Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=43045
bylaska@archive.emsl.pnl.gov:chemdb2/51/47/nwchemarrows.out-82106-2017-6-10-18:37:2
argument 1 = /Users/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /Users/bylaska/Projects/Work/RUNARROWS
scratch_dir /Users/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 74109 ########################
#
# NWChemJobId: 593b464f49db982cecf3d956
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri Jun 9 18:07:08 2017
# - adding tag osmiles:C1=CC=C(C=C1)O:osmiles to input deck.
#
# - pubchem_synonyms = ['phenol', 'carbolic acid', 'Hydroxybenzene', '108-95-2', 'Phenic acid', 'Phenylic acid', 'Oxybenzene', 'Benzenol', 'Phenyl hydrate', 'Monophenol', 'Phenyl hydroxide', 'Phenylic alcohol', 'Phenyl alcohol', 'Monohydroxybenzene', 'Pa
#
# - queue_number = 74109
# - mformula = C6H6O1
# - name = C1=CC=C(C=C1)O
# - smiles = Oc1ccccc1
# - csmiles = Oc1ccccc1
# - InChI = InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
# - InChIKey = ISWSIDIOOBJBQZ-UHFFFAOYSA-N
# - pubchem_cid = 996
# - pubchem_smiles = C1=CC=C(C=C1)O
# - pubchem_iupac = phenol
# - pubchem_synonym0 = phenol
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = 6-31G*
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = 6-31G*
# - 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
#
# __
# _/
# _/
#
# O
#
#
#
#
# |
# |
# |
# |
# |
# |
# H __ H
# _/ \_
# __ _/ \__ __
# \_ __/ _ \_ _/
# \__ _/ \_ \__ _/
# \_ _/ \__ \_ _/
# \_/ \_ \__/
# | \__ |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | _ |
# |_ _/ _
# _/ \__ __/ __/ \_
# __/ \__ _/ __/ \_
# _/ \_ __/ __/ \_
# __/ \__ __/ \__
# H \__/ H
# |
# |
# |
# |
# |
# |
# |
# |
#
#
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky "
#vtag= osmiles:C1=CC=C(C=C1)O:osmiles
echo
start dft-pbe0-C6H6O1-74109
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -1.847058 -0.109567 0.051023
C -1.214652 1.127999 0.022905
C 0.173384 1.210814 -0.015492
C 0.935186 0.044752 -0.025735
C 0.310131 -1.199580 0.002184
C -1.075861 -1.269274 0.040347
O 2.304428 0.060695 -0.063024
H -2.925564 -0.170820 0.080928
H -1.799837 2.037523 0.030620
H 0.662763 2.177318 -0.037588
H 0.918578 -2.092629 -0.006598
H -1.556440 -2.237999 0.061860
H 2.617188 0.969905 -0.079965
end
basis "ao basis" cartesian print
C library 6-31G*
H library 6-31G*
O library 6-31G*
end
dft
direct
noio
grid nodisk
mult 1
xc pbe0
iterations 5001
end
driver; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.576000 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-pbe0-C6H6O1-74109.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
25
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe0-C6H6O1-74109.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
26
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 74109 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = WE24397
program = /Users/bylaska/bin/nwchem
date = Sat Jun 10 17:09:04 2017
compiled = Mon_Apr_03_18:40:02_2017
source = /Users/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29180
ga revision = 10752
input = /Users/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-pbe0-C6H6O1-74109.
data base = /Users/bylaska/Projects/Work/RUNARROWS/dft-pbe0-C6H6O1-74109.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /Users/bylaska/Projects/Work/RUNARROWS
0 scratch = /Users/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.84783584 -0.10956144 0.05109386
2 C 6.0000 -1.21542984 1.12800456 0.02297586
3 C 6.0000 0.17260616 1.21081956 -0.01542114
4 C 6.0000 0.93440816 0.04475756 -0.02566414
5 C 6.0000 0.30935316 -1.19957444 0.00225486
6 C 6.0000 -1.07663884 -1.26926844 0.04041786
7 O 8.0000 2.30365016 0.06070056 -0.06295314
8 H 1.0000 -2.92634184 -0.17081444 0.08099886
9 H 1.0000 -1.80061484 2.03752856 0.03069086
10 H 1.0000 0.66198516 2.17732356 -0.03751714
11 H 1.0000 0.91780016 -2.09262344 -0.00652714
12 H 1.0000 -1.55721784 -2.23799344 0.06193086
13 H 1.0000 2.61641016 0.96991056 -0.07989414
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 271.6357136813
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 1.39007
2 Stretch 1 6 1.39276
3 Stretch 1 8 1.08066
4 Stretch 2 3 1.39103
5 Stretch 2 9 1.08154
6 Stretch 3 4 1.39289
7 Stretch 3 10 1.08356
8 Stretch 4 5 1.39278
9 Stretch 4 7 1.36984
10 Stretch 5 6 1.38827
11 Stretch 5 11 1.08066
12 Stretch 6 12 1.08159
13 Stretch 7 13 0.96165
14 Bend 1 2 3 120.49918
15 Bend 1 2 9 120.15828
16 Bend 1 6 5 120.74513
17 Bend 1 6 12 119.97303
18 Bend 2 1 6 119.29127
19 Bend 2 1 8 120.33544
20 Bend 2 3 4 119.74268
21 Bend 2 3 10 120.28695
22 Bend 3 2 9 119.34254
23 Bend 3 4 5 120.15421
24 Bend 3 4 7 122.48904
25 Bend 4 3 10 119.97037
26 Bend 4 5 6 119.56754
27 Bend 4 5 11 119.04334
28 Bend 4 7 13 109.66828
29 Bend 5 4 7 117.35675
30 Bend 5 6 12 119.28185
31 Bend 6 1 8 120.37329
32 Bend 6 5 11 121.38912
33 Torsion 1 2 3 4 -0.00489
34 Torsion 1 2 3 10 179.98414
35 Torsion 1 6 5 4 -0.00106
36 Torsion 1 6 5 11 -179.98970
37 Torsion 2 1 6 5 0.00387
38 Torsion 2 1 6 12 -179.99361
39 Torsion 2 3 4 5 0.00772
40 Torsion 2 3 4 7 -180.00000
41 Torsion 3 2 1 6 -0.00087
42 Torsion 3 2 1 8 179.99399
43 Torsion 3 4 5 6 -0.00476
44 Torsion 3 4 5 11 179.98414
45 Torsion 3 4 7 13 -0.02075
46 Torsion 4 3 2 9 -179.99819
47 Torsion 4 5 6 12 179.99643
48 Torsion 5 4 3 10 -179.98135
49 Torsion 5 4 7 13 179.97174
50 Torsion 5 6 1 8 -179.99099
51 Torsion 6 1 2 9 179.99237
52 Torsion 6 5 4 7 -179.99744
53 Torsion 7 4 3 10 0.01095
54 Torsion 7 4 5 11 -0.00854
55 Torsion 8 1 2 9 -0.01277
56 Torsion 8 1 6 12 0.01154
57 Torsion 9 2 3 10 -0.00915
58 Torsion 11 5 6 12 0.00779
XYZ format geometry
-------------------
13
geometry
C -1.84783584 -0.10956144 0.05109386
C -1.21542984 1.12800456 0.02297586
C 0.17260616 1.21081956 -0.01542114
C 0.93440816 0.04475756 -0.02566414
C 0.30935316 -1.19957444 0.00225486
C -1.07663884 -1.26926844 0.04041786
O 2.30365016 0.06070056 -0.06295314
H -2.92634184 -0.17081444 0.08099886
H -1.80061484 2.03752856 0.03069086
H 0.66198516 2.17732356 -0.03751714
H 0.91780016 -2.09262344 -0.00652714
H -1.55721784 -2.23799344 0.06193086
H 2.61641016 0.96991056 -0.07989414
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.62685 | 1.39007
3 C | 2 C | 2.62867 | 1.39103
4 C | 3 C | 2.63218 | 1.39289
5 C | 4 C | 2.63197 | 1.39278
6 C | 1 C | 2.63193 | 1.39276
6 C | 5 C | 2.62345 | 1.38827
7 O | 4 C | 2.58863 | 1.36984
8 H | 1 C | 2.04215 | 1.08066
9 H | 2 C | 2.04382 | 1.08154
10 H | 3 C | 2.04764 | 1.08356
11 H | 5 C | 2.04215 | 1.08066
12 H | 6 C | 2.04392 | 1.08159
13 H | 7 O | 1.81725 | 0.96165
------------------------------------------------------------------------------
number of included internuclear distances: 13
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 119.29
2 C | 1 C | 8 H | 120.34
6 C | 1 C | 8 H | 120.37
1 C | 2 C | 3 C | 120.50
1 C | 2 C | 9 H | 120.16
3 C | 2 C | 9 H | 119.34
2 C | 3 C | 4 C | 119.74
2 C | 3 C | 10 H | 120.29
4 C | 3 C | 10 H | 119.97
3 C | 4 C | 5 C | 120.15
3 C | 4 C | 7 O | 122.49
5 C | 4 C | 7 O | 117.36
4 C | 5 C | 6 C | 119.57
4 C | 5 C | 11 H | 119.04
6 C | 5 C | 11 H | 121.39
1 C | 6 C | 5 C | 120.75
1 C | 6 C | 12 H | 119.97
5 C | 6 C | 12 H | 119.28
4 C | 7 O | 13 H | 109.67
------------------------------------------------------------------------------
number of included internuclear angles: 19
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.04752490E+03 0.001835
1 S 4.57369510E+02 0.014037
1 S 1.03948690E+02 0.068843
1 S 2.92101550E+01 0.232184
1 S 9.28666300E+00 0.467941
1 S 3.16392700E+00 0.362312
2 S 7.86827240E+00 -0.119332
2 S 1.88128850E+00 -0.160854
2 S 5.44249300E-01 1.143456
3 P 7.86827240E+00 0.068999
3 P 1.88128850E+00 0.316424
3 P 5.44249300E-01 0.744308
4 S 1.68714400E-01 1.000000
5 P 1.68714400E-01 1.000000
6 D 8.00000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48467170E+03 0.001831
1 S 8.25234950E+02 0.013950
1 S 1.88046960E+02 0.068445
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
6 D 8.00000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
O 6-31G* 6 15 3s2p1d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58
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 -1.84783584 -0.10956144 0.05109386
2 C 6.0000 -1.21542984 1.12800456 0.02297586
3 C 6.0000 0.17260616 1.21081956 -0.01542114
4 C 6.0000 0.93440816 0.04475756 -0.02566414
5 C 6.0000 0.30935316 -1.19957444 0.00225486
6 C 6.0000 -1.07663884 -1.26926844 0.04041786
7 O 8.0000 2.30365016 0.06070056 -0.06295314
8 H 1.0000 -2.92634184 -0.17081444 0.08099886
9 H 1.0000 -1.80061484 2.03752856 0.03069086
10 H 1.0000 0.66198516 2.17732356 -0.03751714
11 H 1.0000 0.91780016 -2.09262344 -0.00652714
12 H 1.0000 -1.55721784 -2.23799344 0.06193086
13 H 1.0000 2.61641016 0.96991056 -0.07989414
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 271.6357136813
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
O 6-31G* 6 15 3s2p1d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 117
number of shells: 54
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 613
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: -303.70527236
Non-variational initial energy
------------------------------
Total energy = -308.345629
1-e energy = -948.338927
2-e energy = 368.357584
HOMO = -0.249603
LUMO = 0.009691
Time after variat. SCF: 0.7
Time prior to 1st pass: 0.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244324
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -307.0292224688 -5.79D+02 7.71D-03 7.77D-01 3.5
d= 0,ls=0.0,diis 2 -307.0651219760 -3.59D-02 4.77D-03 4.27D-01 6.3
d= 0,ls=0.0,diis 3 -307.0960527371 -3.09D-02 1.90D-03 1.09D-01 9.3
d= 0,ls=0.0,diis 4 -307.1070360353 -1.10D-02 5.38D-04 4.61D-03 12.4
d= 0,ls=0.0,diis 5 -307.1075785566 -5.43D-04 1.68D-04 5.91D-04 15.4
d= 0,ls=0.0,diis 6 -307.1076533471 -7.48D-05 4.07D-05 2.34D-05 18.4
Resetting Diis
d= 0,ls=0.0,diis 7 -307.1076557401 -2.39D-06 1.34D-05 4.81D-06 21.4
d= 0,ls=0.0,diis 8 -307.1076563044 -5.64D-07 3.99D-06 6.60D-08 24.5
Total DFT energy = -307.107656304444
One electron energy = -953.627342385365
Coulomb energy = 417.912772062301
Exchange-Corr. energy = -43.028799662659
Nuclear repulsion energy = 271.635713681279
Numeric. integr. density = 50.000002361468
Total iterative time = 23.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.925260D+01
MO Center= 2.3D+00, 6.1D-02, -6.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.992993 7 O s 92 0.025177 7 O s
Vector 2 Occ=2.000000D+00 E=-1.029574D+01
MO Center= 9.3D-01, 4.5D-02, -2.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.993391 4 C s 47 0.046170 4 C s
Vector 3 Occ=2.000000D+00 E=-1.023874D+01
MO Center= -1.2D+00, 1.1D+00, 2.3D-02, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.987161 2 C s 31 0.105331 3 C s
17 0.046216 2 C s 1 0.029414 1 C s
Vector 4 Occ=2.000000D+00 E=-1.023666D+01
MO Center= -1.1D+00, -1.3D+00, 4.0D-02, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.991585 6 C s 77 0.046468 6 C s
61 0.043522 5 C s 1 0.036219 1 C s
Vector 5 Occ=2.000000D+00 E=-1.023588D+01
MO Center= 1.6D-01, 1.2D+00, -1.5D-02, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.987610 3 C s 16 -0.105782 2 C s
32 0.046581 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022964D+01
MO Center= 3.1D-01, -1.2D+00, 2.3D-03, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.992227 5 C s 62 0.046778 5 C s
76 -0.043604 6 C s
Vector 7 Occ=2.000000D+00 E=-1.022853D+01
MO Center= -1.8D+00, -1.1D-01, 5.1D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992087 1 C s 2 0.046661 1 C s
76 -0.037320 6 C s 16 -0.030053 2 C s
Vector 8 Occ=2.000000D+00 E=-1.086161D+00
MO Center= 2.1D+00, 2.0D-01, -5.8D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.459350 7 O s 92 0.442122 7 O s
91 -0.201659 7 O s 47 0.150581 4 C s
116 0.123237 13 H s 48 0.112219 4 C px
94 0.086237 7 O py 46 -0.081253 4 C s
93 -0.075269 7 O px 52 -0.055413 4 C px
Vector 9 Occ=2.000000D+00 E=-8.735801D-01
MO Center= -4.5D-01, -8.9D-03, 1.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.181152 2 C s 77 0.177487 6 C s
2 0.176477 1 C s 32 0.173340 3 C s
62 0.169490 5 C s 47 0.150895 4 C s
21 0.124275 2 C s 81 0.120188 6 C s
6 0.109125 1 C s 66 0.103667 5 C s
Vector 10 Occ=2.000000D+00 E=-7.693268D-01
MO Center= -3.5D-01, -1.2D-02, 9.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.233639 5 C s 17 0.220913 2 C s
32 0.208908 3 C s 77 -0.195335 6 C s
66 -0.176976 5 C s 21 0.174505 2 C s
36 0.164947 3 C s 81 -0.149400 6 C s
49 0.136705 4 C py 61 0.121124 5 C s
Vector 11 Occ=2.000000D+00 E=-7.580237D-01
