
13 -0.789846 1 C pz 84 0.624174 3 C dxz
26 -0.604070 1 C dxz 28 0.469351 1 C dyz
90 -0.425262 4 H s 57 0.422029 2 C dyz
Vector 68 Occ=0.000000D+00 E= 1.054974D+00
MO Center= -4.9D-02, -5.7D-03, -2.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.994319 2 C s 10 -8.058076 1 C s
41 -4.504780 2 C py 35 -3.735778 2 C s
43 -2.811425 2 C s 6 2.707267 1 C s
68 -2.623082 3 C s 58 -2.388123 2 C dzz
72 2.330423 3 C s 27 2.216339 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.096245D+00
MO Center= -7.7D-01, 3.5D-02, -8.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.240432 2 C s 72 -6.455873 3 C s
14 -4.459614 1 C s 39 -3.859985 2 C s
45 -3.867508 2 C py 12 -3.563920 1 C py
16 2.478786 1 C py 68 -2.432557 3 C s
41 2.332875 2 C py 111 2.299039 6 H s
Vector 70 Occ=0.000000D+00 E= 1.106851D+00
MO Center= -2.2D-01, -1.6D-01, -1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.587639 1 C pz 89 1.762599 4 H s
99 -1.756420 5 H s 28 1.556901 1 C dyz
86 1.497348 3 C dyz 84 -1.380360 3 C dxz
42 -1.370336 2 C pz 17 -1.071216 1 C pz
26 -0.914894 1 C dxz 91 -0.685029 4 H s
Vector 71 Occ=0.000000D+00 E= 1.135429D+00
MO Center= 2.5D-02, -2.3D-01, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.297453 1 C s 43 -5.636707 2 C s
68 4.247863 3 C s 40 -3.802742 2 C px
70 3.666047 3 C py 44 2.805866 2 C px
41 2.711371 2 C py 35 -2.353251 2 C s
12 -2.121413 1 C py 10 -2.085875 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161862D+00
MO Center= -3.4D-01, -6.9D-02, -3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.830686 1 C pz 84 1.472416 3 C dxz
26 1.254210 1 C dxz 55 1.017162 2 C dxz
90 0.915940 4 H s 100 -0.917610 5 H s
42 -0.897545 2 C pz 147 -0.778543 9 H pz
117 -0.760444 6 H pz 91 -0.709102 4 H s
Vector 73 Occ=0.000000D+00 E= 1.174409D+00
MO Center= -8.8D-01, 2.3D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.187719 2 C s 72 -5.384819 3 C s
10 -4.876933 1 C s 11 -3.962592 1 C px
35 2.836530 2 C s 56 2.462097 2 C dyy
64 -2.349003 3 C s 14 -2.280473 1 C s
41 -2.133905 2 C py 53 1.825300 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.194802D+00
MO Center= -2.8D-01, 1.2D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.562128 1 C s 68 4.303486 3 C s
12 -2.800146 1 C py 39 -2.779520 2 C s
64 -2.194826 3 C s 45 2.167331 2 C py
82 -1.991003 3 C dxx 120 -1.864758 7 H s
72 1.766965 3 C s 14 1.727185 1 C s
Vector 75 Occ=0.000000D+00 E= 1.245144D+00
MO Center= -3.0D-01, 1.0D-01, -3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.035586 3 C dyz 13 -1.764524 1 C pz
55 -1.476555 2 C dxz 57 1.423526 2 C dyz
26 1.384856 1 C dxz 99 0.925503 5 H s
117 0.885512 6 H pz 89 -0.852743 4 H s
71 0.630255 3 C pz 84 -0.581488 3 C dxz
Vector 76 Occ=0.000000D+00 E= 1.248840D+00
MO Center= 3.3D-01, 2.7D-02, 3.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.832096 3 C s 64 -4.318485 3 C s
39 -4.066068 2 C s 69 -3.220456 3 C px
85 -2.932585 3 C dyy 87 -2.799622 3 C dzz
82 -2.737839 3 C dxx 41 2.666965 2 C py
10 -2.442521 1 C s 29 2.053175 1 C dzz
Vector 77 Occ=0.000000D+00 E= 1.297904D+00
MO Center= 3.3D-01, -1.1D-01, 4.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.958842 3 C s 72 -7.451939 3 C s
10 -6.312977 1 C s 43 5.943086 2 C s
39 -5.214777 2 C s 40 -3.443518 2 C px
11 -3.355645 1 C px 70 3.169985 3 C py
41 2.531324 2 C py 35 2.248848 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302271D+00
MO Center= -3.7D-01, 7.7D-01, -6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.214764 1 C s 40 7.387594 2 C px
72 6.858163 3 C s 68 -6.516987 3 C s
43 -4.780263 2 C s 70 -2.217361 3 C py
11 2.202153 1 C px 41 -2.194370 2 C py
44 -2.006739 2 C px 45 1.900515 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386613D+00
MO Center= -8.1D-03, 3.5D-02, 1.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.373817 2 C s 43 -17.894720 2 C s
72 13.927653 3 C s 68 -8.523861 3 C s
41 -4.476246 2 C py 35 -4.145053 2 C s
58 -3.703172 2 C dzz 45 3.355873 2 C py
56 -3.023328 2 C dyy 74 2.988472 3 C py
Vector 80 Occ=0.000000D+00 E= 1.391159D+00
MO Center= -5.1D-01, 4.8D-01, -6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.539480 1 C pz 57 1.933347 2 C dyz
100 -1.756362 5 H s 90 1.742637 4 H s
84 -1.620305 3 C dxz 99 -1.544203 5 H s
89 1.523675 4 H s 9 1.358785 1 C pz
97 1.039794 4 H pz 55 0.989708 2 C dxz
Vector 81 Occ=0.000000D+00 E= 1.412178D+00
MO Center= -4.4D-01, 1.7D-01, -5.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.723663 3 C s 43 -4.728803 2 C s
10 -3.185376 1 C s 109 -2.923801 6 H s
44 -2.871353 2 C px 27 2.741566 1 C dyy
6 2.359549 1 C s 74 2.364248 3 C py
12 -2.305906 1 C py 24 2.118041 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.426795D+00
MO Center= 3.7D-01, 1.0D-01, 4.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.405923 3 C s 72 -4.649486 3 C s
43 4.196008 2 C s 70 3.872594 3 C py
41 3.659377 2 C py 10 -2.578573 1 C s
83 -2.473957 3 C dxy 39 -2.295443 2 C s
129 2.185148 8 H s 40 -1.940081 2 C px
Vector 83 Occ=0.000000D+00 E= 1.442124D+00
MO Center= -8.4D-01, 9.2D-02, -8.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.396842 1 C dyz 89 2.470585 4 H s
99 -2.376606 5 H s 57 -2.284837 2 C dyz
13 1.952727 1 C pz 55 1.536019 2 C dxz
86 -1.399255 3 C dyz 9 1.136628 1 C pz
26 1.104047 1 C dxz 117 1.097494 6 H pz
Vector 84 Occ=0.000000D+00 E= 1.450643D+00
MO Center= -3.9D-01, -2.8D-01, -4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.555186 1 C s 39 -7.170236 2 C s
72 -5.201336 3 C s 43 4.817335 2 C s
29 -4.733294 1 C dzz 6 -4.221856 1 C s
68 3.702365 3 C s 24 -3.518923 1 C dxx
44 2.441820 2 C px 99 2.315075 5 H s
Vector 85 Occ=0.000000D+00 E= 1.478518D+00
MO Center= 5.4D-01, -4.1D-01, 7.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.652440 3 C s 10 9.084008 1 C s
72 -7.279241 3 C s 39 -6.429613 2 C s
85 -4.790032 3 C dyy 64 -4.169346 3 C s
35 3.650047 2 C s 6 -3.553866 1 C s
27 -3.090536 1 C dyy 82 -3.004633 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511838D+00
MO Center= 6.0D-01, -1.1D+00, 1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.152320 1 C s 68 7.294127 3 C s
43 -6.449783 2 C s 44 5.977611 2 C px
130 -3.875932 8 H s 10 3.535363 1 C s
39 -3.528198 2 C s 73 -3.244446 3 C px
45 3.040432 2 C py 121 -2.871299 7 H s
Vector 87 Occ=0.000000D+00 E= 1.523889D+00
MO Center= -3.2D-01, 3.0D-01, -4.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.217271 1 C dxz 55 2.751256 2 C dxz
89 -2.602702 4 H s 99 2.576787 5 H s
13 -1.826471 1 C pz 84 -1.528371 3 C dxz
28 -1.414570 1 C dyz 9 -1.339988 1 C pz
86 -1.254783 3 C dyz 97 -1.254298 4 H pz
Vector 88 Occ=0.000000D+00 E= 1.529843D+00
MO Center= 9.4D-01, 2.9D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.321045 2 C s 39 10.225905 2 C s
14 7.677216 1 C s 72 6.251462 3 C s
45 5.570173 2 C py 73 -5.073736 3 C px
44 4.646814 2 C px 120 -4.548279 7 H s
121 -3.096258 7 H s 140 2.935697 9 H s
Vector 89 Occ=0.000000D+00 E= 1.558104D+00
MO Center= -5.6D-01, -6.6D-02, -5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.091236 1 C s 43 -8.342870 2 C s
10 7.843576 1 C s 72 3.876256 3 C s
39 3.013224 2 C s 110 -2.897834 6 H s
129 2.576968 8 H s 68 -2.521874 3 C s
139 -2.480382 9 H s 24 -2.199128 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.597140D+00
MO Center= -8.7D-01, 1.6D-01, -9.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.454063 1 C s 72 -8.017363 3 C s
6 6.219262 1 C s 27 4.223281 1 C dyy
10 -3.683127 1 C s 29 3.556171 1 C dzz
89 -3.218334 4 H s 99 -3.210480 5 H s
45 -3.011357 2 C py 11 -2.886757 1 C px
Vector 91 Occ=0.000000D+00 E= 1.725860D+00
MO Center= -2.4D-01, 5.0D-01, -3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.172925 1 C s 43 -5.178900 2 C s
54 5.161540 2 C dxy 25 4.491111 1 C dxy
10 -4.078720 1 C s 39 4.061707 2 C s
109 -3.508014 6 H s 56 -3.010198 2 C dyy
6 2.967232 1 C s 64 2.796941 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860226D+00
MO Center= 1.8D-01, 3.8D-02, 2.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.652297 7 H s 56 -6.927129 2 C dyy
82 6.428704 3 C dxx 10 -6.328120 1 C s
139 -6.264937 9 H s 54 -5.587517 2 C dxy
72 -3.922361 3 C s 43 3.769136 2 C s
35 -3.738559 2 C s 64 2.602885 3 C s
Vector 93 Occ=0.000000D+00 E= 1.999950D+00
MO Center= 3.9D-01, -2.5D-02, 4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.625119 3 C s 14 6.591426 1 C s
53 -6.590466 2 C dxx 129 -6.308987 8 H s
6 6.141348 1 C s 10 -5.978649 1 C s
85 5.913633 3 C dyy 43 -5.584460 2 C s
82 5.570536 3 C dxx 35 -4.868633 2 C s
Vector 94 Occ=0.000000D+00 E= 2.572648D+00
MO Center= -9.3D-01, 4.2D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.407364 4 H s 99 -2.404387 5 H s
13 1.548546 1 C pz 17 -1.070383 1 C pz
88 -0.980643 4 H s 98 0.979974 5 H s
91 -0.806965 4 H s 101 0.809724 5 H s
9 0.751558 1 C pz 97 0.673383 4 H pz
Vector 95 Occ=0.000000D+00 E= 2.684913D+00
MO Center= -1.0D+00, -1.7D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.706447 2 C s 109 3.745818 6 H s
68 -3.608137 3 C s 10 -3.014702 1 C s
139 -2.857210 9 H s 12 2.402961 1 C py
82 2.377878 3 C dxx 35 -2.106831 2 C s
41 -2.079637 2 C py 64 2.057628 3 C s
Vector 96 Occ=0.000000D+00 E= 2.741840D+00
MO Center= 5.4D-01, 6.8D-02, 5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.267725 7 H s 129 -3.349470 8 H s
39 3.144079 2 C s 35 -2.856391 2 C s
56 -2.698556 2 C dyy 68 -2.326539 3 C s
72 2.205642 3 C s 64 2.116352 3 C s
41 -2.070052 2 C py 6 1.945130 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761638D+00
MO Center= 3.1D-01, 9.5D-02, 3.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.495705 5 H s 89 1.388381 4 H s
38 1.109207 2 C pz 67 0.958727 3 C pz
34 -0.906037 2 C pz 13 0.897467 1 C pz
26 -0.794876 1 C dxz 63 -0.777709 3 C pz
42 -0.659423 2 C pz 9 0.644927 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.810969D+00
MO Center= 4.7D-01, -2.6D-01, 6.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.384160 3 C s 139 3.501700 9 H s
14 -3.365596 1 C s 129 3.296458 8 H s
43 -2.726859 2 C s 68 -2.450729 3 C s
45 2.163261 2 C py 89 -2.153166 4 H s
99 -2.133683 5 H s 41 -1.856702 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898585D+00
MO Center= 7.2D-01, -3.3D-01, 9.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.284439 2 C pz 67 -1.256502 3 C pz
63 0.893217 3 C pz 34 -0.859663 2 C pz
86 -0.748196 3 C dyz 84 0.570330 3 C dxz
57 -0.548721 2 C dyz 26 -0.519160 1 C dxz
80 0.402200 3 C dyz 71 0.363043 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.940527D+00
MO Center= 6.5D-01, -4.1D-01, 8.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.967652 9 H s 69 -2.936798 3 C px
6 -2.685153 1 C s 109 2.581585 6 H s
39 -2.383663 2 C s 53 2.115788 2 C dxx
35 1.993248 2 C s 64 -1.918170 3 C s
119 -1.862469 7 H s 40 1.831778 2 C px
Vector 101 Occ=0.000000D+00 E= 3.051298D+00
MO Center= -3.0D-01, 7.9D-02, -2.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.081246 1 C s 43 -4.749613 2 C s
129 3.856719 8 H s 64 -3.752157 3 C s
6 -3.331113 1 C s 99 3.328485 5 H s
89 3.282902 4 H s 85 -3.002672 3 C dyy
109 2.767442 6 H s 82 -2.558812 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113802D+00
MO Center= -2.8D-01, 2.4D-01, -3.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.810712 4 H s 99 -1.773436 5 H s
13 1.425882 1 C pz 28 0.885419 1 C dyz
78 -0.816323 3 C dxz 51 -0.806470 2 C dyz
9 0.719253 1 C pz 22 -0.628158 1 C dyz
57 0.589658 2 C dyz 26 -0.558931 1 C dxz
Vector 103 Occ=0.000000D+00 E= 3.154294D+00
MO Center= -2.1D-01, 2.5D-02, -2.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.171274 1 C s 119 -1.892864 7 H s
99 -1.789855 5 H s 89 -1.633792 4 H s
40 1.516608 2 C px 53 1.507598 2 C dxx
35 1.492838 2 C s 39 -1.294208 2 C s
12 1.228398 1 C py 139 1.138800 9 H s
Vector 104 Occ=0.000000D+00 E= 3.158554D+00
MO Center= 6.2D-01, -4.3D-01, 8.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.269943 3 C dyz 26 1.052229 1 C dxz
89 -0.919066 4 H s 49 0.852744 2 C dxz
13 -0.776456 1 C pz 86 -0.706473 3 C dyz
78 0.595459 3 C dxz 99 0.594839 5 H s
84 -0.514430 3 C dxz 57 0.510588 2 C dyz
Vector 105 Occ=0.000000D+00 E= 3.172969D+00
MO Center= 3.9D-01, -2.3D-01, 5.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.326848 3 C s 68 -2.144617 3 C s
43 2.130850 2 C s 82 1.913132 3 C dxx
139 -1.873173 9 H s 54 1.625233 2 C dxy
72 -1.418810 3 C s 39 -1.404388 2 C s
83 1.242806 3 C dxy 87 1.106597 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.214223D+00
MO Center= -4.0D-02, 1.5D-01, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.252357 1 C s 40 3.330957 2 C px
119 -2.476098 7 H s 41 2.079803 2 C py
109 -2.007530 6 H s 70 -1.698903 3 C py
14 -1.554965 1 C s 69 -1.555750 3 C px
11 1.386768 1 C px 85 -1.224513 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.219008D+00
MO Center= -3.5D-01, 1.2D-01, -5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.136487 1 C dxz 28 -1.084021 1 C dyz
99 0.972961 5 H s 78 -0.927461 3 C dxz
20 -0.912460 1 C dxz 57 0.767356 2 C dyz
89 -0.766572 4 H s 22 0.610961 1 C dyz
51 -0.571644 2 C dyz 10 -0.541068 1 C s
Vector 108 Occ=0.000000D+00 E= 3.241616D+00
MO Center= -1.9D-01, -7.4D-02, -1.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.634926 3 C s 43 -2.852626 2 C s
41 2.174967 2 C py 25 -1.953839 1 C dxy
72 1.856805 3 C s 69 -1.808324 3 C px
14 1.767325 1 C s 39 -1.483514 2 C s
83 -1.484650 3 C dxy 109 1.489178 6 H s
Vector 109 Occ=0.000000D+00 E= 3.392273D+00
MO Center= 4.2D-01, -2.5D-01, 5.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.088251 1 C s 40 4.963993 2 C px
72 4.666115 3 C s 39 -3.051904 2 C s
11 2.759904 1 C px 43 -2.772398 2 C s
45 2.389075 2 C py 68 -2.239134 3 C s
70 -1.812906 3 C py 119 -1.790496 7 H s
Vector 110 Occ=0.000000D+00 E= 3.414970D+00
MO Center= -1.7D-01, 2.8D-01, -2.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.074319 1 C pz 57 1.064667 2 C dyz
26 -1.016278 1 C dxz 49 -1.014335 2 C dxz
55 0.787178 2 C dxz 28 -0.763549 1 C dyz
22 0.731867 1 C dyz 51 -0.721728 2 C dyz
84 -0.695849 3 C dxz 99 -0.598586 5 H s
Vector 111 Occ=0.000000D+00 E= 3.444193D+00
MO Center= 6.7D-02, 1.2D-01, 6.2D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.193567 3 C s 68 -4.034464 3 C s
43 -3.792007 2 C s 44 -2.662525 2 C px
89 2.517267 4 H s 99 2.492715 5 H s
41 -2.376338 2 C py 6 -2.316647 1 C s
39 2.149118 2 C s 74 1.983155 3 C py
Vector 112 Occ=0.000000D+00 E= 3.483018D+00
MO Center= 1.2D-01, -2.4D-01, 2.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.028908 9 H s 64 -1.840266 3 C s
65 -1.841734 3 C px 82 -1.764890 3 C dxx
145 -1.626662 9 H px 25 1.545141 1 C dxy
14 -1.357908 1 C s 41 -1.334991 2 C py
39 1.312717 2 C s 72 1.012588 3 C s
Vector 113 Occ=0.000000D+00 E= 3.528284D+00
MO Center= -3.4D-01, 2.3D-01, -4.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.674088 1 C dxz 55 1.545252 2 C dxz
28 1.384944 1 C dyz 13 1.355395 1 C pz
42 -1.088064 2 C pz 20 -1.006082 1 C dxz
22 -0.942083 1 C dyz 49 -0.767506 2 C dxz
84 -0.770101 3 C dxz 78 0.690663 3 C dxz
Vector 114 Occ=0.000000D+00 E= 3.538711D+00
MO Center= -1.7D-01, 2.4D-02, -1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.456823 6 H s 129 -3.399966 8 H s
64 3.186650 3 C s 85 2.350141 3 C dyy
139 -2.076411 9 H s 8 1.994600 1 C py
68 -1.921420 3 C s 12 1.783919 1 C py
82 1.756056 3 C dxx 6 -1.737941 1 C s
Vector 115 Occ=0.000000D+00 E= 3.586482D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.380075 5 H s 9 3.351870 1 C pz
89 3.347393 4 H s 28 2.849212 1 C dyz
13 2.524880 1 C pz 5 -1.308769 1 C pz
26 -1.229616 1 C dxz 97 1.190213 4 H pz
107 0.977338 5 H pz 105 -0.886298 5 H px
Vector 116 Occ=0.000000D+00 E= 3.604576D+00
MO Center= 1.3D-01, -2.9D-02, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.140605 2 C s 43 -2.763316 2 C s
119 -2.302869 7 H s 53 2.139693 2 C dxx
11 -1.945656 1 C px 66 -1.914526 3 C py
35 1.831448 2 C s 14 1.595465 1 C s
109 -1.530890 6 H s 70 -1.514638 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667961D+00
MO Center= -1.4D-01, -8.9D-03, -1.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.850167 2 C s 43 -4.640145 2 C s
64 -4.363094 3 C s 129 4.176175 8 H s
85 -3.581792 3 C dyy 53 3.119619 2 C dxx
139 3.019840 9 H s 82 -2.944963 3 C dxx
14 2.718984 1 C s 109 2.665751 6 H s
Vector 118 Occ=0.000000D+00 E= 3.674750D+00
MO Center= 4.4D-01, -8.4D-02, 5.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.292144 2 C dxz 57 -1.267651 2 C dyz
51 1.098419 2 C dyz 49 -1.087170 2 C dxz
86 -1.066125 3 C dyz 80 0.910228 3 C dyz
71 -0.786649 3 C pz 26 0.724397 1 C dxz
28 0.687902 1 C dyz 42 0.512050 2 C pz
Vector 119 Occ=0.000000D+00 E= 3.748183D+00
MO Center= 1.7D-01, 7.9D-02, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.855268 2 C dxy 83 -3.331356 3 C dxy
72 -2.800108 3 C s 14 2.479652 1 C s
37 2.375265 2 C py 119 -2.270730 7 H s
66 2.147461 3 C py 129 1.975429 8 H s
25 1.845943 1 C dxy 68 1.783269 3 C s
Vector 120 Occ=0.000000D+00 E= 3.799318D+00
MO Center= -1.4D+00, 3.8D-01, -1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.698046 6 H pz 93 -0.625169 4 H py
103 0.601259 5 H py 117 -0.537036 6 H pz
96 0.465504 4 H py 106 -0.452681 5 H py
57 0.438043 2 C dyz 104 -0.391636 5 H pz
94 -0.357441 4 H pz 51 -0.333525 2 C dyz
Vector 121 Occ=0.000000D+00 E= 3.812304D+00
MO Center= 7.8D-02, -1.8D-01, 1.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.669741 8 H s 139 2.526456 9 H s
14 2.334889 1 C s 44 2.292229 2 C px
6 -2.140021 1 C s 40 -2.146527 2 C px
83 -2.093391 3 C dxy 29 -2.017814 1 C dzz
56 -1.891892 2 C dyy 65 -1.637566 3 C px
Vector 122 Occ=0.000000D+00 E= 3.828847D+00
MO Center= 3.8D-01, -2.7D-01, 5.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.666757 7 H s 139 -4.388282 9 H s
82 4.043999 3 C dxx 54 -3.451269 2 C dxy
56 -3.365627 2 C dyy 65 2.224673 3 C px
37 -1.866284 2 C py 35 -1.843779 2 C s
68 -1.764403 3 C s 145 1.518575 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935263D+00
MO Center= 7.7D-01, 6.3D-02, 8.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.705866 7 H pz 55 0.675315 2 C dxz
144 0.655310 9 H pz 127 -0.569209 7 H pz
134 0.508097 8 H pz 49 -0.504840 2 C dxz
86 -0.473532 3 C dyz 147 -0.460529 9 H pz
137 -0.451282 8 H pz 80 0.369616 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.944952D+00
MO Center= -9.0D-01, 1.7D-01, -1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.882785 1 C dxz 9 -0.699960 1 C pz
92 -0.667922 4 H px 102 0.608627 5 H px
134 0.603178 8 H pz 20 -0.569259 1 C dxz
99 0.510628 5 H s 89 -0.504756 4 H s
107 -0.491672 5 H pz 95 0.483147 4 H px
Vector 125 Occ=0.000000D+00 E= 3.995277D+00
MO Center= 1.4D+00, -4.8D-01, 1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.942150 3 C dxz 144 -0.930835 9 H pz
78 0.912215 3 C dxz 147 0.830219 9 H pz
55 0.446104 2 C dxz 86 -0.423119 3 C dyz
57 0.400297 2 C dyz 127 -0.381509 7 H pz
124 0.374146 7 H pz 80 0.335392 3 C dyz
Vector 126 Occ=0.000000D+00 E= 3.996274D+00
MO Center= 7.3D-01, -5.3D-01, 8.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.711819 2 C s 14 -1.834759 1 C s
10 -1.282720 1 C s 72 -1.161267 3 C s
56 1.068414 2 C dyy 53 -0.959019 2 C dxx
143 -0.866159 9 H py 12 0.848662 1 C py
54 0.759135 2 C dxy 110 0.754936 6 H s
Vector 127 Occ=0.000000D+00 E= 4.009687D+00
MO Center= -6.4D-01, 3.5D-01, -8.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.198930 3 C s 43 -2.782591 2 C s
45 2.144019 2 C py 68 -1.975450 3 C s
40 1.693012 2 C px 10 1.656520 1 C s
39 1.657235 2 C s 54 -1.614934 2 C dxy
73 -1.304236 3 C px 56 -1.221224 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.018512D+00
MO Center= 3.8D-01, -5.7D-02, 4.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.806279 2 C dyz 124 0.755498 7 H pz
134 -0.741593 8 H pz 127 -0.690999 7 H pz
51 -0.661165 2 C dyz 137 0.625245 8 H pz
86 0.566767 3 C dyz 28 -0.543628 1 C dyz
80 -0.525107 3 C dyz 9 -0.361365 1 C pz
Vector 129 Occ=0.000000D+00 E= 4.055905D+00
MO Center= -4.8D-01, 1.8D-01, -5.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.309433 1 C s 39 -3.105480 2 C s
72 -3.043106 3 C s 68 1.524665 3 C s
129 -1.510819 8 H s 36 -1.305160 2 C px
109 -1.270003 6 H s 119 1.267432 7 H s
44 1.232929 2 C px 7 -1.176502 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114285D+00
MO Center= -1.3D+00, 3.9D-02, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.952063 1 C dyz 114 0.929396 6 H pz
13 0.921643 1 C pz 117 -0.908289 6 H pz
22 0.625113 1 C dyz 9 -0.583454 1 C pz
20 0.560827 1 C dxz 26 -0.535027 1 C dxz
42 -0.417492 2 C pz 93 0.412061 4 H py
Vector 131 Occ=0.000000D+00 E= 4.131054D+00
MO Center= -1.3D+00, 7.6D-01, -1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.383696 2 C s 12 1.194321 1 C py
119 1.101053 7 H s 10 -1.013668 1 C s
72 -1.017476 3 C s 54 -0.951088 2 C dxy
27 0.921236 1 C dyy 41 -0.837250 2 C py
56 -0.718344 2 C dyy 96 -0.708069 4 H py
Vector 132 Occ=0.000000D+00 E= 4.152803D+00
MO Center= -3.7D-01, -9.9D-02, -3.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.473743 2 C s 119 3.400618 7 H s
43 -3.206538 2 C s 10 -2.926162 1 C s
56 -2.886648 2 C dyy 14 2.816297 1 C s
35 -2.470849 2 C s 82 1.989845 3 C dxx
64 1.862479 3 C s 54 -1.844411 2 C dxy
Vector 133 Occ=0.000000D+00 E= 4.202097D+00
MO Center= 5.7D-01, -5.2D-01, 8.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.769516 3 C s 39 -3.442042 2 C s
72 -3.217620 3 C s 43 3.006305 2 C s
64 -1.973963 3 C s 70 1.854033 3 C py
10 -1.680540 1 C s 40 -1.611683 2 C px
35 1.579902 2 C s 56 1.561565 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.271562D+00
MO Center= -3.7D-01, 6.8D-01, -6.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.635350 3 C s 39 -3.158970 2 C s
41 2.376595 2 C py 14 2.028657 1 C s
72 -1.865920 3 C s 53 1.856498 2 C dxx
85 -1.573146 3 C dyy 54 -1.291789 2 C dxy
10 1.244877 1 C s 129 1.194735 8 H s
Vector 135 Occ=0.000000D+00 E= 4.443720D+00
MO Center= 2.7D-03, 5.3D-02, 1.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.666567 1 C s 39 3.208844 2 C s
139 2.764176 9 H s 43 -2.544400 2 C s
68 -2.312827 3 C s 119 -2.182656 7 H s
82 -2.095717 3 C dxx 129 1.798113 8 H s
54 1.340175 2 C dxy 64 -1.315307 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643280D+00
MO Center= 7.3D-01, -3.4D-01, 9.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.355807 1 C s 43 -3.776034 2 C s
129 -2.445302 8 H s 85 2.024641 3 C dyy
53 -2.009155 2 C dxx 44 1.928695 2 C px
68 1.928284 3 C s 35 -1.917013 2 C s
139 -1.876011 9 H s 6 1.716240 1 C s
Vector 137 Occ=0.000000D+00 E= 4.914013D+00
MO Center= 6.2D-02, 3.6D-01, -2.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.243098 1 C s 53 -2.171570 2 C dxx
10 -1.910276 1 C s 139 -1.912218 9 H s
24 1.739934 1 C dxx 7 1.665110 1 C px
36 1.531952 2 C px 82 1.427002 3 C dxx
64 1.413806 3 C s 29 1.377584 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.049840D+00
MO Center= -1.4D+00, 7.1D-01, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.412339 1 C pz 22 1.208523 1 C dyz
20 -0.929049 1 C dxz 89 0.865332 4 H s
99 -0.868993 5 H s 94 0.770787 4 H pz
104 0.667934 5 H pz 90 -0.543600 4 H s
100 0.544654 5 H s 55 0.469666 2 C dxz
Vector 139 Occ=0.000000D+00 E= 5.063858D+00
MO Center= 3.7D-01, -7.4D-01, 6.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.845974 2 C px 14 1.812012 1 C s
73 -1.243952 3 C px 66 1.189512 3 C py
130 -1.120556 8 H s 74 -1.014452 3 C py
140 0.944342 9 H s 77 -0.824265 3 C dxy
133 0.786627 8 H py 121 -0.779065 7 H s
Vector 140 Occ=0.000000D+00 E= 5.184479D+00
MO Center= 3.8D-01, -8.4D-02, 4.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.037819 2 C s 54 -2.769603 2 C dxy
37 -2.632945 2 C py 66 -2.386505 3 C py
72 -2.359583 3 C s 119 2.129600 7 H s
83 1.828139 3 C dxy 139 -1.593680 9 H s
39 -1.554564 2 C s 65 1.537915 3 C px
Vector 141 Occ=0.000000D+00 E= 5.224925D+00
MO Center= -3.7D-01, -3.8D-02, -3.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.622295 2 C dyy 119 -2.345320 7 H s
82 -2.084410 3 C dxx 54 2.061249 2 C dxy
35 1.635542 2 C s 72 1.634839 3 C s
43 -1.506916 2 C s 8 1.423464 1 C py
45 1.394181 2 C py 64 -1.383502 3 C s
Vector 142 Occ=0.000000D+00 E= 8.655436D+00
MO Center= 7.0D-01, -2.1D-01, 8.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.398312 2 C s 64 -5.379732 3 C s
39 -4.750227 2 C s 35 -4.429916 2 C s
68 -3.485593 3 C s 14 -2.771127 1 C s
72 -2.434258 3 C s 76 2.295400 3 C dxx
79 2.266193 3 C dyy 81 2.271828 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812803D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.167546 1 C s 6 6.663912 1 C s
21 -3.165409 1 C dyy 23 -3.174972 1 C dzz
18 -3.131261 1 C dxx 27 -2.504000 1 C dyy
24 -2.396205 1 C dxx 29 -2.401211 1 C dzz
43 -2.264093 2 C s 14 1.892988 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948671D+00
MO Center= 6.2D-01, -1.6D-01, 7.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.762199 2 C s 68 -5.899702 3 C s
35 4.404473 2 C s 64 -4.259789 3 C s
43 -3.772856 2 C s 72 3.786943 3 C s
50 -2.317485 2 C dyy 52 -2.307174 2 C dzz
47 -2.273484 2 C dxx 79 2.192603 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465913D+01
MO Center= 6.8D-01, -2.6D-01, 8.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.239032 2 C s 64 -5.102411 3 C s
39 -4.993523 2 C s 68 -4.776443 3 C s
35 -3.391458 2 C s 14 -3.335218 1 C s
60 3.342460 3 C s 31 2.807862 2 C s
72 -2.254929 3 C s 53 2.008339 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532618D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.683905 1 C s 6 5.672185 1 C s
2 -4.379491 1 C s 39 -3.628964 2 C s
27 -2.771592 1 C dyy 23 -2.689868 1 C dzz
21 -2.669976 1 C dyy 18 -2.628340 1 C dxx
24 -2.614401 1 C dxx 29 -2.581623 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561380D+01
MO Center= 5.9D-01, -1.3D-01, 7.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.810218 2 C s 68 -6.676167 3 C s
43 -5.519667 2 C s 72 4.906134 3 C s
35 4.168602 2 C s 64 -3.648956 3 C s
31 -3.352211 2 C s 60 3.011124 3 C s
53 -2.489144 2 C dxx 58 -2.265309 2 C dzz
center of mass
--------------
x = 0.05101490 y = -0.00359894 z = 0.01070903
moments of inertia (a.u.)