MO Center= -3.6D-01, -1.3D-02, 9.9D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.248644 1 C s 47 -0.235641 4 C s
6 0.192621 1 C s 51 -0.169981 4 C s
32 -0.156163 3 C s 77 0.147359 6 C s
1 -0.128954 1 C s 46 0.116221 4 C s
81 0.116319 6 C s 96 0.112923 7 O s
Vector 12 Occ=2.000000D+00 E=-6.406718D-01
MO Center= 1.5D-01, 7.2D-02, -4.8D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.188764 4 C py 94 0.183960 7 O py
77 0.181973 6 C s 32 0.173529 3 C s
93 0.163749 7 O px 63 -0.161284 5 C px
36 0.153697 3 C s 4 -0.140187 1 C py
81 0.139428 6 C s 18 0.130257 2 C px
Vector 13 Occ=2.000000D+00 E=-6.181449D-01
MO Center= -2.2D-01, -1.7D-03, 6.0D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.185944 5 C s 17 0.181905 2 C s
33 -0.177856 3 C px 78 0.176155 6 C px
93 0.176980 7 O px 47 -0.165241 4 C s
2 -0.160143 1 C s 66 0.147682 5 C s
21 0.138660 2 C s 49 -0.132072 4 C py
Vector 14 Occ=2.000000D+00 E=-5.589140D-01
MO Center= 3.4D-01, 7.0D-02, -1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.245329 4 C px 93 -0.240452 7 O px
94 -0.194622 7 O py 34 0.190680 3 C py
19 0.165490 2 C py 79 -0.150237 6 C py
116 -0.142137 13 H s 64 -0.140516 5 C py
114 0.129669 12 H s 97 -0.123939 7 O px
Vector 15 Occ=2.000000D+00 E=-5.112793D-01
MO Center= -4.6D-01, -3.1D-02, 1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.248808 1 C px 33 -0.201837 3 C px
94 -0.176420 7 O py 106 -0.173110 8 H s
18 0.172134 2 C px 66 -0.164730 5 C s
96 0.144814 7 O s 112 -0.140695 11 H s
64 0.123037 5 C py 62 -0.113618 5 C s
Vector 16 Occ=2.000000D+00 E=-4.768683D-01
MO Center= -4.7D-02, 1.9D-01, -3.9D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -0.213665 4 C py 18 0.209714 2 C px
93 0.191005 7 O px 4 -0.188375 1 C py
63 0.185103 5 C px 34 0.174230 3 C py
79 0.149769 6 C py 94 -0.145393 7 O py
78 -0.143903 6 C px 97 0.124111 7 O px
Vector 17 Occ=2.000000D+00 E=-4.487803D-01
MO Center= -5.5D-01, -7.9D-02, 1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.248329 2 C py 64 0.213602 5 C py
48 -0.181418 4 C px 3 -0.173870 1 C px
78 -0.173540 6 C px 51 0.158951 4 C s
79 -0.150111 6 C py 108 0.142873 9 H s
114 0.142043 12 H s 93 0.139198 7 O px
Vector 18 Occ=2.000000D+00 E=-4.334198D-01
MO Center= -3.8D-01, -4.8D-02, 1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.222816 3 C py 64 0.219444 5 C py
79 0.218147 6 C py 19 0.193621 2 C py
18 -0.170711 2 C px 63 -0.161067 5 C px
112 -0.151030 11 H s 108 0.142056 9 H s
110 0.139153 10 H s 33 0.137255 3 C px
Vector 19 Occ=2.000000D+00 E=-4.189408D-01
MO Center= 1.2D+00, 5.0D-02, -3.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.403955 7 O pz 50 0.305274 4 C pz
99 0.277414 7 O pz 35 0.163790 3 C pz
54 0.163257 4 C pz 65 0.159257 5 C pz
20 0.104041 2 C pz 80 0.101285 6 C pz
39 0.096482 3 C pz 69 0.085590 5 C pz
Vector 20 Occ=2.000000D+00 E=-3.987784D-01
MO Center= 7.7D-01, -3.0D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.358993 7 O py 96 -0.227245 7 O s
98 0.225432 7 O py 63 0.216808 5 C px
78 -0.201520 6 C px 93 -0.199538 7 O px
4 -0.172033 1 C py 36 -0.172099 3 C s
3 0.166735 1 C px 97 -0.154115 7 O px
Vector 21 Occ=2.000000D+00 E=-3.686249D-01
MO Center= -8.2D-01, -7.1D-03, 2.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.262259 1 C px 18 -0.250331 2 C px
33 0.239155 3 C px 78 -0.215265 6 C px
63 0.206384 5 C px 106 -0.195107 8 H s
107 -0.193425 8 H s 93 0.185259 7 O px
97 0.131897 7 O px 111 0.127705 10 H s
Vector 22 Occ=2.000000D+00 E=-3.469877D-01
MO Center= -6.1D-02, -2.7D-02, 2.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.272528 4 C py 4 -0.222208 1 C py
64 -0.216943 5 C py 79 0.217283 6 C py
34 -0.206946 3 C py 19 0.204485 2 C py
94 -0.187309 7 O py 109 0.162244 9 H s
113 0.162542 11 H s 108 0.153370 9 H s
Vector 23 Occ=2.000000D+00 E=-3.454841D-01
MO Center= -3.7D-02, 1.7D-03, 8.2D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.369508 7 O pz 99 0.278495 7 O pz
5 -0.256723 1 C pz 20 -0.231399 2 C pz
80 -0.223192 6 C pz 9 -0.156443 1 C pz
24 -0.148086 2 C pz 84 -0.141801 6 C pz
35 -0.137691 3 C pz 65 -0.127027 5 C pz
Vector 24 Occ=2.000000D+00 E=-2.604220D-01
MO Center= -4.3D-01, -4.7D-02, 1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301063 3 C pz 80 -0.298088 6 C pz
65 -0.288502 5 C pz 20 0.278233 2 C pz
39 0.226655 3 C pz 84 -0.214711 6 C pz
69 -0.210581 5 C pz 24 0.199036 2 C pz
59 0.036948 4 C dyz 14 0.032833 1 C dyz
Vector 25 Occ=2.000000D+00 E=-2.296991D-01
MO Center= 7.1D-02, -8.7D-03, -1.8D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.318506 7 O pz 5 0.309646 1 C pz
50 -0.278627 4 C pz 99 0.266994 7 O pz
9 0.240915 1 C pz 65 -0.219908 5 C pz
35 -0.201990 3 C pz 69 -0.176081 5 C pz
54 -0.169713 4 C pz 39 -0.168550 3 C pz
Vector 26 Occ=0.000000D+00 E= 6.959189D-03
MO Center= -4.7D-01, -3.0D-02, 1.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.439821 2 C pz 39 -0.429415 3 C pz
69 0.425711 5 C pz 84 -0.424101 6 C pz
20 0.318037 2 C pz 80 -0.311645 6 C pz
65 0.308459 5 C pz 35 -0.302707 3 C pz
59 -0.057847 4 C dyz 14 0.053727 1 C dyz
Vector 27 Occ=0.000000D+00 E= 2.337613D-02
MO Center= -4.1D-01, -3.5D-02, 1.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.511629 1 C pz 54 0.467496 4 C pz
50 0.402378 4 C pz 5 0.354844 1 C pz
84 -0.280108 6 C pz 24 -0.273162 2 C pz
39 -0.206161 3 C pz 80 -0.201740 6 C pz
99 -0.199794 7 O pz 69 -0.198650 5 C pz
Vector 28 Occ=0.000000D+00 E= 8.625003D-02
MO Center= 2.3D+00, 1.2D+00, -7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.341030 13 H s 96 -1.030054 7 O s
111 0.675777 10 H s 38 -0.650770 3 C py
98 -0.460907 7 O py 51 -0.361748 4 C s
52 0.338061 4 C px 94 -0.275748 7 O py
107 0.188780 8 H s 53 -0.173759 4 C py
Vector 29 Occ=0.000000D+00 E= 1.052268D-01
MO Center= -7.9D-01, 1.4D-01, 2.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -0.857871 9 H s 111 -0.819467 10 H s
21 0.799465 2 C s 115 -0.781876 12 H s
107 -0.767694 8 H s 81 0.734073 6 C s
113 -0.691719 11 H s 6 0.491949 1 C s
36 0.462206 3 C s 7 -0.349917 1 C px
Vector 30 Occ=0.000000D+00 E= 1.594431D-01
MO Center= -5.8D-01, -1.7D-02, 1.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -1.178089 12 H s 111 1.141603 10 H s
36 -0.949858 3 C s 81 0.889160 6 C s
109 0.881868 9 H s 21 -0.810253 2 C s
113 -0.783099 11 H s 107 -0.565999 8 H s
66 0.537055 5 C s 83 -0.506132 6 C py
Vector 31 Occ=0.000000D+00 E= 1.711463D-01
MO Center= -8.9D-01, -6.7D-02, 2.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.379632 1 C s 113 1.284797 11 H s
107 -1.207162 8 H s 109 -0.983673 9 H s
111 0.906859 10 H s 23 0.687368 2 C py
66 -0.686065 5 C s 67 -0.604945 5 C px
38 -0.572328 3 C py 68 0.575135 5 C py
Vector 32 Occ=0.000000D+00 E= 1.828633D-01
MO Center= -3.5D-01, -4.7D-02, 1.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.567021 5 C pz 39 0.558038 3 C pz
54 -0.559513 4 C pz 84 -0.548469 6 C pz
9 0.539387 1 C pz 24 -0.541204 2 C pz
50 -0.368241 4 C pz 65 0.288814 5 C pz
35 0.280710 3 C pz 80 -0.276444 6 C pz
Vector 33 Occ=0.000000D+00 E= 2.049197D-01
MO Center= -4.5D-01, -1.5D+00, 2.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -1.576204 12 H s 113 1.553517 11 H s
81 1.273065 6 C s 21 -1.266685 2 C s
36 1.210563 3 C s 68 1.144421 5 C py
83 -0.972337 6 C py 66 -0.770445 5 C s
111 -0.621213 10 H s 51 -0.521235 4 C s
Vector 34 Occ=0.000000D+00 E= 2.056492D-01
MO Center= -1.8D+00, 7.8D-01, 4.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.620466 9 H s 107 1.590261 8 H s
7 1.236631 1 C px 66 1.230995 5 C s
51 -1.167192 4 C s 111 1.069916 10 H s
38 -1.051888 3 C py 23 0.950182 2 C py
115 -0.924465 12 H s 22 -0.886829 2 C px
Vector 35 Occ=0.000000D+00 E= 2.553916D-01
MO Center= 4.4D-01, 3.5D-01, -1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.723596 1 C s 51 1.727233 4 C s
36 -1.173027 3 C s 7 0.960001 1 C px
23 0.867389 2 C py 21 -0.859790 2 C s
83 -0.821870 6 C py 52 0.811405 4 C px
96 -0.735334 7 O s 81 -0.714326 6 C s
Vector 36 Occ=0.000000D+00 E= 3.112764D-01
MO Center= 3.1D-01, -1.6D-01, -7.1D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.477907 4 C s 68 -1.724630 5 C py
52 -1.688696 4 C px 66 -1.449832 5 C s
7 1.083784 1 C px 38 0.994382 3 C py
81 -0.953975 6 C s 107 0.892261 8 H s
21 -0.869064 2 C s 53 -0.871246 4 C py
Vector 37 Occ=0.000000D+00 E= 3.162821D-01
MO Center= -1.1D+00, -6.6D-02, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.450991 2 C s 81 -2.355523 6 C s
8 -1.724780 1 C py 37 1.514962 3 C px
67 -1.438653 5 C px 83 -1.121795 6 C py
23 -0.969963 2 C py 113 0.824683 11 H s
53 -0.795878 4 C py 111 -0.717591 10 H s
Vector 38 Occ=0.000000D+00 E= 3.552154D-01
MO Center= -5.5D-01, -2.7D-01, 1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.237801 1 C s 51 -2.003287 4 C s
82 2.002727 6 C px 66 -1.960583 5 C s
67 1.609217 5 C px 37 1.514781 3 C px
23 1.040947 2 C py 96 1.001917 7 O s
22 0.927588 2 C px 52 -0.873380 4 C px
Vector 39 Occ=0.000000D+00 E= 3.661385D-01
MO Center= -1.4D-01, 2.9D-01, 1.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.739286 3 C s 66 -1.908743 5 C s
22 -1.714660 2 C px 53 -1.653978 4 C py
38 -1.190572 3 C py 52 1.048286 4 C px
8 -1.037131 1 C py 6 -0.937038 1 C s
82 0.928675 6 C px 68 -0.686631 5 C py
Vector 40 Occ=0.000000D+00 E= 4.958458D-01
MO Center= -3.7D-01, -1.9D-02, 1.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.228003 3 C px 8 2.067503 1 C py
67 -1.488418 5 C px 53 -1.459261 4 C py
68 -1.450272 5 C py 22 1.314535 2 C px
83 0.935469 6 C py 82 -0.903512 6 C px
66 -0.707388 5 C s 21 0.663963 2 C s
Vector 41 Occ=0.000000D+00 E= 5.316941D-01
MO Center= 2.0D-01, -1.4D-01, -4.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.885216 3 C s 66 3.809526 5 C s
52 3.650775 4 C px 81 -3.614614 6 C s
21 -3.563040 2 C s 6 3.353319 1 C s
51 -2.547366 4 C s 7 2.488800 1 C px
38 -2.452143 3 C py 83 -2.315239 6 C py
Vector 42 Occ=0.000000D+00 E= 5.442753D-01
MO Center= -4.1D-01, 3.4D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.471989 3 C pz 65 0.422069 5 C pz
20 0.419953 2 C pz 5 0.411640 1 C pz
50 0.406729 4 C pz 80 0.405331 6 C pz
54 -0.341791 4 C pz 39 -0.330384 3 C pz
24 -0.306230 2 C pz 84 -0.299780 6 C pz
Vector 43 Occ=0.000000D+00 E= 5.591260D-01
MO Center= -3.2D-01, -2.0D-02, 8.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.467955 4 C s 81 1.088717 6 C s
21 1.075860 2 C s 23 -0.756870 2 C py
83 0.604946 6 C py 6 -0.536291 1 C s
52 -0.515977 4 C px 82 0.479517 6 C px
32 -0.469329 3 C s 7 -0.465161 1 C px
Vector 44 Occ=0.000000D+00 E= 5.881607D-01
MO Center= -4.0D-01, 1.7D-01, 9.5D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.808377 6 C px 53 2.518522 4 C py
67 2.506770 5 C px 8 -2.351191 1 C py
22 -2.127008 2 C px 23 -2.044934 2 C py
37 -1.971329 3 C px 38 1.630474 3 C py
68 1.061030 5 C py 83 -0.941728 6 C py
Vector 45 Occ=0.000000D+00 E= 6.158453D-01
MO Center= -6.6D-01, 8.5D-02, 1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.086889 4 C s 21 1.079212 2 C s
81 1.071562 6 C s 38 1.025578 3 C py
82 0.920353 6 C px 7 -0.675820 1 C px
36 -0.608455 3 C s 68 -0.577850 5 C py
66 -0.560198 5 C s 23 -0.466003 2 C py
Vector 46 Occ=0.000000D+00 E= 6.198627D-01
MO Center= -4.2D-01, -4.2D-02, 1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.650012 3 C pz 35 0.622454 3 C pz
80 -0.589040 6 C pz 84 0.578611 6 C pz
65 -0.414574 5 C pz 69 0.407781 5 C pz
20 0.353801 2 C pz 24 -0.336989 2 C pz
5 -0.215586 1 C pz 9 0.205755 1 C pz
Vector 47 Occ=0.000000D+00 E= 6.255448D-01
MO Center= -5.6D-01, 5.1D-03, 1.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.583180 1 C pz 9 -0.570820 1 C pz
24 -0.523047 2 C pz 69 0.497648 5 C pz
20 0.495138 2 C pz 65 -0.484555 5 C pz
50 -0.459244 4 C pz 54 0.445312 4 C pz
39 0.228632 3 C pz 35 -0.187514 3 C pz
Vector 48 Occ=0.000000D+00 E= 6.334029D-01
MO Center= -1.7D+00, 9.6D-02, 4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.697747 2 C s 81 0.630381 6 C s
82 -0.468496 6 C px 106 -0.462902 8 H s
2 -0.441220 1 C s 78 0.425815 6 C px
18 0.416079 2 C px 17 -0.393125 2 C s
23 -0.347815 2 C py 83 0.329038 6 C py
Vector 49 Occ=0.000000D+00 E= 6.381928D-01
MO Center= 3.1D-01, -1.4D-02, -8.7D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.640686 1 C s 51 -1.387402 4 C s
7 1.356425 1 C px 21 -1.343350 2 C s
22 -1.243034 2 C px 81 -1.219509 6 C s
83 -1.208649 6 C py 36 0.953971 3 C s
66 0.910003 5 C s 37 -0.808537 3 C px
Vector 50 Occ=0.000000D+00 E= 6.396195D-01
MO Center= -8.0D-01, -4.0D-01, 2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.972498 6 C s 8 -0.776091 1 C py
36 -0.653153 3 C s 37 0.637768 3 C px
7 -0.617645 1 C px 21 0.612017 2 C s
6 -0.605339 1 C s 51 0.605392 4 C s
23 -0.565104 2 C py 4 0.557737 1 C py