------------------
69.387403929564 59.939315080274 -18.571907904381
59.939315080274 165.004504733523 8.399389276161
-18.571907904381 8.399389276161 218.720559656095
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137495 -0.062579 -0.062579 -0.012337
1 0 1 0 0.094337 0.045708 0.045708 0.002921
1 0 0 1 -0.018110 -0.067859 -0.067859 0.117608
2 2 0 0 -14.574920 -58.054323 -58.054323 101.533726
2 1 1 0 0.016393 17.918127 17.918127 -35.819861
2 1 0 1 0.199815 -5.746523 -5.746523 11.692862
2 0 2 0 -14.233581 -28.949173 -28.949173 43.664766
2 0 1 1 -0.072898 2.554582 2.554582 -5.182062
2 0 0 2 -16.394752 -11.664772 -11.664772 6.934793
Line search:
step= 1.00 grad=-5.1D-07 hess= 8.2D-08 energy= -117.953095 mode=accept
new step= 1.00 predicted energy= -117.953095
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17443173 0.38080224 -0.13861914
2 C 6.0000 0.31414420 0.35161195 0.02615115
3 C 6.0000 1.05206755 -0.74612733 0.14195818
4 H 1.0000 -1.45550219 0.88334943 -1.06737129
5 H 1.0000 -1.64857609 0.93742803 0.67357792
6 H 1.0000 -1.59501780 -0.62439748 -0.15336194
7 H 1.0000 0.80986088 1.31766670 0.04698984
8 H 1.0000 0.60602077 -1.73333521 0.12705550
9 H 1.0000 2.12600568 -0.69688708 0.25840415
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8649483899
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0123374219 0.0029206163 0.1176077371
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Time after variat. SCF: 21.5
Time prior to 1st pass: 21.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530950073 -1.89D+02 4.47D-07 2.23D-09 21.8
d= 0,ls=0.0,diis 2 -117.9530950069 3.82D-10 2.54D-07 4.99D-09 22.0
Total DFT energy = -117.953095006931
One electron energy = -297.145249535890
Coulomb energy = 126.835734431356
Exchange-Corr. energy = -18.508528292326
Nuclear repulsion energy = 70.864948389929
Numeric. integr. density = 23.999995067056
Total iterative time = 0.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017927D+01
MO Center= 3.1D-01, 3.5D-01, 2.6D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564833 2 C s 31 0.452872 2 C s
39 0.068690 2 C s 43 -0.057938 2 C s
72 0.035956 3 C s 35 0.029853 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016973D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452962 1 C s
10 0.059295 1 C s 6 0.035734 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016316D+01
MO Center= 1.1D+00, -7.5D-01, 1.4D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564851 3 C s 60 0.452961 3 C s
68 0.057687 3 C s 64 0.036863 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911332D-01
MO Center= 7.9D-02, 6.2D-02, 9.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343847 2 C s 64 0.256265 3 C s
6 0.252782 1 C s 39 0.139943 2 C s
31 -0.128675 2 C s 68 0.098094 3 C s
60 -0.096639 3 C s 2 -0.093500 1 C s
30 -0.086655 2 C s 10 0.079652 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898993D-01
MO Center= -2.6D-01, 1.2D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341902 1 C s 64 -0.307092 3 C s
10 0.148710 1 C s 2 -0.126098 1 C s
68 -0.118472 3 C s 36 -0.112059 2 C px
60 0.110478 3 C s 1 -0.084130 1 C s
89 0.082909 4 H s 99 0.082894 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579150D-01
MO Center= 3.8D-01, -8.1D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300897 2 C s 64 -0.232518 3 C s
119 0.140333 7 H s 39 0.132513 2 C s
6 -0.129943 1 C s 129 -0.116698 8 H s
66 0.115141 3 C py 118 0.114514 7 H s
68 -0.110288 3 C s 31 -0.101672 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717770D-01
MO Center= 4.5D-01, -6.8D-02, 5.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204349 3 C px 139 0.171831 9 H s
37 0.159084 2 C py 61 0.150997 3 C px
8 0.126854 1 C py 138 0.125209 9 H s
119 0.121910 7 H s 33 0.117628 2 C py
69 0.097587 3 C px 7 -0.091917 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268086D-01
MO Center= 2.2D-02, -3.9D-01, 1.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225990 3 C py 129 -0.182056 8 H s
36 0.175833 2 C px 62 0.166183 3 C py
7 -0.160298 1 C px 109 0.132815 6 H s
128 -0.125236 8 H s 32 0.123328 2 C px
37 -0.121101 2 C py 70 0.117746 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170769D-01
MO Center= -1.2D+00, 5.7D-01, -1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276387 1 C pz 5 0.197050 1 C pz
89 -0.195600 4 H s 99 0.195837 5 H s
13 0.165911 1 C pz 88 -0.137435 4 H s
98 0.137527 5 H s 38 0.107123 2 C pz
90 -0.089319 4 H s 100 0.089346 5 H s
Vector 10 Occ=2.000000D+00 E=-3.769930D-01
MO Center= -5.5D-01, 1.1D-01, -6.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.227079 1 C py 109 -0.181595 6 H s
4 0.163702 1 C py 65 -0.152730 3 C px
12 0.150366 1 C py 37 -0.133090 2 C py
108 -0.124738 6 H s 89 0.122936 4 H s
99 0.122617 5 H s 139 -0.117119 9 H s
Vector 11 Occ=2.000000D+00 E=-3.501797D-01
MO Center= 3.5D-01, -6.0D-02, 4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178057 1 C px 119 -0.176233 7 H s
36 -0.170705 2 C px 129 -0.146114 8 H s
139 0.138433 9 H s 118 -0.130342 7 H s
37 -0.127205 2 C py 3 0.123187 1 C px
65 0.123176 3 C px 32 -0.117124 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631327D-01
MO Center= 5.3D-01, -1.7D-01, 6.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274686 3 C pz 38 0.252815 2 C pz
71 0.236007 3 C pz 42 0.210027 2 C pz
63 0.183462 3 C pz 34 0.167423 2 C pz
89 0.094917 4 H s 99 -0.095007 5 H s
100 -0.079071 5 H s 9 -0.078554 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.691311D-03
MO Center= -6.1D-01, 5.3D-01, -8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.170926 1 C s 43 -3.723599 2 C s
72 2.464332 3 C s 44 1.838187 2 C px
121 -1.659286 7 H s 45 1.298785 2 C py
91 -1.032178 4 H s 101 -1.032123 5 H s
131 -1.031710 8 H s 111 -0.979758 6 H s
Vector 14 Occ=0.000000D+00 E= 8.938467D-04
MO Center= 5.7D-01, -3.2D-01, 8.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.861302 2 C pz 75 -0.812248 3 C pz
101 -0.471140 5 H s 91 0.457467 4 H s
42 0.427159 2 C pz 71 -0.357193 3 C pz
38 0.276363 2 C pz 67 -0.225255 3 C pz
34 0.184981 2 C pz 63 -0.152429 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.556950D-02
MO Center= 4.8D-01, 3.1D-01, 4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.071660 1 C s 121 2.226264 7 H s
43 -1.878607 2 C s 141 1.806892 9 H s
111 -1.646797 6 H s 72 -1.593570 3 C s
45 -0.831294 2 C py 73 -0.644872 3 C px
101 -0.641799 5 H s 91 -0.635879 4 H s
Vector 16 Occ=0.000000D+00 E= 1.733353D-02
MO Center= 4.9D-01, -1.1D+00, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.090271 3 C s 43 -4.400572 2 C s
131 -2.548589 8 H s 141 -1.147258 9 H s
91 1.020562 4 H s 101 1.014858 5 H s
121 0.982545 7 H s 73 -0.544985 3 C px
45 0.531034 2 C py 15 0.481035 1 C px
Vector 17 Occ=0.000000D+00 E= 3.505568D-02
MO Center= -1.3D+00, 1.5D+00, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.457965 4 H s 101 -3.466281 5 H s
17 1.595364 1 C pz 46 -0.495178 2 C pz
15 -0.179371 1 C px 71 0.153092 3 C pz
89 -0.093648 4 H s 99 0.093875 5 H s
9 0.083340 1 C pz 5 0.073450 1 C pz
Vector 18 Occ=0.000000D+00 E= 4.483014D-02
MO Center= 7.3D-01, -7.9D-02, 8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.685505 9 H s 121 5.357934 7 H s
131 4.312386 8 H s 73 3.810983 3 C px
45 -3.157931 2 C py 44 -2.835089 2 C px
74 2.241980 3 C py 43 -2.086753 2 C s
91 -1.527206 4 H s 101 -1.506534 5 H s
Vector 19 Occ=0.000000D+00 E= 5.575411D-02
MO Center= -9.3D-01, -1.1D+00, -6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.618058 6 H s 131 -4.111921 8 H s
72 -4.060832 3 C s 43 3.539075 2 C s
141 2.200662 9 H s 16 2.127792 1 C py
91 -2.123811 4 H s 101 -2.111109 5 H s
74 -1.860759 3 C py 45 -1.799316 2 C py
Vector 20 Occ=0.000000D+00 E= 7.865557D-02
MO Center= -4.3D-01, 1.4D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.329253 2 C s 72 -11.554141 3 C s
14 -7.717957 1 C s 45 -5.120297 2 C py
121 4.543113 7 H s 15 -3.300194 1 C px
16 3.150956 1 C py 73 2.750327 3 C px
44 -2.472518 2 C px 111 2.102839 6 H s
Vector 21 Occ=0.000000D+00 E= 8.756060D-02
MO Center= 6.0D-01, -4.6D-01, 7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.671912 5 H s 91 1.660344 4 H s
75 1.107762 3 C pz 17 0.630001 1 C pz
71 -0.500260 3 C pz 100 -0.257584 5 H s
90 0.250364 4 H s 73 -0.158416 3 C px
67 -0.154151 3 C pz 46 0.129456 2 C pz
Vector 22 Occ=0.000000D+00 E= 9.305502D-02
MO Center= -7.8D-01, -1.4D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.843942 1 C pz 46 -2.499076 2 C pz
91 2.062143 4 H s 101 -2.049385 5 H s
90 1.194847 4 H s 100 -1.185515 5 H s
75 0.654526 3 C pz 15 -0.474421 1 C px
13 0.230223 1 C pz 42 0.209925 2 C pz
Vector 23 Occ=0.000000D+00 E= 9.834101D-02
MO Center= -3.7D-01, 1.1D+00, -6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.267936 2 C s 14 -18.040823 1 C s
72 -11.964727 3 C s 45 -6.007051 2 C py
73 5.934103 3 C px 44 -5.684956 2 C px
121 5.376789 7 H s 15 -5.285722 1 C px
141 -4.776354 9 H s 131 3.741642 8 H s
Vector 24 Occ=0.000000D+00 E= 1.114626D-01
MO Center= 6.2D-01, -1.5D-01, 7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.565390 2 C s 14 -11.808139 1 C s
44 -5.708918 2 C px 72 -5.071036 3 C s
73 4.610959 3 C px 74 -2.650091 3 C py
111 2.400448 6 H s 121 2.389750 7 H s
45 -2.100072 2 C py 141 -2.025221 9 H s
Vector 25 Occ=0.000000D+00 E= 1.217941D-01
MO Center= -8.6D-01, 5.4D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.373194 1 C s 72 4.394551 3 C s
43 -3.831073 2 C s 111 -3.572763 6 H s
44 3.458540 2 C px 45 2.716340 2 C py
91 -2.576807 4 H s 101 -2.573466 5 H s
141 -2.264175 9 H s 121 -2.190207 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377631D-01
MO Center= 3.0D-01, 1.0D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.974605 1 C s 72 -14.755984 3 C s
44 11.795582 2 C px 15 6.706738 1 C px
74 -6.043942 3 C py 121 -5.214143 7 H s
91 2.574861 4 H s 101 2.547819 5 H s
16 -2.521350 1 C py 131 -2.179777 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383169D-01
MO Center= 2.0D-01, -2.8D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.772694 1 C s 43 -7.049273 2 C s
72 -6.638735 3 C s 44 6.229962 2 C px
74 -4.978699 3 C py 131 -4.822135 8 H s
111 -3.635808 6 H s 121 3.097428 7 H s
15 2.898571 1 C px 141 2.255659 9 H s
Vector 28 Occ=0.000000D+00 E= 1.454787D-01
MO Center= -1.7D-01, 1.4D-01, -6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.578056 4 H s 101 -4.556806 5 H s
17 2.840035 1 C pz 46 2.234731 2 C pz
75 -2.051759 3 C pz 42 -0.559797 2 C pz
72 0.448049 3 C s 71 0.354603 3 C pz
100 -0.310767 5 H s 90 0.301723 4 H s
Vector 29 Occ=0.000000D+00 E= 1.458584D-01
MO Center= 9.0D-01, -1.6D+00, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.172513 3 C s 43 -7.155425 2 C s
131 -6.778378 8 H s 111 4.217137 6 H s
68 -3.296904 3 C s 44 3.055056 2 C px
141 -2.668142 9 H s 74 -2.535911 3 C py
15 2.208396 1 C px 16 1.537568 1 C py
Vector 30 Occ=0.000000D+00 E= 1.598340D-01
MO Center= 7.4D-01, 3.1D-01, 7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.044251 2 C py 72 11.096063 3 C s
73 -9.797944 3 C px 121 -9.620496 7 H s
14 -9.464239 1 C s 141 9.100880 9 H s
131 -5.930956 8 H s 43 4.342895 2 C s
15 -3.432194 1 C px 16 -3.004029 1 C py
Vector 31 Occ=0.000000D+00 E= 1.669940D-01
MO Center= -4.8D-01, 3.0D-02, -5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.577536 3 C s 43 -38.516471 2 C s
45 17.430461 2 C py 44 -16.597192 2 C px
74 14.696672 3 C py 14 -12.955157 1 C s
111 -10.978704 6 H s 16 -8.488140 1 C py
131 7.685234 8 H s 15 -4.885505 1 C px
Vector 32 Occ=0.000000D+00 E= 1.876834D-01
MO Center= -1.2D+00, 1.0D+00, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.748656 4 H s 101 -2.730282 5 H s
90 -2.347534 4 H s 100 2.334182 5 H s
13 -1.901202 1 C pz 17 1.265803 1 C pz
46 -1.167275 2 C pz 75 0.919465 3 C pz
42 0.562848 2 C pz 89 -0.426043 4 H s
Vector 33 Occ=0.000000D+00 E= 1.963688D-01
MO Center= 1.7D-01, -2.8D-01, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.869243 3 C s 43 -17.576802 2 C s
14 -7.069560 1 C s 73 -6.777113 3 C px
44 -5.799771 2 C px 45 4.908869 2 C py
141 4.277061 9 H s 131 -3.205195 8 H s
74 2.905488 3 C py 110 -2.459675 6 H s
Vector 34 Occ=0.000000D+00 E= 2.082940D-01
MO Center= 1.5D-01, -2.6D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.945123 1 C s 43 -26.787405 2 C s
44 16.762095 2 C px 15 10.271610 1 C px
74 -5.500957 3 C py 131 -4.068765 8 H s
68 3.870974 3 C s 72 -3.853988 3 C s
130 -3.526329 8 H s 45 -1.965630 2 C py
Vector 35 Occ=0.000000D+00 E= 2.246855D-01
MO Center= 3.3D-01, 4.2D-03, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.740308 2 C s 72 -58.691824 3 C s
45 -20.926129 2 C py 14 -19.435244 1 C s
74 -11.090671 3 C py 73 6.667459 3 C px
121 6.598096 7 H s 16 6.130883 1 C py
39 -4.441699 2 C s 15 -4.214741 1 C px
Vector 36 Occ=0.000000D+00 E= 2.614262D-01
MO Center= -3.1D-02, 2.5D-01, -9.8D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.421499 1 C s 44 15.314346 2 C px
72 -11.403382 3 C s 74 -7.010728 3 C py
121 -6.790880 7 H s 15 6.394301 1 C px
73 -6.353028 3 C px 131 -5.835488 8 H s
141 5.860320 9 H s 39 4.886553 2 C s
Vector 37 Occ=0.000000D+00 E= 2.913087D-01
MO Center= -1.2D+00, 2.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.338741 1 C s 72 -22.759883 3 C s
45 -8.809211 2 C py 10 7.750511 1 C s
73 6.954087 3 C px 90 -5.310158 4 H s
100 -5.308109 5 H s 39 -5.143445 2 C s
44 4.731565 2 C px 110 -4.421726 6 H s
Vector 38 Occ=0.000000D+00 E= 3.504134D-01
MO Center= 3.4D-01, -1.8D-01, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.369217 2 C s 14 -19.192301 1 C s
72 -16.723326 3 C s 45 -13.795244 2 C py
73 13.315167 3 C px 44 -12.165593 2 C px
121 8.897571 7 H s 141 -7.264687 9 H s
131 6.952822 8 H s 10 -5.602298 1 C s
Vector 39 Occ=0.000000D+00 E= 3.767231D-01
MO Center= 2.8D-01, -2.7D-01, 4.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.050075 3 C s 68 8.638213 3 C s
39 -7.407389 2 C s 14 5.897050 1 C s
44 5.209331 2 C px 74 -4.397421 3 C py
43 4.290438 2 C s 41 3.893090 2 C py
70 3.901690 3 C py 45 -2.976886 2 C py
Vector 40 Occ=0.000000D+00 E= 4.060243D-01
MO Center= 2.9D-01, -1.7D-01, 4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.371796 2 C s 68 -6.600828 3 C s
14 -5.984142 1 C s 72 -5.476903 3 C s
45 -4.059575 2 C py 44 -2.692367 2 C px
15 -2.482297 1 C px 121 2.243916 7 H s
64 2.221655 3 C s 39 -1.953427 2 C s
Vector 41 Occ=0.000000D+00 E= 4.348377D-01
MO Center= -1.3D+00, 1.1D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.803120 1 C pz 100 -2.087720 5 H s
90 2.044928 4 H s 91 1.461428 4 H s
101 -1.454757 5 H s 99 1.153120 5 H s
89 -1.140595 4 H s 13 -1.024623 1 C pz
46 -0.729850 2 C pz 42 0.507084 2 C pz
Vector 42 Occ=0.000000D+00 E= 4.382853D-01
MO Center= -8.4D-02, 1.6D-01, -6.9D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.996475 2 C s 14 -12.763782 1 C s
72 -8.688614 3 C s 10 -5.911141 1 C s
39 -4.995503 2 C s 74 -4.332516 3 C py
141 3.561423 9 H s 131 -3.432251 8 H s
130 -2.890398 8 H s 73 -2.605719 3 C px
Vector 43 Occ=0.000000D+00 E= 4.589717D-01
MO Center= 8.2D-01, 2.5D-01, 8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.334680 1 C s 39 -6.625804 2 C s
121 -3.577285 7 H s 120 -3.475194 7 H s
72 3.072980 3 C s 44 3.045485 2 C px
10 2.782413 1 C s 45 2.743287 2 C py
43 2.373246 2 C s 140 -2.072008 9 H s
Vector 44 Occ=0.000000D+00 E= 4.769023D-01
MO Center= -8.8D-01, 2.3D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.488402 3 C s 43 10.009143 2 C s
45 -6.966058 2 C py 16 5.260431 1 C py
111 5.011865 6 H s 68 -4.787888 3 C s
74 -4.517903 3 C py 44 4.307068 2 C px
131 -4.118839 8 H s 10 -3.816173 1 C s
Vector 45 Occ=0.000000D+00 E= 5.052525D-01
MO Center= -5.8D-01, 3.5D-01, -6.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.954068 1 C pz 100 -1.173575 5 H s
90 1.124593 4 H s 17 -1.059900 1 C pz
91 -0.974396 4 H s 101 0.963512 5 H s
42 -0.946155 2 C pz 46 0.896633 2 C pz
55 0.590747 2 C dxz 28 0.577675 1 C dyz
Vector 46 Occ=0.000000D+00 E= 5.098646D-01
MO Center= 2.4D-01, -1.2D-01, 2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.690236 1 C s 43 -13.358837 2 C s
72 11.065331 3 C s 39 -5.569204 2 C s
14 5.344731 1 C s 6 -4.302204 1 C s
130 -2.840506 8 H s 27 -2.361175 1 C dyy
120 2.349937 7 H s 29 -2.234206 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.282467D-01
MO Center= 5.6D-01, -1.6D-01, 6.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.962064 1 C pz 17 -0.729460 1 C pz
101 0.667520 5 H s 91 -0.658335 4 H s
46 0.598113 2 C pz 84 -0.592210 3 C dxz
90 0.572612 4 H s 100 -0.551198 5 H s
42 -0.478267 2 C pz 55 -0.351483 2 C dxz
Vector 48 Occ=0.000000D+00 E= 5.389125D-01
MO Center= 2.4D-01, -5.9D-01, 4.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.015880 3 C s 68 -11.376668 3 C s
39 9.033572 2 C s 43 -8.106832 2 C s
10 -4.673194 1 C s 64 3.598577 3 C s
44 -3.498285 2 C px 35 -3.043502 2 C s
14 -2.998155 1 C s 121 2.661095 7 H s
Vector 49 Occ=0.000000D+00 E= 5.530146D-01
MO Center= 6.6D-01, -1.6D-02, 7.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.954763 2 C s 72 -12.678747 3 C s
10 7.000522 1 C s 68 -6.367106 3 C s
14 -4.075237 1 C s 39 -3.660244 2 C s
45 -3.673802 2 C py 140 3.668439 9 H s
74 -2.713913 3 C py 6 -2.326445 1 C s
Vector 50 Occ=0.000000D+00 E= 5.599700D-01
MO Center= 1.5D-02, -1.9D-01, -2.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.271693 1 C pz 91 -1.992903 4 H s
101 1.899387 5 H s 90 1.829674 4 H s
100 -1.660917 5 H s 71 1.327189 3 C pz
17 -0.969641 1 C pz 67 -0.675041 3 C pz
75 -0.654263 3 C pz 28 0.624920 1 C dyz
Vector 51 Occ=0.000000D+00 E= 5.627860D-01
MO Center= -7.3D-01, 6.5D-01, -6.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.026888 1 C s 44 8.182524 2 C px
72 -7.904885 3 C s 10 5.701243 1 C s
39 4.365678 2 C s 68 4.199290 3 C s
15 4.098811 1 C px 43 -4.115113 2 C s
74 -3.381875 3 C py 100 -2.647078 5 H s
Vector 52 Occ=0.000000D+00 E= 5.866923D-01
MO Center= -5.6D-01, -5.8D-01, -3.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.886308 2 C s 72 -15.316671 3 C s
10 -10.595176 1 C s 45 -5.701134 2 C py
14 -5.517457 1 C s 68 4.875473 3 C s
110 4.511981 6 H s 39 -3.488071 2 C s
6 2.915918 1 C s 131 2.463509 8 H s
Vector 53 Occ=0.000000D+00 E= 6.004590D-01
MO Center= -3.8D-02, 1.9D-01, -8.0D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.157000 4 H s 101 2.163956 5 H s
13 2.110250 1 C pz 71 -1.369944 3 C pz
42 1.340033 2 C pz 46 -1.212444 2 C pz
17 -1.193038 1 C pz 90 1.115614 4 H s
75 1.097524 3 C pz 100 -1.084972 5 H s
Vector 54 Occ=0.000000D+00 E= 6.079958D-01
MO Center= -2.4D-01, 1.7D-01, -3.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.401851 2 C s 72 -20.150951 3 C s
39 -15.811523 2 C s 10 10.737596 1 C s
45 -6.307203 2 C py 68 4.057619 3 C s
35 3.913945 2 C s 14 -3.851383 1 C s
11 3.435198 1 C px 15 -3.396343 1 C px
Vector 55 Occ=0.000000D+00 E= 6.409769D-01
MO Center= 4.6D-01, 6.7D-02, 5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.841590 1 C pz 90 1.099974 4 H s
100 -1.097002 5 H s 42 -1.082136 2 C pz
46 0.568422 2 C pz 89 0.451683 4 H s
99 -0.453367 5 H s 71 0.442755 3 C pz
147 0.438911 9 H pz 75 -0.424156 3 C pz
Vector 56 Occ=0.000000D+00 E= 6.756565D-01
MO Center= 5.0D-01, -9.8D-02, 6.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.284861 2 C pz 13 1.270829 1 C pz
28 0.692524 1 C dyz 46 0.646673 2 C pz
89 0.588414 4 H s 99 -0.580556 5 H s
127 0.529532 7 H pz 57 0.474641 2 C dyz
38 0.433354 2 C pz 137 0.409329 8 H pz
Vector 57 Occ=0.000000D+00 E= 6.879582D-01
MO Center= 8.2D-01, -2.5D-01, 9.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.745620 1 C s 43 -16.467347 2 C s
44 11.249210 2 C px 73 -9.090160 3 C px
45 8.831749 2 C py 72 8.265334 3 C s
120 -6.476072 7 H s 121 -5.939015 7 H s
130 -5.807780 8 H s 131 -4.566920 8 H s
Vector 58 Occ=0.000000D+00 E= 7.046499D-01
MO Center= -8.6D-01, 2.5D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.044771 1 C s 10 -10.110476 1 C s
72 -8.701729 3 C s 43 -7.802304 2 C s
44 5.118437 2 C px 15 4.577278 1 C px
40 -4.577728 2 C px 11 -4.035904 1 C px
45 -4.054027 2 C py 73 3.730752 3 C px
Vector 59 Occ=0.000000D+00 E= 7.248241D-01
MO Center= 7.2D-01, -2.0D-01, 8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.785613 3 C s 43 22.723932 2 C s
39 -15.731966 2 C s 68 15.588538 3 C s
45 -7.637020 2 C py 74 -6.874879 3 C py
41 6.777499 2 C py 70 6.624842 3 C py
44 5.866686 2 C px 40 -5.298282 2 C px
Vector 60 Occ=0.000000D+00 E= 7.810108D-01
MO Center= -2.0D-01, 3.7D-01, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.529395 1 C s 72 -4.488304 3 C s
41 3.878311 2 C py 43 -3.601530 2 C s
45 -2.972575 2 C py 68 2.852918 3 C s
119 -2.299057 7 H s 12 -2.133548 1 C py
39 2.121922 2 C s 44 1.902659 2 C px
Vector 61 Occ=0.000000D+00 E= 8.008565D-01
MO Center= 2.9D-01, -2.5D-01, 4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.558168 2 C s 10 -5.064600 1 C s
69 4.196219 3 C px 72 4.185423 3 C s
40 -3.845151 2 C px 43 -3.831648 2 C s
68 -3.805304 3 C s 41 -3.580454 2 C py
73 -2.876641 3 C px 45 2.416673 2 C py
Vector 62 Occ=0.000000D+00 E= 8.576861D-01
MO Center= -1.4D+00, 3.8D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.696960 6 H pz 96 0.678870 4 H py
106 -0.655818 5 H py 42 0.391217 2 C pz
86 -0.374159 3 C dyz 107 0.354622 5 H pz
97 0.334837 4 H pz 84 0.324711 3 C dxz
71 -0.221363 3 C pz 127 -0.158457 7 H pz
Vector 63 Occ=0.000000D+00 E= 9.142445D-01
MO Center= 1.0D+00, -9.6D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.141473 1 C s 69 3.766782 3 C px
40 -3.691537 2 C px 43 -3.417910 2 C s
44 2.914253 2 C px 70 2.234926 3 C py
39 1.942278 2 C s 72 -1.907488 3 C s
139 -1.829268 9 H s 11 -1.541450 1 C px
Vector 64 Occ=0.000000D+00 E= 9.324226D-01
MO Center= 1.2D-01, 1.1D-01, 1.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.191118 2 C pz 71 -1.127488 3 C pz
86 -0.909652 3 C dyz 147 0.834535 9 H pz
57 -0.622823 2 C dyz 17 0.547927 1 C pz
13 -0.542166 1 C pz 95 0.539945 4 H px
55 -0.524510 2 C dxz 99 0.495645 5 H s
Vector 65 Occ=0.000000D+00 E= 9.412071D-01
MO Center= 3.0D-01, -4.4D-02, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.900550 1 C s 72 6.304328 3 C s
40 5.822919 2 C px 39 -5.637794 2 C s
11 3.217657 1 C px 45 3.185213 2 C py
14 -1.916448 1 C s 120 -1.866329 7 H s
69 -1.618636 3 C px 43 -1.509002 2 C s
Vector 66 Occ=0.000000D+00 E= 1.006384D+00
MO Center= 2.8D-01, -3.5D-01, 4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.393860 1 C dyz 89 0.965703 4 H s
99 -0.967383 5 H s 137 -0.915858 8 H pz
71 0.888184 3 C pz 13 0.799043 1 C pz
86 -0.775085 3 C dyz 26 -0.763403 1 C dxz
147 -0.717767 9 H pz 57 0.638670 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.013088D+00
MO Center= 4.3D-01, 1.6D-01, 4.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.699650 2 C pz 71 -1.218091 3 C pz
127 -1.197876 7 H pz 137 0.842427 8 H pz
13 -0.789768 1 C pz 84 0.624206 3 C dxz
26 -0.604140 1 C dxz 28 0.469484 1 C dyz
90 -0.425280 4 H s 57 0.422087 2 C dyz
Vector 68 Occ=0.000000D+00 E= 1.054974D+00
MO Center= -4.9D-02, -5.7D-03, -2.8D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.994265 2 C s 10 -8.058048 1 C s
41 -4.504767 2 C py 35 -3.735775 2 C s
43 -2.811422 2 C s 6 2.707263 1 C s
68 -2.623018 3 C s 58 -2.388122 2 C dzz
72 2.330428 3 C s 27 2.216332 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.096245D+00
MO Center= -7.7D-01, 3.5D-02, -8.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.240443 2 C s 72 -6.455875 3 C s
14 -4.459633 1 C s 39 -3.859932 2 C s
45 -3.867521 2 C py 12 -3.563893 1 C py
16 2.478786 1 C py 68 -2.432624 3 C s
41 2.332848 2 C py 111 2.299030 6 H s
Vector 70 Occ=0.000000D+00 E= 1.106851D+00
MO Center= -2.2D-01, -1.6D-01, -1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.587624 1 C pz 89 1.762625 4 H s
99 -1.756399 5 H s 28 1.556910 1 C dyz
86 1.497346 3 C dyz 84 -1.380368 3 C dxz
42 -1.370335 2 C pz 17 -1.071214 1 C pz
26 -0.914903 1 C dxz 91 -0.685041 4 H s
Vector 71 Occ=0.000000D+00 E= 1.135428D+00
MO Center= 2.5D-02, -2.3D-01, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.297463 1 C s 43 -5.636706 2 C s
68 4.247887 3 C s 40 -3.802773 2 C px
70 3.666066 3 C py 44 2.805870 2 C px
41 2.711390 2 C py 35 -2.353261 2 C s
12 -2.121414 1 C py 10 -2.085905 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161862D+00
MO Center= -3.4D-01, -6.9D-02, -3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.830724 1 C pz 84 1.472413 3 C dxz
26 1.254215 1 C dxz 55 1.017146 2 C dxz
90 0.915941 4 H s 100 -0.917600 5 H s
42 -0.897558 2 C pz 147 -0.778537 9 H pz
117 -0.760454 6 H pz 91 -0.709128 4 H s
Vector 73 Occ=0.000000D+00 E= 1.174409D+00
MO Center= -8.8D-01, 2.3D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.187687 2 C s 72 -5.384789 3 C s
10 -4.876913 1 C s 11 -3.962597 1 C px
35 2.836514 2 C s 56 2.462090 2 C dyy
64 -2.348999 3 C s 14 -2.280470 1 C s
41 -2.133913 2 C py 53 1.825280 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.194802D+00
MO Center= -2.8D-01, 1.2D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.562075 1 C s 68 4.303511 3 C s
12 -2.800173 1 C py 39 -2.779511 2 C s
64 -2.194826 3 C s 45 2.167296 2 C py
82 -1.991004 3 C dxx 120 -1.864746 7 H s
72 1.766899 3 C s 14 1.727173 1 C s
Vector 75 Occ=0.000000D+00 E= 1.245144D+00
MO Center= -3.0D-01, 1.0D-01, -3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.035580 3 C dyz 13 -1.764540 1 C pz
55 -1.476565 2 C dxz 57 1.423524 2 C dyz
26 1.384840 1 C dxz 99 0.925466 5 H s
117 0.885512 6 H pz 89 -0.852798 4 H s
71 0.630237 3 C pz 84 -0.581480 3 C dxz
Vector 76 Occ=0.000000D+00 E= 1.248840D+00
MO Center= 3.3D-01, 2.7D-02, 3.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.832165 3 C s 64 -4.318485 3 C s
39 -4.066123 2 C s 69 -3.220463 3 C px
85 -2.932595 3 C dyy 87 -2.799622 3 C dzz
82 -2.737841 3 C dxx 41 2.667000 2 C py
10 -2.442532 1 C s 29 2.053167 1 C dzz
Vector 77 Occ=0.000000D+00 E= 1.297904D+00
MO Center= 3.3D-01, -1.1D-01, 4.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.958868 3 C s 72 -7.451963 3 C s
10 -6.312823 1 C s 43 5.943168 2 C s
39 -5.214964 2 C s 40 -3.443399 2 C px
11 -3.355608 1 C px 70 3.169973 3 C py
41 2.531326 2 C py 35 2.248900 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302272D+00
MO Center= -3.7D-01, 7.7D-01, -6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.214827 1 C s 40 7.387644 2 C px
72 6.858268 3 C s 68 -6.517029 3 C s
43 -4.780331 2 C s 70 -2.217382 3 C py
11 2.202202 1 C px 41 -2.194390 2 C py
44 -2.006779 2 C px 45 1.900546 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386612D+00
MO Center= -8.1D-03, 3.5D-02, 1.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.373855 2 C s 43 -17.894767 2 C s
72 13.927706 3 C s 68 -8.523848 3 C s
41 -4.476283 2 C py 35 -4.145039 2 C s
58 -3.703174 2 C dzz 45 3.355880 2 C py
56 -3.023297 2 C dyy 74 2.988512 3 C py
Vector 80 Occ=0.000000D+00 E= 1.391159D+00
MO Center= -5.1D-01, 4.8D-01, -6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.539456 1 C pz 57 1.933367 2 C dyz
100 -1.756386 5 H s 90 1.742597 4 H s
84 -1.620310 3 C dxz 99 -1.544166 5 H s
89 1.523660 4 H s 9 1.358773 1 C pz
97 1.039782 4 H pz 55 0.989722 2 C dxz
Vector 81 Occ=0.000000D+00 E= 1.412178D+00
MO Center= -4.4D-01, 1.7D-01, -5.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.723391 3 C s 43 -4.728566 2 C s
10 -3.185271 1 C s 109 -2.923754 6 H s
44 -2.871348 2 C px 27 2.741532 1 C dyy
6 2.359539 1 C s 74 2.364226 3 C py
12 -2.305872 1 C py 24 2.118042 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.426794D+00
MO Center= 3.7D-01, 1.0D-01, 4.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.405846 3 C s 72 -4.649506 3 C s
43 4.196055 2 C s 70 3.872605 3 C py
41 3.659335 2 C py 10 -2.578622 1 C s
83 -2.473978 3 C dxy 39 -2.295407 2 C s
129 2.185167 8 H s 40 -1.940111 2 C px
Vector 83 Occ=0.000000D+00 E= 1.442124D+00
MO Center= -8.4D-01, 9.2D-02, -8.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.396828 1 C dyz 89 2.470763 4 H s
99 -2.376432 5 H s 57 -2.284815 2 C dyz
13 1.952737 1 C pz 55 1.536021 2 C dxz
86 -1.399255 3 C dyz 9 1.136636 1 C pz
26 1.104064 1 C dxz 117 1.097486 6 H pz
Vector 84 Occ=0.000000D+00 E= 1.450643D+00
MO Center= -3.9D-01, -2.8D-01, -4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.555030 1 C s 39 -7.170009 2 C s
72 -5.201208 3 C s 43 4.817251 2 C s
29 -4.733267 1 C dzz 6 -4.221810 1 C s
68 3.702177 3 C s 24 -3.518879 1 C dxx
44 2.441773 2 C px 99 2.315258 5 H s
Vector 85 Occ=0.000000D+00 E= 1.478517D+00
MO Center= 5.4D-01, -4.1D-01, 7.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.652470 3 C s 10 9.084154 1 C s
72 -7.279310 3 C s 39 -6.429675 2 C s
85 -4.790007 3 C dyy 64 -4.169313 3 C s
35 3.650044 2 C s 6 -3.553963 1 C s
27 -3.090601 1 C dyy 82 -3.004615 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511836D+00
MO Center= 6.0D-01, -1.1D+00, 1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.152166 1 C s 68 7.294169 3 C s
43 -6.449625 2 C s 44 5.977555 2 C px
130 -3.875899 8 H s 10 3.535310 1 C s
39 -3.528361 2 C s 73 -3.244393 3 C px
45 3.040366 2 C py 121 -2.871264 7 H s
Vector 87 Occ=0.000000D+00 E= 1.523889D+00
MO Center= -3.2D-01, 3.0D-01, -4.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.217283 1 C dxz 55 2.751251 2 C dxz
89 -2.602684 4 H s 99 2.576824 5 H s
13 -1.826482 1 C pz 84 -1.528364 3 C dxz
28 -1.414574 1 C dyz 9 -1.339995 1 C pz
86 -1.254775 3 C dyz 97 -1.254297 4 H pz
Vector 88 Occ=0.000000D+00 E= 1.529843D+00
MO Center= 9.4D-01, 2.9D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.321003 2 C s 39 10.225831 2 C s
14 7.677158 1 C s 72 6.251470 3 C s
45 5.570194 2 C py 73 -5.073768 3 C px
44 4.646853 2 C px 120 -4.548304 7 H s
121 -3.096278 7 H s 140 2.935708 9 H s
Vector 89 Occ=0.000000D+00 E= 1.558103D+00
MO Center= -5.6D-01, -6.6D-02, -5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.091291 1 C s 43 -8.343047 2 C s
10 7.843705 1 C s 72 3.876402 3 C s
39 3.013322 2 C s 110 -2.897817 6 H s
129 2.576939 8 H s 68 -2.521832 3 C s
139 -2.480391 9 H s 24 -2.199190 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.597140D+00
MO Center= -8.7D-01, 1.6D-01, -9.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.454189 1 C s 72 -8.017317 3 C s
6 6.219224 1 C s 27 4.223242 1 C dyy
10 -3.682973 1 C s 29 3.556148 1 C dzz
89 -3.218335 4 H s 99 -3.210489 5 H s
45 -3.011318 2 C py 11 -2.886767 1 C px
Vector 91 Occ=0.000000D+00 E= 1.725860D+00
MO Center= -2.4D-01, 5.0D-01, -3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.172904 1 C s 43 -5.178905 2 C s
54 5.161552 2 C dxy 25 4.491125 1 C dxy
10 -4.078734 1 C s 39 4.061736 2 C s
109 -3.508021 6 H s 56 -3.010201 2 C dyy
6 2.967235 1 C s 64 2.796953 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860226D+00
MO Center= 1.8D-01, 3.8D-02, 2.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.652316 7 H s 56 -6.927145 2 C dyy
82 6.428715 3 C dxx 10 -6.328164 1 C s
139 -6.264944 9 H s 54 -5.587522 2 C dxy
72 -3.922351 3 C s 43 3.769119 2 C s
35 -3.738579 2 C s 64 2.602906 3 C s
Vector 93 Occ=0.000000D+00 E= 1.999949D+00
MO Center= 3.9D-01, -2.5D-02, 4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.625115 3 C s 14 6.591454 1 C s
53 -6.590476 2 C dxx 129 -6.308991 8 H s
6 6.141353 1 C s 10 -5.978636 1 C s
85 5.913642 3 C dyy 43 -5.584533 2 C s
82 5.570519 3 C dxx 35 -4.868633 2 C s
Vector 94 Occ=0.000000D+00 E= 2.572649D+00
MO Center= -9.3D-01, 4.2D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.407323 4 H s 99 -2.404404 5 H s
13 1.548537 1 C pz 17 -1.070380 1 C pz
88 -0.980632 4 H s 98 0.979977 5 H s
91 -0.806960 4 H s 101 0.809727 5 H s
9 0.751553 1 C pz 97 0.673369 4 H pz
Vector 95 Occ=0.000000D+00 E= 2.684913D+00
MO Center= -1.0D+00, -1.7D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.706433 2 C s 109 3.745830 6 H s
68 -3.608120 3 C s 10 -3.014703 1 C s
139 -2.857223 9 H s 12 2.402956 1 C py
82 2.377880 3 C dxx 35 -2.106824 2 C s
41 -2.079626 2 C py 64 2.057631 3 C s
Vector 96 Occ=0.000000D+00 E= 2.741840D+00
MO Center= 5.4D-01, 6.8D-02, 5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.267698 7 H s 129 -3.349526 8 H s
39 3.144050 2 C s 35 -2.856383 2 C s
56 -2.698551 2 C dyy 68 -2.326508 3 C s
72 2.205599 3 C s 64 2.116373 3 C s
41 -2.070017 2 C py 6 1.945109 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761637D+00
MO Center= 3.1D-01, 9.5D-02, 3.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.495740 5 H s 89 1.388380 4 H s
38 1.109189 2 C pz 67 0.958738 3 C pz
34 -0.906025 2 C pz 13 0.897478 1 C pz
26 -0.794870 1 C dxz 63 -0.777715 3 C pz
42 -0.659421 2 C pz 9 0.644930 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.810968D+00
MO Center= 4.7D-01, -2.6D-01, 6.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.384199 3 C s 139 3.501702 9 H s
14 -3.365596 1 C s 129 3.296439 8 H s
43 -2.726888 2 C s 68 -2.450759 3 C s
45 2.163283 2 C py 89 -2.153178 4 H s
99 -2.133670 5 H s 41 -1.856743 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898583D+00
MO Center= 7.2D-01, -3.3D-01, 9.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.284452 2 C pz 67 -1.256489 3 C pz
63 0.893205 3 C pz 34 -0.859674 2 C pz
86 -0.748199 3 C dyz 84 0.570332 3 C dxz
57 -0.548718 2 C dyz 26 -0.519170 1 C dxz
80 0.402204 3 C dyz 71 0.363039 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.940527D+00
MO Center= 6.5D-01, -4.1D-01, 8.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.967654 9 H s 69 -2.936803 3 C px
6 -2.685163 1 C s 109 2.581585 6 H s
39 -2.383693 2 C s 53 2.115800 2 C dxx
35 1.993268 2 C s 64 -1.918180 3 C s
119 -1.862507 7 H s 40 1.831790 2 C px
Vector 101 Occ=0.000000D+00 E= 3.051298D+00
MO Center= -3.0D-01, 7.9D-02, -2.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.081246 1 C s 43 -4.749557 2 C s
129 3.856683 8 H s 64 -3.752141 3 C s
6 -3.331104 1 C s 99 3.328482 5 H s
89 3.282895 4 H s 85 -3.002662 3 C dyy
109 2.767440 6 H s 82 -2.558796 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113802D+00
MO Center= -2.8D-01, 2.4D-01, -3.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.810708 4 H s 99 -1.773410 5 H s
13 1.425872 1 C pz 28 0.885398 1 C dyz
78 -0.816339 3 C dxz 51 -0.806476 2 C dyz
9 0.719247 1 C pz 22 -0.628146 1 C dyz
57 0.589669 2 C dyz 26 -0.558912 1 C dxz
Vector 103 Occ=0.000000D+00 E= 3.154293D+00
MO Center= -2.1D-01, 2.5D-02, -2.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.171197 1 C s 119 -1.892839 7 H s
99 -1.789874 5 H s 89 -1.633752 4 H s
40 1.516564 2 C px 53 1.507580 2 C dxx
35 1.492817 2 C s 39 -1.294153 2 C s
12 1.228386 1 C py 139 1.138794 9 H s
Vector 104 Occ=0.000000D+00 E= 3.158552D+00
MO Center= 6.2D-01, -4.3D-01, 8.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.269932 3 C dyz 26 1.052201 1 C dxz
89 -0.919165 4 H s 49 0.852728 2 C dxz
13 -0.776446 1 C pz 86 -0.706467 3 C dyz
78 0.595477 3 C dxz 99 0.594715 5 H s
84 -0.514450 3 C dxz 57 0.510581 2 C dyz
Vector 105 Occ=0.000000D+00 E= 3.172968D+00
MO Center= 3.9D-01, -2.3D-01, 5.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.326849 3 C s 68 -2.144682 3 C s
43 2.130871 2 C s 82 1.913141 3 C dxx
139 -1.873156 9 H s 54 1.625244 2 C dxy
72 -1.418801 3 C s 39 -1.404396 2 C s
83 1.242825 3 C dxy 87 1.106606 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.214223D+00
MO Center= -4.0D-02, 1.5D-01, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.252323 1 C s 40 3.330942 2 C px
119 -2.476107 7 H s 41 2.079850 2 C py
109 -2.007503 6 H s 70 -1.698869 3 C py
14 -1.554934 1 C s 69 -1.555784 3 C px
11 1.386756 1 C px 85 -1.224501 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.219007D+00
MO Center= -3.5D-01, 1.2D-01, -5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.136506 1 C dxz 28 -1.084039 1 C dyz
99 0.973017 5 H s 78 -0.927439 3 C dxz
20 -0.912467 1 C dxz 57 0.767352 2 C dyz
89 -0.766595 4 H s 22 0.610971 1 C dyz
51 -0.571631 2 C dyz 10 -0.541132 1 C s
Vector 108 Occ=0.000000D+00 E= 3.241615D+00
MO Center= -1.9D-01, -7.4D-02, -1.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.634904 3 C s 43 -2.852615 2 C s
41 2.174949 2 C py 25 -1.953841 1 C dxy
72 1.856791 3 C s 69 -1.808307 3 C px
14 1.767350 1 C s 39 -1.483539 2 C s
83 -1.484624 3 C dxy 109 1.489217 6 H s
Vector 109 Occ=0.000000D+00 E= 3.392272D+00
MO Center= 4.2D-01, -2.5D-01, 5.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.088276 1 C s 40 4.964014 2 C px
72 4.666169 3 C s 39 -3.051849 2 C s
11 2.759909 1 C px 43 -2.772456 2 C s
45 2.389085 2 C py 68 -2.239167 3 C s
70 -1.812934 3 C py 119 -1.790533 7 H s
Vector 110 Occ=0.000000D+00 E= 3.414970D+00
MO Center= -1.7D-01, 2.8D-01, -2.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.074310 1 C pz 57 1.064667 2 C dyz
26 -1.016266 1 C dxz 49 -1.014347 2 C dxz
55 0.787189 2 C dxz 28 -0.763551 1 C dyz
22 0.731864 1 C dyz 51 -0.721730 2 C dyz
84 -0.695849 3 C dxz 99 -0.598584 5 H s
Vector 111 Occ=0.000000D+00 E= 3.444192D+00
MO Center= 6.7D-02, 1.2D-01, 6.2D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.193525 3 C s 68 -4.034417 3 C s
43 -3.792017 2 C s 44 -2.662514 2 C px
89 2.517266 4 H s 99 2.492695 5 H s
41 -2.376299 2 C py 6 -2.316638 1 C s
39 2.149118 2 C s 74 1.983158 3 C py
Vector 112 Occ=0.000000D+00 E= 3.483017D+00
MO Center= 1.2D-01, -2.4D-01, 2.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.028888 9 H s 64 -1.840193 3 C s
65 -1.841733 3 C px 82 -1.764891 3 C dxx
145 -1.626641 9 H px 25 1.545162 1 C dxy
14 -1.357951 1 C s 41 -1.335071 2 C py
39 1.312804 2 C s 72 1.012683 3 C s
Vector 113 Occ=0.000000D+00 E= 3.528285D+00
MO Center= -3.4D-01, 2.3D-01, -4.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.674094 1 C dxz 55 1.545239 2 C dxz
28 1.384931 1 C dyz 13 1.355384 1 C pz
42 -1.088068 2 C pz 20 -1.006084 1 C dxz
22 -0.942082 1 C dyz 49 -0.767494 2 C dxz
84 -0.770100 3 C dxz 78 0.690661 3 C dxz
Vector 114 Occ=0.000000D+00 E= 3.538710D+00
MO Center= -1.7D-01, 2.4D-02, -1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.456774 6 H s 129 -3.400036 8 H s
64 3.186705 3 C s 85 2.350163 3 C dyy
139 -2.076475 9 H s 8 1.994564 1 C py
68 -1.921455 3 C s 12 1.783874 1 C py
82 1.756097 3 C dxx 6 -1.737959 1 C s
Vector 115 Occ=0.000000D+00 E= 3.586484D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.380097 5 H s 9 3.351872 1 C pz
89 3.347372 4 H s 28 2.849211 1 C dyz
13 2.524887 1 C pz 5 -1.308770 1 C pz
26 -1.229611 1 C dxz 97 1.190205 4 H pz
107 0.977345 5 H pz 105 -0.886304 5 H px
Vector 116 Occ=0.000000D+00 E= 3.604575D+00
MO Center= 1.3D-01, -2.9D-02, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.140580 2 C s 43 -2.763316 2 C s
119 -2.302905 7 H s 53 2.139703 2 C dxx
11 -1.945695 1 C px 66 -1.914506 3 C py
35 1.831493 2 C s 14 1.595431 1 C s
109 -1.530975 6 H s 70 -1.514625 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667961D+00
MO Center= -1.4D-01, -8.8D-03, -1.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.850181 2 C s 43 -4.640116 2 C s
64 -4.363085 3 C s 129 4.176166 8 H s
85 -3.581790 3 C dyy 53 3.119616 2 C dxx
139 3.019825 9 H s 82 -2.944948 3 C dxx
14 2.718975 1 C s 109 2.665761 6 H s
Vector 118 Occ=0.000000D+00 E= 3.674749D+00
MO Center= 4.4D-01, -8.4D-02, 5.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.292150 2 C dxz 57 -1.267652 2 C dyz
51 1.098420 2 C dyz 49 -1.087174 2 C dxz
86 -1.066125 3 C dyz 80 0.910220 3 C dyz
71 -0.786649 3 C pz 26 0.724410 1 C dxz
28 0.687910 1 C dyz 42 0.512042 2 C pz
Vector 119 Occ=0.000000D+00 E= 3.748183D+00
MO Center= 1.7D-01, 7.9D-02, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.855265 2 C dxy 83 -3.331364 3 C dxy
72 -2.800104 3 C s 14 2.479666 1 C s
37 2.375257 2 C py 119 -2.270714 7 H s
66 2.147456 3 C py 129 1.975443 8 H s
25 1.845949 1 C dxy 68 1.783241 3 C s
Vector 120 Occ=0.000000D+00 E= 3.799319D+00
MO Center= -1.4D+00, 3.8D-01, -1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.698049 6 H pz 93 -0.625163 4 H py
103 0.601263 5 H py 117 -0.537038 6 H pz
96 0.465506 4 H py 106 -0.452680 5 H py
57 0.438038 2 C dyz 104 -0.391638 5 H pz
94 -0.357439 4 H pz 51 -0.333521 2 C dyz
Vector 121 Occ=0.000000D+00 E= 3.812303D+00
MO Center= 7.8D-02, -1.8D-01, 1.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.669688 8 H s 139 2.526571 9 H s
14 2.334886 1 C s 44 2.292221 2 C px
6 -2.139997 1 C s 40 -2.146545 2 C px
83 -2.093348 3 C dxy 29 -2.017807 1 C dzz
56 -1.891785 2 C dyy 65 -1.637626 3 C px
Vector 122 Occ=0.000000D+00 E= 3.828845D+00
MO Center= 3.8D-01, -2.7D-01, 5.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.666795 7 H s 139 -4.388200 9 H s
82 4.043946 3 C dxx 54 -3.451268 2 C dxy
56 -3.365674 2 C dyy 65 2.224618 3 C px
37 -1.866299 2 C py 35 -1.843809 2 C s
68 -1.764368 3 C s 145 1.518539 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935263D+00
MO Center= 7.7D-01, 6.3D-02, 8.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.705855 7 H pz 55 0.675319 2 C dxz
144 0.655326 9 H pz 127 -0.569206 7 H pz
134 0.508168 8 H pz 49 -0.504844 2 C dxz
86 -0.473565 3 C dyz 147 -0.460544 9 H pz
137 -0.451339 8 H pz 80 0.369664 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.944953D+00
MO Center= -9.0D-01, 1.7D-01, -1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.882764 1 C dxz 9 -0.699960 1 C pz
92 -0.667934 4 H px 102 0.608657 5 H px
134 0.603144 8 H pz 20 -0.569268 1 C dxz
99 0.510629 5 H s 89 -0.504753 4 H s
107 -0.491675 5 H pz 95 0.483150 4 H px
Vector 125 Occ=0.000000D+00 E= 3.995275D+00
MO Center= 1.4D+00, -4.8D-01, 1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.942142 3 C dxz 144 -0.930823 9 H pz
78 0.912213 3 C dxz 147 0.830208 9 H pz
55 0.446121 2 C dxz 86 -0.423141 3 C dyz
57 0.400260 2 C dyz 127 -0.381490 7 H pz
124 0.374125 7 H pz 80 0.335407 3 C dyz
Vector 126 Occ=0.000000D+00 E= 3.996274D+00
MO Center= 7.3D-01, -5.3D-01, 8.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.711890 2 C s 14 -1.834740 1 C s
10 -1.282767 1 C s 72 -1.161379 3 C s
56 1.068470 2 C dyy 53 -0.959036 2 C dxx
143 -0.866162 9 H py 12 0.848673 1 C py
54 0.759194 2 C dxy 110 0.754929 6 H s
Vector 127 Occ=0.000000D+00 E= 4.009687D+00
MO Center= -6.4D-01, 3.5D-01, -8.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.198884 3 C s 43 -2.782517 2 C s
45 2.144009 2 C py 68 -1.975426 3 C s
40 1.692992 2 C px 10 1.656476 1 C s
39 1.657216 2 C s 54 -1.614929 2 C dxy
73 -1.304235 3 C px 56 -1.221206 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.018512D+00
MO Center= 3.8D-01, -5.7D-02, 4.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.806307 2 C dyz 124 0.755523 7 H pz
134 -0.741562 8 H pz 127 -0.691023 7 H pz
51 -0.661185 2 C dyz 137 0.625217 8 H pz
86 0.566737 3 C dyz 28 -0.543641 1 C dyz
80 -0.525079 3 C dyz 9 -0.361377 1 C pz
Vector 129 Occ=0.000000D+00 E= 4.055906D+00
MO Center= -4.8D-01, 1.8D-01, -5.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.309434 1 C s 39 -3.105516 2 C s
72 -3.043140 3 C s 68 1.524712 3 C s
129 -1.510802 8 H s 36 -1.305155 2 C px
109 -1.269995 6 H s 119 1.267414 7 H s
44 1.232932 2 C px 7 -1.176505 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114285D+00
MO Center= -1.3D+00, 3.9D-02, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.952060 1 C dyz 114 0.929393 6 H pz
13 0.921644 1 C pz 117 -0.908287 6 H pz
22 0.625110 1 C dyz 9 -0.583454 1 C pz
20 0.560833 1 C dxz 26 -0.535034 1 C dxz
42 -0.417491 2 C pz 93 0.412032 4 H py
Vector 131 Occ=0.000000D+00 E= 4.131055D+00
MO Center= -1.3D+00, 7.6D-01, -1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.383759 2 C s 12 1.194309 1 C py
119 1.101116 7 H s 10 -1.013698 1 C s
72 -1.017436 3 C s 54 -0.951118 2 C dxy
27 0.921263 1 C dyy 41 -0.837257 2 C py
56 -0.718402 2 C dyy 96 -0.708080 4 H py
Vector 132 Occ=0.000000D+00 E= 4.152803D+00
MO Center= -3.7D-01, -9.9D-02, -3.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.473797 2 C s 119 3.400631 7 H s
43 -3.206601 2 C s 10 -2.926117 1 C s
56 -2.886672 2 C dyy 14 2.816306 1 C s
35 -2.470878 2 C s 82 1.989872 3 C dxx
64 1.862528 3 C s 54 -1.844394 2 C dxy
Vector 133 Occ=0.000000D+00 E= 4.202096D+00
MO Center= 5.7D-01, -5.2D-01, 8.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.769473 3 C s 39 -3.441939 2 C s
72 -3.217581 3 C s 43 3.006239 2 C s
64 -1.973933 3 C s 70 1.854023 3 C py
10 -1.680620 1 C s 40 -1.611719 2 C px
35 1.579848 2 C s 56 1.561511 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.271563D+00
MO Center= -3.7D-01, 6.8D-01, -6.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.635367 3 C s 39 -3.158982 2 C s
41 2.376599 2 C py 14 2.028646 1 C s
72 -1.865931 3 C s 53 1.856491 2 C dxx
85 -1.573142 3 C dyy 54 -1.291793 2 C dxy
10 1.244860 1 C s 129 1.194726 8 H s
Vector 135 Occ=0.000000D+00 E= 4.443719D+00
MO Center= 2.7D-03, 5.3D-02, 1.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.666529 1 C s 39 3.208830 2 C s
139 2.764192 9 H s 43 -2.544360 2 C s
68 -2.312830 3 C s 119 -2.182671 7 H s
82 -2.095732 3 C dxx 129 1.798137 8 H s
54 1.340175 2 C dxy 64 -1.315323 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643278D+00
MO Center= 7.3D-01, -3.4D-01, 9.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.355840 1 C s 43 -3.776071 2 C s
129 -2.445287 8 H s 85 2.024640 3 C dyy
53 -2.009155 2 C dxx 44 1.928701 2 C px
68 1.928260 3 C s 35 -1.917018 2 C s
139 -1.875988 9 H s 6 1.716236 1 C s
Vector 137 Occ=0.000000D+00 E= 4.914013D+00
MO Center= 6.2D-02, 3.6D-01, -2.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.243094 1 C s 53 -2.171569 2 C dxx
10 -1.910273 1 C s 139 -1.912209 9 H s
24 1.739931 1 C dxx 7 1.665109 1 C px
36 1.531949 2 C px 82 1.426991 3 C dxx
64 1.413798 3 C s 29 1.377582 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.049842D+00
MO Center= -1.4D+00, 7.1D-01, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.412340 1 C pz 22 1.208523 1 C dyz
20 -0.929048 1 C dxz 89 0.865325 4 H s
99 -0.869000 5 H s 94 0.770786 4 H pz
104 0.667935 5 H pz 90 -0.543600 4 H s
100 0.544653 5 H s 55 0.469663 2 C dxz
Vector 139 Occ=0.000000D+00 E= 5.063856D+00
MO Center= 3.7D-01, -7.4D-01, 6.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.845981 2 C px 14 1.812016 1 C s
73 -1.243962 3 C px 66 1.189529 3 C py
130 -1.120560 8 H s 74 -1.014455 3 C py
140 0.944343 9 H s 77 -0.824272 3 C dxy
133 0.786630 8 H py 121 -0.779070 7 H s
Vector 140 Occ=0.000000D+00 E= 5.184478D+00
MO Center= 3.8D-01, -8.4D-02, 4.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.037782 2 C s 54 -2.769570 2 C dxy
37 -2.632945 2 C py 66 -2.386498 3 C py
72 -2.359557 3 C s 119 2.129565 7 H s
83 1.828146 3 C dxy 139 -1.593660 9 H s
39 -1.554558 2 C s 65 1.537928 3 C px
Vector 141 Occ=0.000000D+00 E= 5.224925D+00
MO Center= -3.7D-01, -3.8D-02, -3.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.622294 2 C dyy 119 -2.345349 7 H s
82 -2.084420 3 C dxx 54 2.061286 2 C dxy
35 1.635533 2 C s 72 1.634876 3 C s
43 -1.506954 2 C s 8 1.423480 1 C py
45 1.394182 2 C py 64 -1.383495 3 C s
Vector 142 Occ=0.000000D+00 E= 8.655433D+00
MO Center= 7.0D-01, -2.1D-01, 8.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.398274 2 C s 64 -5.379769 3 C s
39 -4.750174 2 C s 35 -4.429878 2 C s
68 -3.485643 3 C s 14 -2.771115 1 C s
72 -2.434226 3 C s 76 2.295419 3 C dxx
79 2.266213 3 C dyy 81 2.271848 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812805D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.167531 1 C s 6 6.663911 1 C s
21 -3.165407 1 C dyy 23 -3.174970 1 C dzz
18 -3.131259 1 C dxx 27 -2.503995 1 C dyy
24 -2.396201 1 C dxx 29 -2.401208 1 C dzz
43 -2.264140 2 C s 14 1.893002 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948669D+00
MO Center= 6.2D-01, -1.6D-01, 7.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.762236 2 C s 68 -5.899668 3 C s
35 4.404503 2 C s 64 -4.259741 3 C s
43 -3.772883 2 C s 72 3.786955 3 C s
50 -2.317500 2 C dyy 52 -2.307190 2 C dzz
47 -2.273500 2 C dxx 79 2.192582 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465913D+01
MO Center= 6.8D-01, -2.6D-01, 8.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.239015 2 C s 64 -5.102424 3 C s
39 -4.993501 2 C s 68 -4.776464 3 C s
35 -3.391445 2 C s 14 -3.335213 1 C s
60 3.342470 3 C s 31 2.807852 2 C s
72 -2.254914 3 C s 53 2.008332 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532618D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.683905 1 C s 6 5.672184 1 C s
2 -4.379490 1 C s 39 -3.628971 2 C s
27 -2.771591 1 C dyy 23 -2.689868 1 C dzz
21 -2.669976 1 C dyy 18 -2.628340 1 C dxx
24 -2.614401 1 C dxx 29 -2.581623 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561379D+01
MO Center= 5.9D-01, -1.3D-01, 7.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.810229 2 C s 68 -6.676150 3 C s
43 -5.519687 2 C s 72 4.906140 3 C s
35 4.168611 2 C s 64 -3.648939 3 C s
31 -3.352219 2 C s 60 3.011113 3 C s
53 -2.489150 2 C dxx 58 -2.265314 2 C dzz
center of mass
--------------
x = 0.05101490 y = -0.00359894 z = 0.01070903
moments of inertia (a.u.)
------------------
69.387403929564 59.939315080274 -18.571907904381
59.939315080274 165.004504733523 8.399389276161
-18.571907904381 8.399389276161 218.720559656095
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137504 -0.062583 -0.062583 -0.012337
1 0 1 0 0.094373 0.045726 0.045726 0.002921
1 0 0 1 -0.018179 -0.067893 -0.067893 0.117608
2 2 0 0 -14.574903 -58.054314 -58.054314 101.533726
2 1 1 0 0.016408 17.918135 17.918135 -35.819861
2 1 0 1 0.199787 -5.746538 -5.746538 11.692862
2 0 2 0 -14.233566 -28.949166 -28.949166 43.664766
2 0 1 1 -0.072902 2.554580 2.554580 -5.182062
2 0 0 2 -16.394752 -11.664772 -11.664772 6.934793
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000020 0.000025 -0.000082
2 C 0.593646 0.664450 0.049419 -0.000023 -0.000019 0.000214
3 C 1.988119 -1.409976 0.268262 0.000035 0.000012 -0.000229
4 H -2.750500 1.669288 -2.017039 0.000051 0.000031 0.000016
5 H -3.115357 1.771482 1.272878 -0.000066 -0.000025 0.000008
6 H -3.014147 -1.179940 -0.289812 -0.000008 -0.000013 0.000044
7 H 1.530415 2.490029 0.088798 0.000007 0.000004 -0.000088
8 H 1.145213 -3.275529 0.240100 -0.000012 -0.000009 0.000060
9 H 4.017568 -1.316926 0.488313 -0.000004 -0.000006 0.000057
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.07 |
----------------------------------------
| WALL | 0.01 | 0.07 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -117.95309501 -4.3D-07 0.00005 0.00002 0.00037 0.00097 22.5
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49795 0.00001
2 Stretch 1 4 1.09276 -0.00001
3 Stretch 1 5 1.09284 0.00002
4 Stretch 1 6 1.08974 0.00002
5 Stretch 2 3 1.32777 0.00000
6 Stretch 2 7 1.08602 0.00001
7 Stretch 3 8 1.08340 0.00001
8 Stretch 3 9 1.08135 0.00000
9 Bend 1 2 3 125.30911 0.00001
10 Bend 1 2 7 116.00016 -0.00001
11 Bend 2 1 4 110.98048 -0.00004
12 Bend 2 1 5 111.05863 0.00005
13 Bend 2 1 6 111.53366 -0.00000
14 Bend 2 3 8 121.55626 -0.00000
15 Bend 2 3 9 121.58044 0.00000
16 Bend 3 2 7 118.69046 0.00000
17 Bend 4 1 5 106.60780 -0.00000
18 Bend 4 1 6 108.26664 0.00003
19 Bend 5 1 6 108.20559 -0.00003
20 Bend 8 3 9 116.86307 -0.00000
21 Torsion 1 2 3 8 -0.19081 -0.00004
22 Torsion 1 2 3 9 179.98681 0.00001
23 Torsion 3 2 1 4 -120.81685 0.00001
24 Torsion 3 2 1 5 120.78000 0.00001
25 Torsion 3 2 1 6 -0.00646 0.00002
26 Torsion 4 1 2 7 58.99116 -0.00002
27 Torsion 5 1 2 7 -59.41199 -0.00002
28 Torsion 6 1 2 7 179.80156 -0.00002
29 Torsion 7 2 3 8 -179.99410 -0.00001
30 Torsion 7 2 3 9 0.18352 0.00004
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -117.95309501 -4.3D-07 0.00005 0.00002 0.00037 0.00097 22.5
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49795 0.00001
2 Stretch 1 4 1.09276 -0.00001
3 Stretch 1 5 1.09284 0.00002
4 Stretch 1 6 1.08974 0.00002
5 Stretch 2 3 1.32777 0.00000
6 Stretch 2 7 1.08602 0.00001
7 Stretch 3 8 1.08340 0.00001
8 Stretch 3 9 1.08135 0.00000
9 Bend 1 2 3 125.30911 0.00001
10 Bend 1 2 7 116.00016 -0.00001
11 Bend 2 1 4 110.98048 -0.00004
12 Bend 2 1 5 111.05863 0.00005
13 Bend 2 1 6 111.53366 -0.00000
14 Bend 2 3 8 121.55626 -0.00000
15 Bend 2 3 9 121.58044 0.00000
16 Bend 3 2 7 118.69046 0.00000
17 Bend 4 1 5 106.60780 -0.00000
18 Bend 4 1 6 108.26664 0.00003
19 Bend 5 1 6 108.20559 -0.00003
20 Bend 8 3 9 116.86307 -0.00000
21 Torsion 1 2 3 8 -0.19081 -0.00004
22 Torsion 1 2 3 9 179.98681 0.00001
23 Torsion 3 2 1 4 -120.81685 0.00001
24 Torsion 3 2 1 5 120.78000 0.00001
25 Torsion 3 2 1 6 -0.00646 0.00002
26 Torsion 4 1 2 7 58.99116 -0.00002
27 Torsion 5 1 2 7 -59.41199 -0.00002
28 Torsion 6 1 2 7 179.80156 -0.00002
29 Torsion 7 2 3 8 -179.99410 -0.00001
30 Torsion 7 2 3 9 0.18352 0.00004
Geometry "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 -1.17443173 0.38080224 -0.13861914
2 C 6.0000 0.31414420 0.35161195 0.02615115
3 C 6.0000 1.05206755 -0.74612733 0.14195818
4 H 1.0000 -1.45550219 0.88334943 -1.06737129
5 H 1.0000 -1.64857609 0.93742803 0.67357792
6 H 1.0000 -1.59501780 -0.62439748 -0.15336194
7 H 1.0000 0.80986088 1.31766670 0.04698984
8 H 1.0000 0.60602077 -1.73333521 0.12705550
9 H 1.0000 2.12600568 -0.69688708 0.25840415
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8649483899
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0123374219 0.0029206163 0.1176077371
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49795 -0.00020
2 Stretch 1 4 1.09276 0.00039
3 Stretch 1 5 1.09284 -0.00025
4 Stretch 1 6 1.08974 0.00002
5 Stretch 2 3 1.32777 -0.00003
6 Stretch 2 7 1.08602 0.00009
7 Stretch 3 8 1.08340 0.00005
8 Stretch 3 9 1.08135 0.00007
9 Bend 1 2 3 125.30911 0.02008
10 Bend 1 2 7 116.00016 -0.02895
11 Bend 2 1 4 110.98048 -0.24788
12 Bend 2 1 5 111.05863 0.24596
13 Bend 2 1 6 111.53366 -0.00622
14 Bend 2 3 8 121.55626 -0.00800
15 Bend 2 3 9 121.58044 0.02190
16 Bend 3 2 7 118.69046 0.01087
17 Bend 4 1 5 106.60780 -0.01285
18 Bend 4 1 6 108.26664 -0.06223
19 Bend 5 1 6 108.20559 0.08455
20 Bend 8 3 9 116.86307 -0.01378
21 Torsion 1 2 3 8 -0.19081 -0.65444
22 Torsion 1 2 3 9 179.98681 -0.69670
23 Torsion 3 2 1 4 -120.81685 5.76535
24 Torsion 3 2 1 5 120.78000 5.78216
25 Torsion 3 2 1 6 -0.00646 5.51030
26 Torsion 4 1 2 7 58.99116 5.01533
27 Torsion 5 1 2 7 -59.41199 5.03214
28 Torsion 6 1 2 7 179.80156 4.76028
29 Torsion 7 2 3 8 -179.99410 0.11382
30 Torsion 7 2 3 9 0.18352 0.07156
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83072 | 1.49795
3 C | 2 C | 2.50912 | 1.32777
4 H | 1 C | 2.06503 | 1.09276
5 H | 1 C | 2.06518 | 1.09284
6 H | 1 C | 2.05931 | 1.08974
7 H | 2 C | 2.05227 | 1.08602
8 H | 3 C | 2.04733 | 1.08340
9 H | 3 C | 2.04346 | 1.08135
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 110.98
2 C | 1 C | 5 H | 111.06
2 C | 1 C | 6 H | 111.53
4 H | 1 C | 5 H | 106.61
4 H | 1 C | 6 H | 108.27
5 H | 1 C | 6 H | 108.21
1 C | 2 C | 3 C | 125.31
1 C | 2 C | 7 H | 116.00
3 C | 2 C | 7 H | 118.69
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.58
8 H | 3 C | 9 H | 116.86
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
Task times cpu: 22.1s wall: 22.1s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Time after variat. SCF: 23.2
Time prior to 1st pass: 23.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530950076 -1.89D+02 1.70D-07 1.56D-10 23.4
d= 0,ls=0.0,diis 2 -117.9530950075 3.36D-11 6.74D-08 4.24D-10 23.6
Total DFT energy = -117.953095007529
One electron energy = -297.145244698358
Coulomb energy = 126.835727985690
Exchange-Corr. energy = -18.508526684790
Nuclear repulsion energy = 70.864948389929
Numeric. integr. density = 23.999995066980
Total iterative time = 0.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017926D+01
MO Center= 3.1D-01, 3.5D-01, 2.6D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564833 2 C s 31 0.452872 2 C s
39 0.068690 2 C s 43 -0.057939 2 C s
72 0.035957 3 C s 35 0.029853 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016973D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452962 1 C s
10 0.059296 1 C s 6 0.035734 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016316D+01
MO Center= 1.1D+00, -7.5D-01, 1.4D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564851 3 C s 60 0.452961 3 C s
68 0.057688 3 C s 64 0.036863 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911327D-01
MO Center= 7.9D-02, 6.2D-02, 9.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343846 2 C s 64 0.256266 3 C s
6 0.252782 1 C s 39 0.139943 2 C s
31 -0.128674 2 C s 68 0.098095 3 C s
60 -0.096640 3 C s 2 -0.093500 1 C s
30 -0.086655 2 C s 10 0.079652 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898991D-01
MO Center= -2.6D-01, 1.2D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341902 1 C s 64 -0.307092 3 C s
10 0.148710 1 C s 2 -0.126098 1 C s
68 -0.118472 3 C s 36 -0.112059 2 C px
60 0.110478 3 C s 1 -0.084130 1 C s
89 0.082910 4 H s 99 0.082894 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579148D-01
MO Center= 3.8D-01, -8.1D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300898 2 C s 64 -0.232518 3 C s
119 0.140333 7 H s 39 0.132513 2 C s
6 -0.129943 1 C s 129 -0.116698 8 H s
66 0.115142 3 C py 118 0.114514 7 H s
68 -0.110288 3 C s 31 -0.101672 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717768D-01
MO Center= 4.5D-01, -6.8D-02, 5.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204350 3 C px 139 0.171831 9 H s
37 0.159084 2 C py 61 0.150997 3 C px
8 0.126853 1 C py 138 0.125209 9 H s
119 0.121910 7 H s 33 0.117628 2 C py
69 0.097587 3 C px 7 -0.091917 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268084D-01
MO Center= 2.2D-02, -3.9D-01, 1.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225991 3 C py 129 -0.182056 8 H s
36 0.175832 2 C px 62 0.166184 3 C py
7 -0.160298 1 C px 109 0.132815 6 H s
128 -0.125236 8 H s 32 0.123328 2 C px
37 -0.121102 2 C py 70 0.117747 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170767D-01
MO Center= -1.2D+00, 5.7D-01, -1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276387 1 C pz 5 0.197050 1 C pz
89 -0.195600 4 H s 99 0.195837 5 H s
13 0.165911 1 C pz 88 -0.137435 4 H s
98 0.137527 5 H s 38 0.107123 2 C pz
90 -0.089320 4 H s 100 0.089346 5 H s
Vector 10 Occ=2.000000D+00 E=-3.769928D-01
MO Center= -5.5D-01, 1.1D-01, -6.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.227079 1 C py 109 -0.181594 6 H s
4 0.163701 1 C py 65 -0.152730 3 C px
12 0.150366 1 C py 37 -0.133089 2 C py
108 -0.124738 6 H s 89 0.122936 4 H s
99 0.122618 5 H s 139 -0.117119 9 H s
Vector 11 Occ=2.000000D+00 E=-3.501794D-01
MO Center= 3.5D-01, -6.0D-02, 4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178058 1 C px 119 -0.176233 7 H s
36 -0.170706 2 C px 129 -0.146113 8 H s
139 0.138432 9 H s 118 -0.130342 7 H s
37 -0.127206 2 C py 3 0.123187 1 C px
65 0.123175 3 C px 32 -0.117124 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631325D-01
MO Center= 5.3D-01, -1.7D-01, 6.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274687 3 C pz 38 0.252814 2 C pz
71 0.236008 3 C pz 42 0.210026 2 C pz
63 0.183463 3 C pz 34 0.167423 2 C pz
89 0.094917 4 H s 99 -0.095006 5 H s
100 -0.079071 5 H s 9 -0.078554 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.691271D-03
MO Center= -6.1D-01, 5.3D-01, -8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.170927 1 C s 43 -3.723606 2 C s
72 2.464342 3 C s 44 1.838188 2 C px
121 -1.659286 7 H s 45 1.298786 2 C py
91 -1.032191 4 H s 101 -1.032108 5 H s
131 -1.031712 8 H s 111 -0.979757 6 H s
Vector 14 Occ=0.000000D+00 E= 8.940775D-04
MO Center= 5.7D-01, -3.2D-01, 8.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.861305 2 C pz 75 -0.812251 3 C pz
101 -0.471148 5 H s 91 0.457464 4 H s
42 0.427160 2 C pz 71 -0.357193 3 C pz
38 0.276363 2 C pz 67 -0.225254 3 C pz
34 0.184981 2 C pz 63 -0.152429 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.556952D-02
MO Center= 4.8D-01, 3.1D-01, 4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.071668 1 C s 121 2.226237 7 H s
43 -1.878517 2 C s 141 1.806924 9 H s
111 -1.646788 6 H s 72 -1.593678 3 C s
45 -0.831302 2 C py 73 -0.644866 3 C px
101 -0.641822 5 H s 91 -0.635901 4 H s
Vector 16 Occ=0.000000D+00 E= 1.733352D-02
MO Center= 4.9D-01, -1.1D+00, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.090228 3 C s 43 -4.400607 2 C s
131 -2.548598 8 H s 141 -1.147218 9 H s
91 1.020563 4 H s 101 1.014831 5 H s
121 0.982602 7 H s 73 -0.544997 3 C px
45 0.531009 2 C py 15 0.481034 1 C px
Vector 17 Occ=0.000000D+00 E= 3.505573D-02
MO Center= -1.3D+00, 1.5D+00, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.457969 4 H s 101 -3.466279 5 H s
17 1.595366 1 C pz 46 -0.495177 2 C pz
15 -0.179365 1 C px 71 0.153092 3 C pz
89 -0.093648 4 H s 99 0.093875 5 H s
9 0.083340 1 C pz 5 0.073450 1 C pz
Vector 18 Occ=0.000000D+00 E= 4.483014D-02
MO Center= 7.3D-01, -7.9D-02, 8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.685506 9 H s 121 5.357940 7 H s
131 4.312397 8 H s 73 3.810986 3 C px
45 -3.157935 2 C py 44 -2.835093 2 C px
74 2.241983 3 C py 43 -2.086747 2 C s
91 -1.527205 4 H s 101 -1.506532 5 H s
Vector 19 Occ=0.000000D+00 E= 5.575414D-02
MO Center= -9.3D-01, -1.1D+00, -6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.618060 6 H s 131 -4.111913 8 H s
72 -4.060822 3 C s 43 3.539058 2 C s
141 2.200656 9 H s 16 2.127792 1 C py
91 -2.123796 4 H s 101 -2.111124 5 H s
74 -1.860752 3 C py 45 -1.799315 2 C py
Vector 20 Occ=0.000000D+00 E= 7.865564D-02
MO Center= -4.3D-01, 1.4D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.329309 2 C s 72 -11.554185 3 C s
14 -7.717965 1 C s 45 -5.120312 2 C py
121 4.543120 7 H s 15 -3.300202 1 C px
16 3.150962 1 C py 73 2.750331 3 C px
44 -2.472514 2 C px 111 2.102848 6 H s
Vector 21 Occ=0.000000D+00 E= 8.756058D-02
MO Center= 6.0D-01, -4.6D-01, 7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.671862 5 H s 91 1.660387 4 H s
75 1.107752 3 C pz 17 0.630013 1 C pz
71 -0.500260 3 C pz 100 -0.257574 5 H s
90 0.250370 4 H s 73 -0.158513 3 C px
67 -0.154151 3 C pz 46 0.129463 2 C pz
Vector 22 Occ=0.000000D+00 E= 9.305511D-02
MO Center= -7.8D-01, -1.4D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.843943 1 C pz 46 -2.499078 2 C pz
91 2.062161 4 H s 101 -2.049376 5 H s
90 1.194853 4 H s 100 -1.185509 5 H s
75 0.654525 3 C pz 15 -0.474437 1 C px
13 0.230223 1 C pz 42 0.209925 2 C pz
Vector 23 Occ=0.000000D+00 E= 9.834107D-02
MO Center= -3.7D-01, 1.1D+00, -6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.267959 2 C s 14 -18.040834 1 C s
72 -11.964729 3 C s 45 -6.007048 2 C py
73 5.934104 3 C px 44 -5.684960 2 C px
121 5.376784 7 H s 15 -5.285725 1 C px
141 -4.776352 9 H s 131 3.741637 8 H s
Vector 24 Occ=0.000000D+00 E= 1.114626D-01
MO Center= 6.2D-01, -1.5D-01, 7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.565349 2 C s 14 -11.808109 1 C s
44 -5.708898 2 C px 72 -5.071034 3 C s
73 4.610950 3 C px 74 -2.650098 3 C py
111 2.400459 6 H s 121 2.389746 7 H s
45 -2.100072 2 C py 141 -2.025212 9 H s
Vector 25 Occ=0.000000D+00 E= 1.217942D-01
MO Center= -8.6D-01, 5.4D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.373204 1 C s 72 4.394570 3 C s
43 -3.831087 2 C s 111 -3.572755 6 H s
44 3.458543 2 C px 45 2.716335 2 C py
91 -2.576824 4 H s 101 -2.573451 5 H s
141 -2.264186 9 H s 121 -2.190196 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377632D-01
MO Center= 3.0D-01, 1.0D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.975720 1 C s 72 -14.756440 3 C s
44 11.796020 2 C px 15 6.706949 1 C px
74 -6.044289 3 C py 121 -5.213911 7 H s
91 2.574904 4 H s 101 2.547861 5 H s
16 -2.521499 1 C py 131 -2.180114 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383169D-01
MO Center= 2.0D-01, -2.8D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.771483 1 C s 43 -7.049192 2 C s
72 -6.637730 3 C s 44 6.229154 2 C px
74 -4.978295 3 C py 131 -4.822008 8 H s
111 -3.635826 6 H s 121 3.097779 7 H s
15 2.898099 1 C px 141 2.255721 9 H s
Vector 28 Occ=0.000000D+00 E= 1.454788D-01
MO Center= -1.7D-01, 1.4D-01, -6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.578182 4 H s 101 -4.556574 5 H s
17 2.840064 1 C pz 46 2.234794 2 C pz
75 -2.051725 3 C pz 42 -0.559795 2 C pz
72 0.451775 3 C s 71 0.354589 3 C pz
100 -0.310802 5 H s 90 0.301680 4 H s
Vector 29 Occ=0.000000D+00 E= 1.458584D-01
MO Center= 9.0D-01, -1.6D+00, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.172398 3 C s 43 -7.155370 2 C s
131 -6.778274 8 H s 111 4.217094 6 H s
68 -3.296869 3 C s 44 3.055051 2 C px
141 -2.668122 9 H s 74 -2.535830 3 C py
15 2.208460 1 C px 16 1.537534 1 C py
Vector 30 Occ=0.000000D+00 E= 1.598340D-01
MO Center= 7.4D-01, 3.1D-01, 7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.044162 2 C py 72 11.095784 3 C s
73 -9.797925 3 C px 121 -9.620506 7 H s
14 -9.464109 1 C s 141 9.100887 9 H s
131 -5.931026 8 H s 43 4.343071 2 C s
15 -3.432141 1 C px 16 -3.003973 1 C py
Vector 31 Occ=0.000000D+00 E= 1.669941D-01
MO Center= -4.8D-01, 3.0D-02, -5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.577642 3 C s 43 -38.516425 2 C s
45 17.430539 2 C py 44 -16.597219 2 C px
74 14.696668 3 C py 14 -12.955287 1 C s
111 -10.978726 6 H s 16 -8.488161 1 C py
131 7.685197 8 H s 15 -4.885551 1 C px
Vector 32 Occ=0.000000D+00 E= 1.876835D-01
MO Center= -1.2D+00, 1.0D+00, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.748631 4 H s 101 -2.730302 5 H s
90 -2.347550 4 H s 100 2.334169 5 H s
13 -1.901203 1 C pz 17 1.265803 1 C pz
46 -1.167264 2 C pz 75 0.919471 3 C pz
42 0.562849 2 C pz 89 -0.426044 4 H s
Vector 33 Occ=0.000000D+00 E= 1.963689D-01
MO Center= 1.7D-01, -2.8D-01, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.869178 3 C s 43 -17.576723 2 C s
14 -7.069582 1 C s 73 -6.777110 3 C px
44 -5.799760 2 C px 45 4.908855 2 C py
141 4.277065 9 H s 131 -3.205199 8 H s
74 2.905474 3 C py 110 -2.459677 6 H s
Vector 34 Occ=0.000000D+00 E= 2.082940D-01
MO Center= 1.5D-01, -2.6D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.945156 1 C s 43 -26.787662 2 C s
44 16.762066 2 C px 15 10.271614 1 C px
74 -5.500907 3 C py 131 -4.068759 8 H s
68 3.870970 3 C s 72 -3.853736 3 C s
130 -3.526330 8 H s 45 -1.965546 2 C py
Vector 35 Occ=0.000000D+00 E= 2.246855D-01
MO Center= 3.3D-01, 4.2D-03, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.740249 2 C s 72 -58.691849 3 C s
45 -20.926122 2 C py 14 -19.435119 1 C s
74 -11.090699 3 C py 73 6.667436 3 C px
121 6.598075 7 H s 16 6.130883 1 C py
39 -4.441699 2 C s 15 -4.214710 1 C px
Vector 36 Occ=0.000000D+00 E= 2.614264D-01
MO Center= -3.1D-02, 2.5D-01, -9.8D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.421624 1 C s 44 15.314356 2 C px
72 -11.403306 3 C s 74 -7.010711 3 C py
121 -6.790888 7 H s 15 6.394315 1 C px
73 -6.353034 3 C px 131 -5.835479 8 H s
141 5.860314 9 H s 39 4.886557 2 C s
Vector 37 Occ=0.000000D+00 E= 2.913088D-01
MO Center= -1.2D+00, 2.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.338666 1 C s 72 -22.759847 3 C s
45 -8.809223 2 C py 10 7.750510 1 C s
73 6.954113 3 C px 90 -5.310149 4 H s
100 -5.308111 5 H s 39 -5.143463 2 C s
44 4.731513 2 C px 110 -4.421724 6 H s
Vector 38 Occ=0.000000D+00 E= 3.504135D-01
MO Center= 3.4D-01, -1.8D-01, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.369202 2 C s 14 -19.192308 1 C s
72 -16.723312 3 C s 45 -13.795233 2 C py
73 13.315156 3 C px 44 -12.165580 2 C px
121 8.897560 7 H s 141 -7.264681 9 H s
131 6.952815 8 H s 10 -5.602310 1 C s
Vector 39 Occ=0.000000D+00 E= 3.767232D-01
MO Center= 2.8D-01, -2.7D-01, 4.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.050043 3 C s 68 8.638230 3 C s
39 -7.407384 2 C s 14 5.897082 1 C s
44 5.209356 2 C px 74 -4.397434 3 C py
43 4.290397 2 C s 41 3.893095 2 C py
70 3.901694 3 C py 45 -2.976860 2 C py
Vector 40 Occ=0.000000D+00 E= 4.060244D-01
MO Center= 2.9D-01, -1.7D-01, 4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.371784 2 C s 68 -6.600810 3 C s
14 -5.984123 1 C s 72 -5.476902 3 C s
45 -4.059572 2 C py 44 -2.692361 2 C px
15 -2.482294 1 C px 121 2.243915 7 H s
64 2.221654 3 C s 39 -1.953445 2 C s
Vector 41 Occ=0.000000D+00 E= 4.348379D-01
MO Center= -1.3D+00, 1.1D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.803124 1 C pz 100 -2.087770 5 H s
90 2.044875 4 H s 91 1.461423 4 H s
101 -1.454760 5 H s 99 1.153138 5 H s
89 -1.140578 4 H s 13 -1.024620 1 C pz
46 -0.729850 2 C pz 42 0.507083 2 C pz
Vector 42 Occ=0.000000D+00 E= 4.382854D-01
MO Center= -8.4D-02, 1.6D-01, -6.9D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.996405 2 C s 14 -12.763795 1 C s
72 -8.688562 3 C s 10 -5.911138 1 C s
39 -4.995480 2 C s 74 -4.332500 3 C py
141 3.561429 9 H s 131 -3.432247 8 H s
130 -2.890401 8 H s 73 -2.605731 3 C px
Vector 43 Occ=0.000000D+00 E= 4.589718D-01
MO Center= 8.2D-01, 2.5D-01, 8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.334648 1 C s 39 -6.625810 2 C s
121 -3.577279 7 H s 120 -3.475185 7 H s
72 3.072976 3 C s 44 3.045489 2 C px
10 2.782396 1 C s 45 2.743271 2 C py
43 2.373278 2 C s 140 -2.072004 9 H s
Vector 44 Occ=0.000000D+00 E= 4.769025D-01
MO Center= -8.8D-01, 2.3D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.488393 3 C s 43 10.009109 2 C s
45 -6.966068 2 C py 16 5.260430 1 C py
111 5.011865 6 H s 68 -4.787901 3 C s
74 -4.517897 3 C py 44 4.307057 2 C px
131 -4.118837 8 H s 10 -3.816172 1 C s
Vector 45 Occ=0.000000D+00 E= 5.052527D-01
MO Center= -5.8D-01, 3.5D-01, -6.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.954063 1 C pz 100 -1.173517 5 H s
90 1.124651 4 H s 17 -1.059903 1 C pz
91 -0.974418 4 H s 101 0.963493 5 H s
42 -0.946160 2 C pz 46 0.896633 2 C pz
55 0.590749 2 C dxz 28 0.577675 1 C dyz
Vector 46 Occ=0.000000D+00 E= 5.098647D-01
MO Center= 2.4D-01, -1.2D-01, 2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.690238 1 C s 43 -13.358942 2 C s
72 11.065380 3 C s 39 -5.569157 2 C s
14 5.344777 1 C s 6 -4.302208 1 C s
130 -2.840508 8 H s 27 -2.361177 1 C dyy
120 2.349933 7 H s 29 -2.234209 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.282468D-01
MO Center= 5.6D-01, -1.6D-01, 6.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.962066 1 C pz 17 -0.729461 1 C pz
101 0.667531 5 H s 91 -0.658331 4 H s
46 0.598109 2 C pz 84 -0.592208 3 C dxz
90 0.572604 4 H s 100 -0.551204 5 H s
42 -0.478262 2 C pz 55 -0.351483 2 C dxz
Vector 48 Occ=0.000000D+00 E= 5.389126D-01
MO Center= 2.4D-01, -5.9D-01, 4.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.015826 3 C s 68 -11.376753 3 C s
39 9.033530 2 C s 43 -8.106697 2 C s
10 -4.673134 1 C s 64 3.598598 3 C s
44 -3.498314 2 C px 35 -3.043489 2 C s
14 -2.998253 1 C s 121 2.661096 7 H s
Vector 49 Occ=0.000000D+00 E= 5.530146D-01
MO Center= 6.6D-01, -1.6D-02, 7.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.954832 2 C s 72 -12.678818 3 C s
10 7.000581 1 C s 68 -6.366994 3 C s
14 -4.075233 1 C s 39 -3.660377 2 C s
45 -3.673801 2 C py 140 3.668436 9 H s
74 -2.713920 3 C py 6 -2.326460 1 C s
Vector 50 Occ=0.000000D+00 E= 5.599700D-01
MO Center= 1.5D-02, -1.9D-01, -2.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.271699 1 C pz 91 -1.992957 4 H s
101 1.899309 5 H s 90 1.829789 4 H s
100 -1.660791 5 H s 71 1.327193 3 C pz
17 -0.969652 1 C pz 67 -0.675041 3 C pz
75 -0.654267 3 C pz 28 0.624916 1 C dyz
Vector 51 Occ=0.000000D+00 E= 5.627862D-01
MO Center= -7.3D-01, 6.5D-01, -6.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.026829 1 C s 44 8.182491 2 C px
72 -7.904917 3 C s 10 5.701256 1 C s
39 4.365664 2 C s 68 4.199219 3 C s
15 4.098793 1 C px 43 -4.115016 2 C s
74 -3.381875 3 C py 100 -2.647149 5 H s
Vector 52 Occ=0.000000D+00 E= 5.866925D-01
MO Center= -5.6D-01, -5.8D-01, -3.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.886268 2 C s 72 -15.316636 3 C s
10 -10.595169 1 C s 45 -5.701116 2 C py
14 -5.517431 1 C s 68 4.875458 3 C s
110 4.511981 6 H s 39 -3.488057 2 C s
6 2.915917 1 C s 131 2.463498 8 H s
Vector 53 Occ=0.000000D+00 E= 6.004593D-01
MO Center= -3.8D-02, 1.9D-01, -8.0D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.157041 4 H s 101 2.163929 5 H s
13 2.110266 1 C pz 71 -1.369937 3 C pz
42 1.340039 2 C pz 46 -1.212442 2 C pz
17 -1.193046 1 C pz 90 1.115541 4 H s
75 1.097527 3 C pz 100 -1.085060 5 H s
Vector 54 Occ=0.000000D+00 E= 6.079960D-01
MO Center= -2.4D-01, 1.7D-01, -3.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.401897 2 C s 72 -20.150958 3 C s
39 -15.811555 2 C s 10 10.737578 1 C s
45 -6.307224 2 C py 68 4.057614 3 C s
35 3.913951 2 C s 14 -3.851437 1 C s
11 3.435210 1 C px 15 -3.396357 1 C px
Vector 55 Occ=0.000000D+00 E= 6.409770D-01
MO Center= 4.6D-01, 6.7D-02, 5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.841590 1 C pz 90 1.099948 4 H s
100 -1.097025 5 H s 42 -1.082134 2 C pz
46 0.568426 2 C pz 89 0.451685 4 H s
99 -0.453362 5 H s 71 0.442755 3 C pz
147 0.438911 9 H pz 75 -0.424156 3 C pz
Vector 56 Occ=0.000000D+00 E= 6.756567D-01
MO Center= 5.0D-01, -9.8D-02, 6.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.284862 2 C pz 13 1.270827 1 C pz
28 0.692524 1 C dyz 46 0.646674 2 C pz
89 0.588415 4 H s 99 -0.580552 5 H s
127 0.529531 7 H pz 57 0.474639 2 C dyz
38 0.433355 2 C pz 137 0.409329 8 H pz
Vector 57 Occ=0.000000D+00 E= 6.879583D-01
MO Center= 8.2D-01, -2.5D-01, 9.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.745633 1 C s 43 -16.467389 2 C s
44 11.249197 2 C px 73 -9.090164 3 C px
45 8.831761 2 C py 72 8.265375 3 C s
120 -6.476075 7 H s 121 -5.939013 7 H s
130 -5.807776 8 H s 131 -4.566917 8 H s
Vector 58 Occ=0.000000D+00 E= 7.046500D-01
MO Center= -8.6D-01, 2.5D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.044755 1 C s 10 -10.110477 1 C s
72 -8.701712 3 C s 43 -7.802311 2 C s
44 5.118423 2 C px 15 4.577273 1 C px
40 -4.577720 2 C px 11 -4.035901 1 C px
45 -4.054024 2 C py 73 3.730754 3 C px
Vector 59 Occ=0.000000D+00 E= 7.248243D-01
MO Center= 7.2D-01, -2.0D-01, 8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.785590 3 C s 43 22.723864 2 C s
39 -15.731942 2 C s 68 15.588545 3 C s
45 -7.637003 2 C py 74 -6.874886 3 C py
41 6.777503 2 C py 70 6.624840 3 C py
44 5.866715 2 C px 40 -5.298286 2 C px
Vector 60 Occ=0.000000D+00 E= 7.810110D-01
MO Center= -2.0D-01, 3.7D-01, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.529402 1 C s 72 -4.488332 3 C s
41 3.878311 2 C py 43 -3.601508 2 C s
45 -2.972582 2 C py 68 2.852924 3 C s
119 -2.299054 7 H s 12 -2.133548 1 C py
39 2.121921 2 C s 44 1.902668 2 C px
Vector 61 Occ=0.000000D+00 E= 8.008566D-01
MO Center= 2.9D-01, -2.5D-01, 4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.558178 2 C s 10 -5.064602 1 C s
69 4.196222 3 C px 72 4.185434 3 C s
40 -3.845153 2 C px 43 -3.831655 2 C s
68 -3.805315 3 C s 41 -3.580462 2 C py
73 -2.876639 3 C px 45 2.416676 2 C py
Vector 62 Occ=0.000000D+00 E= 8.576863D-01
MO Center= -1.4D+00, 3.8D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.696960 6 H pz 96 0.678871 4 H py
106 -0.655817 5 H py 42 0.391218 2 C pz
86 -0.374160 3 C dyz 107 0.354621 5 H pz
97 0.334837 4 H pz 84 0.324711 3 C dxz
71 -0.221363 3 C pz 127 -0.158457 7 H pz
Vector 63 Occ=0.000000D+00 E= 9.142444D-01
MO Center= 1.0D+00, -9.6D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.141467 1 C s 69 3.766775 3 C px
40 -3.691514 2 C px 43 -3.417907 2 C s
44 2.914252 2 C px 70 2.234928 3 C py
39 1.942251 2 C s 72 -1.907474 3 C s
139 -1.829263 9 H s 11 -1.541437 1 C px
Vector 64 Occ=0.000000D+00 E= 9.324227D-01
MO Center= 1.2D-01, 1.1D-01, 1.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.191128 2 C pz 71 -1.127492 3 C pz
86 -0.909652 3 C dyz 147 0.834537 9 H pz
57 -0.622824 2 C dyz 17 0.547926 1 C pz
13 -0.542164 1 C pz 95 0.539940 4 H px
55 -0.524510 2 C dxz 99 0.495640 5 H s
Vector 65 Occ=0.000000D+00 E= 9.412072D-01
MO Center= 3.0D-01, -4.4D-02, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.900558 1 C s 72 6.304345 3 C s