Vector 51 Occ=0.000000D+00 E= 6.613245D-01
MO Center= 4.2D-01, 6.7D-02, -1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.066475 4 C py 8 -1.553097 1 C py
82 1.067068 6 C px 67 0.951815 5 C px
22 -0.803295 2 C px 23 -0.748786 2 C py
37 -0.680399 3 C px 38 0.650106 3 C py
21 0.611601 2 C s 68 0.470683 5 C py
Vector 52 Occ=0.000000D+00 E= 6.872355D-01
MO Center= -5.0D-01, -6.3D-02, 1.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.976364 2 C pz 69 0.931581 5 C pz
84 -0.833792 6 C pz 39 -0.816564 3 C pz
20 -0.594198 2 C pz 65 -0.575556 5 C pz
80 0.520309 6 C pz 35 0.483013 3 C pz
9 -0.165815 1 C pz 5 0.105082 1 C pz
Vector 53 Occ=0.000000D+00 E= 6.980381D-01
MO Center= -6.1D-01, -8.9D-02, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.111178 1 C pz 54 0.991715 4 C pz
84 -0.756387 6 C pz 5 -0.645370 1 C pz
50 -0.577238 4 C pz 24 -0.544495 2 C pz
39 -0.486245 3 C pz 80 0.450336 6 C pz
20 0.320725 2 C pz 69 -0.284579 5 C pz
Vector 54 Occ=0.000000D+00 E= 7.792355D-01
MO Center= 1.9D+00, 1.6D-01, -5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.353145 4 C px 67 -2.253563 5 C px
21 -1.848022 2 C s 81 -1.720991 6 C s
37 -1.654369 3 C px 36 1.474715 3 C s
96 -1.302240 7 O s 82 -1.232788 6 C px
38 -1.186020 3 C py 97 1.074484 7 O px
Vector 55 Occ=0.000000D+00 E= 7.814059D-01
MO Center= -2.3D-01, -3.6D-02, 3.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.447172 4 C pz 69 -1.265821 5 C pz
39 -1.249100 3 C pz 84 1.110048 6 C pz
9 -1.101928 1 C pz 24 1.098254 2 C pz
50 -0.547500 4 C pz 65 0.453828 5 C pz
35 0.441238 3 C pz 5 0.409929 1 C pz
Vector 56 Occ=0.000000D+00 E= 8.643383D-01
MO Center= -3.3D-01, 5.8D-01, 3.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.284672 3 C py 23 -1.914533 2 C py
111 -1.858043 10 H s 83 -1.584611 6 C py
109 1.558587 9 H s 22 1.443648 2 C px
37 1.416535 3 C px 67 -1.354168 5 C px
115 -1.251238 12 H s 68 1.219202 5 C py
Vector 57 Occ=0.000000D+00 E= 8.668461D-01
MO Center= -8.8D-01, -2.7D-01, 2.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.833604 1 C px 83 -3.236567 6 C py
81 -2.892979 6 C s 21 -2.745537 2 C s
6 2.620342 1 C s 66 2.485622 5 C s
23 2.458090 2 C py 68 2.081760 5 C py
36 2.046198 3 C s 22 -1.954483 2 C px
Vector 58 Occ=0.000000D+00 E= 8.777027D-01
MO Center= -1.1D+00, 2.8D-01, 2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.948312 1 C px 107 1.704856 8 H s
23 1.406208 2 C py 111 -1.344120 10 H s
67 1.295297 5 C px 52 -1.196718 4 C px
37 1.188559 3 C px 68 -1.060307 5 C py
38 1.029899 3 C py 113 -0.987917 11 H s
Vector 59 Occ=0.000000D+00 E= 8.912156D-01
MO Center= -3.9D-01, -3.6D-01, 1.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.601927 11 H s 67 1.477473 5 C px
109 1.156397 9 H s 83 -1.135433 6 C py
68 -1.102186 5 C py 36 -1.026954 3 C s
23 -0.962818 2 C py 115 -0.963244 12 H s
8 -0.729166 1 C py 81 0.720795 6 C s
Vector 60 Occ=0.000000D+00 E= 9.223706D-01
MO Center= 8.9D-01, 1.8D-01, -2.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953224 4 C s 6 -2.319986 1 C s
37 -2.000715 3 C px 68 -1.662325 5 C py
23 -1.623785 2 C py 21 -1.461476 2 C s
83 1.435090 6 C py 22 -1.308196 2 C px
67 -1.232464 5 C px 81 -1.238608 6 C s
Vector 61 Occ=0.000000D+00 E= 9.532561D-01
MO Center= -1.1D+00, -2.4D-01, 3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.309498 6 C s 21 1.272429 2 C s
51 1.255530 4 C s 68 -1.157800 5 C py
107 -1.050057 8 H s 113 -1.054202 11 H s
115 -1.040995 12 H s 52 -0.962136 4 C px
109 -0.959552 9 H s 38 0.914886 3 C py
Vector 62 Occ=0.000000D+00 E= 9.581843D-01
MO Center= 2.0D-01, -5.5D-01, -4.2D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -3.300610 6 C px 8 3.039756 1 C py
67 -1.942489 5 C px 53 -1.884466 4 C py
6 -1.713009 1 C s 68 -1.583585 5 C py
83 1.584089 6 C py 66 1.503992 5 C s
51 1.445908 4 C s 22 1.428895 2 C px
Vector 63 Occ=0.000000D+00 E= 9.788966D-01
MO Center= -8.4D-01, 1.9D-01, 2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.401369 1 C py 81 3.153494 6 C s
21 -2.859843 2 C s 36 -2.777101 3 C s
22 2.453143 2 C px 53 1.768086 4 C py
66 1.637998 5 C s 6 1.548895 1 C s
23 1.358499 2 C py 82 -1.131197 6 C px
Vector 64 Occ=0.000000D+00 E= 9.804976D-01
MO Center= 2.2D+00, 6.5D-02, -6.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.241713 7 O pz 54 -0.915064 4 C pz
95 -0.914556 7 O pz 39 0.299170 3 C pz
50 0.271844 4 C pz 69 0.273032 5 C pz
44 0.106109 3 C dyz 9 0.094128 1 C pz
74 -0.094065 5 C dyz 102 0.064516 7 O dxz
Vector 65 Occ=0.000000D+00 E= 1.012842D+00
MO Center= -8.7D-03, 3.8D-01, -3.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.411706 4 C py 37 -3.898723 3 C px
22 -3.336169 2 C px 67 3.282330 5 C px
38 3.059402 3 C py 68 2.740292 5 C py
82 2.291702 6 C px 8 -2.166435 1 C py
81 2.169879 6 C s 21 -2.008004 2 C s
Vector 66 Occ=0.000000D+00 E= 1.059730D+00
MO Center= 5.9D-01, 4.9D-02, -1.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.926177 1 C s 36 -2.197398 3 C s
51 2.150357 4 C s 81 -1.996949 6 C s
82 1.891030 6 C px 8 -1.494752 1 C py
37 -1.369179 3 C px 53 1.088717 4 C py
66 -1.056058 5 C s 96 -1.004836 7 O s
Vector 67 Occ=0.000000D+00 E= 1.117859D+00
MO Center= -5.0D-01, -1.1D-01, 1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.880110 1 C s 66 -2.962486 5 C s
82 1.532007 6 C px 51 1.508797 4 C s
23 1.357601 2 C py 52 -1.301564 4 C px
36 -1.283050 3 C s 22 1.165634 2 C px
83 -1.152634 6 C py 7 -1.123942 1 C px
Vector 68 Occ=0.000000D+00 E= 1.134062D+00
MO Center= -3.5D-01, 1.7D-01, 7.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.747945 2 C s 66 2.847750 5 C s
81 -2.522192 6 C s 36 -2.288554 3 C s
8 -1.788398 1 C py 53 1.132938 4 C py
68 1.126924 5 C py 51 -1.099548 4 C s
62 -1.037781 5 C s 37 0.899155 3 C px
Vector 69 Occ=0.000000D+00 E= 1.197041D+00
MO Center= -5.3D-01, 6.4D-02, 1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.940621 5 C py 38 1.906535 3 C py
83 1.746429 6 C py 81 -1.707062 6 C s
51 1.673276 4 C s 53 -1.211313 4 C py
36 1.151779 3 C s 21 -1.109639 2 C s
52 -0.961605 4 C px 23 -0.935094 2 C py
Vector 70 Occ=0.000000D+00 E= 1.223793D+00
MO Center= 3.5D-01, -3.6D-01, -5.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.185358 4 C py 66 4.722352 5 C s
36 -4.104246 3 C s 67 2.759308 5 C px
37 -2.396831 3 C px 23 -1.285511 2 C py
113 -0.878736 11 H s 38 0.799945 3 C py
52 -0.798342 4 C px 77 0.766274 6 C s
Vector 71 Occ=0.000000D+00 E= 1.254754D+00
MO Center= -3.2D-01, -1.6D-02, 8.8D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.651331 4 C dyz 14 0.539608 1 C dyz
42 0.522338 3 C dxz 87 0.494820 6 C dxz
72 -0.476083 5 C dxz 27 -0.473017 2 C dxz
74 -0.334771 5 C dyz 29 -0.294239 2 C dyz
44 -0.286340 3 C dyz 89 -0.243411 6 C dyz
Vector 72 Occ=0.000000D+00 E= 1.295130D+00
MO Center= 1.6D+00, -1.3D-01, -4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.575953 4 C py 66 2.149676 5 C s
36 -1.760688 3 C s 98 -1.703978 7 O py
37 -1.327019 3 C px 7 -0.987384 1 C px
97 -0.990301 7 O px 52 -0.978625 4 C px
81 -0.876298 6 C s 96 0.653741 7 O s
Vector 73 Occ=0.000000D+00 E= 1.361928D+00
MO Center= 8.8D-01, 3.9D-02, -2.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.925660 4 C dxz 102 -0.711519 7 O dxz
44 0.538025 3 C dyz 74 -0.502747 5 C dyz
89 -0.316186 6 C dyz 12 -0.305894 1 C dxz
29 0.278467 2 C dyz 99 -0.253834 7 O pz
54 0.232469 4 C pz 27 -0.151087 2 C dxz
Vector 74 Occ=0.000000D+00 E= 1.395912D+00
MO Center= -3.4D-01, 3.4D-02, 9.1D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.248909 4 C s 36 -3.437261 3 C s
7 3.368598 1 C px 52 -2.979731 4 C px
38 2.023532 3 C py 53 1.807419 4 C py
68 -1.677216 5 C py 6 1.615271 1 C s
67 1.372830 5 C px 66 -1.213914 5 C s
Vector 75 Occ=0.000000D+00 E= 1.450968D+00
MO Center= -5.1D-01, -8.1D-03, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.594802 2 C dxz 12 0.590948 1 C dxz
87 0.576596 6 C dxz 29 -0.515640 2 C dyz
42 -0.515251 3 C dxz 72 -0.509149 5 C dxz
89 0.483217 6 C dyz 57 0.421146 4 C dxz
102 -0.412607 7 O dxz 20 -0.105596 2 C pz
Vector 76 Occ=0.000000D+00 E= 1.469049D+00
MO Center= -4.3D-01, -7.8D-02, 1.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.713193 3 C s 38 -3.489504 3 C py
66 -3.290663 5 C s 83 3.219303 6 C py
81 3.020741 6 C s 23 2.880349 2 C py
68 -2.831278 5 C py 21 -2.605460 2 C s
22 -1.680279 2 C px 67 1.680793 5 C px
Vector 77 Occ=0.000000D+00 E= 1.476793D+00
MO Center= -2.6D-01, -2.1D-02, 1.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.791180 4 C dyz 14 0.743062 1 C dyz
74 0.583433 5 C dyz 44 0.545288 3 C dyz
29 -0.415139 2 C dyz 89 -0.396220 6 C dyz
27 -0.319383 2 C dxz 104 -0.317907 7 O dyz
87 0.243397 6 C dxz 84 0.109822 6 C pz
Vector 78 Occ=0.000000D+00 E= 1.501049D+00
MO Center= -1.0D+00, -8.4D-02, 2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.957022 1 C dxz 42 0.565133 3 C dxz
72 0.539868 5 C dxz 89 0.492520 6 C dyz
87 -0.477752 6 C dxz 29 -0.461723 2 C dyz
27 -0.428210 2 C dxz 57 0.180166 4 C dxz
5 -0.173250 1 C pz 54 -0.161436 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.520534D+00
MO Center= -6.3D-01, -1.0D-01, 1.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.743084 6 C dyz 29 0.698986 2 C dyz
72 -0.554631 5 C dxz 44 0.531950 3 C dyz
74 0.488013 5 C dyz 27 -0.444748 2 C dxz
42 0.437767 3 C dxz 87 0.425270 6 C dxz
14 -0.341380 1 C dyz 80 -0.136020 6 C pz
Vector 80 Occ=0.000000D+00 E= 1.692558D+00
MO Center= 3.4D-01, 7.9D-02, -9.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 4.348143 7 O s 6 3.306136 1 C s
52 -2.777306 4 C px 51 -2.255000 4 C s
7 2.218533 1 C px 23 2.026521 2 C py
36 1.943433 3 C s 83 -1.679694 6 C py
21 -1.660251 2 C s 81 -1.663925 6 C s
Vector 81 Occ=0.000000D+00 E= 1.742434D+00
MO Center= 2.1D+00, 5.2D-02, -5.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.655050 7 O dyz 44 0.351902 3 C dyz
74 0.271072 5 C dyz 14 0.154511 1 C dyz
42 -0.143885 3 C dxz 39 -0.105465 3 C pz
72 0.102282 5 C dxz 69 0.081656 5 C pz
99 -0.064476 7 O pz 65 -0.051883 5 C pz
Vector 82 Occ=0.000000D+00 E= 1.787132D+00
MO Center= 8.6D-02, 1.8D-01, -3.9D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.022363 3 C s 51 -2.699002 4 C s
6 2.546608 1 C s 21 -2.489193 2 C s
81 -2.461246 6 C s 53 -2.003207 4 C py
7 1.851740 1 C px 23 1.838322 2 C py
38 -1.165747 3 C py 83 -1.109075 6 C py
Vector 83 Occ=0.000000D+00 E= 1.809976D+00
MO Center= -6.9D-02, -1.5D-01, 3.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -4.258001 4 C s 6 4.109660 1 C s
66 4.043083 5 C s 81 -4.059265 6 C s
21 -3.775577 2 C s 7 2.854245 1 C px
83 -2.730967 6 C py 36 2.275360 3 C s
23 1.958064 2 C py 68 1.723418 5 C py
Vector 84 Occ=0.000000D+00 E= 1.865391D+00
MO Center= 4.5D-01, 3.0D-03, -1.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.535437 4 C px 96 -2.405694 7 O s
36 1.471524 3 C s 66 1.106257 5 C s
21 -1.064534 2 C s 81 -0.995217 6 C s
67 -0.874881 5 C px 37 -0.747023 3 C px
38 -0.676557 3 C py 97 0.645712 7 O px
Vector 85 Occ=0.000000D+00 E= 1.920139D+00
MO Center= -3.5D-01, -1.8D-02, 9.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -8.525735 3 C s 21 8.405024 2 C s
81 8.416462 6 C s 66 -7.837736 5 C s
6 -7.301103 1 C s 51 6.617539 4 C s
52 -6.127238 4 C px 7 -5.122263 1 C px
38 4.671050 3 C py 68 -3.964006 5 C py
Vector 86 Occ=0.000000D+00 E= 1.945676D+00
MO Center= 5.4D-01, -8.4D-03, -1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.690319 5 C s 53 3.350930 4 C py
51 -2.196796 4 C s 21 -2.041039 2 C s
6 1.914714 1 C s 37 -1.788384 3 C px
81 -1.703458 6 C s 68 1.614610 5 C py
83 -1.398224 6 C py 7 1.236405 1 C px
Vector 87 Occ=0.000000D+00 E= 1.990016D+00
MO Center= 6.5D-01, 4.9D-02, -1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.018702 7 O dxz 44 1.000774 3 C dyz
74 -0.962771 5 C dyz 54 0.720031 4 C pz
12 0.482360 1 C dxz 39 -0.398397 3 C pz
69 -0.377519 5 C pz 99 -0.339555 7 O pz
27 0.282163 2 C dxz 87 0.264831 6 C dxz
Vector 88 Occ=0.000000D+00 E= 1.994557D+00
MO Center= -5.9D-01, -3.3D-02, 1.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.805349 1 C s 51 -5.740669 4 C s
21 -5.208574 2 C s 36 5.070249 3 C s
66 5.016805 5 C s 81 -4.808341 6 C s
52 3.901213 4 C px 38 -3.540653 3 C py
68 3.197915 5 C py 83 -3.122381 6 C py
Vector 89 Occ=0.000000D+00 E= 1.998331D+00
MO Center= -4.1D-01, -3.9D-02, 1.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.888657 3 C s 81 -2.591151 6 C s
6 1.997036 1 C s 51 -1.999726 4 C s
52 1.564764 4 C px 38 -1.421035 3 C py
67 -1.329222 5 C px 7 1.137804 1 C px
23 1.142200 2 C py 53 -1.110111 4 C py
Vector 90 Occ=0.000000D+00 E= 2.096441D+00
MO Center= -4.5D-01, -2.3D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.344318 4 C px 36 2.314453 3 C s