40 5.822934 2 C px 39 -5.637803 2 C s
11 3.217664 1 C px 45 3.185216 2 C py
14 -1.916472 1 C s 120 -1.866332 7 H s
69 -1.618653 3 C px 43 -1.508999 2 C s
Vector 66 Occ=0.000000D+00 E= 1.006384D+00
MO Center= 2.8D-01, -3.5D-01, 4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.393849 1 C dyz 89 0.965697 4 H s
99 -0.967380 5 H s 137 -0.915874 8 H pz
71 0.888205 3 C pz 13 0.799055 1 C pz
86 -0.775091 3 C dyz 26 -0.763391 1 C dxz
147 -0.717770 9 H pz 57 0.638661 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.013088D+00
MO Center= 4.3D-01, 1.6D-01, 4.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.699647 2 C pz 71 -1.218073 3 C pz
127 -1.197881 7 H pz 137 0.842411 8 H pz
13 -0.789753 1 C pz 84 0.624213 3 C dxz
26 -0.604153 1 C dxz 28 0.469509 1 C dyz
90 -0.425283 4 H s 57 0.422098 2 C dyz
Vector 68 Occ=0.000000D+00 E= 1.054974D+00
MO Center= -4.9D-02, -5.7D-03, -2.8D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.994258 2 C s 10 -8.058045 1 C s
41 -4.504767 2 C py 35 -3.735775 2 C s
43 -2.811421 2 C s 6 2.707263 1 C s
68 -2.623004 3 C s 58 -2.388121 2 C dzz
72 2.330427 3 C s 27 2.216330 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.096245D+00
MO Center= -7.7D-01, 3.5D-02, -8.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.240438 2 C s 72 -6.455875 3 C s
14 -4.459631 1 C s 39 -3.859911 2 C s
45 -3.867522 2 C py 12 -3.563893 1 C py
16 2.478787 1 C py 68 -2.432629 3 C s
41 2.332842 2 C py 111 2.299031 6 H s
Vector 70 Occ=0.000000D+00 E= 1.106851D+00
MO Center= -2.2D-01, -1.6D-01, -1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.587622 1 C pz 89 1.762619 4 H s
99 -1.756404 5 H s 28 1.556911 1 C dyz
86 1.497346 3 C dyz 84 -1.380369 3 C dxz
42 -1.370334 2 C pz 17 -1.071214 1 C pz
26 -0.914905 1 C dxz 91 -0.685039 4 H s
Vector 71 Occ=0.000000D+00 E= 1.135429D+00
MO Center= 2.5D-02, -2.3D-01, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.297463 1 C s 43 -5.636700 2 C s
68 4.247887 3 C s 40 -3.802773 2 C px
70 3.666069 3 C py 44 2.805868 2 C px
41 2.711390 2 C py 35 -2.353266 2 C s
12 -2.121413 1 C py 10 -2.085906 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161862D+00
MO Center= -3.4D-01, -6.9D-02, -3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.830719 1 C pz 84 1.472412 3 C dxz
26 1.254211 1 C dxz 55 1.017146 2 C dxz
90 0.915941 4 H s 100 -0.917601 5 H s
42 -0.897557 2 C pz 147 -0.778537 9 H pz
117 -0.760453 6 H pz 91 -0.709122 4 H s
Vector 73 Occ=0.000000D+00 E= 1.174409D+00
MO Center= -8.8D-01, 2.3D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.187664 2 C s 72 -5.384772 3 C s
10 -4.876911 1 C s 11 -3.962593 1 C px
35 2.836510 2 C s 56 2.462087 2 C dyy
64 -2.348997 3 C s 14 -2.280462 1 C s
41 -2.133912 2 C py 53 1.825278 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.194802D+00
MO Center= -2.8D-01, 1.2D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.562074 1 C s 68 4.303516 3 C s
12 -2.800170 1 C py 39 -2.779516 2 C s
64 -2.194830 3 C s 45 2.167290 2 C py
82 -1.991009 3 C dxx 120 -1.864747 7 H s
72 1.766880 3 C s 14 1.727174 1 C s
Vector 75 Occ=0.000000D+00 E= 1.245144D+00
MO Center= -3.0D-01, 1.0D-01, -3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.035579 3 C dyz 13 -1.764539 1 C pz
55 -1.476565 2 C dxz 57 1.423525 2 C dyz
26 1.384842 1 C dxz 99 0.925476 5 H s
117 0.885511 6 H pz 89 -0.852789 4 H s
71 0.630241 3 C pz 84 -0.581480 3 C dxz
Vector 76 Occ=0.000000D+00 E= 1.248840D+00
MO Center= 3.3D-01, 2.7D-02, 3.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.832172 3 C s 64 -4.318484 3 C s
39 -4.066137 2 C s 69 -3.220466 3 C px
85 -2.932595 3 C dyy 87 -2.799622 3 C dzz
82 -2.737839 3 C dxx 41 2.667005 2 C py
10 -2.442527 1 C s 29 2.053166 1 C dzz
Vector 77 Occ=0.000000D+00 E= 1.297904D+00
MO Center= 3.3D-01, -1.1D-01, 4.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.958816 3 C s 72 -7.451906 3 C s
10 -6.312709 1 C s 43 5.943139 2 C s
39 -5.215004 2 C s 40 -3.443326 2 C px
11 -3.355584 1 C px 70 3.169953 3 C py
41 2.531309 2 C py 35 2.248911 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302272D+00
MO Center= -3.7D-01, 7.7D-01, -6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.214881 1 C s 40 7.387677 2 C px
72 6.858349 3 C s 68 -6.517106 3 C s
43 -4.780396 2 C s 70 -2.217412 3 C py
11 2.202234 1 C px 41 -2.194415 2 C py
44 -2.006795 2 C px 45 1.900568 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386613D+00
MO Center= -8.1D-03, 3.5D-02, 1.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.373833 2 C s 43 -17.894761 2 C s
72 13.927702 3 C s 68 -8.523815 3 C s
41 -4.476282 2 C py 35 -4.145033 2 C s
58 -3.703169 2 C dzz 45 3.355879 2 C py
56 -3.023287 2 C dyy 74 2.988514 3 C py
Vector 80 Occ=0.000000D+00 E= 1.391160D+00
MO Center= -5.1D-01, 4.8D-01, -6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.539462 1 C pz 57 1.933365 2 C dyz
100 -1.756382 5 H s 90 1.742602 4 H s
84 -1.620307 3 C dxz 99 -1.544177 5 H s
89 1.523653 4 H s 9 1.358774 1 C pz
97 1.039779 4 H pz 55 0.989719 2 C dxz
Vector 81 Occ=0.000000D+00 E= 1.412178D+00
MO Center= -4.4D-01, 1.7D-01, -5.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.723305 3 C s 43 -4.728477 2 C s
10 -3.185272 1 C s 109 -2.923741 6 H s
44 -2.871342 2 C px 27 2.741531 1 C dyy
6 2.359538 1 C s 74 2.364209 3 C py
12 -2.305863 1 C py 24 2.118044 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.426794D+00
MO Center= 3.7D-01, 1.0D-01, 4.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.405833 3 C s 72 -4.649549 3 C s
43 4.196101 2 C s 70 3.872615 3 C py
41 3.659339 2 C py 10 -2.578616 1 C s
83 -2.473986 3 C dxy 39 -2.295422 2 C s
129 2.185167 8 H s 40 -1.940124 2 C px
Vector 83 Occ=0.000000D+00 E= 1.442124D+00
MO Center= -8.4D-01, 9.2D-02, -8.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.396832 1 C dyz 89 2.470709 4 H s
99 -2.376485 5 H s 57 -2.284818 2 C dyz
13 1.952735 1 C pz 55 1.536021 2 C dxz
86 -1.399254 3 C dyz 9 1.136634 1 C pz
26 1.104062 1 C dxz 117 1.097489 6 H pz
Vector 84 Occ=0.000000D+00 E= 1.450643D+00
MO Center= -3.9D-01, -2.8D-01, -4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.554995 1 C s 39 -7.169961 2 C s
72 -5.201205 3 C s 43 4.817255 2 C s
29 -4.733259 1 C dzz 6 -4.221798 1 C s
68 3.702134 3 C s 24 -3.518873 1 C dxx
44 2.441773 2 C px 99 2.315203 5 H s
Vector 85 Occ=0.000000D+00 E= 1.478517D+00
MO Center= 5.4D-01, -4.1D-01, 7.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.652479 3 C s 10 9.084205 1 C s
72 -7.279323 3 C s 39 -6.429692 2 C s
85 -4.790007 3 C dyy 64 -4.169311 3 C s
35 3.650047 2 C s 6 -3.553985 1 C s
27 -3.090616 1 C dyy 82 -3.004611 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511836D+00
MO Center= 6.0D-01, -1.1D+00, 1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.152161 1 C s 68 7.294173 3 C s
43 -6.449604 2 C s 44 5.977563 2 C px
130 -3.875901 8 H s 10 3.535313 1 C s
39 -3.528379 2 C s 73 -3.244399 3 C px
45 3.040366 2 C py 121 -2.871267 7 H s
Vector 87 Occ=0.000000D+00 E= 1.523890D+00
MO Center= -3.2D-01, 3.0D-01, -4.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.217282 1 C dxz 55 2.751251 2 C dxz
89 -2.602692 4 H s 99 2.576817 5 H s
13 -1.826483 1 C pz 84 -1.528363 3 C dxz
28 -1.414576 1 C dyz 9 -1.339996 1 C pz
86 -1.254775 3 C dyz 97 -1.254300 4 H pz
Vector 88 Occ=0.000000D+00 E= 1.529843D+00
MO Center= 9.4D-01, 2.9D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.320993 2 C s 39 10.225854 2 C s
14 7.677111 1 C s 72 6.251483 3 C s
45 5.570190 2 C py 73 -5.073761 3 C px
44 4.646832 2 C px 120 -4.548298 7 H s
121 -3.096270 7 H s 140 2.935704 9 H s
Vector 89 Occ=0.000000D+00 E= 1.558104D+00
MO Center= -5.6D-01, -6.6D-02, -5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.091325 1 C s 43 -8.343090 2 C s
10 7.843703 1 C s 72 3.876430 3 C s
39 3.013361 2 C s 110 -2.897818 6 H s
129 2.576935 8 H s 68 -2.521846 3 C s
139 -2.480386 9 H s 24 -2.199187 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.597140D+00
MO Center= -8.7D-01, 1.6D-01, -9.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.454190 1 C s 72 -8.017271 3 C s
6 6.219225 1 C s 27 4.223243 1 C dyy
10 -3.682974 1 C s 29 3.556148 1 C dzz
89 -3.218334 4 H s 99 -3.210492 5 H s
45 -3.011301 2 C py 11 -2.886765 1 C px
Vector 91 Occ=0.000000D+00 E= 1.725860D+00
MO Center= -2.4D-01, 5.0D-01, -3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.172907 1 C s 43 -5.178904 2 C s
54 5.161553 2 C dxy 25 4.491124 1 C dxy
10 -4.078737 1 C s 39 4.061739 2 C s
109 -3.508022 6 H s 56 -3.010204 2 C dyy
6 2.967237 1 C s 64 2.796956 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860226D+00
MO Center= 1.8D-01, 3.8D-02, 2.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.652317 7 H s 56 -6.927145 2 C dyy
82 6.428713 3 C dxx 10 -6.328164 1 C s
139 -6.264943 9 H s 54 -5.587522 2 C dxy
72 -3.922342 3 C s 43 3.769112 2 C s
35 -3.738579 2 C s 64 2.602906 3 C s
Vector 93 Occ=0.000000D+00 E= 1.999950D+00
MO Center= 3.9D-01, -2.5D-02, 4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.625114 3 C s 14 6.591451 1 C s
53 -6.590476 2 C dxx 129 -6.308989 8 H s
6 6.141351 1 C s 10 -5.978633 1 C s
85 5.913640 3 C dyy 43 -5.584546 2 C s
82 5.570519 3 C dxx 35 -4.868634 2 C s
Vector 94 Occ=0.000000D+00 E= 2.572649D+00
MO Center= -9.3D-01, 4.2D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.407330 4 H s 99 -2.404396 5 H s
13 1.548537 1 C pz 17 -1.070379 1 C pz
88 -0.980634 4 H s 98 0.979975 5 H s
91 -0.806961 4 H s 101 0.809725 5 H s
9 0.751553 1 C pz 97 0.673371 4 H pz
Vector 95 Occ=0.000000D+00 E= 2.684914D+00
MO Center= -1.0D+00, -1.7D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.706434 2 C s 109 3.745829 6 H s
68 -3.608120 3 C s 10 -3.014704 1 C s
139 -2.857228 9 H s 12 2.402955 1 C py
82 2.377884 3 C dxx 35 -2.106827 2 C s
41 -2.079625 2 C py 64 2.057636 3 C s
Vector 96 Occ=0.000000D+00 E= 2.741840D+00
MO Center= 5.4D-01, 6.8D-02, 5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.267695 7 H s 129 -3.349530 8 H s
39 3.144045 2 C s 35 -2.856381 2 C s
56 -2.698550 2 C dyy 68 -2.326505 3 C s
72 2.205605 3 C s 64 2.116374 3 C s
41 -2.070013 2 C py 6 1.945108 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761638D+00
MO Center= 3.1D-01, 9.5D-02, 3.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.495737 5 H s 89 1.388387 4 H s
38 1.109182 2 C pz 67 0.958745 3 C pz
34 -0.906020 2 C pz 13 0.897479 1 C pz
26 -0.794867 1 C dxz 63 -0.777720 3 C pz
42 -0.659419 2 C pz 9 0.644931 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.810968D+00
MO Center= 4.7D-01, -2.6D-01, 6.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.384216 3 C s 139 3.501707 9 H s
14 -3.365594 1 C s 129 3.296442 8 H s
43 -2.726904 2 C s 68 -2.450761 3 C s
45 2.163289 2 C py 89 -2.153173 4 H s
99 -2.133671 5 H s 41 -1.856745 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898583D+00
MO Center= 7.2D-01, -3.3D-01, 9.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.284457 2 C pz 67 -1.256483 3 C pz
63 0.893201 3 C pz 34 -0.859678 2 C pz
86 -0.748200 3 C dyz 84 0.570333 3 C dxz
57 -0.548717 2 C dyz 26 -0.519173 1 C dxz
80 0.402206 3 C dyz 71 0.363037 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.940527D+00
MO Center= 6.5D-01, -4.1D-01, 8.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.967656 9 H s 69 -2.936802 3 C px
6 -2.685171 1 C s 109 2.581591 6 H s
39 -2.383695 2 C s 53 2.115807 2 C dxx
35 1.993276 2 C s 64 -1.918189 3 C s
119 -1.862518 7 H s 40 1.831791 2 C px
Vector 101 Occ=0.000000D+00 E= 3.051298D+00
MO Center= -3.0D-01, 7.9D-02, -2.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.081248 1 C s 43 -4.749535 2 C s
129 3.856678 8 H s 64 -3.752133 3 C s
6 -3.331099 1 C s 99 3.328481 5 H s
89 3.282896 4 H s 85 -3.002656 3 C dyy
109 2.767438 6 H s 82 -2.558791 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113802D+00
MO Center= -2.8D-01, 2.4D-01, -3.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.810704 4 H s 99 -1.773414 5 H s
13 1.425872 1 C pz 28 0.885398 1 C dyz
78 -0.816341 3 C dxz 51 -0.806475 2 C dyz
9 0.719247 1 C pz 22 -0.628146 1 C dyz
57 0.589667 2 C dyz 26 -0.558913 1 C dxz
Vector 103 Occ=0.000000D+00 E= 3.154294D+00
MO Center= -2.1D-01, 2.5D-02, -2.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.171187 1 C s 119 -1.892841 7 H s
99 -1.789872 5 H s 89 -1.633746 4 H s
40 1.516559 2 C px 53 1.507580 2 C dxx
35 1.492816 2 C s 39 -1.294141 2 C s
12 1.228386 1 C py 139 1.138798 9 H s
Vector 104 Occ=0.000000D+00 E= 3.158552D+00
MO Center= 6.2D-01, -4.3D-01, 8.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.269935 3 C dyz 26 1.052197 1 C dxz
89 -0.919154 4 H s 49 0.852725 2 C dxz
13 -0.776441 1 C pz 86 -0.706470 3 C dyz
78 0.595478 3 C dxz 99 0.594713 5 H s
84 -0.514452 3 C dxz 57 0.510581 2 C dyz
Vector 105 Occ=0.000000D+00 E= 3.172968D+00
MO Center= 3.9D-01, -2.3D-01, 5.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.326848 3 C s 68 -2.144683 3 C s
43 2.130866 2 C s 82 1.913141 3 C dxx
139 -1.873153 9 H s 54 1.625243 2 C dxy
72 -1.418792 3 C s 39 -1.404403 2 C s
83 1.242827 3 C dxy 87 1.106606 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.214223D+00
MO Center= -4.0D-02, 1.5D-01, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.252320 1 C s 40 3.330939 2 C px
119 -2.476105 7 H s 41 2.079855 2 C py
109 -2.007502 6 H s 70 -1.698866 3 C py
14 -1.554930 1 C s 69 -1.555787 3 C px
11 1.386756 1 C px 85 -1.224498 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.219008D+00
MO Center= -3.5D-01, 1.2D-01, -5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.136509 1 C dxz 28 -1.084040 1 C dyz
99 0.973020 5 H s 78 -0.927438 3 C dxz
20 -0.912469 1 C dxz 57 0.767351 2 C dyz
89 -0.766599 4 H s 22 0.610971 1 C dyz
51 -0.571630 2 C dyz 10 -0.541124 1 C s
Vector 108 Occ=0.000000D+00 E= 3.241616D+00
MO Center= -1.9D-01, -7.4D-02, -1.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.634909 3 C s 43 -2.852615 2 C s
41 2.174948 2 C py 25 -1.953840 1 C dxy
72 1.856791 3 C s 69 -1.808308 3 C px
14 1.767353 1 C s 39 -1.483541 2 C s
83 -1.484626 3 C dxy 109 1.489220 6 H s
Vector 109 Occ=0.000000D+00 E= 3.392272D+00
MO Center= 4.2D-01, -2.5D-01, 5.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.088284 1 C s 40 4.964018 2 C px
72 4.666201 3 C s 39 -3.051827 2 C s
11 2.759915 1 C px 43 -2.772485 2 C s
45 2.389090 2 C py 68 -2.239190 3 C s
70 -1.812941 3 C py 119 -1.790536 7 H s
Vector 110 Occ=0.000000D+00 E= 3.414971D+00
MO Center= -1.7D-01, 2.8D-01, -2.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.074312 1 C pz 57 1.064666 2 C dyz
26 -1.016270 1 C dxz 49 -1.014346 2 C dxz
55 0.787186 2 C dxz 28 -0.763552 1 C dyz
22 0.731865 1 C dyz 51 -0.721729 2 C dyz
84 -0.695846 3 C dxz 99 -0.598587 5 H s
Vector 111 Occ=0.000000D+00 E= 3.444192D+00
MO Center= 6.7D-02, 1.2D-01, 6.2D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.193486 3 C s 68 -4.034396 3 C s
43 -3.791993 2 C s 44 -2.662513 2 C px
89 2.517261 4 H s 99 2.492694 5 H s
41 -2.376290 2 C py 6 -2.316627 1 C s
39 2.149119 2 C s 74 1.983156 3 C py
Vector 112 Occ=0.000000D+00 E= 3.483017D+00
MO Center= 1.2D-01, -2.4D-01, 2.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.028877 9 H s 64 -1.840170 3 C s
65 -1.841732 3 C px 82 -1.764886 3 C dxx
145 -1.626634 9 H px 25 1.545170 1 C dxy
14 -1.357961 1 C s 41 -1.335088 2 C py
39 1.312826 2 C s 72 1.012700 3 C s
Vector 113 Occ=0.000000D+00 E= 3.528285D+00
MO Center= -3.4D-01, 2.3D-01, -4.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.674089 1 C dxz 55 1.545238 2 C dxz
28 1.384933 1 C dyz 13 1.355389 1 C pz
42 -1.088069 2 C pz 20 -1.006083 1 C dxz
22 -0.942081 1 C dyz 49 -0.767494 2 C dxz
84 -0.770100 3 C dxz 78 0.690660 3 C dxz
Vector 114 Occ=0.000000D+00 E= 3.538711D+00
MO Center= -1.7D-01, 2.4D-02, -1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.456772 6 H s 129 -3.400048 8 H s
64 3.186714 3 C s 85 2.350171 3 C dyy
139 -2.076485 9 H s 8 1.994563 1 C py
68 -1.921456 3 C s 12 1.783870 1 C py
82 1.756101 3 C dxx 6 -1.737958 1 C s
Vector 115 Occ=0.000000D+00 E= 3.586484D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.380092 5 H s 9 3.351871 1 C pz
89 3.347374 4 H s 28 2.849210 1 C dyz
13 2.524884 1 C pz 5 -1.308770 1 C pz
26 -1.229612 1 C dxz 97 1.190206 4 H pz
107 0.977343 5 H pz 105 -0.886303 5 H px
Vector 116 Occ=0.000000D+00 E= 3.604575D+00
MO Center= 1.3D-01, -2.9D-02, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.140582 2 C s 43 -2.763315 2 C s
119 -2.302901 7 H s 53 2.139700 2 C dxx
11 -1.945697 1 C px 66 -1.914510 3 C py
35 1.831496 2 C s 14 1.595427 1 C s
109 -1.530978 6 H s 70 -1.514628 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667961D+00
MO Center= -1.4D-01, -8.8D-03, -1.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.850180 2 C s 43 -4.640108 2 C s
64 -4.363083 3 C s 129 4.176164 8 H s
85 -3.581786 3 C dyy 53 3.119614 2 C dxx
139 3.019825 9 H s 82 -2.944949 3 C dxx
14 2.718976 1 C s 109 2.665763 6 H s
Vector 118 Occ=0.000000D+00 E= 3.674750D+00
MO Center= 4.4D-01, -8.4D-02, 5.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.292152 2 C dxz 57 -1.267653 2 C dyz
51 1.098420 2 C dyz 49 -1.087176 2 C dxz
86 -1.066123 3 C dyz 80 0.910218 3 C dyz
71 -0.786648 3 C pz 26 0.724411 1 C dxz
28 0.687911 1 C dyz 42 0.512041 2 C pz
Vector 119 Occ=0.000000D+00 E= 3.748183D+00
MO Center= 1.7D-01, 7.9D-02, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.855259 2 C dxy 83 -3.331356 3 C dxy
72 -2.800107 3 C s 14 2.479661 1 C s
37 2.375256 2 C py 119 -2.270703 7 H s
66 2.147450 3 C py 129 1.975428 8 H s
25 1.845954 1 C dxy 68 1.783233 3 C s
Vector 120 Occ=0.000000D+00 E= 3.799319D+00
MO Center= -1.4D+00, 3.8D-01, -1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.698048 6 H pz 93 -0.625165 4 H py
103 0.601262 5 H py 117 -0.537038 6 H pz
96 0.465506 4 H py 106 -0.452680 5 H py
57 0.438039 2 C dyz 104 -0.391637 5 H pz
94 -0.357439 4 H pz 51 -0.333522 2 C dyz
Vector 121 Occ=0.000000D+00 E= 3.812303D+00
MO Center= 7.8D-02, -1.8D-01, 1.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.669678 8 H s 139 2.526643 9 H s
14 2.334901 1 C s 44 2.292223 2 C px
6 -2.139990 1 C s 40 -2.146559 2 C px
83 -2.093346 3 C dxy 29 -2.017801 1 C dzz
56 -1.891729 2 C dyy 65 -1.637660 3 C px
Vector 122 Occ=0.000000D+00 E= 3.828846D+00
MO Center= 3.8D-01, -2.7D-01, 5.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.666818 7 H s 139 -4.388155 9 H s
82 4.043917 3 C dxx 54 -3.451274 2 C dxy
56 -3.365699 2 C dyy 65 2.224591 3 C px
37 -1.866311 2 C py 35 -1.843825 2 C s
68 -1.764354 3 C s 145 1.518521 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935263D+00
MO Center= 7.7D-01, 6.3D-02, 8.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.705851 7 H pz 55 0.675319 2 C dxz
144 0.655331 9 H pz 127 -0.569202 7 H pz
134 0.508171 8 H pz 49 -0.504844 2 C dxz
86 -0.473566 3 C dyz 147 -0.460548 9 H pz
137 -0.451340 8 H pz 80 0.369666 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.944953D+00
MO Center= -9.0D-01, 1.7D-01, -1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.882764 1 C dxz 9 -0.699960 1 C pz
92 -0.667937 4 H px 102 0.608655 5 H px
134 0.603143 8 H pz 20 -0.569269 1 C dxz
99 0.510628 5 H s 89 -0.504754 4 H s
107 -0.491673 5 H pz 95 0.483152 4 H px
Vector 125 Occ=0.000000D+00 E= 3.995275D+00
MO Center= 1.4D+00, -4.8D-01, 1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.942148 3 C dxz 144 -0.930821 9 H pz
78 0.912215 3 C dxz 147 0.830208 9 H pz
55 0.446114 2 C dxz 86 -0.423146 3 C dyz
57 0.400259 2 C dyz 127 -0.381488 7 H pz
124 0.374125 7 H pz 80 0.335413 3 C dyz
Vector 126 Occ=0.000000D+00 E= 3.996273D+00
MO Center= 7.3D-01, -5.3D-01, 8.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.711904 2 C s 14 -1.834751 1 C s
10 -1.282776 1 C s 72 -1.161386 3 C s
56 1.068479 2 C dyy 53 -0.959041 2 C dxx
143 -0.866165 9 H py 12 0.848679 1 C py
54 0.759206 2 C dxy 110 0.754933 6 H s
Vector 127 Occ=0.000000D+00 E= 4.009688D+00
MO Center= -6.4D-01, 3.5D-01, -8.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.198867 3 C s 43 -2.782506 2 C s
45 2.144004 2 C py 68 -1.975418 3 C s
40 1.692989 2 C px 10 1.656477 1 C s
39 1.657206 2 C s 54 -1.614930 2 C dxy
73 -1.304233 3 C px 56 -1.221206 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.018512D+00
MO Center= 3.8D-01, -5.7D-02, 4.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.806311 2 C dyz 124 0.755527 7 H pz
134 -0.741557 8 H pz 127 -0.691027 7 H pz
51 -0.661189 2 C dyz 137 0.625213 8 H pz
86 0.566733 3 C dyz 28 -0.543643 1 C dyz
80 -0.525076 3 C dyz 9 -0.361376 1 C pz
Vector 129 Occ=0.000000D+00 E= 4.055906D+00
MO Center= -4.8D-01, 1.8D-01, -5.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.309430 1 C s 39 -3.105530 2 C s
72 -3.043156 3 C s 68 1.524726 3 C s
129 -1.510799 8 H s 36 -1.305154 2 C px
109 -1.269991 6 H s 119 1.267405 7 H s
44 1.232930 2 C px 7 -1.176505 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114286D+00
MO Center= -1.3D+00, 3.9D-02, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.952061 1 C dyz 114 0.929393 6 H pz
13 0.921642 1 C pz 117 -0.908287 6 H pz
22 0.625112 1 C dyz 9 -0.583454 1 C pz
20 0.560832 1 C dxz 26 -0.535033 1 C dxz
42 -0.417491 2 C pz 93 0.412041 4 H py
Vector 131 Occ=0.000000D+00 E= 4.131056D+00
MO Center= -1.3D+00, 7.6D-01, -1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.383757 2 C s 12 1.194309 1 C py
119 1.101115 7 H s 10 -1.013695 1 C s
72 -1.017437 3 C s 54 -0.951118 2 C dxy
27 0.921263 1 C dyy 41 -0.837257 2 C py
56 -0.718400 2 C dyy 96 -0.708075 4 H py
Vector 132 Occ=0.000000D+00 E= 4.152804D+00
MO Center= -3.7D-01, -9.9D-02, -3.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.473808 2 C s 119 3.400640 7 H s
43 -3.206613 2 C s 10 -2.926110 1 C s
56 -2.886679 2 C dyy 14 2.816313 1 C s
35 -2.470884 2 C s 82 1.989879 3 C dxx
64 1.862537 3 C s 54 -1.844398 2 C dxy
Vector 133 Occ=0.000000D+00 E= 4.202097D+00
MO Center= 5.7D-01, -5.2D-01, 8.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.769469 3 C s 39 -3.441926 2 C s
72 -3.217575 3 C s 43 3.006232 2 C s
64 -1.973931 3 C s 70 1.854021 3 C py
10 -1.680632 1 C s 40 -1.611725 2 C px
35 1.579841 2 C s 56 1.561505 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.271563D+00
MO Center= -3.7D-01, 6.8D-01, -6.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.635364 3 C s 39 -3.158977 2 C s
41 2.376598 2 C py 14 2.028647 1 C s
72 -1.865929 3 C s 53 1.856491 2 C dxx
85 -1.573141 3 C dyy 54 -1.291794 2 C dxy
10 1.244858 1 C s 129 1.194726 8 H s
Vector 135 Occ=0.000000D+00 E= 4.443719D+00
MO Center= 2.7D-03, 5.3D-02, 1.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.666519 1 C s 39 3.208831 2 C s
139 2.764194 9 H s 43 -2.544355 2 C s
68 -2.312833 3 C s 119 -2.182674 7 H s
82 -2.095734 3 C dxx 129 1.798140 8 H s
54 1.340175 2 C dxy 64 -1.315326 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643278D+00
MO Center= 7.3D-01, -3.4D-01, 9.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.355844 1 C s 43 -3.776077 2 C s
129 -2.445283 8 H s 85 2.024639 3 C dyy
53 -2.009154 2 C dxx 44 1.928701 2 C px
68 1.928256 3 C s 35 -1.917019 2 C s
139 -1.875984 9 H s 6 1.716236 1 C s
Vector 137 Occ=0.000000D+00 E= 4.914014D+00
MO Center= 6.2D-02, 3.6D-01, -2.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.243093 1 C s 53 -2.171569 2 C dxx
10 -1.910271 1 C s 139 -1.912208 9 H s
24 1.739930 1 C dxx 7 1.665108 1 C px
36 1.531949 2 C px 82 1.426989 3 C dxx
64 1.413797 3 C s 29 1.377582 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.049842D+00
MO Center= -1.4D+00, 7.1D-01, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.412340 1 C pz 22 1.208523 1 C dyz
20 -0.929048 1 C dxz 89 0.865327 4 H s
99 -0.868998 5 H s 94 0.770786 4 H pz
104 0.667934 5 H pz 90 -0.543600 4 H s
100 0.544653 5 H s 55 0.469664 2 C dxz
Vector 139 Occ=0.000000D+00 E= 5.063856D+00
MO Center= 3.7D-01, -7.4D-01, 6.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.845983 2 C px 14 1.812016 1 C s
73 -1.243964 3 C px 66 1.189529 3 C py
130 -1.120561 8 H s 74 -1.014455 3 C py
140 0.944343 9 H s 77 -0.824272 3 C dxy
133 0.786629 8 H py 121 -0.779072 7 H s
Vector 140 Occ=0.000000D+00 E= 5.184478D+00
MO Center= 3.8D-01, -8.4D-02, 4.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.037782 2 C s 54 -2.769570 2 C dxy
37 -2.632946 2 C py 66 -2.386498 3 C py
72 -2.359557 3 C s 119 2.129565 7 H s
83 1.828147 3 C dxy 139 -1.593660 9 H s
39 -1.554559 2 C s 65 1.537928 3 C px
Vector 141 Occ=0.000000D+00 E= 5.224925D+00
MO Center= -3.7D-01, -3.8D-02, -3.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.622294 2 C dyy 119 -2.345349 7 H s
82 -2.084421 3 C dxx 54 2.061287 2 C dxy
35 1.635533 2 C s 72 1.634877 3 C s
43 -1.506954 2 C s 8 1.423481 1 C py
45 1.394182 2 C py 64 -1.383496 3 C s
Vector 142 Occ=0.000000D+00 E= 8.655434D+00
MO Center= 7.0D-01, -2.1D-01, 8.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.398261 2 C s 64 -5.379782 3 C s
39 -4.750154 2 C s 35 -4.429864 2 C s
68 -3.485661 3 C s 14 -2.771112 1 C s
72 -2.434214 3 C s 76 2.295426 3 C dxx
79 2.266220 3 C dyy 81 2.271855 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812805D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.167530 1 C s 6 6.663911 1 C s
21 -3.165407 1 C dyy 23 -3.174970 1 C dzz
18 -3.131259 1 C dxx 27 -2.503995 1 C dyy
24 -2.396201 1 C dxx 29 -2.401207 1 C dzz
43 -2.264146 2 C s 14 1.893005 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948669D+00
MO Center= 6.2D-01, -1.6D-01, 7.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.762251 2 C s 68 -5.899657 3 C s
35 4.404516 2 C s 64 -4.259724 3 C s
43 -3.772900 2 C s 72 3.786962 3 C s
50 -2.317507 2 C dyy 52 -2.307197 2 C dzz
47 -2.273507 2 C dxx 79 2.192574 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465913D+01
MO Center= 6.8D-01, -2.6D-01, 8.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.239008 2 C s 64 -5.102428 3 C s
39 -4.993490 2 C s 68 -4.776473 3 C s
35 -3.391439 2 C s 14 -3.335212 1 C s
60 3.342474 3 C s 31 2.807848 2 C s
72 -2.254908 3 C s 53 2.008328 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532618D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.683905 1 C s 6 5.672185 1 C s
2 -4.379491 1 C s 39 -3.628964 2 C s
27 -2.771591 1 C dyy 23 -2.689868 1 C dzz
21 -2.669976 1 C dyy 18 -2.628340 1 C dxx
24 -2.614401 1 C dxx 29 -2.581623 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561380D+01
MO Center= 5.9D-01, -1.3D-01, 7.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.810239 2 C s 68 -6.676145 3 C s
43 -5.519695 2 C s 72 4.906143 3 C s
35 4.168616 2 C s 64 -3.648933 3 C s
31 -3.352224 2 C s 60 3.011109 3 C s
53 -2.489153 2 C dxx 58 -2.265317 2 C dzz
center of mass
--------------
x = 0.05101490 y = -0.00359894 z = 0.01070903
moments of inertia (a.u.)
------------------
69.387403929564 59.939315080274 -18.571907904381
59.939315080274 165.004504733523 8.399389276161
-18.571907904381 8.399389276161 218.720559656095
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137512 -0.062587 -0.062587 -0.012337
1 0 1 0 0.094380 0.045730 0.045730 0.002921
1 0 0 1 -0.018163 -0.067886 -0.067886 0.117608
2 2 0 0 -14.574938 -58.054332 -58.054332 101.533726
2 1 1 0 0.016424 17.918142 17.918142 -35.819861
2 1 0 1 0.199787 -5.746537 -5.746537 11.692862
2 0 2 0 -14.233582 -28.949174 -28.949174 43.664766
2 0 1 1 -0.072899 2.554581 2.554581 -5.182062
2 0 0 2 -16.394756 -11.664775 -11.664775 6.934793
Saving state for dft with suffix hess
/anfhome/eric.bylaska/Work/SNWC/arrows-189242/dft-b3lyp-189242.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 23.7 date: Fri Apr 25 19:54:43 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 24.2
Time prior to 1st pass: 24.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530587164 -1.89D+02 5.10D-05 8.83D-05 24.5
d= 0,ls=0.0,diis 2 -117.9530698936 -1.12D-05 1.51D-05 5.89D-06 24.7
d= 0,ls=0.0,diis 3 -117.9530697819 1.12D-07 8.35D-06 6.68D-06 24.9
Total DFT energy = -117.953069781913
One electron energy = -297.242501062077
Coulomb energy = 126.883533462497
Exchange-Corr. energy = -18.508632663828
Nuclear repulsion energy = 70.914530481494
Numeric. integr. density = 23.999995310067
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.209354 0.719612 -0.261952 0.004890 0.000135 -0.000121
2 C 0.593646 0.664450 0.049419 0.000000 0.000000 0.000000
3 C 1.988119 -1.409976 0.268262 0.000000 0.000000 0.000000
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 25.4 date: Fri Apr 25 19:54:45 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 25.5
Time prior to 1st pass: 25.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530594794 -1.89D+02 5.08D-05 8.75D-05 25.7
d= 0,ls=0.0,diis 2 -117.9530705855 -1.11D-05 1.51D-05 5.79D-06 25.9
d= 0,ls=0.0,diis 3 -117.9530704628 1.23D-07 8.41D-06 6.70D-06 26.1
Total DFT energy = -117.953070462824
One electron energy = -297.048363382095
Coulomb energy = 126.788095738754
Exchange-Corr. energy = -18.508420513229
Nuclear repulsion energy = 70.815617693746
Numeric. integr. density = 23.999994825181
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.229354 0.719612 -0.261952 -0.004754 -0.000089 -0.000019
2 C 0.593646 0.664450 0.049419 0.000000 0.000000 0.000000
3 C 1.988119 -1.409976 0.268262 0.000000 0.000000 0.000000
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 26.4 date: Fri Apr 25 19:54:46 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 26.6
Time prior to 1st pass: 26.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530551673 -1.89D+02 4.48D-05 8.19D-05 26.7
d= 0,ls=0.0,diis 2 -117.9530659965 -1.08D-05 9.28D-06 1.71D-06 27.0
d= 0,ls=0.0,diis 3 -117.9530661626 -1.66D-07 4.00D-06 3.28D-07 27.1
Total DFT energy = -117.953066162556
One electron energy = -297.128741292881
Coulomb energy = 126.827360569885
Exchange-Corr. energy = -18.508505828420
Nuclear repulsion energy = 70.856820388860
Numeric. integr. density = 23.999995428345
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.729612 -0.261952 0.000085 0.005734 -0.000088
2 C 0.593646 0.664450 0.049419 0.000000 0.000000 0.000000
3 C 1.988119 -1.409976 0.268262 0.000000 0.000000 0.000000
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 27.4 date: Fri Apr 25 19:54:47 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 27.5
Time prior to 1st pass: 27.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530553208 -1.89D+02 4.50D-05 8.22D-05 27.7
d= 0,ls=0.0,diis 2 -117.9530661586 -1.08D-05 9.05D-06 1.73D-06 27.9
d= 0,ls=0.0,diis 3 -117.9530663272 -1.69D-07 4.05D-06 3.18D-07 28.1
Total DFT energy = -117.953066327201
One electron energy = -297.161430914707
Coulomb energy = 126.843940035337
Exchange-Corr. energy = -18.508544408328
Nuclear repulsion energy = 70.872968960497
Numeric. integr. density = 23.999994720192
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.709612 -0.261952 -0.000114 -0.005774 -0.000075
2 C 0.593646 0.664450 0.049419 0.000000 0.000000 0.000000
3 C 1.988119 -1.409976 0.268262 0.000000 0.000000 0.000000
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 28.4 date: Fri Apr 25 19:54:48 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 28.6
Time prior to 1st pass: 28.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530577769 -1.89D+02 4.51D-05 8.19D-05 28.8
d= 0,ls=0.0,diis 2 -117.9530693580 -1.16D-05 9.29D-06 1.95D-06 29.0
d= 0,ls=0.0,diis 3 -117.9530695564 -1.98D-07 4.15D-06 4.01D-07 29.2
Total DFT energy = -117.953069556365
One electron energy = -297.156230209688
Coulomb energy = 126.841131249908
Exchange-Corr. energy = -18.508537222540
Nuclear repulsion energy = 70.870566625956
Numeric. integr. density = 23.999995109833
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.251952 -0.000054 0.000068 0.005169
2 C 0.593646 0.664450 0.049419 0.000000 0.000000 0.000000
3 C 1.988119 -1.409976 0.268262 0.000000 0.000000 0.000000
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 29.4 date: Fri Apr 25 19:54:49 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 29.6
Time prior to 1st pass: 29.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530560431 -1.89D+02 4.51D-05 8.20D-05 29.8
d= 0,ls=0.0,diis 2 -117.9530676193 -1.16D-05 9.32D-06 1.97D-06 30.0
d= 0,ls=0.0,diis 3 -117.9530678172 -1.98D-07 4.26D-06 4.21D-07 30.2
Total DFT energy = -117.953067817242
One electron energy = -297.133874614146
Coulomb energy = 126.830132539586
Exchange-Corr. energy = -18.508511937300
Nuclear repulsion energy = 70.859186194618
Numeric. integr. density = 23.999995070860
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.271952 0.000034 0.000078 -0.005363
2 C 0.593646 0.664450 0.049419 0.000000 0.000000 0.000000
3 C 1.988119 -1.409976 0.268262 0.000000 0.000000 0.000000
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 30.5 date: Fri Apr 25 19:54:50 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 30.7
Time prior to 1st pass: 30.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530498114 -1.89D+02 5.70D-05 1.18D-04 30.9
d= 0,ls=0.0,diis 2 -117.9530636123 -1.38D-05 1.78D-05 9.27D-06 31.1
d= 0,ls=0.0,diis 3 -117.9530637901 -1.78D-07 9.70D-06 6.93D-06 31.3
Total DFT energy = -117.953063790097
One electron energy = -297.119836199253
Coulomb energy = 126.822833336259
Exchange-Corr. energy = -18.509028875135
Nuclear repulsion energy = 70.852967948032
Numeric. integr. density = 23.999995292333
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.002072 -0.000068 -0.000229
2 C 0.603646 0.664450 0.049419 0.006118 -0.001096 0.000755
3 C 1.988119 -1.409976 0.268262 0.000000 0.000000 0.000000
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 31.6 date: Fri Apr 25 19:54:51 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 31.8
Time prior to 1st pass: 31.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530489325 -1.89D+02 5.72D-05 1.18D-04 31.9
d= 0,ls=0.0,diis 2 -117.9530627776 -1.38D-05 1.80D-05 9.30D-06 32.2
d= 0,ls=0.0,diis 3 -117.9530629554 -1.78D-07 9.86D-06 6.94D-06 32.4
Total DFT energy = -117.953062955357
One electron energy = -297.170988613928
Coulomb energy = 126.848721702663
Exchange-Corr. energy = -18.508031239881
Nuclear repulsion energy = 70.877235195789
Numeric. integr. density = 23.999994838676
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.002186 0.000117 0.000076
2 C 0.583646 0.664450 0.049419 -0.006236 0.001034 -0.000331
3 C 1.988119 -1.409976 0.268262 0.000000 0.000000 0.000000
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 32.7 date: Fri Apr 25 19:54:52 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 32.9
Time prior to 1st pass: 32.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530411456 -1.89D+02 6.27D-05 1.23D-04 33.1
d= 0,ls=0.0,diis 2 -117.9530545380 -1.34D-05 2.05D-05 9.97D-06 33.2
d= 0,ls=0.0,diis 3 -117.9530541841 3.54D-07 1.26D-05 1.14D-05 33.4
d= 0,ls=0.0,diis 4 -117.9530555552 -1.37D-06 3.23D-06 7.76D-07 33.5
d= 0,ls=0.0,diis 5 -117.9530556479 -9.26D-08 8.84D-07 5.84D-08 33.7
Total DFT energy = -117.953055647853
One electron energy = -297.066746255629
Coulomb energy = 126.795090015083
Exchange-Corr. energy = -18.507329628651
Nuclear repulsion energy = 70.825930221344
Numeric. integr. density = 23.999994592838
Total iterative time = 0.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.000001 -0.000871 -0.000078
2 C 0.593646 0.674450 0.049419 -0.000991 0.007892 -0.000105
3 C 1.988119 -1.409976 0.268262 0.000000 0.000000 0.000000
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 34.1 date: Fri Apr 25 19:54:54 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 34.3
Time prior to 1st pass: 34.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530406200 -1.89D+02 6.32D-05 1.24D-04 34.4
d= 0,ls=0.0,diis 2 -117.9530540844 -1.35D-05 2.11D-05 1.01D-05 34.7
d= 0,ls=0.0,diis 3 -117.9530537854 2.99D-07 1.26D-05 1.11D-05 34.8
d= 0,ls=0.0,diis 4 -117.9530551187 -1.33D-06 3.15D-06 7.43D-07 35.0
d= 0,ls=0.0,diis 5 -117.9530552074 -8.87D-08 9.25D-07 5.98D-08 35.2
Total DFT energy = -117.953055207372
One electron energy = -297.223914362177
Coulomb energy = 126.876463147796
Exchange-Corr. energy = -18.509745029444
Nuclear repulsion energy = 70.904141036452
Numeric. integr. density = 23.999995503457
Total iterative time = 0.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000035 0.000919 -0.000086
2 C 0.593646 0.654450 0.049419 0.001075 -0.007942 0.000548
3 C 1.988119 -1.409976 0.268262 0.000000 0.000000 0.000000
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 35.5 date: Fri Apr 25 19:54:55 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 35.6
Time prior to 1st pass: 35.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530750423 -1.89D+02 7.88D-05 6.22D-05 35.8
d= 0,ls=0.0,diis 2 -117.9530848856 -9.84D-06 6.41D-06 4.66D-07 36.1
d= 0,ls=0.0,diis 3 -117.9530849611 -7.56D-08 2.22D-06 2.62D-07 36.3
Total DFT energy = -117.953084961147
One electron energy = -297.144121331027
Coulomb energy = 126.835046210917
Exchange-Corr. energy = -18.508573797733
Nuclear repulsion energy = 70.864563956697
Numeric. integr. density = 23.999995105583
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.000135 0.000021 -0.000826
2 C 0.593646 0.664450 0.059419 0.000523 -0.000357 0.001796
3 C 1.988119 -1.409976 0.268262 0.000000 0.000000 0.000000
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 36.6 date: Fri Apr 25 19:54:56 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 36.7
Time prior to 1st pass: 36.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530793036 -1.89D+02 7.90D-05 6.22D-05 36.9
d= 0,ls=0.0,diis 2 -117.9530891487 -9.85D-06 6.45D-06 4.78D-07 37.1
d= 0,ls=0.0,diis 3 -117.9530892230 -7.43D-08 2.27D-06 2.82D-07 37.3
Total DFT energy = -117.953089223006
One electron energy = -297.145519907292
Coulomb energy = 126.836037535890
Exchange-Corr. energy = -18.508458839435
Nuclear repulsion energy = 70.864851987830
Numeric. integr. density = 23.999995030719
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000172 0.000031 0.000661
2 C 0.593646 0.664450 0.039419 -0.000579 0.000318 -0.001370
3 C 1.988119 -1.409976 0.268262 0.000000 0.000000 0.000000
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 37.6 date: Fri Apr 25 19:54:57 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 37.8
Time prior to 1st pass: 37.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530468345 -1.89D+02 5.02D-05 1.08D-04 37.9
d= 0,ls=0.0,diis 2 -117.9530586161 -1.18D-05 1.60D-05 7.00D-06 38.2
d= 0,ls=0.0,diis 3 -117.9530583113 3.05D-07 1.06D-05 8.71D-06 38.4
d= 0,ls=0.0,diis 4 -117.9530593404 -1.03D-06 2.80D-06 5.84D-07 38.6
d= 0,ls=0.0,diis 5 -117.9530594093 -6.88D-08 8.32D-07 4.35D-08 38.8
Total DFT energy = -117.953059409259
One electron energy = -297.058307553006
Coulomb energy = 126.790766075295
Exchange-Corr. energy = -18.507554226808
Nuclear repulsion energy = 70.822036295260
Numeric. integr. density = 23.999994927966
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.000212 0.000333 -0.000125
2 C 0.593646 0.664450 0.049419 -0.002444 0.001938 -0.000056
3 C 1.998119 -1.409976 0.268262 0.007100 -0.000895 0.000457
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 39.1 date: Fri Apr 25 19:54:59 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 39.3
Time prior to 1st pass: 39.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530479344 -1.89D+02 4.99D-05 1.08D-04 39.5
d= 0,ls=0.0,diis 2 -117.9530597521 -1.18D-05 1.59D-05 6.87D-06 39.7
d= 0,ls=0.0,diis 3 -117.9530594836 2.68D-07 1.04D-05 8.31D-06 39.9
d= 0,ls=0.0,diis 4 -117.9530604636 -9.80D-07 2.70D-06 5.60D-07 40.0
Total DFT energy = -117.953060463559
One electron energy = -297.232332981388
Coulomb energy = 126.880768464707
Exchange-Corr. energy = -18.509493623812
Nuclear repulsion energy = 70.907997676934
Numeric. integr. density = 23.999995215513
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000260 -0.000287 -0.000037
2 C 0.593646 0.664450 0.049419 0.002421 -0.002037 0.000491
3 C 1.978119 -1.409976 0.268262 -0.006924 0.000967 -0.000904
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 40.3 date: Fri Apr 25 19:55:00 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 40.5
Time prior to 1st pass: 40.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530422555 -1.89D+02 5.65D-05 1.25D-04 40.7
d= 0,ls=0.0,diis 2 -117.9530548986 -1.26D-05 2.17D-05 1.21D-05 41.0
d= 0,ls=0.0,diis 3 -117.9530544281 4.71D-07 1.33D-05 1.46D-05 41.2
d= 0,ls=0.0,diis 4 -117.9530561859 -1.76D-06 3.32D-06 7.67D-07 41.4
d= 0,ls=0.0,diis 5 -117.9530562747 -8.88D-08 9.36D-07 5.81D-08 41.6
Total DFT energy = -117.953056274748
One electron energy = -297.241048228443
Coulomb energy = 126.885048966749
Exchange-Corr. energy = -18.509820952986
Nuclear repulsion energy = 70.912763939933
Numeric. integr. density = 23.999995101022
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000081 0.000044 -0.000073
2 C 0.593646 0.664450 0.049419 0.001983 -0.004205 0.000553
3 C 1.988119 -1.399976 0.268262 -0.000961 0.007726 -0.000559
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 41.9 date: Fri Apr 25 19:55:01 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 42.1
Time prior to 1st pass: 42.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530426696 -1.89D+02 5.61D-05 1.24D-04 42.3
d= 0,ls=0.0,diis 2 -117.9530552352 -1.26D-05 2.18D-05 1.21D-05 42.5
d= 0,ls=0.0,diis 3 -117.9530546898 5.45D-07 1.35D-05 1.51D-05 42.7
d= 0,ls=0.0,diis 4 -117.9530565228 -1.83D-06 3.33D-06 7.91D-07 42.9
d= 0,ls=0.0,diis 5 -117.9530566149 -9.21D-08 9.23D-07 5.75D-08 43.1
Total DFT energy = -117.953056614925
One electron energy = -297.049817663799
Coulomb energy = 126.786606932849
Exchange-Corr. energy = -18.507252699721
Nuclear repulsion energy = 70.817406815746
Numeric. integr. density = 23.999995011578
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.000041 0.000006 -0.000090
2 C 0.593646 0.664450 0.049419 -0.001951 0.004085 -0.000112
3 C 1.988119 -1.419976 0.268262 0.000892 -0.007703 0.000086
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 43.4 date: Fri Apr 25 19:55:03 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 43.5
Time prior to 1st pass: 43.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530826298 -1.89D+02 5.40D-05 5.96D-05 43.7
d= 0,ls=0.0,diis 2 -117.9530914991 -8.87D-06 5.68D-06 4.12D-07 44.0
d= 0,ls=0.0,diis 3 -117.9530915505 -5.14D-08 2.37D-06 3.66D-07 44.1
Total DFT energy = -117.953091550515
One electron energy = -297.133451970532
Coulomb energy = 126.830264073780
Exchange-Corr. energy = -18.508444918744
Nuclear repulsion energy = 70.858541264981
Numeric. integr. density = 23.999995050204
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.000025 0.000060 -0.000009
2 C 0.593646 0.664450 0.049419 -0.000292 0.000313 -0.000343
3 C 1.988119 -1.409976 0.278262 0.000719 -0.000320 0.000917
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 44.4 date: Fri Apr 25 19:55:04 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 44.6
Time prior to 1st pass: 44.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530780455 -1.89D+02 5.40D-05 5.97D-05 44.8
d= 0,ls=0.0,diis 2 -117.9530869183 -8.87D-06 5.75D-06 3.95D-07 45.0
d= 0,ls=0.0,diis 3 -117.9530869740 -5.57D-08 2.28D-06 3.20D-07 45.2
Total DFT energy = -117.953086973987
One electron energy = -297.156374141201
Coulomb energy = 126.840930833149
Exchange-Corr. energy = -18.508588019026
Nuclear repulsion energy = 70.870944353091
Numeric. integr. density = 23.999995082999
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000064 -0.000009 -0.000155
2 C 0.593646 0.664450 0.049419 0.000241 -0.000341 0.000768
3 C 1.988119 -1.409976 0.258262 -0.000650 0.000345 -0.001376
4 H -2.750500 1.669288 -2.017039 0.000000 0.000000 0.000000
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 45.4 date: Fri Apr 25 19:55:05 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 45.6
Time prior to 1st pass: 45.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530895799 -1.89D+02 2.18D-05 1.10D-05 45.8
d= 0,ls=0.0,diis 2 -117.9530910021 -1.42D-06 5.22D-06 4.85D-07 46.0
d= 0,ls=0.0,diis 3 -117.9530909945 7.60D-09 2.77D-06 5.81D-07 46.2
Total DFT energy = -117.953090994470
One electron energy = -297.160506605680
Coulomb energy = 126.843097776328
Exchange-Corr. energy = -18.508963494483
Nuclear repulsion energy = 70.873281329365
Numeric. integr. density = 23.999995096650
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.000576 0.000290 -0.000629
2 C 0.593646 0.664450 0.049419 -0.000134 0.000176 -0.000082
3 C 1.988119 -1.409976 0.268262 -0.000005 -0.000004 -0.000230
4 H -2.740500 1.669288 -2.017039 0.000731 -0.000291 0.000615
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 46.5 date: Fri Apr 25 19:55:06 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 46.7
Time prior to 1st pass: 46.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530906521 -1.89D+02 2.18D-05 1.10D-05 46.9
d= 0,ls=0.0,diis 2 -117.9530920706 -1.42D-06 5.35D-06 5.00D-07 47.1
d= 0,ls=0.0,diis 3 -117.9530920619 8.65D-09 2.83D-06 6.04D-07 47.3
Total DFT energy = -117.953092061917
One electron energy = -297.129955583817
Coulomb energy = 126.828381421479
Exchange-Corr. energy = -18.508086387266
Nuclear repulsion energy = 70.856568487687
Numeric. integr. density = 23.999995037295
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000622 -0.000240 0.000467
2 C 0.593646 0.664450 0.049419 0.000087 -0.000214 0.000509
3 C 1.988119 -1.409976 0.268262 0.000075 0.000026 -0.000228
4 H -2.760500 1.669288 -2.017039 -0.000633 0.000353 -0.000584
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 47.6 date: Fri Apr 25 19:55:07 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 47.7
Time prior to 1st pass: 47.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530874315 -1.89D+02 1.92D-05 1.54D-05 47.9
d= 0,ls=0.0,diis 2 -117.9530893007 -1.87D-06 6.68D-06 1.10D-06 48.1
d= 0,ls=0.0,diis 3 -117.9530893093 -8.67D-09 3.76D-06 1.05D-06 48.3
Total DFT energy = -117.953089309328
One electron energy = -297.129558788706
Coulomb energy = 126.828409817339
Exchange-Corr. energy = -18.507792770606
Nuclear repulsion energy = 70.855852432645
Numeric. integr. density = 23.999994860368
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000258 -0.000984 0.000912
2 C 0.593646 0.664450 0.049419 0.000021 -0.000043 0.000211
3 C 1.988119 -1.409976 0.268262 0.000043 0.000017 -0.000226
4 H -2.750500 1.679288 -2.017039 -0.000269 0.001089 -0.001094
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 48.6 date: Fri Apr 25 19:55:08 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 48.8
Time prior to 1st pass: 48.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530879893 -1.89D+02 1.92D-05 1.55D-05 49.0
d= 0,ls=0.0,diis 2 -117.9530898630 -1.87D-06 6.65D-06 1.09D-06 49.2
d= 0,ls=0.0,diis 3 -117.9530898734 -1.04D-08 3.74D-06 1.02D-06 49.4
Total DFT energy = -117.953089873410
One electron energy = -297.160904818259
Coulomb energy = 126.843062617704
Exchange-Corr. energy = -18.509258870310
Nuclear repulsion energy = 70.874011197455
Numeric. integr. density = 23.999995280535
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.000225 0.001032 -0.001091
2 C 0.593646 0.664450 0.049419 -0.000066 0.000005 0.000218
3 C 1.988119 -1.409976 0.268262 0.000027 0.000005 -0.000232
4 H -2.750500 1.659288 -2.017039 0.000376 -0.001026 0.001140
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 49.7 date: Fri Apr 25 19:55:09 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 49.9
Time prior to 1st pass: 49.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530785041 -1.89D+02 2.83D-05 3.13D-05 50.1
d= 0,ls=0.0,diis 2 -117.9530816941 -3.19D-06 1.04D-05 3.31D-06 50.3
d= 0,ls=0.0,diis 3 -117.9530818197 -1.26D-07 5.79D-06 2.26D-06 50.5
Total DFT energy = -117.953081819731
One electron energy = -297.173307835888
Coulomb energy = 126.849046669349
Exchange-Corr. energy = -18.509911156731
Nuclear repulsion energy = 70.881090503539
Numeric. integr. density = 23.999994887029
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.000519 0.001056 -0.002409
2 C 0.593646 0.664450 0.049419 -0.000056 0.000002 0.000209
3 C 1.988119 -1.409976 0.268262 0.000024 0.000009 -0.000230
4 H -2.750500 1.669288 -2.007039 0.000663 -0.001108 0.002566
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 50.9 date: Fri Apr 25 19:55:10 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 51.0
Time prior to 1st pass: 51.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530791133 -1.89D+02 2.80D-05 3.10D-05 51.2
d= 0,ls=0.0,diis 2 -117.9530822823 -3.17D-06 1.03D-05 3.26D-06 51.4
d= 0,ls=0.0,diis 3 -117.9530824014 -1.19D-07 5.80D-06 2.27D-06 51.6
Total DFT energy = -117.953082401385
One electron energy = -297.117320875473
Coulomb energy = 126.822504511998
Exchange-Corr. energy = -18.507152426429
Nuclear repulsion energy = 70.848886388520
Numeric. integr. density = 23.999995257342
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000534 -0.000964 0.002190
2 C 0.593646 0.664450 0.049419 0.000011 -0.000041 0.000221
3 C 1.988119 -1.409976 0.268262 0.000045 0.000014 -0.000228
4 H -2.750500 1.669288 -2.027039 -0.000538 0.001128 -0.002477
5 H -3.115357 1.771482 1.272878 0.000000 0.000000 0.000000
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 52.0 date: Fri Apr 25 19:55:12 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 52.2
Time prior to 1st pass: 52.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530886761 -1.89D+02 2.34D-05 1.48D-05 52.4
d= 0,ls=0.0,diis 2 -117.9530904042 -1.73D-06 6.95D-06 1.11D-06 52.6
d= 0,ls=0.0,diis 3 -117.9530904128 -8.57D-09 3.85D-06 1.06D-06 52.8
Total DFT energy = -117.953090412812
One electron energy = -297.166220005709
Coulomb energy = 126.845836656244
Exchange-Corr. energy = -18.509255746594
Nuclear repulsion energy = 70.876548683247
Numeric. integr. density = 23.999995051917
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.000881 0.000559 0.000745
2 C 0.593646 0.664450 0.049419 -0.000197 0.000193 0.000460
3 C 1.988119 -1.409976 0.268262 -0.000006 -0.000004 -0.000236
4 H -2.750500 1.669288 -2.017039 0.000087 -0.000019 -0.000034
5 H -3.105357 1.771482 1.272878 0.000951 -0.000642 -0.000888
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 53.1 date: Fri Apr 25 19:55:13 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 53.3
Time prior to 1st pass: 53.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530874357 -1.89D+02 2.34D-05 1.48D-05 53.5
d= 0,ls=0.0,diis 2 -117.9530891584 -1.72D-06 7.02D-06 1.12D-06 53.7
d= 0,ls=0.0,diis 3 -117.9530891659 -7.54D-09 3.85D-06 1.08D-06 53.9
Total DFT energy = -117.953089165893
One electron energy = -297.124280083728
Coulomb energy = 126.825655835606
Exchange-Corr. energy = -18.507796372716
Nuclear repulsion energy = 70.853331454945
Numeric. integr. density = 23.999995082552
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000924 -0.000501 -0.000898
2 C 0.593646 0.664450 0.049419 0.000149 -0.000230 -0.000030
3 C 1.988119 -1.409976 0.268262 0.000076 0.000027 -0.000223
4 H -2.750500 1.669288 -2.017039 0.000016 0.000080 0.000065
5 H -3.125357 1.771482 1.272878 -0.001085 0.000586 0.000893
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 54.2 date: Fri Apr 25 19:55:14 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 54.4
Time prior to 1st pass: 54.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530871531 -1.89D+02 1.99D-05 1.69D-05 54.6
d= 0,ls=0.0,diis 2 -117.9530891423 -1.99D-06 7.31D-06 1.32D-06 54.8
d= 0,ls=0.0,diis 3 -117.9530891596 -1.73D-08 4.02D-06 1.19D-06 55.0
Total DFT energy = -117.953089159641
One electron energy = -297.127958261413
Coulomb energy = 126.827632751387
Exchange-Corr. energy = -18.507710438578
Nuclear repulsion energy = 70.854946788963
Numeric. integr. density = 23.999994864597
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000517 -0.001106 -0.001055
2 C 0.593646 0.664450 0.049419 0.000020 -0.000042 0.000231
3 C 1.988119 -1.409976 0.268262 0.000044 0.000017 -0.000231
4 H -2.750500 1.669288 -2.017039 -0.000021 0.000111 0.000124
5 H -3.115357 1.781482 1.272878 -0.000675 0.001170 0.001085
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 55.3 date: Fri Apr 25 19:55:15 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 55.4
Time prior to 1st pass: 55.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530865937 -1.89D+02 1.99D-05 1.69D-05 55.6
d= 0,ls=0.0,diis 2 -117.9530885896 -2.00D-06 7.38D-06 1.31D-06 55.9
d= 0,ls=0.0,diis 3 -117.9530886088 -1.91D-08 4.07D-06 1.17D-06 56.0
Total DFT energy = -117.953088608765
One electron energy = -297.162521115510
Coulomb energy = 126.843847269372
Exchange-Corr. energy = -18.509342351412
Nuclear repulsion energy = 70.874927588785
Numeric. integr. density = 23.999995271393
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.000490 0.001157 0.000909
2 C 0.593646 0.664450 0.049419 -0.000065 0.000004 0.000198
3 C 1.988119 -1.409976 0.268262 0.000026 0.000005 -0.000228
4 H -2.750500 1.669288 -2.017039 0.000124 -0.000050 -0.000093
5 H -3.115357 1.761482 1.272878 0.000554 -0.001220 -0.001087
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 56.3 date: Fri Apr 25 19:55:16 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 56.5
Time prior to 1st pass: 56.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530817269 -1.89D+02 2.62D-05 2.58D-05 56.7
d= 0,ls=0.0,diis 2 -117.9530844717 -2.74D-06 8.99D-06 2.42D-06 56.9
d= 0,ls=0.0,diis 3 -117.9530845522 -8.05D-08 5.11D-06 1.76D-06 57.2
Total DFT energy = -117.953084552188
One electron energy = -297.122476237546
Coulomb energy = 126.825065802061
Exchange-Corr. energy = -18.507343662288
Nuclear repulsion energy = 70.851669545586
Numeric. integr. density = 23.999995270942
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000806 -0.000943 -0.001936
2 C 0.593646 0.664450 0.049419 -0.000028 0.000007 0.000271
3 C 1.988119 -1.409976 0.268262 0.000036 0.000010 -0.000229
4 H -2.750500 1.669288 -2.017039 0.000165 -0.000112 -0.000216
5 H -3.115357 1.771482 1.282878 -0.000944 0.001045 0.002038
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 57.5 date: Fri Apr 25 19:55:17 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 57.6
Time prior to 1st pass: 57.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530817009 -1.89D+02 2.64D-05 2.60D-05 57.8
d= 0,ls=0.0,diis 2 -117.9530844618 -2.76D-06 9.09D-06 2.45D-06 58.0
d= 0,ls=0.0,diis 3 -117.9530845467 -8.49D-08 5.06D-06 1.75D-06 58.2
Total DFT energy = -117.953084546717
One electron energy = -297.168093347658
Coulomb energy = 126.846458536930
Exchange-Corr. energy = -18.509716011506
Nuclear repulsion energy = 70.878266275517
Numeric. integr. density = 23.999994871256
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.000796 0.001027 0.001803
2 C 0.593646 0.664450 0.049419 -0.000016 -0.000046 0.000157
3 C 1.988119 -1.409976 0.268262 0.000034 0.000012 -0.000229
4 H -2.750500 1.669288 -2.017039 -0.000063 0.000174 0.000251
5 H -3.115357 1.771482 1.262878 0.000840 -0.001127 -0.002054
6 H -3.014147 -1.179940 -0.289812 0.000000 0.000000 0.000000
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 58.6 date: Fri Apr 25 19:55:18 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 58.8
Time prior to 1st pass: 58.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530887173 -1.89D+02 2.06D-05 1.37D-05 59.0
d= 0,ls=0.0,diis 2 -117.9530903419 -1.62D-06 5.31D-06 7.72D-07 59.2
d= 0,ls=0.0,diis 3 -117.9530903552 -1.32D-08 2.65D-06 6.99D-07 59.4
Total DFT energy = -117.953090355164
One electron energy = -297.166631921470
Coulomb energy = 126.845875083264
Exchange-Corr. energy = -18.509171323522
Nuclear repulsion energy = 70.876837806565
Numeric. integr. density = 23.999994379884
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.000818 -0.000861 -0.000094
2 C 0.593646 0.664450 0.049419 -0.000171 -0.000354 0.000210
3 C 1.988119 -1.409976 0.268262 0.000055 0.000002 -0.000226
4 H -2.750500 1.669288 -2.017039 0.000078 0.000107 0.000033
5 H -3.115357 1.771482 1.272878 -0.000012 0.000104 -0.000009
6 H -3.004147 -1.179940 -0.289812 0.000924 0.000993 0.000066
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 59.7 date: Fri Apr 25 19:55:19 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 59.9
Time prior to 1st pass: 59.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530885089 -1.89D+02 2.06D-05 1.37D-05 60.1
d= 0,ls=0.0,diis 2 -117.9530901311 -1.62D-06 5.24D-06 7.80D-07 60.2
d= 0,ls=0.0,diis 3 -117.9530901436 -1.25D-08 2.71D-06 7.14D-07 60.5
Total DFT energy = -117.953090143609
One electron energy = -297.123867888300
Coulomb energy = 126.825618444310
Exchange-Corr. energy = -18.507879981981
Nuclear repulsion energy = 70.853039282363
Numeric. integr. density = 23.999995751963
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000862 0.000903 -0.000069
2 C 0.593646 0.664450 0.049419 0.000123 0.000314 0.000219
3 C 1.988119 -1.409976 0.268262 0.000015 0.000020 -0.000232
4 H -2.750500 1.669288 -2.017039 0.000025 -0.000045 -0.000001
5 H -3.115357 1.771482 1.272878 -0.000120 -0.000152 0.000024
6 H -3.024147 -1.179940 -0.289812 -0.000945 -0.001009 0.000023
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 60.7 date: Fri Apr 25 19:55:20 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 60.9
Time prior to 1st pass: 60.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530761843 -1.89D+02 3.12D-05 3.57D-05 61.1
d= 0,ls=0.0,diis 2 -117.9530796850 -3.50D-06 1.11D-05 3.82D-06 61.3
d= 0,ls=0.0,diis 3 -117.9530798422 -1.57D-07 5.33D-06 2.52D-06 61.5
Total DFT energy = -117.953079842240
One electron energy = -297.172766715347
Coulomb energy = 126.848601230168
Exchange-Corr. energy = -18.510034427263
Nuclear repulsion energy = 70.881120070202
Numeric. integr. density = 23.999995410372
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.000905 -0.002740 -0.000111
2 C 0.593646 0.664450 0.049419 -0.000044 -0.000003 0.000211
3 C 1.988119 -1.409976 0.268262 0.000041 0.000034 -0.000229
4 H -2.750500 1.669288 -2.017039 0.000009 -0.000102 0.000015
5 H -3.115357 1.771482 1.272878 -0.000115 -0.000172 0.000008
6 H -3.014147 -1.169940 -0.289812 0.001014 0.002989 0.000077
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 61.8 date: Fri Apr 25 19:55:21 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 61.9
Time prior to 1st pass: 61.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530762598 -1.89D+02 3.10D-05 3.53D-05 62.1
d= 0,ls=0.0,diis 2 -117.9530797324 -3.47D-06 1.11D-05 3.74D-06 62.3
d= 0,ls=0.0,diis 3 -117.9530798803 -1.48D-07 5.46D-06 2.52D-06 62.5
Total DFT energy = -117.953079880268
One electron energy = -297.117900198165
Coulomb energy = 126.822971408260
Exchange-Corr. energy = -18.507032567584
Nuclear repulsion energy = 70.848881477221
Numeric. integr. density = 23.999994704533
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000902 0.002712 -0.000054
2 C 0.593646 0.664450 0.049419 -0.000001 -0.000034 0.000218
3 C 1.988119 -1.409976 0.268262 0.000029 -0.000012 -0.000229
4 H -2.750500 1.669288 -2.017039 0.000093 0.000163 0.000017
5 H -3.115357 1.771482 1.272878 -0.000017 0.000123 0.000007
6 H -3.014147 -1.189940 -0.289812 -0.000990 -0.002937 0.000013
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 62.8 date: Fri Apr 25 19:55:22 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 63.0
Time prior to 1st pass: 63.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530909540 -1.89D+02 1.38D-05 8.99D-06 63.2
d= 0,ls=0.0,diis 2 -117.9530922821 -1.33D-06 1.66D-06 4.62D-08 63.4
d= 0,ls=0.0,diis 3 -117.9530922932 -1.11D-08 4.30D-07 4.34D-09 63.6
Total DFT energy = -117.953092293179
One electron energy = -297.146703444222
Coulomb energy = 126.836449475934
Exchange-Corr. energy = -18.508548780416
Nuclear repulsion energy = 70.865710455525
Numeric. integr. density = 23.999994985515
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000008 0.000004 -0.000557
2 C 0.593646 0.664450 0.049419 -0.000037 -0.000058 0.000206
3 C 1.988119 -1.409976 0.268262 0.000038 0.000009 -0.000233
4 H -2.750500 1.669288 -2.017039 0.000162 0.000288 0.000030
5 H -3.115357 1.771482 1.272878 -0.000166 -0.000251 0.000009
6 H -3.014147 -1.179940 -0.279812 0.000011 0.000015 0.000500
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 63.9 date: Fri Apr 25 19:55:23 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 64.0
Time prior to 1st pass: 64.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530918269 -1.89D+02 1.38D-05 8.99D-06 64.2
d= 0,ls=0.0,diis 2 -117.9530931552 -1.33D-06 1.99D-06 4.65D-08 64.5
d= 0,ls=0.0,diis 3 -117.9530931662 -1.10D-08 4.67D-07 5.27D-09 64.7
Total DFT energy = -117.953093166199
One electron energy = -297.143702459446
Coulomb energy = 126.835007652105
Exchange-Corr. energy = -18.508499608734
Nuclear repulsion energy = 70.864101249877
Numeric. integr. density = 23.999995165400
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000034 0.000058 0.000394
2 C 0.593646 0.664450 0.049419 -0.000007 0.000018 0.000223
3 C 1.988119 -1.409976 0.268262 0.000033 0.000013 -0.000225
4 H -2.750500 1.669288 -2.017039 -0.000060 -0.000227 0.000002
5 H -3.115357 1.771482 1.272878 0.000034 0.000201 0.000007
6 H -3.014147 -1.179940 -0.299812 -0.000032 -0.000051 -0.000412
7 H 1.530415 2.490029 0.088798 0.000000 0.000000 0.000000
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 65.1 date: Fri Apr 25 19:55:25 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 65.2
Time prior to 1st pass: 65.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530870912 -1.89D+02 2.71D-05 1.58D-05 65.4
d= 0,ls=0.0,diis 2 -117.9530888269 -1.74D-06 7.69D-06 1.23D-06 65.6
d= 0,ls=0.0,diis 3 -117.9530887062 1.21D-07 4.87D-06 2.19D-06 65.8
Total DFT energy = -117.953088706237
One electron energy = -297.128283102457
Coulomb energy = 126.827950511919
Exchange-Corr. energy = -18.507751812828
Nuclear repulsion energy = 70.854995697130
Numeric. integr. density = 23.999994889501
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.000103 -0.000254 -0.000089
2 C 0.593646 0.664450 0.049419 -0.001142 -0.001126 0.000176
3 C 1.988119 -1.409976 0.268262 0.000142 0.000190 -0.000231
4 H -2.750500 1.669288 -2.017039 0.000058 0.000037 0.000007
5 H -3.115357 1.771482 1.272878 -0.000060 -0.000018 0.000017
6 H -3.014147 -1.179940 -0.289812 -0.000068 -0.000007 0.000035
7 H 1.540415 2.490029 0.088798 0.001194 0.001154 -0.000027
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 66.1 date: Fri Apr 25 19:55:26 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 66.4
Time prior to 1st pass: 66.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530872472 -1.89D+02 2.72D-05 1.58D-05 66.6
d= 0,ls=0.0,diis 2 -117.9530889824 -1.74D-06 7.69D-06 1.22D-06 66.8
d= 0,ls=0.0,diis 3 -117.9530888639 1.19D-07 4.83D-06 2.16D-06 67.0
Total DFT energy = -117.953088863873
One electron energy = -297.162207802024
Coulomb energy = 126.843539925867
Exchange-Corr. energy = -18.509301023499
Nuclear repulsion energy = 70.874880035782
Numeric. integr. density = 23.999995244271
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000144 0.000306 -0.000075
2 C 0.593646 0.664450 0.049419 0.001094 0.001103 0.000253
3 C 1.988119 -1.409976 0.268262 -0.000073 -0.000169 -0.000228
4 H -2.750500 1.669288 -2.017039 0.000045 0.000025 0.000025
5 H -3.115357 1.771482 1.272878 -0.000072 -0.000031 -0.000002
6 H -3.014147 -1.179940 -0.289812 0.000051 -0.000018 0.000053
7 H 1.520415 2.490029 0.088798 -0.001180 -0.001161 -0.000150
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 67.3 date: Fri Apr 25 19:55:27 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 67.4
Time prior to 1st pass: 67.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530768625 -1.89D+02 3.84D-05 3.43D-05 67.6
d= 0,ls=0.0,diis 2 -117.9530801152 -3.25D-06 1.38D-05 5.07D-06 67.9
d= 0,ls=0.0,diis 3 -117.9530798864 2.29D-07 8.77D-06 6.72D-06 68.0
Total DFT energy = -117.953079886415
One electron energy = -297.112325499601
Coulomb energy = 126.820214092445
Exchange-Corr. energy = -18.506956819517
Nuclear repulsion energy = 70.845988340258
Numeric. integr. density = 23.999995191343
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000030 0.000051 -0.000081
2 C 0.593646 0.664450 0.049419 -0.001029 -0.002657 0.000180
3 C 1.988119 -1.409976 0.268262 -0.000099 -0.000229 -0.000233
4 H -2.750500 1.669288 -2.017039 0.000040 0.000037 0.000008
5 H -3.115357 1.771482 1.272878 -0.000079 -0.000018 0.000013
6 H -3.014147 -1.179940 -0.289812 -0.000004 -0.000005 0.000045
7 H 1.530415 2.500029 0.088798 0.001138 0.002836 -0.000052
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 68.3 date: Fri Apr 25 19:55:28 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 68.5
Time prior to 1st pass: 68.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530766971 -1.89D+02 3.87D-05 3.47D-05 68.7
d= 0,ls=0.0,diis 2 -117.9530799674 -3.27D-06 1.38D-05 5.16D-06 69.0
d= 0,ls=0.0,diis 3 -117.9530797443 2.23D-07 8.71D-06 6.75D-06 69.1
Total DFT energy = -117.953079744325
One electron energy = -297.178358625061
Coulomb energy = 126.851368912160
Exchange-Corr. energy = -18.510109957284
Nuclear repulsion energy = 70.884019925860
Numeric. integr. density = 23.999994945134
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000008 -0.000002 -0.000083
2 C 0.593646 0.664450 0.049419 0.001028 0.002688 0.000250
3 C 1.988119 -1.409976 0.268262 0.000170 0.000252 -0.000225
4 H -2.750500 1.669288 -2.017039 0.000063 0.000024 0.000025
5 H -3.115357 1.771482 1.272878 -0.000052 -0.000031 0.000002
6 H -3.014147 -1.179940 -0.289812 -0.000014 -0.000020 0.000043
7 H 1.530415 2.480029 0.088798 -0.001169 -0.002895 -0.000126
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 69.5 date: Fri Apr 25 19:55:29 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 69.7
Time prior to 1st pass: 69.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530926644 -1.89D+02 3.61D-05 9.52D-06 69.9
d= 0,ls=0.0,diis 2 -117.9530945288 -1.86D-06 3.38D-06 9.65D-08 70.1
d= 0,ls=0.0,diis 3 -117.9530945581 -2.93D-08 8.90D-07 1.66D-08 70.3
Total DFT energy = -117.953094558053
One electron energy = -297.144475228587
Coulomb energy = 126.835411065135
Exchange-Corr. energy = -18.508494757800
Nuclear repulsion energy = 70.864464363199
Numeric. integr. density = 23.999995040741
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.000001 -0.000006 -0.000055
2 C 0.593646 0.664450 0.049419 -0.000066 -0.000070 -0.000204
3 C 1.988119 -1.409976 0.268262 0.000047 0.000036 -0.000162
4 H -2.750500 1.669288 -2.017039 0.000059 0.000031 0.000017
5 H -3.115357 1.771482 1.272878 -0.000073 -0.000023 0.000010
6 H -3.014147 -1.179940 -0.289812 -0.000017 -0.000012 0.000061
7 H 1.530415 2.490029 0.098798 0.000073 0.000051 0.000179
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 70.6 date: Fri Apr 25 19:55:30 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 70.8
Time prior to 1st pass: 70.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530909075 -1.89D+02 3.61D-05 9.51D-06 71.0
d= 0,ls=0.0,diis 2 -117.9530927715 -1.86D-06 3.56D-06 9.50D-08 71.3
d= 0,ls=0.0,diis 3 -117.9530928013 -2.98D-08 8.81D-07 1.32D-08 71.4
Total DFT energy = -117.953092801322
One electron energy = -297.145931238336
Coulomb energy = 126.836051262234
Exchange-Corr. energy = -18.508554803826
Nuclear repulsion energy = 70.865341978606
Numeric. integr. density = 23.999995089523
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000039 0.000056 -0.000109
2 C 0.593646 0.664450 0.049419 0.000015 0.000019 0.000632
3 C 1.988119 -1.409976 0.268262 0.000024 -0.000015 -0.000296
4 H -2.750500 1.669288 -2.017039 0.000044 0.000030 0.000015
5 H -3.115357 1.771482 1.272878 -0.000059 -0.000026 0.000006
6 H -3.014147 -1.179940 -0.289812 0.000000 -0.000013 0.000027
7 H 1.530415 2.490029 0.078798 -0.000053 -0.000029 -0.000354
8 H 1.145213 -3.275529 0.240100 0.000000 0.000000 0.000000
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 71.7 date: Fri Apr 25 19:55:31 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 71.9
Time prior to 1st pass: 71.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530880996 -1.89D+02 2.30D-05 1.62D-05 72.1
d= 0,ls=0.0,diis 2 -117.9530897877 -1.69D-06 6.92D-06 9.18D-07 72.3
d= 0,ls=0.0,diis 3 -117.9530896773 1.10D-07 4.49D-06 1.79D-06 72.6
Total DFT energy = -117.953089677300
One electron energy = -297.151552180174
Coulomb energy = 126.838738434686
Exchange-Corr. energy = -18.509198646512
Nuclear repulsion energy = 70.868922714700
Numeric. integr. density = 23.999995612086
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000028 0.000038 -0.000072
2 C 0.593646 0.664450 0.049419 0.000082 0.000143 0.000214
3 C 1.988119 -1.409976 0.268262 -0.001025 -0.001073 -0.000270
4 H -2.750500 1.669288 -2.017039 0.000051 0.000031 0.000013
5 H -3.115357 1.771482 1.272878 -0.000069 -0.000022 0.000011
6 H -3.014147 -1.179940 -0.289812 -0.000007 -0.000020 0.000044
7 H 1.530415 2.490029 0.088798 0.000002 0.000044 -0.000102