66 2.240508 5 C s 51 -2.156812 4 C s
81 -1.722108 6 C s 21 -1.646418 2 C s
38 -1.340686 3 C py 67 -1.294343 5 C px
96 -1.233719 7 O s 68 1.186576 5 C py
Vector 91 Occ=0.000000D+00 E= 2.137562D+00
MO Center= -4.8D-01, 5.3D-02, 1.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.062555 6 C s 66 -0.882879 5 C s
83 0.866156 6 C py 96 0.690002 7 O s
52 -0.685591 4 C px 11 -0.665404 1 C dxy
17 0.664434 2 C s 23 0.609938 2 C py
77 -0.610788 6 C s 51 0.591127 4 C s
Vector 92 Occ=0.000000D+00 E= 2.156667D+00
MO Center= -3.7D-01, -1.5D-01, 1.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.106555 4 C px 96 -1.537013 7 O s
51 -1.501552 4 C s 6 1.362424 1 C s
7 1.029476 1 C px 66 0.973732 5 C s
21 -0.688250 2 C s 47 0.652192 4 C s
2 -0.582953 1 C s 36 0.562547 3 C s
Vector 93 Occ=0.000000D+00 E= 2.161688D+00
MO Center= -4.7D-01, -1.9D-02, 1.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.719834 2 C dxz 72 -0.710131 5 C dxz
42 0.682612 3 C dxz 89 -0.652059 6 C dyz
87 -0.630119 6 C dxz 29 -0.616391 2 C dyz
44 0.615927 3 C dyz 14 -0.600379 1 C dyz
74 0.601522 5 C dyz 59 0.533565 4 C dyz
Vector 94 Occ=0.000000D+00 E= 2.262097D+00
MO Center= -9.7D-01, -1.2D-01, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.255061 1 C dxz 89 -1.023789 6 C dyz
29 0.915224 2 C dyz 102 -0.568337 7 O dxz
9 0.485680 1 C pz 84 -0.399078 6 C pz
57 -0.387696 4 C dxz 24 -0.378672 2 C pz
72 -0.357165 5 C dxz 54 -0.262785 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.271918D+00
MO Center= 1.6D-01, -8.3D-02, -3.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.507960 4 C py 66 3.238971 5 C s
36 -2.290503 3 C s 68 1.763673 5 C py
37 -1.375425 3 C px 38 1.257022 3 C py
21 -0.882051 2 C s 67 0.872114 5 C px
101 0.868818 7 O dxy 98 -0.839725 7 O py
Vector 96 Occ=0.000000D+00 E= 2.324441D+00
MO Center= -4.8D-01, -3.8D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.032031 6 C dxz 27 1.023212 2 C dxz
72 1.022146 5 C dxz 42 1.005791 3 C dxz
29 0.386637 2 C dyz 74 0.315259 5 C dyz
12 0.238242 1 C dxz 89 -0.205916 6 C dyz
44 -0.176755 3 C dyz 57 0.172734 4 C dxz
Vector 97 Occ=0.000000D+00 E= 2.327663D+00
MO Center= -3.9D-01, -2.7D-02, 1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.189423 4 C dyz 14 1.174369 1 C dyz
74 0.608822 5 C dyz 29 0.603232 2 C dyz
87 -0.485069 6 C dxz 44 0.466834 3 C dyz
42 -0.446036 3 C dxz 89 0.424295 6 C dyz
104 -0.295296 7 O dyz 27 0.290428 2 C dxz
Vector 98 Occ=0.000000D+00 E= 2.426294D+00
MO Center= 1.5D+00, 2.7D-01, -4.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.805075 3 C s 52 2.814518 4 C px
96 -2.774176 7 O s 66 2.497120 5 C s
51 -2.355539 4 C s 38 -1.651602 3 C py
68 1.246180 5 C py 116 1.095716 13 H s
81 -0.940615 6 C s 21 -0.883750 2 C s
Vector 99 Occ=0.000000D+00 E= 2.508653D+00
MO Center= 1.1D+00, 4.4D-02, -3.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.572751 4 C dxz 102 1.224488 7 O dxz
44 -0.624420 3 C dyz 74 0.593725 5 C dyz
89 -0.309744 6 C dyz 99 -0.264481 7 O pz
27 -0.258381 2 C dxz 12 0.244031 1 C dxz
29 0.207621 2 C dyz 72 -0.162194 5 C dxz
Vector 100 Occ=0.000000D+00 E= 2.557157D+00
MO Center= 3.3D-01, 1.2D-02, -9.2D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.929943 4 C s 36 -1.924377 3 C s
52 -1.877008 4 C px 6 1.631854 1 C s
66 -1.574315 5 C s 38 1.157859 3 C py
68 -0.912621 5 C py 21 -0.688530 2 C s
7 0.651576 1 C px 98 -0.616753 7 O py
Vector 101 Occ=0.000000D+00 E= 2.590800D+00
MO Center= -4.4D-01, 2.2D-02, 1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.542228 3 C s 66 -3.164377 5 C s
21 -2.898949 2 C s 81 2.356939 6 C s
53 -1.700487 4 C py 38 -1.353554 3 C py
23 1.140106 2 C py 68 -1.116593 5 C py
83 1.008036 6 C py 22 -0.932609 2 C px
Vector 102 Occ=0.000000D+00 E= 2.669475D+00
MO Center= 3.7D-02, -1.2D-01, 7.7D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.153495 1 C s 81 -4.600426 6 C s
21 -3.962032 2 C s 66 2.918109 5 C s
7 2.820122 1 C px 36 2.641347 3 C s
52 2.471826 4 C px 96 -2.354078 7 O s
83 -2.241126 6 C py 23 1.942281 2 C py
Vector 103 Occ=0.000000D+00 E= 2.679713D+00
MO Center= -4.4D-01, -4.2D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957634 1 C dyz 59 -0.955640 4 C dyz
87 -0.871965 6 C dxz 42 0.846863 3 C dxz
72 -0.819406 5 C dxz 27 0.795254 2 C dxz
29 0.527486 2 C dyz 74 -0.505747 5 C dyz
44 -0.446665 3 C dyz 89 0.423634 6 C dyz
Vector 104 Occ=0.000000D+00 E= 2.746850D+00
MO Center= -4.8D-01, -1.9D-02, 1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.649056 5 C s 53 1.716090 4 C py
36 -1.697398 3 C s 68 1.421670 5 C py
6 1.211647 1 C s 71 1.132049 5 C dxy
51 -1.013239 4 C s 81 -0.987015 6 C s
83 -0.929178 6 C py 11 0.830220 1 C dxy
Vector 105 Occ=0.000000D+00 E= 2.749131D+00
MO Center= -3.5D-01, -5.5D-02, 1.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.253768 5 C s 81 -2.613007 6 C s
21 -2.247807 2 C s 36 1.722524 3 C s
37 -1.634751 3 C px 82 -1.566262 6 C px
67 -1.530859 5 C px 52 1.280049 4 C px
22 -1.241167 2 C px 41 0.962518 3 C dxy
Vector 106 Occ=0.000000D+00 E= 2.770839D+00
MO Center= -3.7D-01, -1.3D-02, 1.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -5.597901 4 C s 36 5.349309 3 C s
6 4.408525 1 C s 21 -4.359863 2 C s
81 -3.895955 6 C s 66 3.783642 5 C s
38 -2.857309 3 C py 52 2.721955 4 C px
23 2.319735 2 C py 7 2.236285 1 C px
Vector 107 Occ=0.000000D+00 E= 2.860594D+00
MO Center= -6.1D-01, -4.9D-02, 1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.685143 1 C py 11 1.433932 1 C dxy
21 -1.365931 2 C s 23 1.181121 2 C py
53 -1.162471 4 C py 86 -1.042969 6 C dxy
26 -1.020582 2 C dxy 81 0.984760 6 C s
82 -0.952283 6 C px 36 0.921108 3 C s
Vector 108 Occ=0.000000D+00 E= 2.970729D+00
MO Center= 9.4D-01, 5.7D-02, -2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.202322 4 C s 81 5.018519 6 C s
21 4.980464 2 C s 36 -4.892197 3 C s
6 -4.814368 1 C s 66 -4.804831 5 C s
7 -2.842028 1 C px 83 2.617588 6 C py
23 -2.284967 2 C py 68 -2.221257 5 C py
Vector 109 Occ=0.000000D+00 E= 3.125998D+00
MO Center= 2.1D-01, -1.1D-02, -5.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.701929 4 C dxy 82 -1.448249 6 C px
67 -1.376588 5 C px 8 1.297340 1 C py
37 1.184241 3 C px 22 1.098831 2 C px
53 -1.027274 4 C py 66 0.904430 5 C s
11 0.846152 1 C dxy 23 0.811862 2 C py
Vector 110 Occ=0.000000D+00 E= 3.453279D+00
MO Center= -3.8D-01, -4.5D-02, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -3.763477 6 C s 6 3.710618 1 C s
21 -3.696423 2 C s 36 3.663015 3 C s
66 3.538002 5 C s 51 -3.471336 4 C s
7 2.090215 1 C px 52 2.063753 4 C px
38 -1.844205 3 C py 83 -1.786755 6 C py
Vector 111 Occ=0.000000D+00 E= 3.966212D+00
MO Center= 2.0D+00, 4.4D-02, -5.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 6.683056 7 O s 52 -3.344952 4 C px
66 -2.020460 5 C s 36 -1.877257 3 C s
105 -1.786265 7 O dzz 103 -1.753475 7 O dyy
21 1.688052 2 C s 100 -1.652131 7 O dxx
81 1.439071 6 C s 37 1.273467 3 C px
Vector 112 Occ=0.000000D+00 E= 4.131620D+00
MO Center= -9.2D-01, 1.4D-01, 2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.640679 2 C s 2 1.632085 1 C s
77 1.358879 6 C s 32 1.259210 3 C s
10 -0.939898 1 C dxx 15 -0.936922 1 C dzz
30 -0.940531 2 C dzz 62 0.935029 5 C s
28 -0.914928 2 C dyy 25 -0.907872 2 C dxx
Vector 113 Occ=0.000000D+00 E= 4.155513D+00
MO Center= -4.6D-01, -1.5D-01, 1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -1.664865 6 C s 32 1.525441 3 C s
62 -1.469360 5 C s 17 1.277764 2 C s
88 1.050101 6 C dyy 90 1.045758 6 C dzz
43 -0.973266 3 C dyy 85 0.970767 6 C dxx
45 -0.962455 3 C dzz 73 0.947915 5 C dyy
Vector 114 Occ=0.000000D+00 E= 4.216763D+00
MO Center= -1.5D-01, -3.5D-02, 4.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.322568 7 O s 52 -2.041008 4 C px
2 -1.594992 1 C s 62 1.472406 5 C s
6 -1.384286 1 C s 32 1.316649 3 C s
15 1.077252 1 C dzz 10 1.054450 1 C dxx
13 1.059439 1 C dyy 47 1.004828 4 C s
Vector 115 Occ=0.000000D+00 E= 4.366351D+00
MO Center= -4.6D-01, -4.4D-02, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.712837 2 C s 36 -1.705106 3 C s
66 1.667341 5 C s 17 1.475815 2 C s
62 1.480725 5 C s 81 -1.458520 6 C s
77 -1.369522 6 C s 32 -1.336239 3 C s
25 -1.203447 2 C dxx 70 -1.207295 5 C dxx
Vector 116 Occ=0.000000D+00 E= 4.443042D+00
MO Center= -4.5D-01, -6.5D-02, 1.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.669635 7 O s 52 -2.047937 4 C px
6 1.995387 1 C s 47 1.641085 4 C s
2 1.521620 1 C s 55 -1.407871 4 C dxx
13 -1.347147 1 C dyy 58 -1.255920 4 C dyy
81 -1.211607 6 C s 77 -1.095569 6 C s
Vector 117 Occ=0.000000D+00 E= 4.765290D+00
MO Center= -6.6D-02, -1.1D-02, 1.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.318734 3 C s 66 4.232848 5 C s
51 -3.896299 4 C s 21 -3.831039 2 C s
81 -3.816885 6 C s 6 3.534470 1 C s
52 3.078123 4 C px 96 -2.170557 7 O s
38 -1.877851 3 C py 68 1.705374 5 C py
center of mass
--------------
x = 0.04139300 y = -0.01362998 z = -0.00098409
moments of inertia (a.u.)
------------------
318.665245909485 -19.916167670771 18.761099554614
-19.916167670771 686.049996436603 3.359774926927
18.761099554614 3.359774926927 1003.638432639306
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000
1 1 0 0 -0.019936 -0.009968 -0.009968 -0.000000
1 0 1 0 0.537767 0.268883 0.268883 0.000000
1 0 0 1 -0.004612 -0.002306 -0.002306 0.000000
2 2 0 0 -27.319928 -204.905471 -204.905471 382.491014
2 1 1 0 3.212925 -5.463263 -5.463263 14.139450
2 1 0 1 -0.175710 5.160833 5.160833 -10.497377
2 0 2 0 -25.343973 -109.259219 -109.259219 193.174464
2 0 1 1 -0.152857 0.971749 0.971749 -2.096355
2 0 0 2 -32.679117 -16.491182 -16.491182 0.303247
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 117
number of shells: 54
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 613
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=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491903 -0.207041 0.096553 -0.002096 -0.000199 0.000048
2 C -2.296829 2.131620 0.043418 -0.001437 0.002173 0.000027
3 C 0.326178 2.288117 -0.029142 0.001403 0.001453 -0.000046
4 C 1.765775 0.084580 -0.048498 -0.010439 -0.002108 0.000314
5 C 0.584593 -2.266867 0.004261 0.001733 -0.000602 -0.000036
6 C -2.034552 -2.398570 0.076379 -0.001369 -0.002401 0.000056
7 O 4.353268 0.114707 -0.118964 0.008211 0.006703 -0.000282
8 H -5.529984 -0.322792 0.153066 0.003762 0.000199 -0.000098
9 H -3.402669 3.850371 0.057997 0.001941 -0.003212 -0.000027
10 H 1.250971 4.114545 -0.070897 -0.001600 -0.003331 0.000064
11 H 1.734391 -3.954485 -0.012335 -0.002267 0.002722 0.000031
12 H -2.942715 -4.229194 0.117032 0.001581 0.003363 -0.000074
13 H 4.944298 1.832865 -0.150978 0.000577 -0.004759 0.000025
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 5.25 |
----------------------------------------
| WALL | 0.02 | 5.25 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -307.10765630 0.0D+00 0.00881 0.00178 0.00000 0.00000 34.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39007 -0.00153
2 Stretch 1 6 1.39276 -0.00167
3 Stretch 1 8 1.08066 -0.00377
4 Stretch 2 3 1.39103 -0.00123
5 Stretch 2 9 1.08154 -0.00375
6 Stretch 3 4 1.39289 -0.00185
7 Stretch 3 10 1.08356 -0.00369
8 Stretch 4 5 1.39278 -0.00182
9 Stretch 4 7 1.36984 0.00881
10 Stretch 5 6 1.38827 -0.00115
11 Stretch 5 11 1.08066 -0.00353
12 Stretch 6 12 1.08159 -0.00372
13 Stretch 7 13 0.96165 -0.00431
14 Bend 1 2 3 120.49918 -0.00010
15 Bend 1 2 9 120.15828 -0.00001
16 Bend 1 6 5 120.74513 -0.00012
17 Bend 1 6 12 119.97303 0.00002
18 Bend 2 1 6 119.29127 -0.00005
19 Bend 2 1 8 120.33544 0.00003
20 Bend 2 3 4 119.74268 0.00013
21 Bend 2 3 10 120.28695 -0.00002
22 Bend 3 2 9 119.34254 0.00010
23 Bend 3 4 5 120.15421 -0.00000
24 Bend 3 4 7 122.48904 -0.00025
25 Bend 4 3 10 119.97037 -0.00011
26 Bend 4 5 6 119.56754 0.00014
27 Bend 4 5 11 119.04334 0.00011
28 Bend 4 7 13 109.66828 0.00202
29 Bend 5 4 7 117.35675 0.00025
30 Bend 5 6 12 119.28185 0.00011
31 Bend 6 1 8 120.37329 0.00002
32 Bend 6 5 11 121.38912 -0.00026
33 Torsion 1 2 3 4 -0.00489 -0.00000
34 Torsion 1 2 3 10 179.98414 -0.00000
35 Torsion 1 6 5 4 -0.00106 -0.00000
36 Torsion 1 6 5 11 -179.98970 0.00000
37 Torsion 2 1 6 5 0.00387 0.00000
38 Torsion 2 1 6 12 -179.99361 0.00000
39 Torsion 2 3 4 5 0.00772 0.00000
40 Torsion 2 3 4 7 -180.00000 -0.00000
41 Torsion 3 2 1 6 -0.00087 0.00000
42 Torsion 3 2 1 8 179.99399 -0.00000
43 Torsion 3 4 5 6 -0.00476 -0.00000
44 Torsion 3 4 5 11 179.98414 -0.00000
45 Torsion 3 4 7 13 -0.02075 -0.00000
46 Torsion 4 3 2 9 -179.99819 0.00000
47 Torsion 4 5 6 12 179.99643 -0.00000
48 Torsion 5 4 3 10 -179.98135 0.00000
49 Torsion 5 4 7 13 179.97174 -0.00000
50 Torsion 5 6 1 8 -179.99099 0.00000