8 H 1.155213 -3.275529 0.240100 0.001024 0.001119 0.000109
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 72.9 date: Fri Apr 25 19:55:32 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 73.0
Time prior to 1st pass: 73.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530878976 -1.89D+02 2.29D-05 1.62D-05 73.2
d= 0,ls=0.0,diis 2 -117.9530895848 -1.69D-06 6.82D-06 9.14D-07 73.5
d= 0,ls=0.0,diis 3 -117.9530894756 1.09D-07 4.48D-06 1.78D-06 73.7
Total DFT energy = -117.953089475620
One electron energy = -297.138910414180
Coulomb energy = 126.832738856710
Exchange-Corr. energy = -18.507852980331
Nuclear repulsion energy = 70.860935062181
Numeric. integr. density = 23.999994528705
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000011 0.000012 -0.000091
2 C 0.593646 0.664450 0.049419 -0.000127 -0.000180 0.000215
3 C 1.988119 -1.409976 0.268262 0.001101 0.001085 -0.000188
4 H -2.750500 1.669288 -2.017039 0.000051 0.000030 0.000019
5 H -3.115357 1.771482 1.272878 -0.000062 -0.000027 0.000005
6 H -3.014147 -1.179940 -0.289812 -0.000010 -0.000006 0.000044
7 H 1.530415 2.490029 0.088798 0.000011 -0.000035 -0.000074
8 H 1.135213 -3.275529 0.240100 -0.001051 -0.001125 0.000011
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 73.9 date: Fri Apr 25 19:55:34 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 74.1
Time prior to 1st pass: 74.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530758661 -1.89D+02 3.77D-05 3.87D-05 74.3
d= 0,ls=0.0,diis 2 -117.9530791664 -3.30D-06 1.46D-05 5.46D-06 74.5
d= 0,ls=0.0,diis 3 -117.9530789096 2.57D-07 9.35D-06 7.36D-06 74.6
Total DFT energy = -117.953078909610
One electron energy = -297.181886847981
Coulomb energy = 126.854235263303
Exchange-Corr. energy = -18.510182035488
Nuclear repulsion energy = 70.884754710556
Numeric. integr. density = 23.999995117535
Total iterative time = 0.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 -0.000016 0.000035 -0.000089
2 C 0.593646 0.664450 0.049419 -0.000154 -0.000251 0.000210
3 C 1.988119 -1.409976 0.268262 -0.000985 -0.002844 -0.000255
4 H -2.750500 1.669288 -2.017039 0.000048 0.000038 0.000007
5 H -3.115357 1.771482 1.272878 -0.000070 -0.000018 0.000016
6 H -3.014147 -1.179940 -0.289812 0.000003 -0.000013 0.000045
7 H 1.530415 2.490029 0.088798 0.000047 -0.000006 -0.000080
8 H 1.145213 -3.265529 0.240100 0.001128 0.003048 0.000088
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 74.9 date: Fri Apr 25 19:55:34 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 75.1
Time prior to 1st pass: 75.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530759623 -1.89D+02 3.71D-05 3.83D-05 75.3
d= 0,ls=0.0,diis 2 -117.9530792453 -3.28D-06 1.42D-05 5.30D-06 75.4
d= 0,ls=0.0,diis 3 -117.9530789832 2.62D-07 9.16D-06 7.25D-06 75.6
Total DFT energy = -117.953078983247
One electron energy = -297.108837150983
Coulomb energy = 126.817375505326
Exchange-Corr. energy = -18.506886064765
Nuclear repulsion energy = 70.845268727175
Numeric. integr. density = 23.999995010640
Total iterative time = 0.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000055 0.000015 -0.000075
2 C 0.593646 0.664450 0.049419 0.000108 0.000212 0.000219
3 C 1.988119 -1.409976 0.268262 0.001012 0.002790 -0.000205
4 H -2.750500 1.669288 -2.017039 0.000054 0.000024 0.000025
5 H -3.115357 1.771482 1.272878 -0.000062 -0.000032 0.000000
6 H -3.014147 -1.179940 -0.289812 -0.000020 -0.000013 0.000043
7 H 1.530415 2.490029 0.088798 -0.000033 0.000015 -0.000097
8 H 1.145213 -3.285529 0.240100 -0.001108 -0.002990 0.000033
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 75.9 date: Fri Apr 25 19:55:35 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 76.1
Time prior to 1st pass: 76.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530912862 -1.89D+02 1.84D-05 1.16D-05 76.3
d= 0,ls=0.0,diis 2 -117.9530931894 -1.90D-06 3.39D-06 7.98D-08 76.5
d= 0,ls=0.0,diis 3 -117.9530932166 -2.72D-08 6.47D-07 7.11D-09 76.8
Total DFT energy = -117.953093216599
One electron energy = -297.144662309822
Coulomb energy = 126.835442023558
Exchange-Corr. energy = -18.508543259643
Nuclear repulsion energy = 70.864670329308
Numeric. integr. density = 23.999995125960
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000030 0.000024 -0.000161
2 C 0.593646 0.664450 0.049419 -0.000012 0.000005 0.000275
3 C 1.988119 -1.409976 0.268262 -0.000005 -0.000016 -0.000583
4 H -2.750500 1.669288 -2.017039 0.000039 0.000039 0.000013
5 H -3.115357 1.771482 1.272878 -0.000054 -0.000032 0.000010
6 H -3.014147 -1.179940 -0.289812 -0.000009 -0.000014 0.000046
7 H 1.530415 2.490029 0.088798 -0.000007 0.000015 0.000026
8 H 1.145213 -3.275529 0.250100 0.000036 0.000015 0.000299
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 77.0 date: Fri Apr 25 19:55:37 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 77.2
Time prior to 1st pass: 77.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530924877 -1.89D+02 1.84D-05 1.16D-05 77.4
d= 0,ls=0.0,diis 2 -117.9530943909 -1.90D-06 3.28D-06 7.94D-08 77.6
d= 0,ls=0.0,diis 3 -117.9530944178 -2.69D-08 6.36D-07 6.48D-09 77.8
Total DFT energy = -117.953094417836
One electron energy = -297.145746201102
Coulomb energy = 126.836019265371
Exchange-Corr. energy = -18.508506279660
Nuclear repulsion energy = 70.865138797555
Numeric. integr. density = 23.999995004813
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000008 0.000026 -0.000003
2 C 0.593646 0.664450 0.049419 -0.000033 -0.000043 0.000153
3 C 1.988119 -1.409976 0.268262 0.000081 0.000052 0.000126
4 H -2.750500 1.669288 -2.017039 0.000064 0.000023 0.000018
5 H -3.115357 1.771482 1.272878 -0.000077 -0.000017 0.000006
6 H -3.014147 -1.179940 -0.289812 -0.000008 -0.000012 0.000042
7 H 1.530415 2.490029 0.088798 0.000021 -0.000005 -0.000202
8 H 1.145213 -3.275529 0.230100 -0.000065 -0.000045 -0.000179
9 H 4.017568 -1.316926 0.488313 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 78.1 date: Fri Apr 25 19:55:38 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 78.2
Time prior to 1st pass: 78.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530730952 -1.89D+02 3.40D-05 4.26D-05 78.4
d= 0,ls=0.0,diis 2 -117.9530767817 -3.69D-06 1.52D-05 6.29D-06 78.6
d= 0,ls=0.0,diis 3 -117.9530765105 2.71D-07 9.95D-06 8.31D-06 78.9
Total DFT energy = -117.953076510524
One electron energy = -297.107699105789
Coulomb energy = 126.816590798681
Exchange-Corr. energy = -18.506736719660
Nuclear repulsion energy = 70.844768516244
Numeric. integr. density = 23.999995043496
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000050 0.000058 -0.000094
2 C 0.593646 0.664450 0.049419 -0.000169 -0.000054 0.000196
3 C 1.988119 -1.409976 0.268262 -0.003237 -0.000103 -0.000546
4 H -2.750500 1.669288 -2.017039 0.000045 0.000029 0.000024
5 H -3.115357 1.771482 1.272878 -0.000065 -0.000027 -0.000000
6 H -3.014147 -1.179940 -0.289812 -0.000005 -0.000013 0.000045
7 H 1.530415 2.490029 0.088798 0.000006 -0.000015 -0.000079
8 H 1.145213 -3.275529 0.240100 -0.000093 -0.000007 0.000049
9 H 4.027568 -1.316926 0.488313 0.003467 0.000132 0.000406
atom: 9 xyz: 1(-) wall time: 79.2 date: Fri Apr 25 19:55:39 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 79.3
Time prior to 1st pass: 79.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530725652 -1.89D+02 3.47D-05 4.32D-05 79.5
d= 0,ls=0.0,diis 2 -117.9530762748 -3.71D-06 1.56D-05 6.50D-06 79.7
d= 0,ls=0.0,diis 3 -117.9530760098 2.65D-07 1.01D-05 8.47D-06 79.9
d= 0,ls=0.0,diis 4 -117.9530770792 -1.07D-06 1.96D-06 2.03D-07 80.1
d= 0,ls=0.0,diis 5 -117.9530771037 -2.45D-08 5.40D-07 1.61D-08 80.3
Total DFT energy = -117.953077103687
One electron energy = -297.184431932205
Coulomb energy = 126.856628501774
Exchange-Corr. energy = -18.510558255866
Nuclear repulsion energy = 70.885284582611
Numeric. integr. density = 23.999995105410
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000007 0.000003 -0.000068
2 C 0.593646 0.664450 0.049419 0.000122 0.000019 0.000233
3 C 1.988119 -1.409976 0.268262 0.003420 0.000172 0.000102
4 H -2.750500 1.669288 -2.017039 0.000060 0.000027 0.000015
5 H -3.115357 1.771482 1.272878 -0.000063 -0.000027 0.000009
6 H -3.014147 -1.179940 -0.289812 -0.000014 -0.000014 0.000043
7 H 1.530415 2.490029 0.088798 -0.000004 0.000000 -0.000098
8 H 1.145213 -3.275529 0.240100 0.000064 -0.000025 0.000071
9 H 4.007568 -1.316926 0.488313 -0.003592 -0.000155 -0.000308
atom: 9 xyz: 2(+) wall time: 80.6 date: Fri Apr 25 19:55:40 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 80.8
Time prior to 1st pass: 80.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530911717 -1.89D+02 1.63D-05 9.16D-06 81.0
d= 0,ls=0.0,diis 2 -117.9530923179 -1.15D-06 2.01D-06 5.27D-08 81.2
d= 0,ls=0.0,diis 3 -117.9530923271 -9.13D-09 4.07D-07 4.92D-09 81.4
Total DFT energy = -117.953092327064
One electron energy = -297.149238757981
Coulomb energy = 126.838006261359
Exchange-Corr. energy = -18.508495988320
Nuclear repulsion energy = 70.866636157879
Numeric. integr. density = 23.999995007305
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000023 -0.000007 -0.000076
2 C 0.593646 0.664450 0.049419 0.000272 0.000021 0.000246
3 C 1.988119 -1.409976 0.268262 -0.000178 -0.000574 -0.000244
4 H -2.750500 1.669288 -2.017039 0.000059 0.000031 0.000017
5 H -3.115357 1.771482 1.272878 -0.000060 -0.000024 0.000008
6 H -3.014147 -1.179940 -0.289812 -0.000006 -0.000011 0.000044
7 H 1.530415 2.490029 0.088798 0.000006 0.000018 -0.000091
8 H 1.145213 -3.275529 0.240100 -0.000265 0.000006 0.000032
9 H 4.017568 -1.306926 0.488313 0.000147 0.000539 0.000063
atom: 9 xyz: 2(-) wall time: 81.7 date: Fri Apr 25 19:55:41 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 81.9
Time prior to 1st pass: 81.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530910936 -1.89D+02 1.64D-05 9.16D-06 82.1
d= 0,ls=0.0,diis 2 -117.9530922400 -1.15D-06 1.72D-06 5.24D-08 82.3
d= 0,ls=0.0,diis 3 -117.9530922492 -9.18D-09 3.68D-07 4.53D-09 82.5
Total DFT energy = -117.953092249224
One electron energy = -297.141183469076
Coulomb energy = 126.833456695373
Exchange-Corr. energy = -18.508552796970
Nuclear repulsion energy = 70.863187321450
Numeric. integr. density = 23.999995128259
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000015 0.000057 -0.000088
2 C 0.593646 0.664450 0.049419 -0.000317 -0.000059 0.000182
3 C 1.988119 -1.409976 0.268262 0.000234 0.000594 -0.000216
4 H -2.750500 1.669288 -2.017039 0.000043 0.000030 0.000015
5 H -3.115357 1.771482 1.272878 -0.000072 -0.000025 0.000007
6 H -3.014147 -1.179940 -0.289812 -0.000011 -0.000015 0.000044
7 H 1.530415 2.490029 0.088798 0.000008 -0.000009 -0.000085
8 H 1.145213 -3.275529 0.240100 0.000243 -0.000024 0.000088
9 H 4.017568 -1.326926 0.488313 -0.000143 -0.000549 0.000052
atom: 9 xyz: 3(+) wall time: 82.7 date: Fri Apr 25 19:55:42 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 82.9
Time prior to 1st pass: 82.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530911176 -1.89D+02 2.35D-05 1.10D-05 83.1
d= 0,ls=0.0,diis 2 -117.9530930353 -1.92D-06 4.28D-06 1.62D-07 83.3
d= 0,ls=0.0,diis 3 -117.9530930424 -7.10D-09 1.82D-06 2.37D-07 83.4
Total DFT energy = -117.953093042416
One electron energy = -297.141047548980
Coulomb energy = 126.833673110644
Exchange-Corr. energy = -18.508345577939
Nuclear repulsion energy = 70.862626973859
Numeric. integr. density = 23.999995063959
Total iterative time = 0.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000009 0.000034 0.000050
2 C 0.593646 0.664450 0.049419 -0.000055 -0.000019 0.000243
3 C 1.988119 -1.409976 0.268262 -0.000295 0.000009 -0.000601
4 H -2.750500 1.669288 -2.017039 0.000076 0.000025 0.000019
5 H -3.115357 1.771482 1.272878 -0.000090 -0.000021 0.000000
6 H -3.014147 -1.179940 -0.289812 -0.000008 -0.000012 0.000042
7 H 1.530415 2.490029 0.088798 0.000014 -0.000003 -0.000165
8 H 1.145213 -3.275529 0.240100 -0.000015 -0.000012 0.000078
9 H 4.017568 -1.316926 0.498313 0.000361 -0.000001 0.000333
atom: 9 xyz: 3(-) wall time: 83.7 date: Fri Apr 25 19:55:43 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 83.9
Time prior to 1st pass: 83.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820252
Stack Space remaining (MW): 96.85 96845716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9530922642 -1.89D+02 2.35D-05 1.10D-05 84.1
d= 0,ls=0.0,diis 2 -117.9530941815 -1.92D-06 4.23D-06 1.62D-07 84.3
d= 0,ls=0.0,diis 3 -117.9530941883 -6.85D-09 1.85D-06 2.44D-07 84.4
Total DFT energy = -117.953094188322
One electron energy = -297.149370017167
Coulomb energy = 126.837793440091
Exchange-Corr. energy = -18.508704404282
Nuclear repulsion energy = 70.867186793036
Numeric. integr. density = 23.999995066567
Total iterative time = 0.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.219354 0.719612 -0.261952 0.000030 0.000016 -0.000214
2 C 0.593646 0.664450 0.049419 0.000009 -0.000020 0.000186
3 C 1.988119 -1.409976 0.268262 0.000351 0.000013 0.000138
4 H -2.750500 1.669288 -2.017039 0.000026 0.000037 0.000014
5 H -3.115357 1.771482 1.272878 -0.000042 -0.000028 0.000015
6 H -3.014147 -1.179940 -0.289812 -0.000009 -0.000013 0.000046
7 H 1.530415 2.490029 0.088798 -0.000001 0.000012 -0.000012
8 H 1.145213 -3.275529 0.240100 -0.000008 -0.000006 0.000042
9 H 4.017568 -1.316926 0.478313 -0.000357 -0.000011 -0.000215
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4822 0.0106 -0.0048 -0.2129 -0.0018 -0.0153 -0.0236 0.0061
2 0.0106 0.5754 -0.0006 -0.0092 -0.0895 -0.0005 0.0310 0.0019
3 -0.0048 -0.0006 0.5266 -0.0152 0.0004 -0.0743 -0.0044 0.0009
4 -0.2129 -0.0092 -0.0152 0.6177 -0.1049 0.0547 -0.2432 0.1967
5 -0.0018 -0.0895 0.0004 -0.1049 0.7917 -0.0332 0.1988 -0.4145
6 -0.0153 -0.0005 -0.0743 0.0547 -0.0332 0.1583 -0.0274 0.0333
7 -0.0236 0.0310 -0.0044 -0.2432 0.1988 -0.0274 0.7012 -0.0929
8 0.0061 0.0019 0.0009 0.1967 -0.4145 0.0333 -0.0929 0.7715
9 -0.0044 0.0034 0.0073 -0.0267 0.0327 -0.0556 0.0682 -0.0328
10 -0.0599 0.0265 -0.0548 -0.0110 0.0195 -0.0296 -0.0040 -0.0015
11 0.0241 -0.1008 0.1002 0.0044 -0.0024 -0.0004 0.0008 0.0006
12 -0.0526 0.1010 -0.2299 -0.0033 0.0022 -0.0006 -0.0010 -0.0003
13 -0.0903 0.0530 0.0821 -0.0173 0.0211 0.0245 -0.0041 -0.0015
14 0.0504 -0.1131 -0.0982 0.0042 -0.0023 0.0017 0.0009 0.0006
15 0.0801 -0.0985 -0.1869 -0.0006 0.0026 0.0057 0.0001 -0.0001
16 -0.0840 -0.0882 -0.0012 -0.0147 -0.0334 -0.0005 0.0020 -0.0009
17 -0.0904 -0.2726 -0.0029 -0.0022 0.0016 -0.0003 0.0006 0.0023
18 -0.0013 -0.0027 -0.0475 -0.0015 -0.0038 -0.0008 0.0002 -0.0002
19 -0.0124 -0.0280 -0.0007 -0.1118 -0.1114 -0.0039 0.0108 0.0180
20 0.0011 0.0026 0.0001 -0.1028 -0.2673 -0.0035 -0.0135 -0.0240
21 -0.0020 -0.0031 0.0027 -0.0041 -0.0045 -0.0418 0.0012 0.0025
22 0.0009 0.0013 0.0009 0.0104 0.0161 -0.0001 -0.1063 -0.1079
23 -0.0036 0.0010 -0.0007 -0.0131 -0.0231 -0.0004 -0.0998 -0.2817
24 0.0011 -0.0001 -0.0079 0.0011 0.0024 0.0061 -0.0043 -0.0034
25 0.0022 0.0027 -0.0013 -0.0146 -0.0036 -0.0018 -0.3329 -0.0137
26 0.0004 -0.0032 0.0006 0.0295 0.0040 0.0032 -0.0206 -0.0584
27 -0.0010 0.0009 0.0132 -0.0032 0.0000 0.0029 -0.0323 -0.0002
9 10 11 12 13 14 15 16
1 -0.0044 -0.0599 0.0241 -0.0526 -0.0903 0.0504 0.0801 -0.0840
2 0.0034 0.0265 -0.1008 0.1010 0.0530 -0.1131 -0.0985 -0.0882
3 0.0073 -0.0548 0.1002 -0.2299 0.0821 -0.0982 -0.1869 -0.0012
4 -0.0267 -0.0110 0.0044 -0.0033 -0.0173 0.0042 -0.0006 -0.0147
5 0.0327 0.0195 -0.0024 0.0022 0.0211 -0.0023 0.0026 -0.0334
6 -0.0556 -0.0296 -0.0004 -0.0006 0.0245 0.0017 0.0057 -0.0005
7 0.0682 -0.0040 0.0008 -0.0010 -0.0041 0.0009 0.0001 0.0020
8 -0.0328 -0.0015 0.0006 -0.0003 -0.0015 0.0006 -0.0001 -0.0009
9 0.1146 -0.0001 0.0003 -0.0001 -0.0007 -0.0001 -0.0000 0.0003
10 -0.0001 0.0682 -0.0322 0.0600 0.0036 -0.0072 0.0114 0.0026
11 0.0003 -0.0322 0.1058 -0.1118 -0.0049 0.0080 -0.0143 0.0076
12 -0.0001 0.0600 -0.1118 0.2522 -0.0049 0.0109 -0.0234 0.0017
13 -0.0007 0.0036 -0.0049 -0.0049 0.1018 -0.0614 -0.0891 0.0054
14 -0.0001 -0.0072 0.0080 0.0109 -0.0614 0.1195 0.1086 0.0128
15 -0.0000 0.0114 -0.0143 -0.0234 -0.0891 0.1086 0.2046 -0.0017
16 0.0003 0.0026 0.0076 0.0017 0.0054 0.0128 -0.0017 0.0934
17 -0.0000 -0.0042 -0.0132 -0.0001 -0.0049 -0.0147 0.0000 0.1001
18 -0.0004 0.0111 0.0258 0.0014 -0.0100 -0.0226 0.0001 0.0022
19 -0.0001 0.0006 0.0006 -0.0009 0.0006 0.0006 0.0010 -0.0060
20 -0.0004 -0.0012 0.0006 -0.0008 -0.0014 0.0007 0.0005 0.0005
21 0.0067 0.0008 0.0001 0.0001 -0.0007 0.0001 0.0002 -0.0009
22 -0.0041 -0.0000 0.0001 -0.0003 -0.0003 0.0002 0.0003 0.0001
23 -0.0025 -0.0003 0.0007 -0.0009 -0.0004 0.0007 0.0008 0.0012
24 -0.0355 -0.0012 0.0008 -0.0003 0.0011 -0.0007 0.0002 -0.0001
25 -0.0324 -0.0007 0.0001 0.0004 -0.0001 -0.0000 -0.0005 0.0004
26 -0.0014 0.0008 0.0000 0.0001 0.0006 0.0001 0.0001 0.0002
27 -0.0370 0.0025 -0.0006 0.0003 -0.0024 0.0004 -0.0007 0.0001
17 18 19 20 21 22 23 24
1 -0.0904 -0.0013 -0.0124 0.0011 -0.0020 0.0009 -0.0036 0.0011
2 -0.2726 -0.0027 -0.0280 0.0026 -0.0031 0.0013 0.0010 -0.0001
3 -0.0029 -0.0475 -0.0007 0.0001 0.0027 0.0009 -0.0007 -0.0079
4 -0.0022 -0.0015 -0.1118 -0.1028 -0.0041 0.0104 -0.0131 0.0011
5 0.0016 -0.0038 -0.1114 -0.2673 -0.0045 0.0161 -0.0231 0.0024
6 -0.0003 -0.0008 -0.0039 -0.0035 -0.0418 -0.0001 -0.0004 0.0061
7 0.0006 0.0002 0.0108 -0.0135 0.0012 -0.1063 -0.0998 -0.0043
8 0.0023 -0.0002 0.0180 -0.0240 0.0025 -0.1079 -0.2817 -0.0034
9 -0.0000 -0.0004 -0.0001 -0.0004 0.0067 -0.0041 -0.0025 -0.0355
10 -0.0042 0.0111 0.0006 -0.0012 0.0008 -0.0000 -0.0003 -0.0012
11 -0.0132 0.0258 0.0006 0.0006 0.0001 0.0001 0.0007 0.0008
12 -0.0001 0.0014 -0.0009 -0.0008 0.0001 -0.0003 -0.0009 -0.0003
13 -0.0049 -0.0100 0.0006 -0.0014 -0.0007 -0.0003 -0.0004 0.0011
14 -0.0147 -0.0226 0.0006 0.0007 0.0001 0.0002 0.0007 -0.0007
15 0.0000 0.0001 0.0010 0.0005 0.0002 0.0003 0.0008 0.0002
16 0.1001 0.0022 -0.0060 0.0005 -0.0009 0.0001 0.0012 -0.0001
17 0.2963 0.0032 0.0006 0.0008 0.0001 -0.0007 -0.0000 -0.0001
18 0.0032 0.0456 -0.0009 0.0001 0.0017 0.0000 0.0001 0.0002
19 0.0006 -0.0009 0.1187 0.1156 0.0062 -0.0005 0.0040 -0.0014
20 0.0008 0.0001 0.1156 0.2866 0.0039 0.0039 -0.0011 0.0010
21 0.0001 0.0017 0.0062 0.0039 0.0267 -0.0014 0.0008 0.0114
22 -0.0007 0.0000 -0.0005 0.0039 -0.0014 0.1038 0.1120 0.0050
23 -0.0000 0.0001 0.0040 -0.0011 0.0008 0.1120 0.3019 0.0029
24 -0.0001 0.0002 -0.0014 0.0010 0.0114 0.0050 0.0029 0.0239
25 0.0001 0.0001 0.0005 -0.0008 0.0009 -0.0079 0.0009 -0.0011
26 0.0002 0.0000 -0.0001 0.0014 -0.0003 -0.0254 0.0015 -0.0028
27 0.0000 -0.0002 0.0008 -0.0008 -0.0076 -0.0003 -0.0003 0.0018
25 26 27
1 0.0022 0.0004 -0.0010
2 0.0027 -0.0032 0.0009
3 -0.0013 0.0006 0.0132
4 -0.0146 0.0295 -0.0032
5 -0.0036 0.0040 0.0000
6 -0.0018 0.0032 0.0029
7 -0.3329 -0.0206 -0.0323
8 -0.0137 -0.0584 -0.0002
9 -0.0324 -0.0014 -0.0370
10 -0.0007 0.0008 0.0025
11 0.0001 0.0000 -0.0006
12 0.0004 0.0001 0.0003
13 -0.0001 0.0006 -0.0024
14 -0.0000 0.0001 0.0004
15 -0.0005 0.0001 -0.0007
16 0.0004 0.0002 0.0001
17 0.0001 0.0002 0.0000
18 0.0001 0.0000 -0.0002
19 0.0005 -0.0001 0.0008
20 -0.0008 0.0014 -0.0008
21 0.0009 -0.0003 -0.0076
22 -0.0079 -0.0254 -0.0003
23 0.0009 0.0015 -0.0003
24 -0.0011 -0.0028 0.0018
25 0.3530 0.0144 0.0358
26 0.0144 0.0544 0.0005
27 0.0358 0.0005 0.0274
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.0161 [ -0.0775]
d_dipole_x/ = 0.0563 [ 0.2705]
d_dipole_x/ = -0.0140 [ -0.0674]
d_dipole_x/ = 0.2706 [ 1.3000]
d_dipole_x/ = -0.0529 [ -0.2541]
d_dipole_x/ = 0.0495 [ 0.2376]
d_dipole_x/ = -0.0699 [ -0.3357]
d_dipole_x/ = 0.1729 [ 0.8306]
d_dipole_x/ = 0.0125 [ 0.0599]
d_dipole_x/ = -0.0029 [ -0.0138]
d_dipole_x/ = 0.0021 [ 0.0102]
d_dipole_x/ = -0.0589 [ -0.2830]
d_dipole_x/ = -0.0245 [ -0.1179]
d_dipole_x/ = 0.0253 [ 0.1217]
d_dipole_x/ = 0.0678 [ 0.3254]
d_dipole_x/ = 0.0052 [ 0.0251]
d_dipole_x/ = -0.0850 [ -0.4084]
d_dipole_x/ = -0.0037 [ -0.0178]
d_dipole_x/ = -0.0544 [ -0.2614]
d_dipole_x/ = -0.0966 [ -0.4641]
d_dipole_x/ = -0.0206 [ -0.0991]
d_dipole_x/ = -0.0032 [ -0.0153]
d_dipole_x/ = -0.0661 [ -0.3177]
d_dipole_x/ = -0.0170 [ -0.0814]
d_dipole_x/ = -0.1055 [ -0.5067]
d_dipole_x/ = -0.0245 [ -0.1176]
d_dipole_x/ = -0.0232 [ -0.1114]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0461 [ -0.2215]
d_dipole_y/ = 0.0361 [ 0.1735]
d_dipole_y/ = -0.0170 [ -0.0816]
d_dipole_y/ = -0.0350 [ -0.1682]
d_dipole_y/ = 0.1319 [ 0.6335]
d_dipole_y/ = -0.0059 [ -0.0283]
d_dipole_y/ = 0.1200 [ 0.5766]
d_dipole_y/ = -0.0361 [ -0.1732]
d_dipole_y/ = 0.0262 [ 0.1259]
d_dipole_y/ = 0.0310 [ 0.1491]
d_dipole_y/ = 0.0616 [ 0.2961]
d_dipole_y/ = 0.0711 [ 0.3414]
d_dipole_y/ = 0.0490 [ 0.2354]
d_dipole_y/ = 0.0517 [ 0.2484]
d_dipole_y/ = -0.0691 [ -0.3317]
d_dipole_y/ = -0.0277 [ -0.1332]
d_dipole_y/ = -0.1446 [ -0.6947]
d_dipole_y/ = 0.0051 [ 0.0247]
d_dipole_y/ = -0.0540 [ -0.2592]
d_dipole_y/ = -0.0626 [ -0.3005]
d_dipole_y/ = 0.0081 [ 0.0391]
d_dipole_y/ = -0.0819 [ -0.3936]
d_dipole_y/ = -0.0433 [ -0.2080]
d_dipole_y/ = 0.0026 [ 0.0125]
d_dipole_y/ = -0.0087 [ -0.0418]
d_dipole_y/ = 0.0444 [ 0.2130]
d_dipole_y/ = -0.0085 [ -0.0407]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0213 [ -0.1022]
d_dipole_z/ = 0.0097 [ 0.0468]
d_dipole_z/ = 0.1415 [ 0.6796]
d_dipole_z/ = 0.0583 [ 0.2801]
d_dipole_z/ = -0.0185 [ -0.0891]
d_dipole_z/ = -0.2422 [ -1.1631]
d_dipole_z/ = 0.0235 [ 0.1127]
d_dipole_z/ = 0.0093 [ 0.0448]
d_dipole_z/ = -0.3251 [ -1.5617]
d_dipole_z/ = -0.0270 [ -0.1298]
d_dipole_z/ = 0.0837 [ 0.4018]
d_dipole_z/ = -0.0741 [ -0.3561]
d_dipole_z/ = 0.0349 [ 0.1677]
d_dipole_z/ = -0.0877 [ -0.4214]
d_dipole_z/ = -0.0432 [ -0.2073]
d_dipole_z/ = -0.0059 [ -0.0284]
d_dipole_z/ = -0.0028 [ -0.0133]
d_dipole_z/ = 0.0620 [ 0.2980]
d_dipole_z/ = -0.0200 [ -0.0962]
d_dipole_z/ = -0.0034 [ -0.0163]
d_dipole_z/ = 0.1330 [ 0.6387]
d_dipole_z/ = -0.0137 [ -0.0658]
d_dipole_z/ = -0.0006 [ -0.0028]
d_dipole_z/ = 0.1376 [ 0.6611]
d_dipole_z/ = -0.0285 [ -0.1369]
d_dipole_z/ = 0.0009 [ 0.0045]
d_dipole_z/ = 0.1565 [ 0.7515]
triangle hessian written to /anfhome/eric.bylaska/Work/SNWC/arrows-189242/dft-b3lyp-189242.hess
derivative dipole written to /anfhome/eric.bylaska/Work/SNWC/arrows-189242/dft-b3lyp-189242.fd_ddipole
Deleting state for dft with suffix hess
/anfhome/eric.bylaska/Work/SNWC/arrows-189242/dft-b3lyp-189242.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
C 1 -2.2193542D+00 7.1961189D-01 -2.6195219D-01 1.2000000D+01
C 2 5.9364646D-01 6.6445023D-01 4.9418516D-02 1.2000000D+01
C 3 1.9881194D+00 -1.4099762D+00 2.6826206D-01 1.2000000D+01
H 4 -2.7505003D+00 1.6692884D+00 -2.0170393D+00 1.0078250D+00
H 5 -3.1153571D+00 1.7714821D+00 1.2728777D+00 1.0078250D+00
H 6 -3.0141466D+00 -1.1799402D+00 -2.8981205D-01 1.0078250D+00
H 7 1.5304151D+00 2.4900290D+00 8.8797922D-02 1.0078250D+00
H 8 1.1452132D+00 -3.2755286D+00 2.4010009D-01 1.0078250D+00
H 9 4.0175682D+00 -1.3169256D+00 4.8831304D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.01831D+01
2 8.83256D-01 4.79478D+01
3 -3.95868D-01 -4.81932D-02 4.38831D+01
4 -1.77437D+01 -7.69143D-01 -1.26952D+00 5.14752D+01
5 -1.48370D-01 -7.45884D+00 3.17844D-02 -8.74148D+00 6.59752D+01
6 -1.27873D+00 -4.19865D-02 -6.19408D+00 4.55838D+00 -2.76503D+00 1.31936D+01
7 -1.96972D+00 2.58192D+00 -3.67929D-01 -2.02703D+01 1.65641D+01 -2.28176D+00 5.84310D+01
8 5.07691D-01 1.61428D-01 7.09473D-02 1.63922D+01 -3.45404D+01 2.77325D+00 -7.73845D+00 6.42884D+01
9 -3.68624D-01 2.86394D-01 6.11966D-01 -2.22108D+00 2.72478D+00 -4.62946D+00 5.68649D+00 -2.72927D+00 9.55144D+00
10 -1.72144D+01 7.61673D+00 -1.57546D+01 -3.17489D+00 5.61610D+00 -8.50606D+00 -1.15219D+00 -4.31056D-01 -3.77615D-02 6.76917D+01
11 6.94217D+00 -2.89841D+01 2.88047D+01 1.25153D+00 -6.89394D-01 -1.07548D-01 2.41042D-01 1.69772D-01 9.08660D-02 -3.19910D+01
12 -1.51395D+01 2.90474D+01 -6.61182D+01 -9.58247D-01 6.26623D-01 -1.63496D-01 -3.01616D-01 -8.40723D-02 -2.56395D-02 5.95281D+01
13 -2.59557D+01 1.52394D+01 2.36145D+01 -4.97470D+00 6.07968D+00 7.04551D+00 -1.17376D+00 -4.39411D-01 -1.86956D-01 3.52900D+00
14 1.44844D+01 -3.25359D+01 -2.82486D+01 1.21537D+00 -6.66987D-01 4.79489D-01 2.65678D-01 1.72140D-01 -4.13055D-02 -7.16873D+00
15 2.30304D+01 -2.83180D+01 -5.37501D+01 -1.83255D-01 7.54128D-01 1.64850D+00 2.52635D-02 -2.17331D-02 -1.75400D-03 1.12999D+01
16 -2.41526D+01 -2.53616D+01 -3.58775D-01 -4.22505D+00 -9.61090D+00 -1.35861D-01 5.69730D-01 -2.59637D-01 8.77000D-02 2.62814D+00
17 -2.59832D+01 -7.84003D+01 -8.33303D-01 -6.28606D-01 4.48025D-01 -8.99272D-02 1.74631D-01 6.61173D-01 -6.91530D-03 -4.19564D+00
18 -3.63464D-01 -7.85058D-01 -1.36672D+01 -4.43246D-01 -1.09770D+00 -2.41363D-01 7.00864D-02 -6.46138D-02 -1.26489D-01 1.09990D+01
19 -3.55613D+00 -8.04684D+00 -1.95913D-01 -3.21549D+01 -3.20467D+01 -1.11132D+00 3.09367D+00 5.16947D+00 -4.17694D-02 6.21524D-01
20 3.16530D-01 7.56692D-01 3.41415D-02 -2.95708D+01 -7.68584D+01 -1.00407D+00 -3.87501D+00 -6.91453D+00 -1.19454D-01 -1.17281D+00
21 -5.72535D-01 -8.94305D-01 7.85801D-01 -1.17242D+00 -1.28315D+00 -1.20239D+01 3.34195D-01 7.29337D-01 1.92352D+00 7.74385D-01
22 2.47358D-01 3.62154D-01 2.71032D-01 2.99614D+00 4.64111D+00 -1.67373D-02 -3.05592D+01 -3.10202D+01 -1.17896D+00 -6.67767D-03
23 -1.02262D+00 2.85461D-01 -2.04742D-01 -3.75632D+00 -6.65258D+00 -1.21219D-01 -2.87113D+01 -8.10046D+01 -7.19613D-01 -2.69228D-01
24 3.09604D-01 -3.96689D-02 -2.27199D+00 3.07248D-01 6.93649D-01 1.75399D+00 -1.23421D+00 -9.81688D-01 -1.02001D+01 -1.22129D+00
25 6.26060D-01 7.82665D-01 -3.78858D-01 -4.18971D+00 -1.03966D+00 -5.31810D-01 -9.57150D+01 -3.94292D+00 -9.32021D+00 -7.19587D-01
26 1.19116D-01 -9.22865D-01 1.65773D-01 8.47872D+00 1.15409D+00 9.20538D-01 -5.92376D+00 -1.67913D+01 -4.07362D-01 7.78863D-01
27 -2.89965D-01 2.65661D-01 3.79078D+00 -9.20723D-01 5.59623D-03 8.22533D-01 -9.29049D+00 -5.75948D-02 -1.06284D+01 2.48214D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.04930D+02
12 -1.10883D+02 2.50213D+02
13 -4.89429D+00 -4.90825D+00 1.01005D+02
14 7.96122D+00 1.07944D+01 -6.09330D+01 1.18575D+02
15 -1.41749D+01 -2.31789D+01 -8.84220D+01 1.07752D+02 2.03050D+02
16 7.52388D+00 1.71343D+00 5.34379D+00 1.26891D+01 -1.64279D+00 9.27125D+01
17 -1.31150D+01 -9.42270D-02 -4.88643D+00 -1.46344D+01 4.60095D-03 9.93609D+01 2.94040D+02
18 2.55515D+01 1.38258D+00 -9.93970D+00 -2.24489D+01 1.30921D-01 2.14080D+00 3.20512D+00 4.52258D+01
19 5.99128D-01 -9.20745D-01 5.75806D-01 6.26696D-01 9.46958D-01 -5.91689D+00 5.47174D-01 -8.60755D-01 1.17777D+02
20 6.26786D-01 -8.42110D-01 -1.37054D+00 6.60417D-01 5.32417D-01 4.76908D-01 7.60063D-01 8.67488D-02 1.14678D+02 2.84327D+02
21 7.15565D-02 6.53910D-02 -6.69887D-01 1.30651D-01 2.15956D-01 -8.72764D-01 6.60513D-02 1.70687D+00 6.16563D+00 3.83331D+00
22 7.25785D-02 -3.42076D-01 -3.16306D-01 2.45801D-01 2.77428D-01 1.42828D-01 -7.12006D-01 1.80147D-02 -4.49888D-01 3.90317D+00
23 7.03513D-01 -8.73776D-01 -3.71365D-01 6.97352D-01 7.70805D-01 1.14519D+00 -2.87822D-02 1.32146D-01 3.98139D+00 -1.06758D+00
24 7.80314D-01 -2.52954D-01 1.13414D+00 -7.33107D-01 1.63693D-01 -6.70179D-02 -1.17135D-01 1.61442D-01 -1.39265D+00 9.65013D-01
25 1.11188D-01 4.38220D-01 -8.56372D-02 -1.45735D-02 -4.58310D-01 4.26440D-01 5.74897D-02 6.71826D-02 5.21809D-01 -7.67938D-01
26 1.42709D-02 8.98625D-02 6.10287D-01 5.11682D-02 5.49419D-02 2.28778D-01 2.20888D-01 1.17040D-02 -8.16228D-02 1.35257D+00
27 -5.93258D-01 2.52782D-01 -2.36162D+00 3.75311D-01 -7.41911D-01 7.68995D-02 3.97023D-02 -1.96824D-01 7.50484D-01 -7.72826D-01
21 22 23 24 25 26 27
----- ----- ----- ----- -----
21 2.64463D+01
22 -1.41413D+00 1.02951D+02
23 8.38161D-01 1.11125D+02 2.99560D+02
24 1.13210D+01 4.92844D+00 2.84410D+00 2.37093D+01
25 9.29987D-01 -7.79718D+00 8.69318D-01 -1.09267D+00 3.50228D+02
26 -3.09558D-01 -2.51819D+01 1.52686D+00 -2.75009D+00 1.43276D+01 5.39768D+01
27 -7.57623D+00 -3.34684D-01 -2.74088D-01 1.80465D+00 3.55205D+01 5.24115D-01 2.72133D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -63.80 30.43 47.08 58.97 72.55 75.70
1 0.06747 -0.05503 -0.12174 -0.02274 -0.04174 -0.03976
2 -0.11114 0.03173 -0.16298 -0.04628 0.06166 0.03320
3 -0.01294 -0.01346 0.05545 -0.13284 0.12306 -0.13771
4 0.07273 -0.04374 -0.11774 -0.02027 -0.02451 -0.05963
5 -0.13224 0.03662 -0.04318 -0.00011 -0.05027 -0.05093
6 -0.04827 -0.11474 0.04194 -0.14842 -0.03923 0.03773
7 0.06853 -0.02861 -0.02648 -0.01092 -0.11001 -0.12214
8 -0.13857 0.03670 0.01528 0.02940 -0.10093 -0.09699
9 -0.07424 -0.21371 0.01140 0.07083 0.02953 -0.00040
10 0.05379 -0.12199 -0.17274 -0.04030 -0.10134 0.09530
11 -0.10046 0.06894 -0.16489 -0.24286 -0.04006 0.15886
12 -0.00241 0.02648 0.06980 -0.23405 0.08592 -0.11107
13 0.09541 -0.00507 -0.16187 -0.01630 0.10127 -0.11513
14 -0.11139 -0.00625 -0.22310 0.11917 0.21671 -0.04555
15 0.00266 0.04175 0.07336 -0.24239 0.10066 -0.12735
16 0.05267 -0.04798 -0.03822 -0.01461 -0.13531 -0.08181
17 -0.10456 0.02875 -0.19788 -0.05296 0.09786 0.05311
18 -0.01122 -0.02773 0.03474 0.08266 0.30968 -0.31292
19 0.08173 -0.04964 -0.19760 -0.02738 0.06420 -0.02004
20 -0.13690 0.03939 -0.00243 0.00818 -0.09137 -0.07426
21 -0.05298 -0.10325 0.05775 -0.35539 -0.22555 0.20555
22 0.06128 -0.02277 0.05468 -0.00363 -0.20183 -0.16633
23 -0.13569 0.03421 -0.02105 0.02291 -0.06231 -0.07413
24 -0.07196 -0.22963 -0.00533 0.28210 0.21299 -0.16511
25 0.07141 -0.02114 -0.02949 -0.00988 -0.09294 -0.13359
26 -0.14557 0.03843 0.10117 0.06152 -0.18284 -0.15971
27 -0.09812 -0.28265 0.00256 0.04757 -0.09368 0.13078
7 8 9 10 11 12
Frequency 215.37 429.75 597.31 925.44 943.74 955.59
1 -0.00062 -0.07111 -0.00151 -0.16802 -0.00744 -0.00202
2 0.00097 0.08250 0.00023 0.04236 0.00126 0.08075
3 0.01140 -0.01074 0.00571 -0.01851 -0.01164 -0.00307
4 0.01054 -0.06554 0.01278 0.10254 0.00850 0.00094
5 -0.00239 -0.11933 -0.00412 0.03438 0.00044 0.00516
6 -0.08964 -0.00209 -0.11409 0.01373 -0.03240 -0.00025
7 -0.00498 0.11389 -0.00293 0.10472 -0.00942 -0.04814
8 0.00296 -0.00445 0.00068 -0.03810 0.00325 -0.04743
9 0.06109 0.01342 0.02845 0.00496 0.14284 -0.00244
10 -0.09739 0.06087 -0.27406 -0.26779 -0.06108 -0.24347
11 0.43899 0.18394 -0.02213 -0.06385 0.00389 -0.16848
12 0.28036 0.00424 0.07847 -0.04141 0.00706 -0.06003
13 0.03300 0.05901 0.24814 -0.28475 0.03304 -0.24924
14 -0.41818 0.18655 0.02956 -0.06305 -0.00729 -0.16694
15 0.32161 -0.00626 0.13501 -0.01963 0.01795 0.01719
16 0.04780 -0.31471 -0.02368 -0.02917 -0.00842 0.44908
17 -0.01265 0.18571 0.00645 -0.01883 0.00098 -0.11480
18 -0.43285 -0.04013 0.20151 -0.00569 0.02354 0.05403
19 0.02510 -0.08901 -0.03611 0.12926 0.00674 0.32739
20 -0.00683 -0.10387 0.01204 0.02347 0.00082 -0.16441
21 -0.22574 -0.00606 0.33038 -0.00216 -0.02795 0.04068
22 -0.02024 0.37147 0.04109 -0.12409 0.05663 0.35520
23 0.00752 -0.12089 -0.01197 0.05566 -0.01626 -0.22690
24 0.21234 0.04477 -0.38723 0.00772 -0.60900 0.03973
25 -0.00267 0.10362 -0.06536 0.11838 0.07211 -0.06021
26 0.00355 0.27728 0.01892 -0.35071 -0.04282 0.37555
27 0.03951 0.00454 0.59523 0.06311 -0.58682 -0.02379
13 14 15 16 17 18
Frequency 1026.82 1076.71 1196.54 1332.73 1414.81 1456.64
1 0.00150 -0.01365 -0.05717 0.01159 0.12028 0.04547
2 -0.00029 0.00422 -0.09825 0.01722 0.00380 -0.03908
3 -0.04661 0.12124 -0.00316 0.00069 0.01316 0.00621
4 0.00613 0.01412 0.11632 0.03159 0.01028 -0.08926
5 -0.00117 -0.00441 0.08477 0.07579 -0.02620 0.04865
6 -0.03995 -0.12735 0.00979 0.00083 0.00201 -0.01146
7 0.00167 -0.00224 -0.07324 -0.01290 0.00305 0.00370
8 -0.00044 0.00076 -0.02465 -0.10338 -0.00230 0.03188
9 0.00989 0.02224 -0.00688 0.00205 0.00032 -0.00094
10 -0.21367 0.45676 0.08090 -0.04522 -0.49278 -0.13978
11 0.00446 -0.08372 0.12513 0.00497 -0.07393 0.19823
12 0.02537 -0.08190 0.07218 0.00625 0.13803 0.17815
13 0.19015 -0.42934 0.09518 -0.04276 -0.45238 -0.09835
14 -0.00560 0.07390 0.12155 0.00409 -0.08685 0.18461
15 0.07029 -0.18464 -0.06063 -0.01638 -0.23752 -0.21630
16 -0.00789 0.02914 -0.44496 0.04172 -0.40635 0.00375
17 0.00207 -0.00817 0.07110 0.00764 0.21000 -0.01199
18 0.06437 -0.25099 -0.05174 0.00432 -0.05063 0.00222
19 -0.07178 -0.03386 0.30771 -0.63635 -0.07027 0.23921
20 0.02170 0.01035 -0.01509 0.42499 0.00813 -0.11905
21 0.69309 0.31830 0.03626 -0.08171 -0.00858 0.02936
22 -0.05155 -0.00005 0.21640 0.32452 -0.15249 0.43127
23 0.01583 0.00017 -0.14705 -0.26301 0.07719 -0.17746
24 0.45261 -0.00124 0.02839 0.04435 -0.01881 0.05246
25 0.04706 -0.00197 -0.08104 -0.00256 -0.01052 0.04041
26 -0.02272 0.00022 0.29267 -0.05290 0.15982 -0.57964
27 -0.39690 0.01975 -0.02069 0.00044 -0.00647 0.02605
19 20 21 22 23 24
Frequency 1485.01 1500.93 1705.38 3027.85 3057.02 3093.18
1 -0.00536 0.02625 0.02362 0.04563 -0.00873 0.01346
2 0.00192 0.04170 -0.01343 -0.01906 0.00305 0.08298
3 0.05295 0.00135 0.00308 0.00427 0.08637 -0.00175
4 -0.00244 -0.01529 -0.13544 0.00423 0.00001 -0.00897
5 0.00094 0.01621 0.14172 0.00529 0.00017 -0.01759
6 0.01884 -0.00231 -0.01957 0.00027 0.00069 -0.00038
7 0.00004 -0.02053 0.10113 -0.00059 -0.00007 0.00113
8 0.00015 0.03283 -0.13828 0.00313 0.00008 0.00073
9 -0.00053 -0.00346 0.01545 -0.00018 0.00014 0.00010
10 -0.30936 0.13186 0.07137 -0.14544 -0.17547 0.06378
11 -0.36524 -0.45487 -0.04071 0.27987 0.32302 -0.09973
12 -0.07499 -0.28640 -0.02982 -0.53244 -0.57112 0.22137
13 0.31991 0.05872 0.06192 -0.26547 0.28753 0.10579
14 0.35662 -0.44016 -0.03867 0.32238 -0.34815 -0.10761
15 -0.02522 0.33602 0.04696 0.48490 -0.48640 -0.18834
16 0.07379 -0.38242 -0.08730 -0.14484 -0.00704 -0.32335
17 -0.02008 0.19285 0.03319 -0.37496 -0.01147 -0.78664
18 -0.69385 -0.04359 -0.01020 -0.00480 0.02044 -0.01124
19 0.00568 0.07692 0.20629 -0.03375 -0.00068 0.10775
20 -0.00181 -0.03014 -0.00578 -0.07250 -0.00182 0.21584
21 -0.04272 0.00891 0.02345 -0.00082 -0.00072 0.00440
22 0.00341 0.23442 -0.23795 -0.01391 -0.00043 0.00060
23 -0.00124 -0.08440 -0.00827 -0.03198 -0.00085 -0.00642
24 -0.01115 0.02814 -0.02615 -0.00017 0.00126 0.00041
25 0.00006 -0.00359 0.10751 0.02276 0.00109 -0.01952
26 -0.00260 -0.26019 0.18112 0.00068 -0.00000 -0.00265
27 0.00101 0.00954 0.00634 0.00177 -0.00011 -0.00214
25 26 27
Frequency 3124.94 3138.83 3210.48
1 0.00025 -0.00119 0.00088
2 -0.01812 0.01486 -0.00156
3 0.00075 -0.00079 0.00013
4 -0.02265 0.02199 -0.00501
5 -0.06188 0.03717 -0.01211
6 -0.00037 0.00112 -0.00014
7 -0.00804 -0.02554 -0.08167
8 0.04495 0.04449 -0.04275
9 -0.00240 -0.00435 -0.00749
10 -0.02413 0.02442 -0.00399
11 0.03304 -0.04093 0.00662
12 -0.06766 0.08193 -0.01097
13 -0.03710 0.04012 -0.00631
14 0.03577 -0.04414 0.00734
15 0.05691 -0.06976 0.00955
16 0.05992 -0.04131 0.00603
17 0.14690 -0.09282 0.00675
18 0.00206 -0.00170 0.00046
19 0.33388 -0.24630 0.05905
20 0.65558 -0.47696 0.11715
21 0.01437 -0.01098 0.00251
22 -0.21677 -0.24745 0.21827
23 -0.47237 -0.52917 0.50273
24 -0.00745 -0.00945 0.00691
25 0.24843 0.52334 0.75018
26 0.01870 0.03471 0.03023
27 0.02638 0.05796 0.08078
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -63.801 || -0.046 0.046 -0.022
2 30.430 || 0.006 0.000 -0.046
3 47.081 || -0.016 0.003 -0.003
4 58.969 || -0.009 0.005 -0.020
5 72.553 || 0.046 0.011 -0.016
6 75.699 || 0.037 0.023 0.016
7 215.374 || -0.013 -0.002 0.119
8 429.755 || -0.122 0.062 -0.016
9 597.309 || -0.043 -0.013 0.568
10 925.444 || 0.042 -0.100 0.053
11 943.742 || -0.107 0.008 1.048
12 955.588 || 0.128 -0.236 0.006
13 1026.821 || -0.083 0.076 0.508
14 1076.715 || -0.019 0.001 0.218
15 1196.536 || 0.011 0.084 -0.003
16 1332.727 || 0.001 -0.013 0.003
17 1414.814 || -0.172 -0.140 -0.016
18 1456.641 || -0.118 -0.057 -0.013
19 1485.008 || 0.045 -0.027 -0.400
20 1500.928 || 0.100 -0.648 0.034
21 1705.380 || -0.497 0.234 -0.062
22 3027.852 || 0.573 0.046 0.049
23 3057.017 || -0.066 0.023 0.717
24 3093.184 || 0.060 0.617 -0.018
25 3124.939 || -0.360 -0.304 -0.029
26 3138.834 || 0.233 0.508 0.009
27 3210.479 || -0.634 -0.328 -0.058
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -63.801 || 0.000206 0.005 0.201 0.249
2 30.430 || 0.000095 0.002 0.093 0.115
3 47.081 || 0.000012 0.000 0.012 0.015
4 58.969 || 0.000022 0.000 0.021 0.026
5 72.553 || 0.000107 0.002 0.104 0.129
6 75.699 || 0.000094 0.002 0.092 0.114
7 215.374 || 0.000620 0.014 0.604 0.751
8 429.755 || 0.000821 0.019 0.800 0.994
9 597.309 || 0.014097 0.325 13.742 17.076
10 925.444 || 0.000632 0.015 0.616 0.766
11 943.742 || 0.048082 1.109 46.873 58.245
12 955.588 || 0.003124 0.072 3.046 3.785
13 1026.821 || 0.011720 0.270 11.425 14.197
14 1076.715 || 0.002076 0.048 2.024 2.515
15 1196.536 || 0.000315 0.007 0.307 0.382
16 1332.727 || 0.000008 0.000 0.008 0.010
17 1414.814 || 0.002144 0.049 2.090 2.597
18 1456.641 || 0.000755 0.017 0.736 0.915
19 1485.008 || 0.007049 0.163 6.872 8.539
20 1500.928 || 0.018691 0.431 18.221 22.641
21 1705.380 || 0.013249 0.306 12.916 16.050
22 3027.852 || 0.014406 0.332 14.044 17.451
23 3057.017 || 0.022505 0.519 21.939 27.261
24 3093.184 || 0.016659 0.384 16.240 20.180
25 3124.939 || 0.009669 0.223 9.425 11.712
26 3138.834 || 0.013541 0.312 13.200 16.403
27 3210.479 || 0.022193 0.512 21.634 26.883
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:4.7057D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.01373D+01
2 9.01659D-01 4.78974D+01
3 -4.01793D-01 -4.72857D-02 4.37996D+01
4 -1.77874D+01 -7.83806D-01 -1.28392D+00 5.14340D+01
5 -1.13473D-01 -7.45405D+00 4.42214D-02 -8.76477D+00 6.60051D+01
6 -1.28030D+00 -4.19188D-02 -6.21338D+00 4.54422D+00 -2.75606D+00 1.31937D+01
7 -1.96853D+00 2.56729D+00 -3.72437D-01 -2.02839D+01 1.65061D+01 -2.29084D+00 5.84102D+01
8 5.33414D-01 1.69530D-01 7.83530D-02 1.63474D+01 -3.45121D+01 2.77532D+00 -7.82724D+00 6.43173D+01
9 -3.59837D-01 2.94150D-01 6.00491D-01 -2.23273D+00 2.74155D+00 -4.62582D+00 5.68172D+00 -2.72377D+00 9.54183D+00
10 -1.72801D+01 7.60945D+00 -1.57354D+01 -3.21891D+00 5.62020D+00 -8.52870D+00 -1.06709D+00 -4.94975D-01 -3.39605D-02 6.78764D+01
11 6.97132D+00 -2.90591D+01 2.88058D+01 1.19474D+00 -6.17543D-01 -1.25210D-01 1.52934D-01 2.35622D-01 1.19862D-01 -3.20225D+01
12 -1.51164D+01 2.90339D+01 -6.62487D+01 -9.44648D-01 6.44743D-01 -1.44391D-01 -2.56341D-01 -8.06384D-02 1.84810D-03 5.96023D+01
13 -2.60435D+01 1.52329D+01 2.35703D+01 -5.01001D+00 6.08663D+00 7.03370D+00 -1.05858D+00 -4.98310D-01 -1.90166D-01 3.65704D+00
14 1.45150D+01 -3.26100D+01 -2.82578D+01 1.14528D+00 -5.81937D-01 4.91289D-01 1.94168D-01 2.31567D-01 -2.91803D-02 -7.18309D+00
15 2.29898D+01 -2.83061D+01 -5.39025D+01 -2.31117D-01 7.86720D-01 1.66589D+00 1.38879D-03 -8.31646D-03 3.10525D-02 1.11974D+01
16 -2.41629D+01 -2.53207D+01 -3.62705D-01 -4.28359D+00 -9.60397D+00 -1.52993D-01 5.70983D-01 -3.05157D-01 9.28465D-02 2.78804D+00
17 -2.59063D+01 -7.85214D+01 -8.33198D-01 -6.43020D-01 4.90444D-01 -8.86079D-02 1.53509D-01 6.91328D-01 1.42207D-02 -4.06368D+00
18 -3.63377D-01 -7.72925D-01 -1.38199D+01 -4.71911D-01 -1.05476D+00 -2.12457D-01 8.76629D-02 -5.48371D-02 -1.35361D-01 1.09724D+01
19 -3.69201D+00 -8.04889D+00 -2.29204D-01 -3.22283D+01 -3.20286D+01 -1.12598D+00 3.17948D+00 5.11500D+00 -3.42176D-02 6.63168D-01
20 4.29090D-01 7.25114D-01 3.59561D-02 -2.96884D+01 -7.68259D+01 -1.00732D+00 -4.14394D+00 -6.88713D+00 -9.43063D-02 -1.22947D+00
21 -5.58270D-01 -8.92494D-01 7.44093D-01 -1.19526D+00 -1.25229D+00 -1.20404D+01 3.14965D-01 7.46270D-01 1.94152D+00 7.67475D-01
22 2.54897D-01 4.37693D-01 2.59877D-01 2.89724D+00 4.64703D+00 -3.21180D-02 -3.06553D+01 -3.10569D+01 -1.16964D+00 6.55767D-02
23 -9.03866D-01 2.53141D-01 -2.00318D-01 -3.85819D+00 -6.60625D+00 -1.10218D-01 -2.89464D+01 -8.09625D+01 -6.89925D-01 -2.67657D-01
24 3.36193D-01 -3.13007D-02 -2.34175D+00 2.54762D-01 7.39126D-01 1.78767D+00 -1.24754D+00 -9.82998D-01 -1.02245D+01 -1.20575D+00
25 5.95069D-01 8.24042D-01 -4.00908D-01 -4.26640D+00 -1.04204D+00 -5.51654D-01 -9.57366D+01 -4.00028D+00 -9.32435D+00 -6.33717D-01
26 3.34426D-01 -9.27620D-01 1.89700D-01 8.38930D+00 1.19171D+00 9.18281D-01 -6.21639D+00 -1.67402D+01 -3.97005D-01 8.23732D-01
27 -2.42014D-01 2.61779D-01 3.80076D+00 -9.57575D-01 3.39628D-02 8.19158D-01 -9.31564D+00 -6.77028D-02 -1.06499D+01 2.50984D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.05108D+02
12 -1.10942D+02 2.50388D+02
13 -4.90075D+00 -4.72065D+00 1.01214D+02
14 8.13597D+00 1.07350D+01 -6.09711D+01 1.18746D+02
15 -1.41391D+01 -2.30548D+01 -8.84461D+01 1.07792D+02 2.03113D+02
16 7.48138D+00 1.85045D+00 5.51273D+00 1.26484D+01 -1.74104D+00 9.29299D+01
17 -1.30950D+01 -1.33877D-01 -4.75179D+00 -1.46324D+01 6.41159D-02 9.95073D+01 2.93885D+02
18 2.55650D+01 1.54069D+00 -9.85513D+00 -2.24448D+01 2.39602D-01 2.16782D+00 3.22488D+00 4.53535D+01
19 6.42320D-01 -8.18765D-01 6.10514D-01 6.74654D-01 8.55157D-01 -5.90997D+00 7.41604D-01 -8.45495D-01 1.17696D+02
20 6.65174D-01 -9.30575D-01 -1.45928D+00 7.25759D-01 4.77252D-01 4.00015D-01 6.97856D-01 5.62901D-02 1.14639D+02 2.84185D+02
21 5.02438D-02 1.18507D-01 -6.53743D-01 1.78004D-01 2.74565D-01 -8.64580D-01 9.72570D-02 1.76126D+00 6.17711D+00 3.84794D+00
22 1.86750D-02 -2.01520D-01 -2.35995D-01 1.90096D-01 1.45899D-01 3.01510D-01 -5.55188D-01 3.72104D-02 -5.58778D-01 3.80797D+00
23 7.89646D-01 -9.35507D-01 -4.40013D-01 7.43020D-01 7.45696D-01 1.13516D+00 -8.41993D-02 7.27125D-02 3.97230D+00 -1.15210D+00
24 7.65324D-01 -1.87325D-01 1.09121D+00 -7.46843D-01 2.31632D-01 -5.53964D-02 -1.32938D-01 1.53712D-01 -1.38812D+00 9.88369D-01
25 7.50783D-02 5.93426D-01 4.85097D-02 -6.68233D-02 -5.47892D-01 5.65619D-01 2.03977D-01 1.02945D-01 4.75731D-01 -8.95883D-01
26 -1.38793D-02 7.50845D-02 6.76506D-01 1.57503D-02 4.76173D-02 3.92605D-01 9.84547D-02 2.18584D-02 -2.70346D-02 1.23876D+00
27 -6.79477D-01 2.86868D-01 -2.36238D+00 3.98806D-01 -6.62510D-01 1.01841D-01 1.23004D-02 -1.61231D-01 8.14411D-01 -7.62044D-01
21 22 23 24 25 26 27
----- ----- ----- ----- -----
21 2.63776D+01
22 -1.39194D+00 1.03064D+02
23 9.44372D-01 1.11112D+02 2.99520D+02
24 1.14061D+01 4.94865D+00 2.84055D+00 2.37109D+01
25 9.29628D-01 -7.73319D+00 8.03794D-01 -1.12496D+00 3.50297D+02
26 -2.92076D-01 -2.49533D+01 1.47774D+00 -2.76494D+00 1.44356D+01 5.40362D+01
27 -7.65807D+00 -2.88206D-01 -2.15601D-01 1.87784D+00 3.55086D+01 4.59139D-01 2.71245D+01
center of mass
--------------
x = 0.05101490 y = -0.00359894 z = 0.01070903
moments of inertia (a.u.)