51 Torsion 6 1 2 9 179.99237 -0.00000
52 Torsion 6 5 4 7 -179.99744 0.00000
53 Torsion 7 4 3 10 0.01095 0.00000
54 Torsion 7 4 5 11 -0.00854 -0.00000
55 Torsion 8 1 2 9 -0.01277 -0.00000
56 Torsion 8 1 6 12 0.01154 0.00000
57 Torsion 9 2 3 10 -0.00915 -0.00000
58 Torsion 11 5 6 12 0.00779 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
O 6-31G* 6 15 3s2p1d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 117
number of shells: 54
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 12.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 613
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=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 35.0
Time prior to 1st pass: 35.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244404
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -307.1077674664 -5.79D+02 2.88D-04 7.56D-04 38.1
d= 0,ls=0.0,diis 2 -307.1078844887 -1.17D-04 9.66D-05 6.48D-05 41.1
d= 0,ls=0.0,diis 3 -307.1078814587 3.03D-06 6.20D-05 9.00D-05 44.1
d= 0,ls=0.0,diis 4 -307.1078922071 -1.07D-05 1.69D-05 3.46D-06 47.1
d= 0,ls=0.0,diis 5 -307.1078926492 -4.42D-07 4.94D-06 5.64D-07 50.2
Total DFT energy = -307.107892649172
One electron energy = -953.553195509282
Coulomb energy = 417.860027048569
Exchange-Corr. energy = -43.015787557250
Nuclear repulsion energy = 271.601063368791
Numeric. integr. density = 50.000009153450
Total iterative time = 15.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.925489D+01
MO Center= 2.3D+00, 5.6D-02, -6.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.992990 7 O s 92 0.025168 7 O s
Vector 2 Occ=2.000000D+00 E=-1.029579D+01
MO Center= 9.4D-01, 4.3D-02, -2.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.993389 4 C s 47 0.046224 4 C s
Vector 3 Occ=2.000000D+00 E=-1.023960D+01
MO Center= -1.2D+00, 1.1D+00, 2.2D-02, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.987709 2 C s 31 0.100457 3 C s
17 0.046192 2 C s 1 0.028462 1 C s
Vector 4 Occ=2.000000D+00 E=-1.023746D+01
MO Center= -1.1D+00, -1.3D+00, 4.0D-02, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.991748 6 C s 77 0.046424 6 C s
61 0.041022 5 C s 1 0.035067 1 C s
Vector 5 Occ=2.000000D+00 E=-1.023664D+01
MO Center= 1.6D-01, 1.2D+00, -1.5D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.988129 3 C s 16 -0.100910 2 C s
32 0.046554 3 C s
Vector 6 Occ=2.000000D+00 E=-1.023009D+01
MO Center= 3.1D-01, -1.2D+00, 2.3D-03, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.992319 5 C s 62 0.046734 5 C s
76 -0.041053 6 C s
Vector 7 Occ=2.000000D+00 E=-1.022917D+01
MO Center= -1.8D+00, -1.1D-01, 5.1D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992143 1 C s 2 0.046608 1 C s
76 -0.036200 6 C s 16 -0.029080 2 C s
Vector 8 Occ=2.000000D+00 E=-1.091027D+00
MO Center= 2.1D+00, 1.9D-01, -5.8D-02, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.458935 7 O s 92 0.440870 7 O s
91 -0.201290 7 O s 47 0.153569 4 C s
116 0.120660 13 H s 48 0.116012 4 C px
94 0.084509 7 O py 46 -0.082885 4 C s
93 -0.080170 7 O px 52 -0.056336 4 C px
Vector 9 Occ=2.000000D+00 E=-8.722020D-01
MO Center= -4.5D-01, -8.7D-03, 1.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.181580 2 C s 77 0.177723 6 C s
2 0.176770 1 C s 32 0.173329 3 C s
62 0.169179 5 C s 47 0.149593 4 C s
21 0.125233 2 C s 81 0.120957 6 C s
6 0.109533 1 C s 66 0.103917 5 C s
Vector 10 Occ=2.000000D+00 E=-7.685081D-01
MO Center= -3.3D-01, -1.1D-02, 9.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.233650 5 C s 17 0.220212 2 C s
32 0.209207 3 C s 77 -0.194946 6 C s
66 -0.177730 5 C s 21 0.175124 2 C s
36 0.165932 3 C s 81 -0.149722 6 C s
49 0.137822 4 C py 61 0.121098 5 C s
Vector 11 Occ=2.000000D+00 E=-7.565518D-01
MO Center= -3.5D-01, -1.3D-02, 9.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.248464 1 C s 47 -0.234928 4 C s
6 0.193243 1 C s 51 -0.169945 4 C s
32 -0.156530 3 C s 77 0.147092 6 C s
1 -0.128774 1 C s 81 0.116613 6 C s
46 0.115861 4 C s 96 0.116052 7 O s
Vector 12 Occ=2.000000D+00 E=-6.409487D-01
MO Center= 1.8D-01, 7.6D-02, -5.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.190015 4 C py 94 0.189408 7 O py
77 0.180835 6 C s 32 0.171033 3 C s
93 0.165678 7 O px 63 -0.160616 5 C px
36 0.152213 3 C s 4 -0.139359 1 C py
81 0.139384 6 C s 18 0.127525 2 C px
Vector 13 Occ=2.000000D+00 E=-6.170154D-01
MO Center= -2.1D-01, -2.1D-03, 5.6D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.185565 5 C s 17 0.181348 2 C s
93 0.179720 7 O px 33 -0.177749 3 C px
78 0.175838 6 C px 47 -0.166075 4 C s
2 -0.160151 1 C s 66 0.146371 5 C s
21 0.138423 2 C s 49 -0.131784 4 C py
Vector 14 Occ=2.000000D+00 E=-5.580430D-01
MO Center= 3.4D-01, 7.1D-02, -9.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.245773 4 C px 93 -0.239922 7 O px
94 -0.195957 7 O py 34 0.190618 3 C py
19 0.165074 2 C py 79 -0.148092 6 C py
116 -0.141423 13 H s 64 -0.138675 5 C py
114 0.129955 12 H s 97 -0.123287 7 O px
Vector 15 Occ=2.000000D+00 E=-5.106228D-01
MO Center= -4.6D-01, -2.8D-02, 1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.246603 1 C px 33 -0.202937 3 C px
18 0.177636 2 C px 94 -0.176639 7 O py
106 -0.170594 8 H s 66 -0.164155 5 C s
96 0.146388 7 O s 112 -0.140873 11 H s
64 0.125954 5 C py 62 -0.113310 5 C s
Vector 16 Occ=2.000000D+00 E=-4.773436D-01
MO Center= -6.4D-03, 1.8D-01, -1.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.209006 4 C py 18 -0.201989 2 C px
93 -0.202864 7 O px 4 0.184879 1 C py
63 -0.185737 5 C px 34 -0.170244 3 C py
94 0.148491 7 O py 78 0.144113 6 C px
79 -0.143674 6 C py 97 -0.131102 7 O px
Vector 17 Occ=2.000000D+00 E=-4.474857D-01
MO Center= -5.6D-01, -7.2D-02, 1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.246563 2 C py 64 0.209834 5 C py
48 -0.183074 4 C px 3 -0.175286 1 C px
78 -0.171377 6 C px 51 0.159493 4 C s
79 -0.153756 6 C py 108 0.143392 9 H s
114 0.143553 12 H s 93 0.139780 7 O px
Vector 18 Occ=2.000000D+00 E=-4.325054D-01
MO Center= -3.7D-01, -5.0D-02, 1.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.222293 3 C py 64 0.221717 5 C py
79 0.217508 6 C py 19 0.195018 2 C py
18 -0.168261 2 C px 63 -0.158046 5 C px
112 -0.151534 11 H s 108 0.142435 9 H s
110 0.138201 10 H s 33 0.134081 3 C px
Vector 19 Occ=2.000000D+00 E=-4.213648D-01
MO Center= 1.2D+00, 4.9D-02, -3.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.414270 7 O pz 50 0.305956 4 C pz
99 0.283810 7 O pz 54 0.162697 4 C pz
35 0.159029 3 C pz 65 0.154641 5 C pz
20 0.098440 2 C pz 80 0.095783 6 C pz
39 0.093734 3 C pz 69 0.082743 5 C pz
Vector 20 Occ=2.000000D+00 E=-3.999196D-01
MO Center= 8.0D-01, -2.9D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.359012 7 O py 96 -0.224730 7 O s
98 0.225253 7 O py 63 0.215316 5 C px
93 -0.202079 7 O px 78 -0.198424 6 C px
4 -0.177109 1 C py 36 -0.172014 3 C s
3 0.155004 1 C px 97 -0.154998 7 O px
Vector 21 Occ=2.000000D+00 E=-3.684180D-01
MO Center= -8.8D-01, -2.0D-02, 2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.269030 1 C px 18 -0.250839 2 C px
33 0.239300 3 C px 78 -0.221509 6 C px
63 0.211554 5 C px 106 -0.199783 8 H s
107 -0.197815 8 H s 93 0.178114 7 O px
97 0.125748 7 O px 111 0.123896 10 H s
Vector 22 Occ=2.000000D+00 E=-3.465801D-01
MO Center= -9.9D-02, -3.7D-02, 3.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.274134 4 C py 4 -0.224943 1 C py
79 0.220347 6 C py 64 -0.219061 5 C py
19 0.207406 2 C py 34 -0.206832 3 C py
94 -0.179309 7 O py 109 0.162400 9 H s
113 0.161822 11 H s 108 0.153507 9 H s
Vector 23 Occ=2.000000D+00 E=-3.457681D-01
MO Center= -9.6D-02, 6.3D-05, 2.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.358939 7 O pz 99 0.270719 7 O pz
5 -0.258131 1 C pz 20 -0.234205 2 C pz
80 -0.225519 6 C pz 9 -0.157247 1 C pz
24 -0.149575 2 C pz 35 -0.142960 3 C pz
84 -0.143089 6 C pz 65 -0.131589 5 C pz
Vector 24 Occ=2.000000D+00 E=-2.600933D-01
MO Center= -4.3D-01, -4.8D-02, 1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301284 3 C pz 80 -0.298239 6 C pz
65 -0.288309 5 C pz 20 0.277595 2 C pz
39 0.227321 3 C pz 84 -0.214733 6 C pz
69 -0.210793 5 C pz 24 0.198436 2 C pz
59 0.036965 4 C dyz 14 0.032730 1 C dyz
Vector 25 Occ=2.000000D+00 E=-2.287018D-01
MO Center= 6.3D-02, -1.0D-02, -1.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.316932 7 O pz 5 0.310363 1 C pz
50 -0.277415 4 C pz 99 0.266235 7 O pz
9 0.241904 1 C pz 65 -0.221368 5 C pz
35 -0.203057 3 C pz 69 -0.177450 5 C pz
39 -0.169865 3 C pz 54 -0.170311 4 C pz
Vector 26 Occ=0.000000D+00 E= 6.831691D-03
MO Center= -4.7D-01, -3.1D-02, 1.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.439991 2 C pz 39 -0.428456 3 C pz
69 0.425652 5 C pz 84 -0.423144 6 C pz
20 0.318603 2 C pz 80 -0.311471 6 C pz
65 0.308461 5 C pz 35 -0.301917 3 C pz
59 -0.057817 4 C dyz 14 0.053630 1 C dyz
Vector 27 Occ=0.000000D+00 E= 2.375872D-02
MO Center= -4.1D-01, -3.5D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.510741 1 C pz 54 0.468246 4 C pz
50 0.402855 4 C pz 5 0.354511 1 C pz
84 -0.280998 6 C pz 24 -0.272538 2 C pz
39 -0.205579 3 C pz 80 -0.202911 6 C pz
99 -0.203718 7 O pz 69 -0.196475 5 C pz
Vector 28 Occ=0.000000D+00 E= 8.364583D-02
MO Center= 2.3D+00, 1.3D+00, -7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.328876 13 H s 96 -1.002777 7 O s
111 0.681387 10 H s 38 -0.655464 3 C py
98 -0.460286 7 O py 51 -0.375899 4 C s
52 0.325601 4 C px 94 -0.278754 7 O py
107 0.197991 8 H s 53 -0.182276 4 C py
Vector 29 Occ=0.000000D+00 E= 1.043705D-01
MO Center= -7.9D-01, 1.2D-01, 2.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -0.854801 9 H s 21 0.794307 2 C s
111 -0.794064 10 H s 115 -0.782289 12 H s
107 -0.764680 8 H s 81 0.727353 6 C s
113 -0.685169 11 H s 6 0.489277 1 C s
36 0.459215 3 C s 7 -0.348716 1 C px
Vector 30 Occ=0.000000D+00 E= 1.580900D-01
MO Center= -5.6D-01, -1.4D-03, 1.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -1.156072 12 H s 111 1.128770 10 H s
36 -0.946240 3 C s 109 0.885764 9 H s
81 0.868384 6 C s 21 -0.805148 2 C s
113 -0.790471 11 H s 107 -0.544338 8 H s
66 0.532282 5 C s 83 -0.496850 6 C py
Vector 31 Occ=0.000000D+00 E= 1.701276D-01
MO Center= -8.6D-01, -6.7D-02, 2.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.369879 1 C s 113 1.279530 11 H s
107 -1.189836 8 H s 109 -0.957653 9 H s
111 0.922650 10 H s 66 -0.686247 5 C s
23 0.679354 2 C py 67 -0.606483 5 C px
38 -0.569671 3 C py 68 0.569223 5 C py
Vector 32 Occ=0.000000D+00 E= 1.824488D-01
MO Center= -3.4D-01, -4.8D-02, 9.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.565766 5 C pz 54 -0.559439 4 C pz
39 0.556517 3 C pz 84 -0.546506 6 C pz
9 0.537186 1 C pz 24 -0.539107 2 C pz
50 -0.369465 4 C pz 65 0.288588 5 C pz
35 0.280441 3 C pz 80 -0.276143 6 C pz
Vector 33 Occ=0.000000D+00 E= 2.035786D-01
MO Center= -7.3D-01, -1.8D+00, 3.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.732993 12 H s 113 -1.510154 11 H s
68 -1.223183 5 C py 36 -1.206397 3 C s
81 -1.179887 6 C s 83 1.088469 6 C py
21 1.073285 2 C s 107 -0.831799 8 H s
51 0.756485 4 C s 7 -0.698582 1 C px
Vector 34 Occ=0.000000D+00 E= 2.043596D-01
MO Center= -1.5D+00, 1.1D+00, 3.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.670817 9 H s 107 -1.425136 8 H s
66 -1.344000 5 C s 111 -1.181297 10 H s
7 -1.096510 1 C px 38 1.038657 3 C py
51 0.959718 4 C s 23 -0.948999 2 C py
21 -0.889975 2 C s 22 0.799378 2 C px
Vector 35 Occ=0.000000D+00 E= 2.578628D-01
MO Center= 3.6D-01, 3.2D-01, -1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.789285 4 C s 6 1.767370 1 C s
36 -1.171765 3 C s 7 0.979217 1 C px
21 -0.884397 2 C s 23 0.874614 2 C py
83 -0.831194 6 C py 52 0.795148 4 C px
96 -0.775865 7 O s 81 -0.711505 6 C s
Vector 36 Occ=0.000000D+00 E= 3.109918D-01
MO Center= 3.4D-01, -2.1D-01, -7.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.422447 4 C s 68 -1.726732 5 C py
52 -1.698370 4 C px 66 -1.460610 5 C s
7 1.046155 1 C px 81 -1.039432 6 C s
38 0.990806 3 C py 53 -0.941882 4 C py
107 0.863989 8 H s 67 -0.759295 5 C px
Vector 37 Occ=0.000000D+00 E= 3.155315D-01
MO Center= -1.1D+00, -2.1D-02, 2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.486248 2 C s 81 -2.307303 6 C s
8 -1.710274 1 C py 37 1.533300 3 C px
67 -1.400099 5 C px 83 -1.094909 6 C py
23 -0.973561 2 C py 113 0.840767 11 H s
53 -0.752329 4 C py 111 -0.674596 10 H s
Vector 38 Occ=0.000000D+00 E= 3.552517D-01
MO Center= -5.2D-01, -2.8D-01, 1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.174976 1 C s 66 -2.041078 5 C s
82 2.024662 6 C px 51 -2.003872 4 C s
67 1.605248 5 C px 37 1.507936 3 C px
96 1.037547 7 O s 23 1.005381 2 C py
52 -0.901812 4 C px 21 0.876322 2 C s
Vector 39 Occ=0.000000D+00 E= 3.672474D-01
MO Center= -1.2D-01, 2.9D-01, 7.8D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.757272 3 C s 66 -1.814604 5 C s
22 -1.732026 2 C px 53 -1.625369 4 C py
38 -1.192053 3 C py 52 1.163044 4 C px
8 -1.019283 1 C py 6 -0.975955 1 C s
82 0.863373 6 C px 96 -0.709288 7 O s
Vector 40 Occ=0.000000D+00 E= 4.962570D-01
MO Center= -3.6D-01, -1.6D-02, 9.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.293651 3 C px 8 2.087207 1 C py
68 -1.524036 5 C py 53 -1.499758 4 C py
67 -1.451822 5 C px 22 1.386875 2 C px
83 1.018154 6 C py 82 -0.901491 6 C px
66 -0.817556 5 C s 21 0.772221 2 C s
Vector 41 Occ=0.000000D+00 E= 5.309000D-01
MO Center= 1.7D-01, -1.5D-01, -3.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.838005 3 C s 66 3.773898 5 C s
52 3.615294 4 C px 81 -3.585851 6 C s
21 -3.528893 2 C s 6 3.337134 1 C s
51 -2.529085 4 C s 7 2.474983 1 C px
38 -2.481535 3 C py 83 -2.265397 6 C py
Vector 42 Occ=0.000000D+00 E= 5.443448D-01
MO Center= -4.0D-01, 3.7D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.473652 3 C pz 65 0.421874 5 C pz
20 0.418639 2 C pz 5 0.410086 1 C pz
50 0.410026 4 C pz 80 0.403739 6 C pz
54 -0.347466 4 C pz 39 -0.330662 3 C pz
24 -0.305200 2 C pz 84 -0.298812 6 C pz
Vector 43 Occ=0.000000D+00 E= 5.586326D-01
MO Center= -3.1D-01, -2.0D-02, 8.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.490635 4 C s 81 1.112270 6 C s
21 1.098589 2 C s 23 -0.779097 2 C py
83 0.613770 6 C py 6 -0.559343 1 C s
52 -0.503788 4 C px 82 0.503954 6 C px
7 -0.486458 1 C px 32 -0.469557 3 C s
Vector 44 Occ=0.000000D+00 E= 5.871467D-01
MO Center= -4.0D-01, 1.6D-01, 9.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.765290 6 C px 53 2.475678 4 C py
67 2.461937 5 C px 8 -2.308379 1 C py
22 -2.119433 2 C px 23 -1.998945 2 C py
37 -1.935820 3 C px 38 1.593314 3 C py
68 1.056192 5 C py 83 -0.963347 6 C py
Vector 45 Occ=0.000000D+00 E= 6.154890D-01
MO Center= -6.5D-01, 8.3D-02, 1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.075973 4 C s 21 1.015442 2 C s
81 1.014331 6 C s 38 1.008201 3 C py
82 0.932699 6 C px 7 -0.648907 1 C px
36 -0.589594 3 C s 68 -0.555528 5 C py
66 -0.539405 5 C s 37 -0.479892 3 C px
Vector 46 Occ=0.000000D+00 E= 6.200274D-01
MO Center= -4.1D-01, -4.4D-02, 1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.653785 3 C pz 35 0.625752 3 C pz
80 -0.590687 6 C pz 84 0.578936 6 C pz
65 -0.409776 5 C pz 69 0.403318 5 C pz
20 0.342804 2 C pz 24 -0.324641 2 C pz
5 -0.225197 1 C pz 9 0.214260 1 C pz
Vector 47 Occ=0.000000D+00 E= 6.256614D-01
MO Center= -5.6D-01, 8.4D-03, 1.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.578686 1 C pz 9 -0.564484 1 C pz
24 -0.531766 2 C pz 20 0.504386 2 C pz
69 0.498797 5 C pz 65 -0.488317 5 C pz
50 -0.458041 4 C pz 54 0.447935 4 C pz
39 0.214414 3 C pz 35 -0.175236 3 C pz
Vector 48 Occ=0.000000D+00 E= 6.331176D-01
MO Center= -1.7D+00, 1.3D-01, 4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.693054 2 C s 81 0.620625 6 C s
106 -0.463879 8 H s 82 -0.457007 6 C px
2 -0.444540 1 C s 78 0.419391 6 C px
17 -0.406503 2 C s 18 0.405417 2 C px
23 -0.344728 2 C py 22 -0.324465 2 C px
Vector 49 Occ=0.000000D+00 E= 6.371813D-01
MO Center= 2.8D-01, -2.5D-02, -7.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.558441 1 C s 7 1.290524 1 C px
51 -1.283879 4 C s 21 -1.259361 2 C s
22 -1.226718 2 C px 81 -1.141255 6 C s
83 -1.144219 6 C py 36 0.912690 3 C s
66 0.819928 5 C s 37 -0.776337 3 C px
Vector 50 Occ=0.000000D+00 E= 6.394566D-01
MO Center= -7.3D-01, -4.2D-01, 2.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.008313 6 C s 8 -0.707828 1 C py
37 0.689677 3 C px 21 0.677309 2 C s
36 -0.670158 3 C s 7 -0.662832 1 C px
6 -0.634980 1 C s 51 0.617078 4 C s
23 -0.569203 2 C py 4 0.542105 1 C py
Vector 51 Occ=0.000000D+00 E= 6.624077D-01
MO Center= 4.4D-01, 9.3D-02, -1.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.075415 4 C py 8 -1.543932 1 C py
82 1.076036 6 C px 67 0.954484 5 C px
22 -0.771563 2 C px 23 -0.754513 2 C py
21 0.639763 2 C s 38 0.637173 3 C py
37 -0.631300 3 C px 68 0.459794 5 C py
Vector 52 Occ=0.000000D+00 E= 6.870243D-01
MO Center= -5.0D-01, -6.7D-02, 1.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.978055 2 C pz 69 0.932242 5 C pz
84 -0.830827 6 C pz 39 -0.809469 3 C pz
20 -0.596310 2 C pz 65 -0.576628 5 C pz
80 0.519678 6 C pz 35 0.478809 3 C pz
9 -0.172625 1 C pz 5 0.109784 1 C pz
Vector 53 Occ=0.000000D+00 E= 6.975932D-01
MO Center= -6.0D-01, -9.0D-02, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.104866 1 C pz 54 0.996439 4 C pz
84 -0.753598 6 C pz 5 -0.644466 1 C pz
50 -0.576280 4 C pz 24 -0.530963 2 C pz
39 -0.499613 3 C pz 80 0.450811 6 C pz
20 0.314368 2 C pz 35 0.287865 3 C pz
Vector 54 Occ=0.000000D+00 E= 7.747853D-01
MO Center= 1.9D+00, 1.6D-01, -5.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.296044 4 C px 67 -2.155757 5 C px
21 -1.716507 2 C s 81 -1.606573 6 C s
37 -1.545828 3 C px 36 1.429762 3 C s
96 -1.322569 7 O s 38 -1.158377 3 C py
82 -1.148950 6 C px 97 1.055656 7 O px
Vector 55 Occ=0.000000D+00 E= 7.806110D-01
MO Center= -2.4D-01, -3.7D-02, 6.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.440554 4 C pz 69 -1.262643 5 C pz
39 -1.246181 3 C pz 84 1.111733 6 C pz
9 -1.106153 1 C pz 24 1.100039 2 C pz
50 -0.542580 4 C pz 65 0.453023 5 C pz
35 0.440388 3 C pz 5 0.413219 1 C pz
Vector 56 Occ=0.000000D+00 E= 8.609246D-01
MO Center= -3.3D-01, 5.2D-01, 4.1D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.201585 3 C py 23 -1.831876 2 C py
111 -1.802532 10 H s 83 -1.641049 6 C py
109 1.501664 9 H s 67 -1.411604 5 C px
22 1.357957 2 C px 37 1.335738 3 C px
115 -1.283186 12 H s 68 1.248169 5 C py
Vector 57 Occ=0.000000D+00 E= 8.636639D-01
MO Center= -8.7D-01, -1.8D-01, 2.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.772372 1 C px 83 -3.114150 6 C py
81 -2.872820 6 C s 21 -2.788451 2 C s
6 2.577513 1 C s 23 2.470151 2 C py
66 2.468754 5 C s 36 2.038908 3 C s
68 2.026702 5 C py 22 -1.997743 2 C px
Vector 58 Occ=0.000000D+00 E= 8.746635D-01
MO Center= -1.1D+00, 2.8D-01, 2.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.913612 1 C px 107 1.688320 8 H s
23 1.365896 2 C py 111 -1.343716 10 H s
67 1.270091 5 C px 52 -1.195067 4 C px
37 1.183537 3 C px 68 -1.091870 5 C py
38 1.035870 3 C py 113 -0.997583 11 H s
Vector 59 Occ=0.000000D+00 E= 8.880127D-01
MO Center= -4.0D-01, -3.6D-01, 1.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.562184 11 H s 67 1.457911 5 C px
83 -1.174901 6 C py 109 1.127064 9 H s
68 -1.046528 5 C py 36 -1.014522 3 C s
115 -0.992770 12 H s 23 -0.892338 2 C py
7 0.743201 1 C px 81 0.726608 6 C s
Vector 60 Occ=0.000000D+00 E= 9.183876D-01
MO Center= 9.4D-01, 2.1D-01, -2.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.868887 4 C s 6 -2.201808 1 C s
37 -2.078781 3 C px 23 -1.642965 2 C py
68 -1.574067 5 C py 21 -1.482549 2 C s
83 1.383887 6 C py 22 -1.286500 2 C px
38 1.154472 3 C py 81 -1.129673 6 C s
Vector 61 Occ=0.000000D+00 E= 9.499422D-01
MO Center= -1.1D+00, -2.4D-01, 3.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.302295 6 C s 21 1.291789 2 C s
51 1.187695 4 C s 68 -1.108552 5 C py
107 -1.057961 8 H s 113 -1.037135 11 H s
115 -1.034472 12 H s 109 -0.950938 9 H s
52 -0.909330 4 C px 38 0.885568 3 C py
Vector 62 Occ=0.000000D+00 E= 9.557698D-01
MO Center= 2.9D-01, -6.0D-01, -2.4D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.265687 6 C px 8 -2.846223 1 C py
67 2.055594 5 C px 53 2.038127 4 C py
6 1.798207 1 C s 68 1.677048 5 C py
51 -1.645139 4 C s 83 -1.599494 6 C py
66 -1.383725 5 C s 22 -1.243150 2 C px
Vector 63 Occ=0.000000D+00 E= 9.776890D-01
MO Center= -9.6D-01, 1.9D-01, 2.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.580437 1 C py 81 3.168695 6 C s
21 -2.808549 2 C s 36 -2.815786 3 C s
22 2.591431 2 C px 66 1.681393 5 C s
53 1.608808 4 C py 6 1.500468 1 C s
23 1.483906 2 C py 82 -1.295868 6 C px
Vector 64 Occ=0.000000D+00 E= 9.800526D-01
MO Center= 2.2D+00, 6.0D-02, -6.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.247529 7 O pz 54 -0.920287 4 C pz
95 -0.914588 7 O pz 39 0.298668 3 C pz
50 0.271470 4 C pz 69 0.270766 5 C pz
44 0.105563 3 C dyz 74 -0.093107 5 C dyz
9 0.092610 1 C pz 102 0.064832 7 O dxz
Vector 65 Occ=0.000000D+00 E= 1.011813D+00
MO Center= 3.0D-03, 3.8D-01, -3.5D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.406995 4 C py 37 -3.873667 3 C px
22 -3.306526 2 C px 67 3.249334 5 C px
38 3.060760 3 C py 68 2.730557 5 C py
82 2.269951 6 C px 81 2.164546 6 C s
8 -2.126815 1 C py 21 -2.013346 2 C s
Vector 66 Occ=0.000000D+00 E= 1.058328D+00
MO Center= 5.6D-01, 4.0D-02, -1.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.971775 1 C s 36 -2.170002 3 C s
51 2.107809 4 C s 81 -1.919579 6 C s
82 1.903828 6 C px 8 -1.454414 1 C py
37 -1.332277 3 C px 66 -1.140239 5 C s
53 1.056711 4 C py 96 -1.000222 7 O s
Vector 67 Occ=0.000000D+00 E= 1.118164D+00
MO Center= -4.7D-01, -1.1D-01, 1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.837707 1 C s 66 -2.799830 5 C s
82 1.559896 6 C px 51 1.404273 4 C s
23 1.393157 2 C py 36 -1.364889 3 C s
52 -1.256091 4 C px 22 1.142975 2 C px
83 -1.143183 6 C py 7 -1.125692 1 C px
Vector 68 Occ=0.000000D+00 E= 1.133467D+00
MO Center= -4.0D-01, 1.7D-01, 9.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.791572 2 C s 66 2.940214 5 C s
81 -2.560624 6 C s 36 -2.207936 3 C s
8 -1.791610 1 C py 51 -1.139306 4 C s
53 1.105796 4 C py 68 1.077605 5 C py
62 -1.042284 5 C s 37 0.893674 3 C px
Vector 69 Occ=0.000000D+00 E= 1.195727D+00
MO Center= -5.5D-01, 3.5D-02, 1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.931674 3 C py 68 -1.939195 5 C py
83 1.730933 6 C py 51 1.694557 4 C s
81 -1.692174 6 C s 21 -1.124169 2 C s
53 -1.039113 4 C py 52 -1.007921 4 C px
36 1.000630 3 C s 23 -0.992639 2 C py
Vector 70 Occ=0.000000D+00 E= 1.224663D+00
MO Center= 3.6D-01, -3.3D-01, -6.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.361743 4 C py 66 4.840556 5 C s
36 -4.254589 3 C s 67 2.771994 5 C px
37 -2.468015 3 C px 23 -1.250122 2 C py
113 -0.852635 11 H s 38 0.781985 3 C py
52 -0.785275 4 C px 77 0.758611 6 C s
Vector 71 Occ=0.000000D+00 E= 1.254443D+00
MO Center= -3.1D-01, -1.7D-02, 8.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.654750 4 C dyz 14 0.537965 1 C dyz
42 0.521920 3 C dxz 87 0.493387 6 C dxz
72 -0.475654 5 C dxz 27 -0.472207 2 C dxz
74 -0.335858 5 C dyz 29 -0.292992 2 C dyz
44 -0.287477 3 C dyz 89 -0.243532 6 C dyz
Vector 72 Occ=0.000000D+00 E= 1.290816D+00
MO Center= 1.6D+00, -1.3D-01, -4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.443134 4 C py 66 1.954650 5 C s
36 -1.740994 3 C s 98 -1.715633 7 O py
37 -1.266154 3 C px 52 -1.011317 4 C px
97 -0.964475 7 O px 7 -0.922708 1 C px
81 -0.887034 6 C s 117 0.637620 13 H s
Vector 73 Occ=0.000000D+00 E= 1.363371D+00
MO Center= 8.9D-01, 3.8D-02, -2.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.926567 4 C dxz 102 -0.712567 7 O dxz
44 0.537789 3 C dyz 74 -0.501761 5 C dyz
89 -0.313791 6 C dyz 12 -0.302643 1 C dxz
29 0.276113 2 C dyz 99 -0.253281 7 O pz
54 0.241839 4 C pz 27 -0.149799 2 C dxz
Vector 74 Occ=0.000000D+00 E= 1.395289D+00
MO Center= -3.8D-01, 2.2D-02, 1.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.231015 4 C s 7 3.398813 1 C px
36 -3.340121 3 C s 52 -2.980058 4 C px
38 2.016836 3 C py 53 1.707324 4 C py
6 1.674360 1 C s 68 -1.679099 5 C py
67 1.345382 5 C px 66 -1.261593 5 C s
Vector 75 Occ=0.000000D+00 E= 1.451714D+00
MO Center= -5.1D-01, -7.2D-03, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.597070 2 C dxz 12 0.585738 1 C dxz
87 0.580956 6 C dxz 42 -0.520549 3 C dxz
29 -0.516172 2 C dyz 72 -0.513668 5 C dxz
89 0.479228 6 C dyz 57 0.414937 4 C dxz
102 -0.407451 7 O dxz 20 -0.105371 2 C pz
Vector 76 Occ=0.000000D+00 E= 1.465604D+00
MO Center= -4.3D-01, -7.5D-02, 1.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.680846 3 C s 38 -3.464391 3 C py
66 -3.267122 5 C s 83 3.189414 6 C py
81 3.013401 6 C s 23 2.872435 2 C py
68 -2.812023 5 C py 21 -2.600811 2 C s
67 1.687885 5 C px 22 -1.668903 2 C px
Vector 77 Occ=0.000000D+00 E= 1.475572D+00
MO Center= -2.5D-01, -2.0D-02, 3.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.790207 4 C dyz 14 0.742160 1 C dyz
74 0.581418 5 C dyz 44 0.543423 3 C dyz
29 -0.412259 2 C dyz 89 -0.394627 6 C dyz
104 -0.328870 7 O dyz 27 -0.325563 2 C dxz
87 0.245072 6 C dxz 84 0.111653 6 C pz
Vector 78 Occ=0.000000D+00 E= 1.500997D+00
MO Center= -1.0D+00, -8.6D-02, 2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.960958 1 C dxz 42 0.560814 3 C dxz
72 0.536390 5 C dxz 89 0.496747 6 C dyz
87 -0.474897 6 C dxz 29 -0.466300 2 C dyz
27 -0.424084 2 C dxz 57 0.181663 4 C dxz