------------------
69.387403929564 59.939315080274 -18.571907904381
59.939315080274 165.004504733523 8.399389276161
-18.571907904381 8.399389276161 218.720559656095
Rotational Constants
--------------------
A= 1.574895 cm-1 ( 2.265873 K)
B= 0.310538 cm-1 ( 0.446785 K)
C= 0.272362 cm-1 ( 0.391860 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 49.906 kcal/mol ( 0.079531 au)
Thermal correction to Energy = 52.455 kcal/mol ( 0.083592 au)
Thermal correction to Enthalpy = 53.047 kcal/mol ( 0.084536 au)
Total Entropy = 63.069 cal/mol-K
- Translational = 37.119 cal/mol-K (mol. weight = 42.0469)
- Rotational = 22.010 cal/mol-K (symmetry # = 1)
- Vibrational = 3.940 cal/mol-K
Cv (constant volume heat capacity) = 12.915 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 6.956 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00
1 -0.15420 -0.01104 -0.00868 -0.02174 0.03164 -0.03328
2 -0.00223 0.00238 -0.00042 -0.00029 0.21772 -0.00577
3 -0.00599 -0.00035 -0.03618 0.23229 0.00499 -0.00608
4 -0.15520 -0.00234 0.00797 0.00047 0.02924 -0.03130
5 0.00061 -0.00155 0.00089 0.00036 0.08693 0.13258
6 0.00350 -0.07961 -0.18645 0.03177 0.00348 0.00062
7 -0.15293 0.01411 -0.00923 0.00951 -0.06620 0.07054
8 0.00176 -0.00728 0.01008 0.00269 0.02183 0.20106
9 -0.00008 -0.23870 0.01032 -0.00379 -0.00541 0.00081
10 -0.14952 -0.06330 -0.09352 -0.14486 0.07457 -0.07591
11 0.00411 0.10240 -0.22545 -0.05331 0.24915 -0.02929
12 -0.00398 0.06958 -0.13227 0.24085 0.00901 -0.00591
13 -0.16104 0.02510 0.09223 0.09199 0.08079 -0.08889
14 -0.00975 -0.09199 0.21569 0.05047 0.25289 -0.05234
15 -0.00483 0.08542 -0.12537 0.26390 0.00958 -0.00663
16 -0.15134 -0.00214 -0.03723 -0.02987 -0.05586 0.06054
17 -0.00327 -0.00002 0.00718 0.00141 0.25444 -0.04495
18 -0.01644 -0.09003 0.26006 0.34867 -0.00219 -0.01091
19 -0.15799 -0.01055 0.03611 0.00918 0.11334 -0.12149
20 0.00182 0.00090 -0.00720 -0.00144 0.04362 0.17875
21 0.01414 0.00191 -0.48084 -0.09251 0.01029 0.00568
22 -0.15012 0.02282 -0.03730 0.00147 -0.15213 0.16268
23 0.00064 -0.00991 0.01832 0.00453 0.06076 0.15951
24 -0.01055 -0.32509 0.30475 0.11499 -0.01243 -0.00408
25 -0.15383 0.01958 0.00442 0.02563 -0.06181 0.06542
26 0.00382 -0.00985 0.01042 0.00301 -0.07251 0.30088
27 0.00731 -0.28811 -0.11570 -0.15259 -0.00597 0.00585
7 8 9 10 11 12
P.Frequency 216.47 427.17 596.43 928.28 944.42 958.75
1 -0.00143 -0.06954 -0.00135 -0.16778 -0.00990 0.00899
2 0.00067 0.08040 0.00008 0.04661 0.00468 0.07746
3 0.01007 -0.01008 0.00751 -0.01834 -0.01221 -0.00154
4 0.00945 -0.06264 0.01369 0.10299 0.00947 -0.00635
5 -0.00326 -0.12237 -0.00353 0.03420 0.00076 0.00278
6 -0.08838 -0.00281 -0.11572 0.01400 -0.03241 -0.00039
7 -0.00632 0.11608 -0.00293 0.10027 -0.00896 -0.05369
8 0.00185 -0.00818 0.00076 -0.04326 0.00139 -0.04380
9 0.06212 0.01231 0.02807 0.00227 0.14277 -0.00676
10 -0.09595 0.06071 -0.27394 -0.28110 -0.07288 -0.22413
11 0.43992 0.18197 -0.02456 -0.07425 -0.00169 -0.16314
12 0.27893 0.00531 0.07867 -0.04477 0.00488 -0.05735
13 0.03046 0.06113 0.24695 -0.30074 0.02293 -0.23078
14 -0.41935 0.18569 0.03080 -0.07299 -0.01313 -0.16095
15 0.31984 -0.00587 0.13470 -0.01956 0.01943 0.01772
16 0.04685 -0.31601 -0.02281 0.00150 0.00382 0.44787
17 -0.01285 0.18490 0.00601 -0.02725 -0.00219 -0.11311
18 -0.43674 -0.03866 0.20339 -0.00232 0.02536 0.05357
19 0.02420 -0.08856 -0.03560 0.14970 0.01833 0.32061
20 -0.00772 -0.10544 0.01289 0.01320 -0.00423 -0.16710
21 -0.22325 -0.00542 0.32617 0.00151 -0.02515 0.04282
22 -0.02151 0.36932 0.03884 -0.10430 0.06738 0.36349
23 0.00641 -0.12249 -0.01104 0.04025 -0.02272 -0.22957
24 0.21172 0.04411 -0.38432 0.02111 -0.60764 0.05735
25 -0.00421 0.10512 -0.06543 0.11238 0.07227 -0.06935
26 0.00241 0.27251 0.01783 -0.32597 -0.03727 0.40009
27 0.04236 0.00733 0.59553 0.06873 -0.58551 -0.01075
13 14 15 16 17 18
P.Frequency 1027.81 1078.77 1196.81 1332.87 1416.65 1455.33
1 0.00138 0.01354 -0.05697 0.01171 0.11962 0.04639
2 -0.00014 -0.00393 -0.09816 0.01720 0.00311 -0.03747
3 -0.04330 -0.12159 -0.00327 0.00063 0.01285 0.00687
4 0.00623 -0.01391 0.11611 0.03134 0.01063 -0.08900
5 -0.00123 0.00415 0.08486 0.07581 -0.02547 0.04895
6 -0.04322 0.12612 0.00984 0.00078 0.00191 -0.01122
7 0.00145 0.00253 -0.07368 -0.01317 0.00331 0.00336
8 -0.00009 -0.00084 -0.02443 -0.10385 -0.00359 0.03330
9 0.01041 -0.02193 -0.00678 0.00212 0.00050 -0.00119
10 -0.20267 -0.46506 0.08165 -0.04386 -0.49127 -0.14228
11 0.00245 0.08250 0.12471 0.00577 -0.06880 0.18142
12 0.02347 0.08278 0.07179 0.00641 0.14135 0.16967
13 0.18113 0.43539 0.09724 -0.04246 -0.45493 -0.09571
14 -0.00338 -0.07348 0.12118 0.00439 -0.08585 0.17553
15 0.06618 0.18747 -0.05952 -0.01652 -0.24076 -0.20791
16 -0.00744 -0.02941 -0.44647 0.04634 -0.40148 -0.01187
17 0.00212 0.00844 0.07178 0.00613 0.20839 -0.00475
18 0.05714 0.25170 -0.05168 0.00570 -0.04658 -0.00641
19 -0.07362 0.03157 0.30598 -0.63615 -0.07305 0.23810
20 0.02240 -0.00966 -0.01422 0.42490 0.01021 -0.11844
21 0.70128 -0.29974 0.03596 -0.08187 -0.00860 0.02889
22 -0.05186 -0.00118 0.21605 0.32338 -0.15922 0.43857
23 0.01620 0.00052 -0.14687 -0.26311 0.07900 -0.17977
24 0.45255 0.01153 0.02777 0.04429 -0.01968 0.05423
25 0.04660 0.00299 -0.08132 -0.00313 -0.01030 0.04053
26 -0.02236 -0.00100 0.29260 -0.04896 0.16607 -0.58713
27 -0.39440 -0.02663 -0.02183 -0.00014 -0.00739 0.02758
19 20 21 22 23 24
P.Frequency 1485.61 1501.25 1705.58 3029.10 3057.76 3093.24
1 0.00521 0.02579 0.02343 0.04566 -0.00854 0.01334
2 -0.00238 0.04314 -0.01355 -0.01872 0.00315 0.08295
3 -0.05326 0.00126 0.00305 0.00391 0.08644 -0.00187
4 0.00153 -0.01235 -0.13562 0.00436 0.00013 -0.00913
5 -0.00042 0.01438 0.14180 0.00550 0.00031 -0.01811
6 -0.01873 -0.00197 -0.01958 0.00028 0.00066 -0.00038
7 -0.00007 -0.02010 0.10119 -0.00123 -0.00016 0.00078
8 0.00039 0.03139 -0.13813 0.00332 0.00020 0.00078
9 0.00051 -0.00354 0.01546 -0.00024 0.00011 0.00004
10 0.30864 0.12966 0.07345 -0.14510 -0.17576 0.06381
11 0.36855 -0.46134 -0.03976 0.27823 0.32367 -0.10077
12 0.07647 -0.29050 -0.03007 -0.52874 -0.57277 0.22287
13 -0.31635 0.05442 0.06392 -0.26681 0.28645 0.10544
14 -0.35411 -0.44720 -0.03796 0.32347 -0.34699 -0.10785
15 0.02475 0.33970 0.04768 0.48539 -0.48517 -0.18856
16 -0.07133 -0.38664 -0.08600 -0.14682 -0.00825 -0.32289
17 0.01866 0.19534 0.03232 -0.37713 -0.01435 -0.78450
18 0.69523 -0.04351 -0.00942 -0.00510 0.01986 -0.01127
19 -0.00217 0.06581 0.20851 -0.03578 -0.00185 0.10986
20 0.00014 -0.02471 -0.00691 -0.07471 -0.00377 0.22095
21 0.04336 0.00768 0.02372 -0.00092 -0.00104 0.00443
22 0.00149 0.22034 -0.23641 -0.01566 -0.00120 -0.00002
23 -0.00064 -0.07863 -0.00877 -0.03318 -0.00231 -0.00692
24 0.01242 0.02714 -0.02565 -0.00021 0.00089 0.00045
25 0.00031 -0.00427 0.10753 0.02921 0.00266 -0.01558
26 -0.00391 -0.24209 0.17875 0.00124 0.00021 -0.00225
27 -0.00114 0.01012 0.00654 0.00259 -0.00022 -0.00161
25 26 27
P.Frequency 3124.83 3138.65 3210.79
1 0.00019 -0.00155 0.00071
2 -0.01884 0.01486 -0.00162
3 0.00082 -0.00107 0.00010
4 -0.02293 0.02180 -0.00491
5 -0.06224 0.03644 -0.01160
6 -0.00039 0.00111 -0.00014
7 -0.00813 -0.02497 -0.08189
8 0.04422 0.04520 -0.04270
9 -0.00238 -0.00436 -0.00749
10 -0.02506 0.02581 -0.00329
11 0.03458 -0.04372 0.00570
12 -0.07063 0.08684 -0.00886
13 -0.03815 0.04102 -0.00522
14 0.03702 -0.04517 0.00619
15 0.05859 -0.07080 0.00757
16 0.06222 -0.03958 0.00763
17 0.15277 -0.08889 0.01006
18 0.00219 -0.00151 0.00049
19 0.33635 -0.24236 0.05599
20 0.66024 -0.46905 0.11133
21 0.01437 -0.01102 0.00253
22 -0.21313 -0.25091 0.21805
23 -0.46393 -0.53727 0.50172
24 -0.00731 -0.00965 0.00686
25 0.24538 0.52216 0.75187
26 0.01828 0.03507 0.03081
27 0.02598 0.05759 0.08105
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.001 0.040 0.001
2 -0.000 || -0.007 0.018 -0.057
3 -0.000 || 0.004 -0.004 -0.018
4 0.000 || 0.000 -0.007 -0.016
5 0.000 || 0.005 0.027 -0.001
6 0.000 || -0.079 0.013 -0.007
7 216.473 || -0.013 -0.002 0.118
8 427.168 || -0.122 0.061 -0.010
9 596.433 || -0.043 -0.014 0.571
10 928.283 || 0.049 -0.113 0.071
11 944.423 || -0.110 0.017 1.045
12 958.753 || 0.122 -0.228 0.034
13 1027.814 || -0.084 0.076 0.515
14 1078.771 || 0.016 0.000 -0.203
15 1196.809 || 0.011 0.084 -0.004
16 1332.875 || 0.001 -0.011 0.003
17 1416.654 || -0.175 -0.131 -0.015
18 1455.331 || -0.115 -0.077 -0.014
19 1485.605 || -0.045 0.028 0.401
20 1501.254 || 0.101 -0.648 0.036
21 1705.582 || -0.497 0.234 -0.062
22 3029.098 || 0.572 0.050 0.046
23 3057.756 || -0.063 0.026 0.717
24 3093.235 || 0.054 0.613 -0.019
25 3124.826 || -0.366 -0.315 -0.028
26 3138.650 || 0.228 0.506 0.006
27 3210.792 || -0.633 -0.326 -0.058
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000068 0.002 0.067 0.083
2 -0.000 || 0.000157 0.004 0.153 0.190
3 -0.000 || 0.000015 0.000 0.015 0.018
4 0.000 || 0.000013 0.000 0.013 0.016
5 0.000 || 0.000034 0.001 0.033 0.041
6 0.000 || 0.000279 0.006 0.272 0.338
7 216.473 || 0.000613 0.014 0.597 0.742
8 427.168 || 0.000812 0.019 0.791 0.983
9 596.433 || 0.014208 0.328 13.850 17.210
10 928.283 || 0.000876 0.020 0.854 1.061
11 944.423 || 0.047849 1.104 46.646 57.963
12 958.753 || 0.002949 0.068 2.875 3.573
13 1027.814 || 0.012049 0.278 11.746 14.596
14 1078.771 || 0.001795 0.041 1.750 2.175
15 1196.809 || 0.000314 0.007 0.306 0.380
16 1332.875 || 0.000006 0.000 0.005 0.007
17 1416.654 || 0.002090 0.048 2.037 2.531
18 1455.331 || 0.000838 0.019 0.817 1.015
19 1485.605 || 0.007076 0.163 6.898 8.572
20 1501.254 || 0.018723 0.432 18.252 22.680
21 1705.582 || 0.013225 0.305 12.892 16.020
22 3029.098 || 0.014379 0.332 14.018 17.419
23 3057.756 || 0.022457 0.518 21.893 27.204
24 3093.235 || 0.016431 0.379 16.018 19.904
25 3124.826 || 0.010140 0.234 9.885 12.283
26 3138.650 || 0.013361 0.308 13.025 16.185
27 3210.792 || 0.022134 0.511 21.578 26.812
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 62.3s wall: 62.3s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 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
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 -2.21935417 0.71961189 -0.26195219 2.096
2 0.59364646 0.66445023 0.04941852 1.635
3 1.98811938 -1.40997621 0.26826206 1.635
4 -2.75050032 1.66928838 -2.01703926 1.172
5 -3.11535708 1.77148212 1.27287769 1.172
6 -3.01414659 -1.17994015 -0.28981205 1.172
7 1.53041515 2.49002900 0.08879792 1.172
8 1.14521319 -3.27552859 0.24010009 1.172
9 4.01756818 -1.31692563 0.48831304 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 94, 0 ) 0
2 ( 32, 0 ) 0
3 ( 56, 0 ) 0
4 ( 34, 0 ) 0
5 ( 31, 0 ) 0
6 ( 30, 0 ) 0
7 ( 65, 0 ) 0
8 ( 66, 0 ) 0
9 ( 68, 0 ) 0
number of -cosmo- surface points = 476
molecular surface = 85.794 angstrom**2
molecular volume = 47.618 angstrom**3
G(cav/disp) = 1.289 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 6.000 1.635
3 6.000 1.635
4 1.000 1.172
5 1.000 1.172
6 1.000 1.172
7 1.000 1.172
8 1.000 1.172
9 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 : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1
Time after variat. SCF: 85.0
Time prior to 1st pass: 85.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96818324
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -117.9530950076 -1.89D+02 2.55D-08 6.14D-12 85.2
d= 0,ls=0.0,diis 2 -117.9530950076 9.66D-13 1.35D-08 1.38D-11 85.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96816396
Stack Space remaining (MW): 96.85 96846636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -117.9558251685 -2.73D-03 9.45D-04 1.20D-03 85.8
d= 0,ls=0.0,diis 2 -117.9561058505 -2.81D-04 1.28D-04 5.29D-04 86.3
d= 0,ls=0.0,diis 3 -117.9561669957 -6.11D-05 6.66D-05 8.37D-05 86.6
d= 0,ls=0.0,diis 4 -117.9561778697 -1.09D-05 1.10D-05 5.74D-06 86.9
d= 0,ls=0.0,diis 5 -117.9561784416 -5.72D-07 4.36D-06 1.01D-06 87.1
Total DFT energy = -117.956178441570
One electron energy = -297.377140313463
Coulomb energy = 126.924152944250
Exchange-Corr. energy = -18.511310790583
Nuclear repulsion energy = 70.864948389929
COSMO energy = 0.143171328297
Numeric. integr. density = 23.999994873938
Total iterative time = 2.1s
COSMO solvation results
-----------------------
gas phase energy = -117.953095007581
sol phase energy = -117.956178441570
(electrostatic) solvation energy = 0.003083433989 ( 1.93 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.018339D+01
MO Center= 3.1D-01, 3.5D-01, 2.6D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564900 2 C s 31 0.452929 2 C s
39 0.068757 2 C s 43 -0.057847 2 C s
72 0.035974 3 C s 35 0.029865 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016958D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565149 1 C s 2 0.452979 1 C s
10 0.059276 1 C s 6 0.035791 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016579D+01
MO Center= 1.1D+00, -7.5D-01, 1.4D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564881 3 C s 60 0.452982 3 C s
68 0.057713 3 C s 64 0.036918 3 C s
Vector 4 Occ=2.000000D+00 E=-7.951622D-01
MO Center= 1.1D-01, 4.9D-02, 1.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343235 2 C s 64 0.258558 3 C s
6 0.245965 1 C s 39 0.149364 2 C s
31 -0.129353 2 C s 68 0.101361 3 C s
60 -0.098257 3 C s 2 -0.091157 1 C s
30 -0.087114 2 C s 10 0.077054 1 C s
Vector 5 Occ=2.000000D+00 E=-6.923799D-01
MO Center= -2.8D-01, 2.3D-02, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342018 1 C s 64 -0.300414 3 C s
10 0.160210 1 C s 68 -0.128575 3 C s
2 -0.127482 1 C s 36 -0.113347 2 C px
60 0.109164 3 C s 1 -0.085079 1 C s
89 0.082510 4 H s 99 0.082527 5 H s
Vector 6 Occ=2.000000D+00 E=-5.597358D-01
MO Center= 3.8D-01, -8.7D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.298516 2 C s 64 -0.228604 3 C s
39 0.151214 2 C s 119 0.137143 7 H s
68 -0.131414 3 C s 6 -0.128898 1 C s
66 0.116465 3 C py 129 -0.115055 8 H s
118 0.113636 7 H s 31 -0.101972 2 C s
Vector 7 Occ=2.000000D+00 E=-4.739375D-01
MO Center= 4.7D-01, -7.2D-02, 5.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206306 3 C px 139 0.168511 9 H s
37 0.161202 2 C py 61 0.152063 3 C px
138 0.125399 9 H s 8 0.124318 1 C py
33 0.118808 2 C py 119 0.119290 7 H s
69 0.104943 3 C px 7 -0.090916 1 C px
Vector 8 Occ=2.000000D+00 E=-4.288477D-01
MO Center= 2.7D-02, -3.8D-01, 1.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.227058 3 C py 36 0.177001 2 C px
129 -0.177274 8 H s 62 0.166938 3 C py
7 -0.161319 1 C px 109 0.129546 6 H s
32 0.124037 2 C px 37 -0.124344 2 C py
70 0.123759 3 C py 128 -0.124355 8 H s
Vector 9 Occ=2.000000D+00 E=-4.184238D-01
MO Center= -1.1D+00, 5.6D-01, -1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274603 1 C pz 5 0.196262 1 C pz
89 -0.192094 4 H s 99 0.192462 5 H s
13 0.170881 1 C pz 88 -0.136128 4 H s
98 0.136251 5 H s 38 0.110890 2 C pz
100 0.082687 5 H s 90 -0.082229 4 H s
Vector 10 Occ=2.000000D+00 E=-3.778547D-01
MO Center= -5.7D-01, 1.1D-01, -6.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.228824 1 C py 109 -0.180047 6 H s
4 0.165586 1 C py 12 0.157215 1 C py
65 -0.153921 3 C px 37 -0.126850 2 C py
108 -0.125019 6 H s 89 0.124115 4 H s
99 0.123610 5 H s 139 -0.117244 9 H s
Vector 11 Occ=2.000000D+00 E=-3.510960D-01
MO Center= 3.4D-01, -5.6D-02, 4.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.175343 1 C px 119 -0.172300 7 H s
36 -0.169307 2 C px 129 -0.142569 8 H s
139 0.132048 9 H s 37 -0.131123 2 C py
118 -0.131460 7 H s 3 0.121746 1 C px
65 0.120859 3 C px 40 -0.117207 2 C px
Vector 12 Occ=2.000000D+00 E=-2.711021D-01
MO Center= 5.2D-01, -1.7D-01, 6.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.271724 3 C pz 38 0.246558 2 C pz
71 0.246325 3 C pz 42 0.211805 2 C pz
63 0.182395 3 C pz 34 0.164262 2 C pz
89 0.096286 4 H s 99 -0.096491 5 H s
9 -0.083072 1 C pz 100 -0.076809 5 H s
Vector 13 Occ=0.000000D+00 E=-4.681092D-03
MO Center= 5.9D-01, -3.1D-01, -2.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.793840 2 C pz 14 0.783105 1 C s
75 0.769571 3 C pz 91 -0.481046 4 H s
42 -0.447147 2 C pz 43 -0.442220 2 C s
71 0.376773 3 C pz 44 0.296089 2 C px
38 -0.278325 2 C pz 72 0.268361 3 C s
Vector 14 Occ=0.000000D+00 E=-4.525557D-03
MO Center= -5.9D-01, 4.2D-01, 2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.270270 1 C s 43 -4.036083 2 C s
72 2.417240 3 C s 44 1.923239 2 C px
121 -1.599687 7 H s 45 1.318724 2 C py
131 -1.093088 8 H s 101 -1.069461 5 H s
91 -0.976954 4 H s 111 -0.914100 6 H s
Vector 15 Occ=0.000000D+00 E= 1.690474D-02
MO Center= 6.7D-01, 1.9D-01, 7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.706542 1 C s 72 -2.676592 3 C s
141 2.015141 9 H s 121 1.818455 7 H s
111 -1.488237 6 H s 45 -0.891854 2 C py
101 -0.871143 5 H s 91 -0.861363 4 H s
43 -0.641980 2 C s 73 -0.464851 3 C px
Vector 16 Occ=0.000000D+00 E= 1.917623D-02
MO Center= 2.2D-01, -8.9D-01, 5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.377890 2 C s 72 -3.947325 3 C s
131 2.599470 8 H s 121 -1.597281 7 H s
14 -0.829549 1 C s 91 -0.823925 4 H s
101 -0.824269 5 H s 111 0.803869 6 H s
73 0.683875 3 C px 141 0.513476 9 H s
Vector 17 Occ=0.000000D+00 E= 3.486463D-02
MO Center= -1.2D+00, 1.4D+00, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.338704 4 H s 101 -3.350443 5 H s
17 1.510529 1 C pz 46 -0.483008 2 C pz
15 -0.170781 1 C px 71 0.168368 3 C pz
89 -0.091869 4 H s 99 0.092155 5 H s
9 0.081529 1 C pz 28 -0.074023 1 C dyz
Vector 18 Occ=0.000000D+00 E= 4.636175D-02
MO Center= 7.4D-01, -1.3D-01, 8.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.770611 9 H s 121 -5.233456 7 H s
131 -4.385845 8 H s 73 -3.826897 3 C px
45 3.082628 2 C py 44 2.779873 2 C px
43 2.397304 2 C s 74 -2.297424 3 C py
91 1.393760 4 H s 101 1.369522 5 H s
Vector 19 Occ=0.000000D+00 E= 5.676697D-02
MO Center= -9.7D-01, -9.5D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.718689 6 H s 72 -4.668665 3 C s
43 3.788300 2 C s 131 -3.763647 8 H s
16 2.280213 1 C py 91 -2.266892 4 H s
101 -2.245916 5 H s 45 -2.106178 2 C py
141 1.953562 9 H s 74 -1.800993 3 C py
Vector 20 Occ=0.000000D+00 E= 7.535409D-02
MO Center= -2.7D-01, 7.5D-02, -3.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.325212 2 C s 72 -10.555323 3 C s
14 -6.187668 1 C s 45 -4.522970 2 C py
121 4.203845 7 H s 16 2.888663 1 C py
15 -2.686078 1 C px 73 2.448410 3 C px
131 2.247154 8 H s 44 -2.023152 2 C px
Vector 21 Occ=0.000000D+00 E= 8.344035D-02
MO Center= 4.5D-01, -3.9D-01, 6.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.955909 4 H s 101 -1.958691 5 H s
75 1.096124 3 C pz 17 0.820971 1 C pz
71 -0.485513 3 C pz 100 -0.255861 5 H s
90 0.250067 4 H s 67 -0.155933 3 C pz
73 -0.147142 3 C px 63 -0.124954 3 C pz
Vector 22 Occ=0.000000D+00 E= 9.039855D-02
MO Center= -7.7D-01, -1.3D-01, -7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.873296 1 C pz 46 -2.476193 2 C pz
91 2.103799 4 H s 101 -2.093576 5 H s
90 1.194005 4 H s 100 -1.187608 5 H s
75 0.613419 3 C pz 15 -0.462223 1 C px
13 0.244690 1 C pz 44 0.217406 2 C px
Vector 23 Occ=0.000000D+00 E= 9.910506D-02
MO Center= -3.3D-01, 9.5D-01, -6.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.814605 2 C s 14 -19.434246 1 C s
72 -11.740242 3 C s 44 -6.492466 2 C px
45 -6.224565 2 C py 73 6.212858 3 C px
15 -5.887462 1 C px 121 5.726491 7 H s
141 -5.061579 9 H s 131 3.868233 8 H s
Vector 24 Occ=0.000000D+00 E= 1.126511D-01
MO Center= 6.7D-01, -1.6D-01, 8.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.234280 2 C s 14 -10.584074 1 C s
44 -5.311469 2 C px 72 -5.180270 3 C s
73 4.456313 3 C px 74 -2.899006 3 C py
111 2.583659 6 H s 121 2.436247 7 H s
45 -2.221534 2 C py 131 -2.209347 8 H s
Vector 25 Occ=0.000000D+00 E= 1.213183D-01
MO Center= -1.1D+00, 5.3D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.454885 1 C s 72 6.538852 3 C s
43 -5.289043 2 C s 111 -3.350894 6 H s
91 -2.917902 4 H s 101 -2.922110 5 H s
45 2.733263 2 C py 44 2.661880 2 C px
141 -2.012697 9 H s 121 -1.828270 7 H s
Vector 26 Occ=0.000000D+00 E= 1.345107D-01
MO Center= 1.2D-01, -1.5D-01, 2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.688464 1 C s 72 -16.824867 3 C s
44 11.792891 2 C px 74 -6.460737 3 C py
15 6.281263 1 C px 16 -3.866057 1 C py
111 -2.957302 6 H s 121 -2.849442 7 H s
43 -2.578664 2 C s 91 2.100652 4 H s
Vector 27 Occ=0.000000D+00 E= 1.387723D-01
MO Center= 3.8D-01, 2.8D-01, 3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.324024 2 C s 14 -5.420926 1 C s
121 -5.372907 7 H s 111 3.596696 6 H s
131 2.768079 8 H s 141 -2.560991 9 H s
73 2.361093 3 C px 45 1.920335 2 C py
39 -1.629421 2 C s 74 1.168920 3 C py
Vector 28 Occ=0.000000D+00 E= 1.428596D-01
MO Center= -1.1D-01, 1.2D-01, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.485983 4 H s 101 -4.498629 5 H s
17 2.757977 1 C pz 46 2.281552 2 C pz
75 -2.097154 3 C pz 42 -0.560910 2 C pz
71 0.367148 3 C pz 90 0.331327 4 H s
100 -0.329770 5 H s 15 -0.311021 1 C px
Vector 29 Occ=0.000000D+00 E= 1.454419D-01
MO Center= 8.7D-01, -1.8D+00, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.478898 2 C s 72 -8.286316 3 C s
131 7.921157 8 H s 14 -6.505448 1 C s
44 -6.209434 2 C px 74 4.265095 3 C py
15 -3.853979 1 C px 111 -3.582502 6 H s
68 2.827737 3 C s 141 2.107497 9 H s
Vector 30 Occ=0.000000D+00 E= 1.610339D-01
MO Center= 9.0D-01, 2.6D-01, 9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.771793 2 C py 121 -9.522524 7 H s
73 -9.405721 3 C px 141 9.286123 9 H s
14 -8.232571 1 C s 43 7.930644 2 C s
131 -6.343007 8 H s 72 6.142720 3 C s
74 -3.856104 3 C py 44 3.347510 2 C px
Vector 31 Occ=0.000000D+00 E= 1.678003D-01
MO Center= -5.8D-01, 1.1D-01, -6.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.765584 3 C s 43 -39.537021 2 C s
45 18.544939 2 C py 44 -16.570832 2 C px
74 14.746032 3 C py 14 -13.410242 1 C s
111 -11.083302 6 H s 16 -8.729691 1 C py
131 7.221306 8 H s 15 -5.028044 1 C px
Vector 32 Occ=0.000000D+00 E= 1.889006D-01
MO Center= -1.2D+00, 1.1D+00, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.804702 4 H s 101 -2.769522 5 H s
90 -2.333546 4 H s 100 2.331613 5 H s
13 -1.913037 1 C pz 17 1.308690 1 C pz
46 -1.143496 2 C pz 75 0.874829 3 C pz
42 0.557551 2 C pz 89 -0.435554 4 H s
Vector 33 Occ=0.000000D+00 E= 1.962065D-01
MO Center= 1.6D-01, -2.6D-01, 2.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.472898 3 C s 43 -17.915355 2 C s
73 -6.904961 3 C px 14 -4.742327 1 C s
45 4.687209 2 C py 141 4.389061 9 H s
44 -4.307202 2 C px 131 -3.529876 8 H s
120 2.489233 7 H s 110 -2.439657 6 H s
Vector 34 Occ=0.000000D+00 E= 2.094619D-01
MO Center= 2.1D-01, -2.6D-01, 3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.407530 1 C s 43 -27.316496 2 C s
44 17.405273 2 C px 15 10.650415 1 C px
74 -5.515948 3 C py 68 4.213008 3 C s
72 -4.073624 3 C s 131 -3.866491 8 H s
130 -3.385132 8 H s 121 -2.280032 7 H s
Vector 35 Occ=0.000000D+00 E= 2.247857D-01
MO Center= 3.2D-01, -7.8D-03, 3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 64.712712 2 C s 72 -58.804430 3 C s
45 -20.814639 2 C py 14 -16.509822 1 C s
74 -11.367956 3 C py 73 6.607878 3 C px
121 6.308830 7 H s 16 6.063515 1 C py
39 -4.251811 2 C s 44 3.657148 2 C px
Vector 36 Occ=0.000000D+00 E= 2.601354D-01
MO Center= -6.4D-02, 2.4D-01, -1.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.882969 1 C s 44 14.864323 2 C px
72 -9.014418 3 C s 43 -6.948480 2 C s
121 -6.932538 7 H s 73 -6.595392 3 C px
74 -6.482519 3 C py 15 6.383897 1 C px
141 5.841271 9 H s 131 -5.773017 8 H s
Vector 37 Occ=0.000000D+00 E= 2.916833D-01
MO Center= -1.3D+00, 3.2D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.564744 1 C s 72 -21.670628 3 C s
45 -8.297531 2 C py 10 7.681255 1 C s
73 6.650590 3 C px 90 -5.317991 4 H s
100 -5.313931 5 H s 39 -4.889878 2 C s
44 4.782205 2 C px 110 -4.443489 6 H s
Vector 38 Occ=0.000000D+00 E= 3.517568D-01
MO Center= 3.6D-01, -1.7D-01, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.295564 2 C s 14 19.370634 1 C s
72 16.382977 3 C s 45 13.668655 2 C py
73 -13.223499 3 C px 44 12.249684 2 C px
121 -8.855979 7 H s 141 7.212871 9 H s
131 -6.894610 8 H s 10 5.526205 1 C s
Vector 39 Occ=0.000000D+00 E= 3.756187D-01
MO Center= 3.0D-01, -3.1D-01, 4.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.807023 3 C s 68 9.015710 3 C s
39 -7.464248 2 C s 14 5.910324 1 C s
44 5.298956 2 C px 43 4.946780 2 C s
74 -4.560550 3 C py 70 3.974311 3 C py
41 3.917452 2 C py 45 -3.052874 2 C py
Vector 40 Occ=0.000000D+00 E= 4.022707D-01
MO Center= 2.8D-01, -9.6D-02, 3.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.996405 2 C s 68 -6.429395 3 C s
72 -6.268328 3 C s 14 -5.843600 1 C s
45 -4.274523 2 C py 39 -3.035057 2 C s
15 -2.424888 1 C px 64 2.321475 3 C s
44 -2.171451 2 C px 121 2.037127 7 H s
Vector 41 Occ=0.000000D+00 E= 4.329873D-01
MO Center= -1.3D+00, 9.4D-02, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.840628 1 C pz 100 -2.069245 5 H s
90 2.001333 4 H s 91 1.508781 4 H s
101 -1.501676 5 H s 99 1.173045 5 H s
89 -1.152330 4 H s 13 -1.087200 1 C pz
46 -0.741594 2 C pz 42 0.517953 2 C pz
Vector 42 Occ=0.000000D+00 E= 4.364368D-01
MO Center= -5.7D-02, 1.5D-01, -1.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.157868 2 C s 14 -11.801779 1 C s
72 -8.599381 3 C s 10 -5.775344 1 C s
39 -5.413330 2 C s 74 -4.629238 3 C py
131 -3.688181 8 H s 141 3.564216 9 H s
130 -2.950942 8 H s 68 2.676221 3 C s
Vector 43 Occ=0.000000D+00 E= 4.547242D-01
MO Center= 8.3D-01, 1.6D-01, 8.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.833651 1 C s 39 -6.262549 2 C s
44 3.763391 2 C px 121 -3.514484 7 H s
120 -3.427318 7 H s 10 3.254711 1 C s
72 3.190436 3 C s 45 2.427105 2 C py
140 -2.223934 9 H s 141 -1.974934 9 H s
Vector 44 Occ=0.000000D+00 E= 4.749420D-01
MO Center= -8.8D-01, 2.5D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.904216 3 C s 43 -8.813126 2 C s
45 7.013476 2 C py 16 -5.197032 1 C py
111 -4.994592 6 H s 68 4.820174 3 C s
74 4.351302 3 C py 131 4.113121 8 H s
44 -3.939336 2 C px 10 3.508851 1 C s
Vector 45 Occ=0.000000D+00 E= 5.016833D-01
MO Center= -4.4D-01, 2.9D-01, -5.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.856135 1 C pz 100 -1.082599 5 H s
90 1.034487 4 H s 17 -1.013204 1 C pz
42 -0.965904 2 C pz 46 0.914094 2 C pz
91 -0.855355 4 H s 101 0.844837 5 H s
55 0.578912 2 C dxz 28 0.547615 1 C dyz
Vector 46 Occ=0.000000D+00 E= 5.089361D-01
MO Center= 2.3D-01, -9.1D-02, 2.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.307248 2 C s 10 13.353435 1 C s
72 12.582794 3 C s 39 -4.942927 2 C s
14 4.693945 1 C s 6 -4.170983 1 C s
130 -2.796476 8 H s 45 2.614091 2 C py
120 2.363946 7 H s 27 -2.305416 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.233226D-01
MO Center= 5.6D-01, -1.8D-01, 7.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.792116 1 C pz 17 -0.628882 1 C pz
84 -0.598721 3 C dxz 46 0.565080 2 C pz
101 0.541629 5 H s 91 -0.527954 4 H s
90 0.485876 4 H s 100 -0.465672 5 H s
42 -0.440497 2 C pz 55 -0.376020 2 C dxz
Vector 48 Occ=0.000000D+00 E= 5.360674D-01
MO Center= 2.6D-01, -6.0D-01, 4.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.222069 3 C s 68 -11.534478 3 C s
39 9.805667 2 C s 43 -9.111414 2 C s
10 -5.857117 1 C s 44 -3.875224 2 C px
64 3.628631 3 C s 35 -3.260759 2 C s
14 -3.167530 1 C s 121 2.693796 7 H s
Vector 49 Occ=0.000000D+00 E= 5.524392D-01
MO Center= 7.7D-01, -7.4D-02, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.115624 2 C s 72 -11.281393 3 C s
68 -6.962791 3 C s 10 6.513870 1 C s
14 -4.783841 1 C s 140 3.737034 9 H s
45 -3.351726 2 C py 39 -3.029320 2 C s
74 -2.445585 3 C py 6 -2.169403 1 C s
Vector 50 Occ=0.000000D+00 E= 5.536117D-01
MO Center= -4.4D-02, -1.9D-01, -1.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.262655 1 C pz 91 -1.943916 4 H s
90 1.868277 4 H s 101 1.871833 5 H s
100 -1.697686 5 H s 71 1.376317 3 C pz
17 -0.957357 1 C pz 43 -0.737819 2 C s
75 -0.717079 3 C pz 67 -0.683448 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.630831D-01
MO Center= -8.4D-01, 7.0D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.094559 1 C s 44 8.147810 2 C px
72 -7.519019 3 C s 10 5.853688 1 C s
39 4.588209 2 C s 43 -4.389676 2 C s
15 4.120350 1 C px 68 3.554683 3 C s
74 -3.353127 3 C py 100 -2.681024 5 H s
Vector 52 Occ=0.000000D+00 E= 5.869411D-01
MO Center= -6.0D-01, -5.6D-01, -4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.844257 2 C s 72 -15.988100 3 C s
10 -10.274395 1 C s 45 -6.039309 2 C py
14 -5.608119 1 C s 68 4.675248 3 C s
110 4.505785 6 H s 39 -3.989841 2 C s
6 2.867120 1 C s 73 2.516945 3 C px
Vector 53 Occ=0.000000D+00 E= 5.951241D-01
MO Center= -8.7D-02, 2.5D-01, -2.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.259866 4 H s 101 2.253531 5 H s
13 2.164394 1 C pz 42 1.394596 2 C pz
71 -1.327916 3 C pz 17 -1.233313 1 C pz
46 -1.236705 2 C pz 90 1.176824 4 H s
100 -1.167099 5 H s 75 1.086429 3 C pz
Vector 54 Occ=0.000000D+00 E= 6.046650D-01
MO Center= -2.2D-01, 1.7D-01, -2.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.987275 2 C s 72 -19.677893 3 C s
39 -15.673443 2 C s 10 11.497285 1 C s
45 -6.133987 2 C py 35 3.856266 2 C s
14 -3.807042 1 C s 68 3.708015 3 C s
11 3.415804 1 C px 40 3.383719 2 C px
Vector 55 Occ=0.000000D+00 E= 6.381638D-01
MO Center= 4.1D-01, 8.6D-02, 4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.006888 1 C pz 90 1.182311 4 H s
100 -1.174776 5 H s 42 -1.152907 2 C pz
46 0.590351 2 C pz 89 0.517115 4 H s
99 -0.518764 5 H s 28 0.492883 1 C dyz
147 0.440232 9 H pz 75 -0.427575 3 C pz
Vector 56 Occ=0.000000D+00 E= 6.677247D-01
MO Center= 5.0D-01, -1.1D-01, 6.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.192825 1 C pz 42 -1.170466 2 C pz
28 0.667948 1 C dyz 46 0.576837 2 C pz
89 0.565244 4 H s 99 -0.559099 5 H s
127 0.549919 7 H pz 57 0.481959 2 C dyz
137 0.429943 8 H pz 38 0.394974 2 C pz
Vector 57 Occ=0.000000D+00 E= 6.886130D-01
MO Center= 8.1D-01, -2.3D-01, 9.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.044329 1 C s 43 -16.629738 2 C s
44 11.274808 2 C px 73 -9.031827 3 C px
45 8.797192 2 C py 72 8.217324 3 C s
120 -6.520015 7 H s 121 -5.903160 7 H s
130 -5.795883 8 H s 131 -4.531743 8 H s
Vector 58 Occ=0.000000D+00 E= 7.031013D-01
MO Center= -8.5D-01, 2.4D-01, -9.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.779099 1 C s 10 -9.718823 1 C s
72 -9.018396 3 C s 43 -7.239281 2 C s
44 5.010252 2 C px 40 -4.535633 2 C px
15 4.509586 1 C px 45 -4.200169 2 C py
11 -3.984038 1 C px 73 3.853659 3 C px