5 -0.172615 1 C pz 54 -0.161463 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.521006D+00
MO Center= -6.4D-01, -1.0D-01, 1.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.745069 6 C dyz 29 0.699541 2 C dyz
72 -0.554842 5 C dxz 44 0.528892 3 C dyz
74 0.485008 5 C dyz 27 -0.443555 2 C dxz
42 0.439093 3 C dxz 87 0.425705 6 C dxz
14 -0.345305 1 C dyz 80 -0.135843 6 C pz
Vector 80 Occ=0.000000D+00 E= 1.692678D+00
MO Center= 3.4D-01, 7.5D-02, -9.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 4.371093 7 O s 6 3.138812 1 C s
52 -2.778962 4 C px 51 -2.248929 4 C s
7 2.069498 1 C px 23 1.924010 2 C py
36 1.803051 3 C s 83 -1.604194 6 C py
81 -1.519311 6 C s 21 -1.501442 2 C s
Vector 81 Occ=0.000000D+00 E= 1.740466D+00
MO Center= 2.1D+00, 4.7D-02, -5.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.650543 7 O dyz 44 0.358668 3 C dyz
74 0.283981 5 C dyz 14 0.159191 1 C dyz
42 -0.146177 3 C dxz 72 0.105764 5 C dxz
39 -0.104402 3 C pz 69 0.084988 5 C pz
99 -0.063012 7 O pz 65 -0.053287 5 C pz
Vector 82 Occ=0.000000D+00 E= 1.784730D+00
MO Center= 9.8D-02, 1.8D-01, -4.2D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.064564 3 C s 51 -2.614891 4 C s
6 2.480759 1 C s 21 -2.444353 2 C s
81 -2.395479 6 C s 53 -2.085984 4 C py
23 1.810601 2 C py 7 1.794941 1 C px
38 -1.176750 3 C py 83 -1.047159 6 C py
Vector 83 Occ=0.000000D+00 E= 1.809421D+00
MO Center= -4.9D-02, -1.5D-01, 2.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -4.502412 4 C s 6 4.305703 1 C s
81 -4.239191 6 C s 66 4.181795 5 C s
21 -3.945548 2 C s 7 2.965755 1 C px
83 -2.823261 6 C py 36 2.487479 3 C s
23 2.080733 2 C py 68 1.799092 5 C py
Vector 84 Occ=0.000000D+00 E= 1.867713D+00
MO Center= 2.7D-01, -3.2D-04, -7.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.239133 7 O s 52 -2.031063 4 C px
51 -0.993080 4 C s 36 -0.662617 3 C s
97 -0.626971 7 O px 67 0.539611 5 C px
71 0.521323 5 C dxy 41 -0.489160 3 C dxy
26 0.474173 2 C dxy 55 -0.463547 4 C dxx
Vector 85 Occ=0.000000D+00 E= 1.916636D+00
MO Center= -1.5D-01, -1.6D-02, 4.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -8.753280 3 C s 21 8.541114 2 C s
81 8.552643 6 C s 66 -7.973787 5 C s
6 -7.432503 1 C s 51 6.643553 4 C s
52 -6.441448 4 C px 7 -5.155909 1 C px
38 4.798868 3 C py 68 -4.039075 5 C py
Vector 86 Occ=0.000000D+00 E= 1.944916D+00
MO Center= 4.6D-01, -2.5D-02, -1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.791388 5 C s 53 3.267782 4 C py
51 -2.322880 4 C s 21 -2.216347 2 C s
6 2.067287 1 C s 81 -1.852568 6 C s
37 -1.812808 3 C px 68 1.679321 5 C py
83 -1.459873 6 C py 7 1.311160 1 C px
Vector 87 Occ=0.000000D+00 E= 1.989506D+00
MO Center= -5.3D-01, -3.0D-02, 1.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.516343 1 C s 51 -4.410789 4 C s
21 -4.193426 2 C s 66 4.025802 5 C s
36 3.522079 3 C s 81 -3.363730 6 C s
52 2.872817 4 C px 38 -2.670667 3 C py
68 2.512718 5 C py 83 -2.451149 6 C py
Vector 88 Occ=0.000000D+00 E= 1.991237D+00
MO Center= 6.3D-01, 5.0D-02, -1.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.008096 3 C dyz 102 1.004686 7 O dxz
74 -0.963880 5 C dyz 54 0.719018 4 C pz
12 0.486576 1 C dxz 39 -0.397360 3 C pz
69 -0.375660 5 C pz 99 -0.340833 7 O pz
27 0.281341 2 C dxz 87 0.260135 6 C dxz
Vector 89 Occ=0.000000D+00 E= 1.991498D+00
MO Center= -4.5D-01, -3.1D-02, 1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.121867 3 C s 81 -3.796255 6 C s
6 3.579947 1 C s 51 -3.530089 4 C s
52 2.562885 4 C px 21 -2.506055 2 C s
38 -2.354173 3 C py 66 2.238107 5 C s
23 1.971492 2 C py 7 1.945036 1 C px
Vector 90 Occ=0.000000D+00 E= 2.094822D+00
MO Center= -4.4D-01, -2.0D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.266957 4 C px 36 2.203759 3 C s
66 2.108039 5 C s 51 -2.023764 4 C s
81 -1.618034 6 C s 21 -1.539878 2 C s
38 -1.284068 3 C py 67 -1.257141 5 C px
96 -1.215908 7 O s 68 1.128593 5 C py
Vector 91 Occ=0.000000D+00 E= 2.137384D+00
MO Center= -4.9D-01, 3.1D-02, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.067791 6 C s 83 0.862627 6 C py
66 -0.791203 5 C s 17 0.664117 2 C s
11 -0.651507 1 C dxy 77 -0.627479 6 C s
96 0.629284 7 O s 23 0.622926 2 C py
52 -0.615383 4 C px 56 -0.520336 4 C dxy
Vector 92 Occ=0.000000D+00 E= 2.152933D+00
MO Center= -3.5D-01, -1.4D-01, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.213496 4 C px 96 -1.654766 7 O s
51 -1.522043 4 C s 6 1.394761 1 C s
7 1.043711 1 C px 66 1.025268 5 C s
21 -0.696055 2 C s 47 0.672457 4 C s
36 0.639377 3 C s 2 -0.590251 1 C s
Vector 93 Occ=0.000000D+00 E= 2.161356D+00
MO Center= -4.7D-01, -1.9D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.718327 2 C dxz 72 -0.709724 5 C dxz
42 0.685575 3 C dxz 89 -0.651401 6 C dyz
87 -0.628526 6 C dxz 29 -0.618968 2 C dyz
44 0.611006 3 C dyz 14 -0.604148 1 C dyz
74 0.600982 5 C dyz 59 0.529025 4 C dyz
Vector 94 Occ=0.000000D+00 E= 2.262219D+00
MO Center= -9.8D-01, -1.2D-01, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.254960 1 C dxz 89 -1.027744 6 C dyz
29 0.913295 2 C dyz 102 -0.559509 7 O dxz
9 0.485437 1 C pz 84 -0.400306 6 C pz
24 -0.378907 2 C pz 57 -0.369955 4 C dxz
72 -0.360436 5 C dxz 54 -0.267120 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.274819D+00
MO Center= 1.8D-01, -8.0D-02, -4.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.542863 4 C py 66 3.236661 5 C s
36 -2.359051 3 C s 68 1.754563 5 C py
37 -1.382357 3 C px 38 1.291314 3 C py
101 0.910828 7 O dxy 67 0.886346 5 C px
21 -0.841408 2 C s 98 -0.838611 7 O py
Vector 96 Occ=0.000000D+00 E= 2.323270D+00
MO Center= -4.8D-01, -3.8D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.026566 2 C dxz 72 1.024905 5 C dxz
87 1.025999 6 C dxz 42 0.998867 3 C dxz
29 0.392812 2 C dyz 74 0.318218 5 C dyz
12 0.239149 1 C dxz 89 -0.200510 6 C dyz
57 0.172396 4 C dxz 44 -0.168880 3 C dyz
Vector 97 Occ=0.000000D+00 E= 2.326766D+00
MO Center= -3.9D-01, -2.8D-02, 1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.188451 4 C dyz 14 1.169422 1 C dyz
74 0.609693 5 C dyz 29 0.600821 2 C dyz
87 -0.499441 6 C dxz 44 0.465818 3 C dyz
42 -0.454915 3 C dxz 89 0.419602 6 C dyz
104 -0.304251 7 O dyz 27 0.278164 2 C dxz
Vector 98 Occ=0.000000D+00 E= 2.418070D+00
MO Center= 1.5D+00, 2.5D-01, -4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -2.750054 7 O s 52 2.700508 4 C px
36 2.584870 3 C s 66 2.500896 5 C s
51 -2.189064 4 C s 38 -1.542778 3 C py
68 1.244794 5 C py 116 1.102390 13 H s
81 -0.895205 6 C s 92 0.858993 7 O s
Vector 99 Occ=0.000000D+00 E= 2.515851D+00
MO Center= 1.1D+00, 4.3D-02, -3.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.585792 4 C dxz 102 1.251508 7 O dxz
44 -0.609962 3 C dyz 74 0.583115 5 C dyz
89 -0.300786 6 C dyz 99 -0.274474 7 O pz
27 -0.259301 2 C dxz 12 0.230757 1 C dxz
29 0.191931 2 C dyz 42 -0.152097 3 C dxz
Vector 100 Occ=0.000000D+00 E= 2.559462D+00
MO Center= 2.4D-01, 2.4D-02, -6.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.903004 4 C s 36 -2.003510 3 C s
6 1.850361 1 C s 52 -1.824531 4 C px
66 -1.302560 5 C s 38 1.188643 3 C py
68 -0.810562 5 C py 7 0.782090 1 C px
21 -0.764414 2 C s 81 -0.715495 6 C s
Vector 101 Occ=0.000000D+00 E= 2.586768D+00
MO Center= -4.6D-01, 2.5D-02, 1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.432914 3 C s 66 -3.111780 5 C s
21 -2.924015 2 C s 81 2.322236 6 C s
53 -1.597540 4 C py 38 -1.297532 3 C py
23 1.139889 2 C py 68 -1.102497 5 C py
83 0.978148 6 C py 22 -0.931475 2 C px
Vector 102 Occ=0.000000D+00 E= 2.673272D+00
MO Center= 7.6D-02, -1.1D-01, -1.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.060655 1 C s 81 -4.450425 6 C s
21 -3.889566 2 C s 66 2.827633 5 C s
7 2.756517 1 C px 36 2.702993 3 C s
52 2.488403 4 C px 96 -2.374870 7 O s
83 -2.189148 6 C py 23 1.936134 2 C py
Vector 103 Occ=0.000000D+00 E= 2.677043D+00
MO Center= -4.3D-01, -4.2D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.955348 1 C dyz 59 -0.953906 4 C dyz
87 -0.870681 6 C dxz 42 0.843886 3 C dxz
72 -0.819143 5 C dxz 27 0.792879 2 C dxz
29 0.526679 2 C dyz 74 -0.501277 5 C dyz
44 -0.449166 3 C dyz 89 0.422472 6 C dyz
Vector 104 Occ=0.000000D+00 E= 2.742380D+00
MO Center= -4.6D-01, -2.1D-02, 1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.737881 5 C s 36 -1.896889 3 C s
53 1.827545 4 C py 68 1.365653 5 C py
71 1.089059 5 C dxy 81 -1.034437 6 C s
6 0.985951 1 C s 41 0.869061 3 C dxy
83 -0.870871 6 C py 56 -0.840207 4 C dxy
Vector 105 Occ=0.000000D+00 E= 2.747604D+00
MO Center= -3.3D-01, -6.3D-02, 9.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.407093 5 C s 81 -2.953758 6 C s
21 -2.622637 2 C s 36 2.334939 3 C s
37 -1.691141 3 C px 67 -1.678970 5 C px
82 -1.594492 6 C px 52 1.537041 4 C px
22 -1.407669 2 C px 7 1.087594 1 C px
Vector 106 Occ=0.000000D+00 E= 2.768140D+00
MO Center= -3.6D-01, -1.5D-02, 1.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.649520 4 C s 36 -5.066593 3 C s
6 -4.421169 1 C s 21 4.151022 2 C s
66 -3.821321 5 C s 81 3.827298 6 C s
38 2.795082 3 C py 52 -2.670147 4 C px
23 -2.290532 2 C py 7 -2.206745 1 C px
Vector 107 Occ=0.000000D+00 E= 2.861141D+00
MO Center= -6.4D-01, -5.4D-02, 1.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.714157 1 C py 21 -1.489459 2 C s
11 1.455939 1 C dxy 23 1.249151 2 C py
53 -1.227934 4 C py 36 1.083174 3 C s
86 -1.048314 6 C dxy 26 -1.001771 2 C dxy
82 -0.998869 6 C px 38 -0.908416 3 C py
Vector 108 Occ=0.000000D+00 E= 2.969828D+00
MO Center= 9.7D-01, 5.9D-02, -2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.151436 4 C s 81 4.973105 6 C s
21 4.947153 2 C s 36 -4.870492 3 C s
6 -4.770337 1 C s 66 -4.717757 5 C s
7 -2.811729 1 C px 83 2.591512 6 C py
23 -2.258483 2 C py 68 -2.197991 5 C py
Vector 109 Occ=0.000000D+00 E= 3.129045D+00
MO Center= 2.3D-01, -1.1D-02, -6.2D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.720385 4 C dxy 82 -1.438286 6 C px
67 -1.367946 5 C px 8 1.268033 1 C py
37 1.141247 3 C px 22 1.073910 2 C px
66 0.971001 5 C s 53 -0.944649 4 C py
11 0.826199 1 C dxy 23 0.796100 2 C py
Vector 110 Occ=0.000000D+00 E= 3.445438D+00
MO Center= -3.8D-01, -4.7D-02, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -3.764976 6 C s 6 3.709905 1 C s
21 -3.686216 2 C s 36 3.641936 3 C s
66 3.539456 5 C s 51 -3.471189 4 C s
7 2.080153 1 C px 52 2.033328 4 C px
38 -1.826391 3 C py 83 -1.778984 6 C py
Vector 111 Occ=0.000000D+00 E= 3.966373D+00
MO Center= 2.0D+00, 3.6D-02, -5.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 6.645241 7 O s 52 -3.272414 4 C px
66 -1.958547 5 C s 36 -1.817584 3 C s
105 -1.768324 7 O dzz 103 -1.731196 7 O dyy
100 -1.647834 7 O dxx 21 1.637553 2 C s
81 1.384533 6 C s 47 -1.316798 4 C s
Vector 112 Occ=0.000000D+00 E= 4.129170D+00
MO Center= -9.4D-01, 1.4D-01, 2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.646496 1 C s 17 1.648951 2 C s
77 1.362555 6 C s 32 1.248878 3 C s
10 -0.947676 1 C dxx 15 -0.946135 1 C dzz
30 -0.945916 2 C dzz 28 -0.918462 2 C dyy
25 -0.913448 2 C dxx 62 0.916411 5 C s
Vector 113 Occ=0.000000D+00 E= 4.154327D+00
MO Center= -4.5D-01, -1.5D-01, 1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -1.666655 6 C s 32 1.528669 3 C s
62 -1.465916 5 C s 17 1.274200 2 C s
88 1.049891 6 C dyy 90 1.046851 6 C dzz
43 -0.974590 3 C dyy 85 0.971492 6 C dxx
45 -0.964635 3 C dzz 73 0.945491 5 C dyy
Vector 114 Occ=0.000000D+00 E= 4.219795D+00
MO Center= -1.3D-01, -3.4D-02, 4.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.468749 7 O s 52 -2.075496 4 C px
2 -1.595030 1 C s 62 1.477757 5 C s
6 -1.387707 1 C s 32 1.329912 3 C s
15 1.078417 1 C dzz 13 1.065259 1 C dyy
10 1.055329 1 C dxx 70 -0.951039 5 C dxx
Vector 115 Occ=0.000000D+00 E= 4.365132D+00
MO Center= -4.5D-01, -4.5D-02, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.714315 2 C s 36 -1.696973 3 C s
66 1.670588 5 C s 17 1.481771 2 C s
62 1.487475 5 C s 81 -1.448168 6 C s
77 -1.364230 6 C s 32 -1.329979 3 C s
25 -1.205407 2 C dxx 70 -1.209757 5 C dxx
Vector 116 Occ=0.000000D+00 E= 4.445241D+00
MO Center= -4.3D-01, -6.8D-02, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.838877 7 O s 52 -2.108248 4 C px
6 1.996078 1 C s 47 1.628707 4 C s
2 1.508621 1 C s 55 -1.408636 4 C dxx
13 -1.337571 1 C dyy 58 -1.250329 4 C dyy
81 -1.226222 6 C s 77 -1.103755 6 C s
Vector 117 Occ=0.000000D+00 E= 4.763658D+00
MO Center= -5.2D-02, -1.0D-02, 1.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.276482 3 C s 66 4.187433 5 C s
51 -3.815033 4 C s 21 -3.781592 2 C s
81 -3.765138 6 C s 6 3.478593 1 C s
52 3.085264 4 C px 96 -2.246169 7 O s
38 -1.855527 3 C py 68 1.684593 5 C py
center of mass
--------------
x = 0.04325749 y = -0.01566880 z = -0.00103757
moments of inertia (a.u.)
------------------
319.772691803158 -19.172317812662 18.695293137081
-19.172317812662 683.777210967263 3.350077800995
18.695293137081 3.350077800995 1002.476694771620
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000
1 1 0 0 -0.002032 -0.039676 -0.039676 0.077320
1 0 1 0 0.540767 0.314898 0.314898 -0.089029
1 0 0 1 -0.005078 -0.001434 -0.001434 -0.002210
2 2 0 0 -27.347104 -204.303054 -204.303054 381.259004
2 1 1 0 3.193260 -5.279418 -5.279418 13.752096
2 1 0 1 -0.175727 5.142965 5.142965 -10.461658
2 0 2 0 -25.368348 -109.657693 -109.657693 193.947038
2 0 1 1 -0.152411 0.970288 0.970288 -2.092987
2 0 0 2 -32.718202 -16.510242 -16.510242 0.302282
Line search:
step= 1.00 grad=-5.5D-04 hess= 3.1D-04 energy= -307.107893 mode=downhill
new step= 0.88 predicted energy= -307.107897
--------
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 -1.84662409 -0.10896989 0.05105302
2 C 6.0000 -1.21268998 1.12940247 0.02287801
3 C 6.0000 0.17655666 1.21190807 -0.01554941
4 C 6.0000 0.93830286 0.04357263 -0.02578838
5 C 6.0000 0.31198948 -1.20218635 0.00219112
6 C 6.0000 -1.07518353 -1.27037298 0.04039065
7 O 8.0000 2.29744096 0.05607422 -0.06275559
8 H 1.0000 -2.93013839 -0.16977447 0.08108351
9 H 1.0000 -1.79970207 2.04365226 0.03061897
10 H 1.0000 0.66839856 2.18266449 -0.03770988
11 H 1.0000 0.92372829 -2.09862706 -0.00662075
12 H 1.0000 -1.55841006 -2.24327040 0.06203361
13 H 1.0000 2.59846540 0.97513630 -0.07943869
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 271.6048714125
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0679880628 -0.0784263358 -0.0019423943
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
O 6-31G* 6 15 3s2p1d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 117
number of shells: 54
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 12.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 613
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=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 50.5
Time prior to 1st pass: 50.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244404
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -307.1078957122 -5.79D+02 3.45D-05 1.08D-05 53.5
d= 0,ls=0.0,diis 2 -307.1078973932 -1.68D-06 1.15D-05 8.60D-07 56.6
d= 0,ls=0.0,diis 3 -307.1078973520 4.12D-08 7.56D-06 1.17D-06 59.7
Total DFT energy = -307.107897351984
One electron energy = -953.561013282888
Coulomb energy = 417.865468579917
Exchange-Corr. energy = -43.017224061546
Nuclear repulsion energy = 271.604871412533
Numeric. integr. density = 50.000009327281
Total iterative time = 9.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.925459D+01
MO Center= 2.3D+00, 5.6D-02, -6.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.992990 7 O s 92 0.025169 7 O s
Vector 2 Occ=2.000000D+00 E=-1.029576D+01
MO Center= 9.4D-01, 4.4D-02, -2.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.993389 4 C s 47 0.046218 4 C s
Vector 3 Occ=2.000000D+00 E=-1.023950D+01
MO Center= -1.2D+00, 1.1D+00, 2.3D-02, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.987775 2 C s 31 0.099719 3 C s
17 0.046202 2 C s 1 0.028717 1 C s
Vector 4 Occ=2.000000D+00 E=-1.023739D+01
MO Center= -1.1D+00, -1.3D+00, 4.0D-02, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.991743 6 C s 77 0.046430 6 C s
61 0.040995 5 C s 1 0.035273 1 C s
Vector 5 Occ=2.000000D+00 E=-1.023651D+01
MO Center= 1.6D-01, 1.2D+00, -1.5D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.988206 3 C s 16 -0.100170 2 C s
32 0.046563 3 C s
Vector 6 Occ=2.000000D+00 E=-1.023001D+01
MO Center= 3.1D-01, -1.2D+00, 2.3D-03, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.992309 5 C s 62 0.046739 5 C s
76 -0.040995 6 C s
Vector 7 Occ=2.000000D+00 E=-1.022914D+01
MO Center= -1.8D+00, -1.1D-01, 5.1D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992116 1 C s 2 0.046613 1 C s
76 -0.036445 6 C s 16 -0.029331 2 C s
Vector 8 Occ=2.000000D+00 E=-1.090420D+00
MO Center= 2.1D+00, 1.9D-01, -5.8D-02, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.458995 7 O s 92 0.441021 7 O s
91 -0.201334 7 O s 47 0.153211 4 C s
116 0.120963 13 H s 48 0.115557 4 C px
94 0.084713 7 O py 46 -0.082689 4 C s
93 -0.079590 7 O px 52 -0.056227 4 C px
Vector 9 Occ=2.000000D+00 E=-8.723686D-01
MO Center= -4.5D-01, -8.8D-03, 1.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.181535 2 C s 77 0.177727 6 C s
2 0.176779 1 C s 32 0.173293 3 C s
62 0.169201 5 C s 47 0.149716 4 C s
21 0.125122 2 C s 81 0.120890 6 C s
6 0.109515 1 C s 66 0.103874 5 C s
Vector 10 Occ=2.000000D+00 E=-7.686005D-01
MO Center= -3.4D-01, -1.1D-02, 9.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.233621 5 C s 17 0.220316 2 C s
32 0.209162 3 C s 77 -0.195024 6 C s
66 -0.177620 5 C s 21 0.175064 2 C s
36 0.165805 3 C s 81 -0.149712 6 C s
49 0.137663 4 C py 61 0.121088 5 C s
Vector 11 Occ=2.000000D+00 E=-7.567313D-01
MO Center= -3.5D-01, -1.3D-02, 9.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.248479 1 C s 47 -0.235027 4 C s
6 0.193169 1 C s 51 -0.169959 4 C s
32 -0.156495 3 C s 77 0.147086 6 C s
1 -0.128789 1 C s 81 0.116545 6 C s
46 0.115911 4 C s 96 0.115681 7 O s
Vector 12 Occ=2.000000D+00 E=-6.409076D-01
MO Center= 1.8D-01, 7.5D-02, -5.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.189857 4 C py 94 0.188747 7 O py
77 0.180967 6 C s 32 0.171357 3 C s
93 0.165458 7 O px 63 -0.160690 5 C px
36 0.152411 3 C s 4 -0.139461 1 C py
81 0.139392 6 C s 18 0.127884 2 C px
Vector 13 Occ=2.000000D+00 E=-6.171483D-01
MO Center= -2.1D-01, -2.1D-03, 5.6D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.185612 5 C s 17 0.181436 2 C s
93 0.179370 7 O px 33 -0.177755 3 C px
78 0.175898 6 C px 47 -0.165973 4 C s
2 -0.160128 1 C s 66 0.146529 5 C s
21 0.138477 2 C s 49 -0.131825 4 C py
Vector 14 Occ=2.000000D+00 E=-5.581416D-01
MO Center= 3.4D-01, 7.1D-02, -9.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.245714 4 C px 93 -0.239985 7 O px
94 -0.195807 7 O py 34 0.190600 3 C py
19 0.165147 2 C py 79 -0.148381 6 C py
116 -0.141514 13 H s 64 -0.138884 5 C py
114 0.129938 12 H s 97 -0.123369 7 O px
Vector 15 Occ=2.000000D+00 E=-5.107000D-01
MO Center= -4.6D-01, -2.9D-02, 1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.246942 1 C px 33 -0.202797 3 C px
18 0.176953 2 C px 94 -0.176592 7 O py
106 -0.170936 8 H s 66 -0.164219 5 C s
96 0.146162 7 O s 112 -0.140840 11 H s
64 0.125580 5 C py 62 -0.113351 5 C s
Vector 16 Occ=2.000000D+00 E=-4.772788D-01
MO Center= -1.1D-02, 1.8D-01, -1.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.209602 4 C py 18 -0.202980 2 C px
93 -0.201451 7 O px 4 0.185358 1 C py
63 -0.185668 5 C px 34 -0.170711 3 C py
94 0.148109 7 O py 78 0.144100 6 C px
79 -0.144431 6 C py 97 -0.130275 7 O px
Vector 17 Occ=2.000000D+00 E=-4.476410D-01
MO Center= -5.6D-01, -7.3D-02, 1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.246738 2 C py 64 0.210291 5 C py
48 -0.182894 4 C px 3 -0.175093 1 C px
78 -0.171639 6 C px 51 0.159435 4 C s
79 -0.153320 6 C py 108 0.143314 9 H s
114 0.143371 12 H s 93 0.139709 7 O px
Vector 18 Occ=2.000000D+00 E=-4.326104D-01
MO Center= -3.7D-01, -4.9D-02, 1.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.222317 3 C py 64 0.221415 5 C py
79 0.217614 6 C py 19 0.194923 2 C py
18 -0.168552 2 C px 63 -0.158388 5 C px
112 -0.151452 11 H s 108 0.142430 9 H s
110 0.138288 10 H s 33 0.134453 3 C px
Vector 19 Occ=2.000000D+00 E=-4.210550D-01
MO Center= 1.2D+00, 4.9D-02, -3.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.413049 7 O pz 50 0.305871 4 C pz
99 0.283060 7 O pz 54 0.162770 4 C pz
35 0.159596 3 C pz 65 0.155199 5 C pz
20 0.099120 2 C pz 80 0.096461 6 C pz
39 0.094061 3 C pz 69 0.083088 5 C pz
Vector 20 Occ=2.000000D+00 E=-3.997815D-01
MO Center= 8.0D-01, -2.9D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.359042 7 O py 96 -0.225069 7 O s
98 0.225293 7 O py 63 0.215498 5 C px
93 -0.201840 7 O px 78 -0.198793 6 C px
4 -0.176498 1 C py 36 -0.172034 3 C s
3 0.156423 1 C px 97 -0.154938 7 O px
Vector 21 Occ=2.000000D+00 E=-3.684498D-01
MO Center= -8.7D-01, -1.9D-02, 2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.268227 1 C px 18 -0.250840 2 C px
33 0.239347 3 C px 78 -0.220783 6 C px
63 0.210946 5 C px 106 -0.199224 8 H s
107 -0.197290 8 H s 93 0.179017 7 O px
97 0.126517 7 O px 111 0.124373 10 H s
Vector 22 Occ=2.000000D+00 E=-3.466291D-01
MO Center= -9.4D-02, -3.5D-02, 3.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.274001 4 C py 4 -0.224592 1 C py
64 -0.218857 5 C py 79 0.219944 6 C py
19 0.207040 2 C py 34 -0.206901 3 C py
94 -0.180260 7 O py 109 0.162371 9 H s
113 0.161923 11 H s 108 0.153486 9 H s
Vector 23 Occ=2.000000D+00 E=-3.457428D-01
MO Center= -8.9D-02, 1.4D-04, 2.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.360192 7 O pz 99 0.271636 7 O pz
5 -0.258014 1 C pz 20 -0.233872 2 C pz
80 -0.225278 6 C pz 9 -0.157184 1 C pz
24 -0.149396 2 C pz 35 -0.142291 3 C pz
84 -0.142956 6 C pz 65 -0.131033 5 C pz
Vector 24 Occ=2.000000D+00 E=-2.601308D-01
MO Center= -4.3D-01, -4.7D-02, 1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301256 3 C pz 80 -0.298225 6 C pz
65 -0.288308 5 C pz 20 0.277694 2 C pz
39 0.227239 3 C pz 84 -0.214735 6 C pz
69 -0.210750 5 C pz 24 0.198525 2 C pz
59 0.036960 4 C dyz 14 0.032746 1 C dyz
Vector 25 Occ=2.000000D+00 E=-2.288200D-01
MO Center= 6.4D-02, -1.0D-02, -1.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.317142 7 O pz 5 0.310269 1 C pz
50 -0.277549 4 C pz 99 0.266342 7 O pz
9 0.241787 1 C pz 65 -0.221222 5 C pz
35 -0.202950 3 C pz 69 -0.177311 5 C pz
39 -0.169727 3 C pz 54 -0.170226 4 C pz
Vector 26 Occ=0.000000D+00 E= 6.848559D-03
MO Center= -4.7D-01, -3.1D-02, 1.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.439941 2 C pz 39 -0.428585 3 C pz
69 0.425671 5 C pz 84 -0.423272 6 C pz
20 0.318511 2 C pz 80 -0.311502 6 C pz
65 0.308465 5 C pz 35 -0.302018 3 C pz
59 -0.057820 4 C dyz 14 0.053644 1 C dyz
Vector 27 Occ=0.000000D+00 E= 2.370933D-02
MO Center= -4.1D-01, -3.5D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.510869 1 C pz 54 0.468116 4 C pz
50 0.402777 4 C pz 5 0.354567 1 C pz
84 -0.280910 6 C pz 24 -0.272689 2 C pz
39 -0.205577 3 C pz 80 -0.202785 6 C pz
99 -0.203245 7 O pz 69 -0.196703 5 C pz
Vector 28 Occ=0.000000D+00 E= 8.397280D-02
MO Center= 2.3D+00, 1.3D+00, -7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.330269 13 H s 96 -1.005915 7 O s
111 0.681142 10 H s 38 -0.655086 3 C py
98 -0.460358 7 O py 51 -0.374368 4 C s
52 0.327058 4 C px 94 -0.278383 7 O py
107 0.197218 8 H s 53 -0.181259 4 C py
Vector 29 Occ=0.000000D+00 E= 1.044767D-01
MO Center= -7.9D-01, 1.3D-01, 2.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -0.855228 9 H s 21 0.794864 2 C s
111 -0.796484 10 H s 115 -0.782523 12 H s
107 -0.765214 8 H s 81 0.728250 6 C s
113 -0.685845 11 H s 6 0.489870 1 C s
36 0.459345 3 C s 7 -0.348892 1 C px
Vector 30 Occ=0.000000D+00 E= 1.582558D-01
MO Center= -5.7D-01, -2.7D-03, 1.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -1.158734 12 H s 111 1.130125 10 H s
36 -0.946621 3 C s 109 0.885856 9 H s
81 0.870959 6 C s 21 -0.806166 2 C s
113 -0.789410 11 H s 107 -0.546681 8 H s
66 0.532693 5 C s 83 -0.497993 6 C py
Vector 31 Occ=0.000000D+00 E= 1.702545D-01
MO Center= -8.6D-01, -6.7D-02, 2.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.371247 1 C s 113 1.280095 11 H s
107 -1.192233 8 H s 109 -0.960178 9 H s
111 0.921012 10 H s 66 -0.686371 5 C s
23 0.680056 2 C py 67 -0.606255 5 C px
38 -0.569962 3 C py 68 0.569792 5 C py
Vector 32 Occ=0.000000D+00 E= 1.824991D-01
MO Center= -3.4D-01, -4.8D-02, 9.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.565932 5 C pz 39 0.556739 3 C pz
54 -0.559495 4 C pz 84 -0.546698 6 C pz
9 0.537388 1 C pz 24 -0.539344 2 C pz
50 -0.369347 4 C pz 65 0.288619 5 C pz
35 0.280486 3 C pz 80 -0.276162 6 C pz
Vector 33 Occ=0.000000D+00 E= 2.037413D-01
MO Center= -7.1D-01, -1.8D+00, 3.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.724448 12 H s 113 -1.517972 11 H s
68 -1.220295 5 C py 36 -1.210576 3 C s
81 -1.189686 6 C s 21 1.091246 2 C s
83 1.081847 6 C py 107 -0.805940 8 H s
51 0.740789 4 C s 7 -0.679270 1 C px
Vector 34 Occ=0.000000D+00 E= 2.045096D-01
MO Center= -1.6D+00, 1.1D+00, 3.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.670844 9 H s 107 -1.441310 8 H s
66 -1.338919 5 C s 111 -1.175346 10 H s
7 -1.110000 1 C px 38 1.042620 3 C py
51 0.980033 4 C s 23 -0.951170 2 C py
21 -0.871565 2 C s 22 0.808481 2 C px
Vector 35 Occ=0.000000D+00 E= 2.575766D-01
MO Center= 3.7D-01, 3.3D-01, -1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.781987 4 C s 6 1.762454 1 C s
36 -1.171953 3 C s 7 0.976937 1 C px
21 -0.881497 2 C s 23 0.873765 2 C py
83 -0.830147 6 C py 52 0.797098 4 C px
96 -0.771146 7 O s 81 -0.711785 6 C s
Vector 36 Occ=0.000000D+00 E= 3.110319D-01
MO Center= 3.4D-01, -2.0D-01, -7.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.429226 4 C s 68 -1.726728 5 C py
52 -1.697508 4 C px 66 -1.459708 5 C s
7 1.050802 1 C px 81 -1.028554 6 C s
38 0.991270 3 C py 53 -0.933312 4 C py
107 0.867419 8 H s 21 -0.757993 2 C s
Vector 37 Occ=0.000000D+00 E= 3.156136D-01
MO Center= -1.1D+00, -2.7D-02, 2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.482025 2 C s 81 -2.313628 6 C s
8 -1.712416 1 C py 37 1.530952 3 C px
67 -1.405147 5 C px 83 -1.098205 6 C py
23 -0.973372 2 C py 113 0.838877 11 H s
53 -0.758035 4 C py 111 -0.680118 10 H s
Vector 38 Occ=0.000000D+00 E= 3.552469D-01
MO Center= -5.2D-01, -2.8D-01, 1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.182163 1 C s 66 -2.031835 5 C s
82 2.022367 6 C px 51 -2.004225 4 C s
67 1.605828 5 C px 37 1.508802 3 C px
96 1.033310 7 O s 23 1.009361 2 C py
52 -0.898248 4 C px 21 0.873675 2 C s
Vector 39 Occ=0.000000D+00 E= 3.671141D-01
MO Center= -1.2D-01, 2.9D-01, 8.3D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.755173 3 C s 66 -1.825670 5 C s
22 -1.730323 2 C px 53 