Vector 59 Occ=0.000000D+00 E= 7.218299D-01
MO Center= 7.0D-01, -2.0D-01, 8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.637765 3 C s 43 22.613480 2 C s
39 -15.561879 2 C s 68 15.435465 3 C s
45 -7.585016 2 C py 74 -6.888069 3 C py
41 6.806345 2 C py 70 6.612349 3 C py
44 5.895713 2 C px 40 -5.300633 2 C px
Vector 60 Occ=0.000000D+00 E= 7.786007D-01
MO Center= -1.8D-01, 3.9D-01, -3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.816387 1 C s 72 -5.079650 3 C s
41 4.116268 2 C py 43 -3.339660 2 C s
45 -3.272526 2 C py 68 3.250998 3 C s
119 -2.446619 7 H s 12 -2.129175 1 C py
121 2.028511 7 H s 44 1.874234 2 C px
Vector 61 Occ=0.000000D+00 E= 7.983949D-01
MO Center= 2.8D-01, -2.5D-01, 4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.664980 2 C s 10 -5.330688 1 C s
43 -4.229752 2 C s 69 4.233629 3 C px
40 -4.057271 2 C px 72 3.658563 3 C s
68 -3.373390 3 C s 41 -3.261086 2 C py
73 -2.954773 3 C px 131 -2.322494 8 H s
Vector 62 Occ=0.000000D+00 E= 8.581925D-01
MO Center= -1.4D+00, 3.7D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.696930 6 H pz 96 0.678059 4 H py
106 -0.655658 5 H py 42 0.412435 2 C pz
86 -0.390526 3 C dyz 107 0.349886 5 H pz
84 0.331891 3 C dxz 97 0.331039 4 H pz
71 -0.233726 3 C pz 127 -0.164680 7 H pz
Vector 63 Occ=0.000000D+00 E= 9.129848D-01
MO Center= 1.0D+00, -9.3D-01, 1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.261399 1 C s 40 -3.701140 2 C px
69 3.673314 3 C px 43 -3.473906 2 C s
44 2.908227 2 C px 70 2.132340 3 C py
39 2.014325 2 C s 72 -1.998652 3 C s
139 -1.806472 9 H s 11 -1.580577 1 C px
Vector 64 Occ=0.000000D+00 E= 9.285052D-01
MO Center= 1.4D-01, 1.0D-01, 1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.227425 2 C pz 71 -1.140136 3 C pz
86 -0.917459 3 C dyz 147 0.840364 9 H pz
57 -0.631093 2 C dyz 13 -0.592445 1 C pz
17 0.560930 1 C pz 95 0.532784 4 H px
55 -0.521805 2 C dxz 99 0.507595 5 H s
Vector 65 Occ=0.000000D+00 E= 9.383861D-01
MO Center= 3.4D-01, -7.0D-02, 4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.943403 1 C s 72 6.196613 3 C s
40 5.757405 2 C px 39 -5.676318 2 C s
11 3.165203 1 C px 45 3.158136 2 C py
120 -1.856150 7 H s 14 -1.769020 1 C s
69 -1.535150 3 C px 43 -1.507830 2 C s
Vector 66 Occ=0.000000D+00 E= 1.003294D+00
MO Center= 3.9D-01, -5.2D-01, 6.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.309541 1 C dyz 137 -1.018692 8 H pz
71 1.011940 3 C pz 89 0.927510 4 H s
99 -0.930049 5 H s 13 0.853937 1 C pz
86 -0.790382 3 C dyz 147 -0.732158 9 H pz
26 -0.696725 1 C dxz 55 -0.675767 2 C dxz
Vector 67 Occ=0.000000D+00 E= 1.010891D+00
MO Center= 3.4D-01, 3.3D-01, 2.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.658195 2 C pz 127 -1.232695 7 H pz
71 -1.077186 3 C pz 137 0.719315 8 H pz
26 -0.693522 1 C dxz 13 -0.687188 1 C pz
84 0.685789 3 C dxz 28 0.633625 1 C dyz
57 0.485729 2 C dyz 117 0.448871 6 H pz
Vector 68 Occ=0.000000D+00 E= 1.050304D+00
MO Center= -5.9D-03, -1.6D-02, 2.5D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.117486 2 C s 10 -7.997522 1 C s
41 -4.506220 2 C py 35 -3.868677 2 C s
43 -3.455420 2 C s 72 2.770893 3 C s
6 2.664107 1 C s 58 -2.484596 2 C dzz
68 -2.154344 3 C s 27 2.121305 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.094966D+00
MO Center= -7.9D-01, 3.6D-02, -8.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.181492 2 C s 72 -6.338344 3 C s
14 -4.675281 1 C s 45 -3.856192 2 C py
12 -3.428302 1 C py 39 -3.120147 2 C s
68 -2.822038 3 C s 16 2.473853 1 C py
111 2.265066 6 H s 109 -2.070529 6 H s
Vector 70 Occ=0.000000D+00 E= 1.104080D+00
MO Center= -2.3D-01, -1.5D-01, -1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.562369 1 C pz 89 1.785155 4 H s
99 -1.774862 5 H s 28 1.597283 1 C dyz
86 1.494580 3 C dyz 84 -1.387382 3 C dxz
42 -1.334199 2 C pz 17 -1.069280 1 C pz
26 -0.941227 1 C dxz 91 -0.689003 4 H s
Vector 71 Occ=0.000000D+00 E= 1.135195D+00
MO Center= 4.5D-02, -2.2D-01, 1.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.327819 1 C s 43 -5.895344 2 C s
68 4.112802 3 C s 40 -3.740767 2 C px
70 3.655179 3 C py 41 2.853325 2 C py
44 2.782238 2 C px 35 -2.393101 2 C s
12 -2.252147 1 C py 15 1.848726 1 C px
Vector 72 Occ=0.000000D+00 E= 1.158673D+00
MO Center= -3.6D-01, -6.3D-02, -3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.838278 1 C pz 84 1.464739 3 C dxz
26 1.250194 1 C dxz 55 1.009087 2 C dxz
42 -0.901784 2 C pz 90 0.901557 4 H s
100 -0.903936 5 H s 147 -0.777982 9 H pz
117 -0.764858 6 H pz 91 -0.710155 4 H s
Vector 73 Occ=0.000000D+00 E= 1.173497D+00
MO Center= -9.3D-01, 2.4D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.146191 2 C s 72 -5.482196 3 C s
10 -5.071746 1 C s 11 -4.044247 1 C px
35 2.743007 2 C s 56 2.418145 2 C dyy
64 -2.301639 3 C s 14 -2.165637 1 C s
41 -2.060794 2 C py 53 1.772477 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.194998D+00
MO Center= -2.7D-01, 1.2D-01, -3.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.745840 3 C s 10 4.281513 1 C s
39 -3.000652 2 C s 12 -2.797265 1 C py
64 -2.382749 3 C s 82 -2.113659 3 C dxx
45 2.066889 2 C py 120 -1.828095 7 H s
14 1.604052 1 C s 87 -1.506605 3 C dzz
Vector 75 Occ=0.000000D+00 E= 1.242215D+00
MO Center= -2.9D-01, 1.0D-01, -3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.045426 3 C dyz 13 -1.821463 1 C pz
55 -1.502933 2 C dxz 57 1.430360 2 C dyz
26 1.381181 1 C dxz 99 0.986324 5 H s
89 -0.907821 4 H s 117 0.875199 6 H pz
71 0.623346 3 C pz 17 0.572643 1 C pz
Vector 76 Occ=0.000000D+00 E= 1.246795D+00
MO Center= 3.1D-01, 3.4D-02, 3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.078427 3 C s 39 -4.283371 2 C s
64 -4.297802 3 C s 69 -3.261253 3 C px
85 -2.950614 3 C dyy 41 2.804316 2 C py
87 -2.808613 3 C dzz 82 -2.707328 3 C dxx
10 -2.548984 1 C s 29 2.105231 1 C dzz
Vector 77 Occ=0.000000D+00 E= 1.296564D+00
MO Center= 3.3D-01, -1.1D-01, 4.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.222161 3 C s 72 -7.966758 3 C s
10 -7.088148 1 C s 43 6.281202 2 C s
39 -5.097280 2 C s 40 -4.024467 2 C px
11 -3.474046 1 C px 70 3.307107 3 C py
41 2.684349 2 C py 45 -2.354371 2 C py
Vector 78 Occ=0.000000D+00 E= 1.302515D+00
MO Center= -3.3D-01, 7.7D-01, -6.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.695598 1 C s 40 7.066790 2 C px
72 6.205051 3 C s 68 -5.809133 3 C s
43 -4.215119 2 C s 11 1.971990 1 C px
41 -1.966628 2 C py 70 -1.934811 3 C py
44 -1.907739 2 C px 39 -1.833114 2 C s
Vector 79 Occ=0.000000D+00 E= 1.383177D+00
MO Center= -3.0D-02, 3.8D-02, -8.8D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.524519 2 C s 43 -17.992422 2 C s
72 13.996656 3 C s 68 -8.747830 3 C s
41 -4.477024 2 C py 35 -4.069951 2 C s
58 -3.712343 2 C dzz 45 3.434184 2 C py
56 -3.005939 2 C dyy 74 2.982974 3 C py
Vector 80 Occ=0.000000D+00 E= 1.390797D+00
MO Center= -4.8D-01, 4.8D-01, -6.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.462734 1 C pz 57 1.982863 2 C dyz
100 -1.731281 5 H s 90 1.720708 4 H s
84 -1.649014 3 C dxz 99 -1.447047 5 H s
89 1.434169 4 H s 9 1.319336 1 C pz
55 1.022277 2 C dxz 97 1.010635 4 H pz
Vector 81 Occ=0.000000D+00 E= 1.413457D+00
MO Center= -3.9D-01, 1.5D-01, -4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.977807 3 C s 43 -5.050459 2 C s
10 -3.323492 1 C s 44 -2.958693 2 C px
109 -2.860556 6 H s 27 2.742966 1 C dyy
74 2.484521 3 C py 6 2.429305 1 C s
12 -2.221507 1 C py 24 2.177377 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.427635D+00
MO Center= 3.7D-01, 1.1D-01, 4.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.612260 3 C s 72 -4.689518 3 C s
43 4.087144 2 C s 70 3.835868 3 C py
41 3.573748 2 C py 39 -2.428278 2 C s
83 -2.408400 3 C dxy 10 -2.289566 1 C s
129 2.202348 8 H s 40 -1.963483 2 C px
Vector 83 Occ=0.000000D+00 E= 1.440678D+00
MO Center= -8.7D-01, 9.8D-02, -8.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.402775 1 C dyz 89 2.470102 4 H s
99 -2.379609 5 H s 57 -2.244228 2 C dyz
13 1.952944 1 C pz 55 1.527008 2 C dxz
86 -1.380289 3 C dyz 9 1.150143 1 C pz
26 1.118287 1 C dxz 117 1.104816 6 H pz
Vector 84 Occ=0.000000D+00 E= 1.449561D+00
MO Center= -4.7D-01, -2.6D-01, -5.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.995142 1 C s 39 -7.801362 2 C s
72 -5.386269 3 C s 29 -4.866452 1 C dzz
43 4.874582 2 C s 68 4.431365 3 C s
6 -4.382490 1 C s 24 -3.612900 1 C dxx
44 2.400117 2 C px 99 2.358128 5 H s
Vector 85 Occ=0.000000D+00 E= 1.477552D+00
MO Center= 5.3D-01, -4.2D-01, 7.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.268452 3 C s 10 8.763996 1 C s
72 -6.909762 3 C s 39 -6.013277 2 C s
85 -4.607515 3 C dyy 64 -3.936981 3 C s
35 3.527352 2 C s 6 -3.412588 1 C s
27 -3.044044 1 C dyy 82 -2.917131 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.512362D+00
MO Center= 6.7D-01, -1.1D+00, 1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.052022 1 C s 68 7.074844 3 C s
43 -5.498270 2 C s 44 5.255222 2 C px
39 -4.151989 2 C s 130 -3.580641 8 H s
10 2.880419 1 C s 73 -2.632353 3 C px
129 -2.636863 8 H s 121 -2.453871 7 H s
Vector 87 Occ=0.000000D+00 E= 1.521570D+00
MO Center= -3.5D-01, 3.2D-01, -4.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.228194 1 C dxz 55 2.722160 2 C dxz
89 -2.614195 4 H s 99 2.612642 5 H s
13 -1.869964 1 C pz 84 -1.499785 3 C dxz
28 -1.409323 1 C dyz 9 -1.364605 1 C pz
97 -1.269466 4 H pz 86 -1.248415 3 C dyz
Vector 88 Occ=0.000000D+00 E= 1.530554D+00
MO Center= 9.1D-01, 3.1D-01, 9.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.472262 2 C s 39 -9.231575 2 C s
14 -8.614463 1 C s 72 -6.055423 3 C s
45 -5.777797 2 C py 44 -5.375089 2 C px
73 5.398432 3 C px 120 4.807739 7 H s
121 3.408523 7 H s 140 -3.037441 9 H s
Vector 89 Occ=0.000000D+00 E= 1.558622D+00
MO Center= -5.3D-01, -6.2D-02, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.872670 1 C s 43 -8.404769 2 C s
10 8.150308 1 C s 72 4.104981 3 C s
110 -2.861154 6 H s 39 2.765909 2 C s
129 2.547942 8 H s 139 -2.539388 9 H s
24 -2.332678 1 C dxx 68 -2.249589 3 C s
Vector 90 Occ=0.000000D+00 E= 1.598389D+00
MO Center= -9.0D-01, 1.7D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.737769 1 C s 72 -7.902909 3 C s
6 6.129555 1 C s 27 4.134412 1 C dyy
29 3.482079 1 C dzz 10 -3.305704 1 C s
89 -3.201565 4 H s 99 -3.191061 5 H s
45 -2.955110 2 C py 11 -2.918783 1 C px
Vector 91 Occ=0.000000D+00 E= 1.724786D+00
MO Center= -2.5D-01, 5.0D-01, -4.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.251888 2 C s 14 5.165776 1 C s
54 5.186526 2 C dxy 25 4.529082 1 C dxy
39 4.068521 2 C s 10 -3.987927 1 C s
109 -3.513043 6 H s 56 -2.986717 2 C dyy
6 2.923377 1 C s 64 2.828600 3 C s
Vector 92 Occ=0.000000D+00 E= 1.859650D+00
MO Center= 1.8D-01, 4.0D-02, 2.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.662675 7 H s 56 -6.945750 2 C dyy
82 6.441680 3 C dxx 10 -6.354163 1 C s
139 -6.274928 9 H s 54 -5.576947 2 C dxy
72 -3.905097 3 C s 35 -3.761709 2 C s
43 3.744116 2 C s 64 2.628553 3 C s
Vector 93 Occ=0.000000D+00 E= 1.997839D+00
MO Center= 3.9D-01, -2.5D-02, 4.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.642330 1 C s 64 6.640229 3 C s
53 -6.597992 2 C dxx 129 -6.318565 8 H s
6 6.156604 1 C s 10 -5.966437 1 C s
85 5.924294 3 C dyy 43 -5.646965 2 C s
82 5.567776 3 C dxx 35 -4.876114 2 C s
Vector 94 Occ=0.000000D+00 E= 2.570651D+00
MO Center= -9.1D-01, 4.1D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.390131 4 H s 99 -2.388939 5 H s
13 1.533925 1 C pz 17 -1.066697 1 C pz
88 -0.975588 4 H s 98 0.975393 5 H s
91 -0.804785 4 H s 101 0.807913 5 H s
9 0.744683 1 C pz 97 0.668749 4 H pz
Vector 95 Occ=0.000000D+00 E= 2.683954D+00
MO Center= -1.0D+00, -1.7D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.696725 2 C s 109 3.744261 6 H s
68 -3.602208 3 C s 10 -3.011634 1 C s
139 -2.870967 9 H s 12 2.395295 1 C py
82 2.382540 3 C dxx 35 -2.107540 2 C s
41 -2.074949 2 C py 64 2.066468 3 C s
Vector 96 Occ=0.000000D+00 E= 2.740566D+00
MO Center= 5.4D-01, 6.4D-02, 5.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.248552 7 H s 129 -3.349121 8 H s
39 3.143453 2 C s 35 -2.849202 2 C s
56 -2.690504 2 C dyy 68 -2.325768 3 C s
72 2.206307 3 C s 64 2.113130 3 C s
41 -2.058949 2 C py 6 1.936413 1 C s
Vector 97 Occ=0.000000D+00 E= 2.756684D+00
MO Center= 2.9D-01, 1.0D-01, 3.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.518111 5 H s 89 1.395082 4 H s
38 1.109290 2 C pz 67 0.950732 3 C pz
13 0.903934 1 C pz 34 -0.906413 2 C pz
26 -0.795252 1 C dxz 63 -0.771358 3 C pz
42 -0.660151 2 C pz 9 0.647625 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.807990D+00
MO Center= 4.8D-01, -2.6D-01, 6.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.411858 3 C s 139 3.505759 9 H s
14 -3.346785 1 C s 129 3.296121 8 H s
43 -2.764773 2 C s 68 -2.442955 3 C s
45 2.176445 2 C py 89 -2.141108 4 H s
99 -2.121240 5 H s 41 -1.871087 2 C py
Vector 99 Occ=0.000000D+00 E= 2.892583D+00
MO Center= 7.2D-01, -3.3D-01, 9.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.282487 2 C pz 67 -1.257061 3 C pz
63 0.894261 3 C pz 34 -0.858659 2 C pz
86 -0.745689 3 C dyz 84 0.568758 3 C dxz
57 -0.546489 2 C dyz 26 -0.518328 1 C dxz
80 0.401829 3 C dyz 71 0.365292 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.938306D+00
MO Center= 6.4D-01, -4.1D-01, 8.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.948041 9 H s 69 -2.929426 3 C px
6 -2.682880 1 C s 109 2.577002 6 H s
39 -2.397554 2 C s 53 2.111274 2 C dxx
35 1.990759 2 C s 64 -1.904694 3 C s
119 -1.856286 7 H s 40 1.825802 2 C px
Vector 101 Occ=0.000000D+00 E= 3.049316D+00
MO Center= -3.0D-01, 8.3D-02, -2.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.096012 1 C s 43 -4.734504 2 C s
129 3.835078 8 H s 64 -3.757456 3 C s
6 -3.333247 1 C s 99 3.333291 5 H s
89 3.286773 4 H s 85 -3.004252 3 C dyy
109 2.762289 6 H s 82 -2.556907 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.111091D+00
MO Center= -2.4D-01, 2.3D-01, -3.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.788220 4 H s 99 -1.747467 5 H s
13 1.407874 1 C pz 28 0.853432 1 C dyz
78 -0.829334 3 C dxz 51 -0.823600 2 C dyz
9 0.710980 1 C pz 57 0.615712 2 C dyz
22 -0.611181 1 C dyz 26 -0.525422 1 C dxz
Vector 103 Occ=0.000000D+00 E= 3.152621D+00
MO Center= -3.3D-02, -6.4D-02, -1.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.870866 1 C s 99 -1.895255 5 H s
119 -1.702307 7 H s 40 1.386708 2 C px
35 1.345531 2 C s 53 1.350079 2 C dxx
89 -1.207091 4 H s 39 -1.156059 2 C s
12 1.108587 1 C py 70 -1.024952 3 C py
Vector 104 Occ=0.000000D+00 E= 3.153822D+00
MO Center= 4.7D-01, -3.5D-01, 7.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.446624 4 H s 10 1.351435 1 C s
80 1.110052 3 C dyz 26 0.931026 1 C dxz
119 -0.803306 7 H s 49 0.748358 2 C dxz
13 -0.699480 1 C pz 53 0.699570 2 C dxx
35 0.674664 2 C s 40 0.601113 2 C px
Vector 105 Occ=0.000000D+00 E= 3.170101D+00
MO Center= 4.1D-01, -2.4D-01, 5.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.341427 3 C s 68 -2.242152 3 C s
43 2.162535 2 C s 82 1.920348 3 C dxx
139 -1.874024 9 H s 54 1.641761 2 C dxy
72 -1.427575 3 C s 39 -1.357942 2 C s
83 1.255639 3 C dxy 87 1.122467 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.212762D+00
MO Center= -1.3D-02, 1.4D-01, 1.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.253008 1 C s 40 3.340561 2 C px
119 -2.495898 7 H s 41 2.159691 2 C py
109 -1.952831 6 H s 70 -1.660059 3 C py
69 -1.617443 3 C px 14 -1.501634 1 C s
11 1.389319 1 C px 85 -1.212649 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.216556D+00
MO Center= -3.9D-01, 1.3D-01, -6.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.146132 1 C dxz 28 -1.102720 1 C dyz
99 1.047884 5 H s 20 -0.913704 1 C dxz
78 -0.898846 3 C dxz 89 -0.784864 4 H s
57 0.758244 2 C dyz 10 -0.683679 1 C s
22 0.621748 1 C dyz 51 -0.553659 2 C dyz
Vector 108 Occ=0.000000D+00 E= 3.239787D+00
MO Center= -2.6D-01, -6.0D-02, -2.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.565716 3 C s 43 -2.836986 2 C s
41 2.108437 2 C py 25 -1.950596 1 C dxy
72 1.834657 3 C s 14 1.803657 1 C s
69 -1.742648 3 C px 109 1.567164 6 H s
39 -1.483075 2 C s 83 -1.425367 3 C dxy
Vector 109 Occ=0.000000D+00 E= 3.390385D+00
MO Center= 4.2D-01, -2.5D-01, 5.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.104840 1 C s 40 4.972735 2 C px
72 4.704747 3 C s 39 -3.052219 2 C s
43 -2.803946 2 C s 11 2.770310 1 C px
45 2.396870 2 C py 68 -2.222448 3 C s
70 -1.808091 3 C py 119 -1.805637 7 H s
Vector 110 Occ=0.000000D+00 E= 3.411682D+00
MO Center= -1.5D-01, 2.8D-01, -2.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.069188 2 C dyz 9 1.051583 1 C pz
49 -1.033716 2 C dxz 26 -0.980996 1 C dxz
55 0.811055 2 C dxz 28 -0.765628 1 C dyz
51 -0.728305 2 C dyz 22 0.723470 1 C dyz
84 -0.706566 3 C dxz 13 0.586208 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.442768D+00
MO Center= 7.1D-02, 1.2D-01, 6.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.174218 3 C s 68 -4.023711 3 C s
43 -3.796726 2 C s 44 -2.655959 2 C px
89 2.526345 4 H s 99 2.502839 5 H s
41 -2.375035 2 C py 6 -2.334140 1 C s
39 2.175906 2 C s 74 1.984086 3 C py
Vector 112 Occ=0.000000D+00 E= 3.481614D+00
MO Center= 1.2D-01, -2.4D-01, 2.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.046118 9 H s 64 -1.848379 3 C s
65 -1.842578 3 C px 82 -1.780234 3 C dxx
145 -1.630003 9 H px 25 1.542489 1 C dxy
14 -1.366808 1 C s 41 -1.346769 2 C py
39 1.301496 2 C s 72 1.055652 3 C s
Vector 113 Occ=0.000000D+00 E= 3.525423D+00
MO Center= -3.5D-01, 2.3D-01, -4.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.695947 1 C dxz 55 1.527803 2 C dxz
28 1.374442 1 C dyz 13 1.330707 1 C pz
42 -1.086630 2 C pz 20 -1.013592 1 C dxz
22 -0.949100 1 C dyz 84 -0.763427 3 C dxz
49 -0.751654 2 C dxz 78 0.686604 3 C dxz
Vector 114 Occ=0.000000D+00 E= 3.537403D+00
MO Center= -1.4D-01, 1.0D-02, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.432989 8 H s 109 3.411648 6 H s
64 3.208900 3 C s 85 2.345542 3 C dyy
139 -2.097127 9 H s 8 1.964817 1 C py
68 -1.934940 3 C s 82 1.782877 3 C dxx
6 -1.746326 1 C s 12 1.754001 1 C py
Vector 115 Occ=0.000000D+00 E= 3.585483D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.384398 5 H s 9 3.359243 1 C pz
89 3.348356 4 H s 28 2.849406 1 C dyz
13 2.534139 1 C pz 5 -1.312130 1 C pz
26 -1.221276 1 C dxz 97 1.192069 4 H pz
107 0.980164 5 H pz 105 -0.888854 5 H px
Vector 116 Occ=0.000000D+00 E= 3.602569D+00
MO Center= 9.9D-02, -1.7D-02, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.113975 2 C s 43 -2.773330 2 C s
119 -2.360514 7 H s 53 2.177369 2 C dxx
11 -1.969684 1 C px 35 1.877875 2 C s
66 -1.887242 3 C py 14 1.587436 1 C s
109 -1.585178 6 H s 70 -1.504896 3 C py
Vector 117 Occ=0.000000D+00 E= 3.666371D+00
MO Center= -1.4D-01, -8.0D-03, -1.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.844098 2 C s 43 -4.625025 2 C s
64 -4.351598 3 C s 129 4.181303 8 H s
85 -3.586823 3 C dyy 53 3.113130 2 C dxx
139 2.995018 9 H s 82 -2.923002 3 C dxx
14 2.711712 1 C s 109 2.684637 6 H s
Vector 118 Occ=0.000000D+00 E= 3.670351D+00
MO Center= 4.4D-01, -8.2D-02, 5.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.279572 2 C dxz 57 -1.268006 2 C dyz
51 1.099669 2 C dyz 49 -1.083250 2 C dxz
86 -1.067766 3 C dyz 80 0.909831 3 C dyz
71 -0.786590 3 C pz 26 0.741150 1 C dxz
28 0.689617 1 C dyz 42 0.506513 2 C pz
Vector 119 Occ=0.000000D+00 E= 3.745492D+00
MO Center= 1.8D-01, 7.8D-02, 1.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.866174 2 C dxy 83 -3.351889 3 C dxy
72 -2.801864 3 C s 14 2.482175 1 C s
37 2.372328 2 C py 119 -2.276294 7 H s
66 2.161390 3 C py 129 2.011254 8 H s
25 1.844725 1 C dxy 68 1.787730 3 C s
Vector 120 Occ=0.000000D+00 E= 3.799503D+00
MO Center= -1.4D+00, 3.8D-01, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.699126 6 H pz 93 -0.625415 4 H py
103 0.601428 5 H py 117 -0.536935 6 H pz
96 0.465675 4 H py 106 -0.453426 5 H py
57 0.429475 2 C dyz 104 -0.391933 5 H pz
94 -0.357656 4 H pz 51 -0.326309 2 C dyz
Vector 121 Occ=0.000000D+00 E= 3.809994D+00
MO Center= 6.9D-02, -1.7D-01, 1.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.646278 8 H s 139 2.513707 9 H s
14 2.321671 1 C s 44 2.289762 2 C px
6 -2.132343 1 C s 40 -2.138368 2 C px
83 -2.072683 3 C dxy 29 -2.022454 1 C dzz
56 -1.903133 2 C dyy 65 -1.642321 3 C px
Vector 122 Occ=0.000000D+00 E= 3.826171D+00
MO Center= 3.7D-01, -2.7D-01, 5.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.681768 7 H s 139 -4.405657 9 H s
82 4.064269 3 C dxx 54 -3.451484 2 C dxy
56 -3.385261 2 C dyy 65 2.217875 3 C px
35 -1.860158 2 C s 37 -1.858863 2 C py
68 -1.768586 3 C s 64 1.522091 3 C s
Vector 123 Occ=0.000000D+00 E= 3.934260D+00
MO Center= 8.3D-01, 3.1D-03, 9.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.700415 7 H pz 55 0.669631 2 C dxz
144 0.665665 9 H pz 127 -0.565754 7 H pz
134 0.533287 8 H pz 49 -0.500505 2 C dxz
86 -0.481095 3 C dyz 137 -0.470094 8 H pz
147 -0.470635 9 H pz 80 0.383974 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.944758D+00
MO Center= -9.3D-01, 2.0D-01, -1.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.874975 1 C dxz 9 -0.698196 1 C pz
92 -0.676034 4 H px 102 0.617521 5 H px
134 0.588724 8 H pz 20 -0.572624 1 C dxz
99 0.508583 5 H s 89 -0.502605 4 H s
107 -0.490972 5 H pz 95 0.487697 4 H px
Vector 125 Occ=0.000000D+00 E= 3.993716D+00
MO Center= 1.4D+00, -4.8D-01, 1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.943556 3 C dxz 144 -0.925250 9 H pz
78 0.909081 3 C dxz 147 0.826503 9 H pz
55 0.440040 2 C dxz 86 -0.431251 3 C dyz
57 0.394231 2 C dyz 127 -0.380025 7 H pz
124 0.376494 7 H pz 134 0.343710 8 H pz
Vector 126 Occ=0.000000D+00 E= 3.996194D+00
MO Center= 7.8D-01, -5.4D-01, 9.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.797574 2 C s 14 -1.802963 1 C s
10 -1.329303 1 C s 72 -1.293597 3 C s
56 1.105606 2 C dyy 53 -0.960815 2 C dxx
143 -0.876297 9 H py 12 0.854328 1 C py
54 0.817258 2 C dxy 119 -0.779554 7 H s
Vector 127 Occ=0.000000D+00 E= 4.009608D+00
MO Center= -6.9D-01, 3.6D-01, -8.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.176387 3 C s 43 -2.692256 2 C s
45 2.140130 2 C py 68 -1.968821 3 C s
40 1.681009 2 C px 39 1.667797 2 C s
10 1.600530 1 C s 54 -1.571379 2 C dxy
73 -1.304083 3 C px 56 -1.174030 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.017844D+00
MO Center= 3.8D-01, -2.9D-02, 4.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.809295 2 C dyz 124 0.764103 7 H pz
134 -0.733271 8 H pz 127 -0.698543 7 H pz
51 -0.662224 2 C dyz 137 0.617544 8 H pz
86 0.556328 3 C dyz 28 -0.543594 1 C dyz
80 -0.514910 3 C dyz 9 -0.363316 1 C pz
Vector 129 Occ=0.000000D+00 E= 4.055294D+00
MO Center= -4.8D-01, 1.8D-01, -5.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.301541 1 C s 39 -3.082251 2 C s
72 -3.001091 3 C s 68 1.507817 3 C s
129 -1.503062 8 H s 36 -1.304423 2 C px
119 1.285239 7 H s 109 -1.276719 6 H s
44 1.236264 2 C px 7 -1.181682 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114508D+00
MO Center= -1.3D+00, 3.9D-02, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.953738 1 C dyz 114 0.929473 6 H pz
13 0.919797 1 C pz 117 -0.908443 6 H pz
22 0.625124 1 C dyz 9 -0.583603 1 C pz
20 0.561679 1 C dxz 26 -0.535787 1 C dxz
42 -0.416514 2 C pz 93 0.411431 4 H py
Vector 131 Occ=0.000000D+00 E= 4.131396D+00
MO Center= -1.3D+00, 7.6D-01, -1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.404840 2 C s 12 1.195015 1 C py
119 1.106632 7 H s 10 -1.020594 1 C s
72 -1.003020 3 C s 54 -0.947855 2 C dxy
27 0.922319 1 C dyy 41 -0.844002 2 C py
56 -0.724069 2 C dyy 96 -0.708920 4 H py
Vector 132 Occ=0.000000D+00 E= 4.152766D+00
MO Center= -3.5D-01, -1.1D-01, -3.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.518447 2 C s 119 3.394633 7 H s
43 -3.239082 2 C s 10 -2.910233 1 C s
56 -2.892216 2 C dyy 14 2.814100 1 C s
35 -2.481805 2 C s 82 1.994535 3 C dxx
64 1.880127 3 C s 54 -1.826005 2 C dxy
Vector 133 Occ=0.000000D+00 E= 4.202234D+00
MO Center= 5.5D-01, -5.0D-01, 7.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.741946 3 C s 39 -3.399271 2 C s
72 -3.206674 3 C s 43 2.980573 2 C s
64 -1.943377 3 C s 70 1.850266 3 C py
10 -1.716511 1 C s 40 -1.630632 2 C px
35 1.547234 2 C s 56 1.529862 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.271902D+00
MO Center= -3.6D-01, 6.8D-01, -5.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.653488 3 C s 39 -3.169037 2 C s
41 2.376802 2 C py 14 2.007091 1 C s
72 -1.879542 3 C s 53 1.846724 2 C dxx
85 -1.567007 3 C dyy 54 -1.298162 2 C dxy
10 1.218593 1 C s 129 1.181774 8 H s
Vector 135 Occ=0.000000D+00 E= 4.442260D+00
MO Center= 2.2D-03, 5.0D-02, 1.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.677024 1 C s 39 3.170767 2 C s
139 2.766685 9 H s 43 -2.521266 2 C s
68 -2.288826 3 C s 119 -2.185450 7 H s
82 -2.096920 3 C dxx 129 1.811167 8 H s
54 1.337494 2 C dxy 64 -1.320126 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642602D+00
MO Center= 7.3D-01, -3.4D-01, 9.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.379759 1 C s 43 -3.794618 2 C s
129 -2.443246 8 H s 85 2.025562 3 C dyy
53 -2.008614 2 C dxx 44 1.933172 2 C px
35 -1.919600 2 C s 68 1.908504 3 C s
139 -1.872822 9 H s 6 1.715498 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913204D+00
MO Center= 6.1D-02, 3.6D-01, -2.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.243812 1 C s 53 -2.172180 2 C dxx
10 -1.910789 1 C s 139 -1.912101 9 H s
24 1.740797 1 C dxx 7 1.665526 1 C px
36 1.532470 2 C px 82 1.424897 3 C dxx
64 1.411150 3 C s 29 1.378592 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.050393D+00
MO Center= -1.4D+00, 7.1D-01, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.410832 1 C pz 22 1.208059 1 C dyz
20 -0.928494 1 C dxz 99 -0.868553 5 H s
89 0.864093 4 H s 94 0.770949 4 H pz
104 0.668300 5 H pz 90 -0.544103 4 H s
100 0.545177 5 H s 55 0.468524 2 C dxz
Vector 139 Occ=0.000000D+00 E= 5.062957D+00
MO Center= 3.8D-01, -7.5D-01, 6.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.850997 2 C px 14 1.820741 1 C s
73 -1.250044 3 C px 66 1.204659 3 C py
130 -1.127197 8 H s 74 -1.016194 3 C py
140 0.945559 9 H s 77 -0.831743 3 C dxy
129 0.790686 8 H s 133 0.792413 8 H py
Vector 140 Occ=0.000000D+00 E= 5.182114D+00
MO Center= 4.2D-01, -7.6D-02, 5.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.989248 2 C s 54 -2.713652 2 C dxy
37 -2.631199 2 C py 66 -2.377996 3 C py
72 -2.315600 3 C s 119 2.064466 7 H s
83 1.836218 3 C dxy 65 1.555588 3 C px
139 -1.552329 9 H s 39 -1.539009 2 C s
Vector 141 Occ=0.000000D+00 E= 5.224549D+00
MO Center= -4.2D-01, -3.8D-02, -4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.617761 2 C dyy 119 -2.390956 7 H s
54 2.120682 2 C dxy 82 -2.096964 3 C dxx
72 1.691298 3 C s 35 1.613548 2 C s
43 -1.575877 2 C s 8 1.443805 1 C py
45 1.398667 2 C py 64 -1.366204 3 C s
Vector 142 Occ=0.000000D+00 E= 8.651024D+00
MO Center= 7.0D-01, -2.1D-01, 8.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.403173 2 C s 64 -5.377226 3 C s
39 -4.758229 2 C s 35 -4.432519 2 C s
68 -3.482913 3 C s 14 -2.771799 1 C s
72 -2.438300 3 C s 76 2.294006 3 C dxx
79 2.264777 3 C dyy 81 2.270326 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812127D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.158566 1 C s 6 6.662625 1 C s
21 -3.163330 1 C dyy 23 -3.172853 1 C dzz
18 -3.129430 1 C dxx 27 -2.500930 1 C dyy
24 -2.393467 1 C dxx 29 -2.397900 1 C dzz
43 -2.288257 2 C s 14 1.898383 1 C s
Vector 144 Occ=0.000000D+00 E= 8.944370D+00
MO Center= 6.2D-01, -1.6D-01, 7.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.761105 2 C s 68 -5.902767 3 C s
35 4.397702 2 C s 64 -4.262182 3 C s
72 3.784857 3 C s 43 -3.761241 2 C s
50 -2.314280 2 C dyy 52 -2.303763 2 C dzz
47 -2.269990 2 C dxx 10 -2.205395 1 C s
Vector 145 Occ=0.000000D+00 E= 3.465538D+01
MO Center= 6.8D-01, -2.6D-01, 8.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.241837 2 C s 64 -5.101047 3 C s
39 -5.000919 2 C s 68 -4.772608 3 C s
35 -3.394288 2 C s 14 -3.334603 1 C s
60 3.341322 3 C s 31 2.810547 2 C s
72 -2.258267 3 C s 53 2.009739 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532568D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.683740 1 C s 6 5.669719 1 C s
2 -4.378341 1 C s 39 -3.643126 2 C s
27 -2.770880 1 C dyy 23 -2.689108 1 C dzz
21 -2.669284 1 C dyy 18 -2.627607 1 C dxx
24 -2.613850 1 C dxx 29 -2.581762 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.560992D+01
MO Center= 5.9D-01, -1.3D-01, 7.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.799349 2 C s 68 -6.676301 3 C s
43 -5.517734 2 C s 72 4.903701 3 C s
35 4.164544 2 C s 64 -3.651188 3 C s
31 -3.348104 2 C s 60 3.012637 3 C s
53 -2.487382 2 C dxx 58 -2.262300 2 C dzz
center of mass
--------------
x = 0.05101490 y = -0.00359894 z = 0.01070903
moments of inertia (a.u.)
------------------
69.387403929564 59.939315080274 -18.571907904381
59.939315080274 165.004504733523 8.399389276161
-18.571907904381 8.399389276161 218.720559656095
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.166189 -0.076926 -0.076926 -0.012337
1 0 1 0 0.133893 0.065486 0.065486 0.002921
1 0 0 1 -0.022924 -0.070266 -0.070266 0.117608
2 2 0 0 -14.346376 -57.940051 -57.940051 101.533726
2 1 1 0 -0.002370 17.908746 17.908746 -35.819861
2 1 0 1 0.233750 -5.729556 -5.729556 11.692862
2 0 2 0 -13.936669 -28.800718 -28.800718 43.664766
2 0 1 1 -0.088079 2.546991 2.546991 -5.182062
2 0 0 2 -16.449675 -11.692234 -11.692234 6.934793
Task times cpu: 2.4s wall: 2.4s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-189242.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 12 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.25408085805327846
Task times cpu: 1.1s wall: 1.1s
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-b3lyp-189242.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 13 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.27072836998170446
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 251968 33549064
maximum total K-bytes 252 33550
maximum total M-bytes 1 34
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: 89.7s wall: 89.7s
SLURM_JOB_ID: 251757
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
------ ------------ --------- ------- -------- ------------------------------
251757 eric.bylaska bsc120c 1 604 20.133
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME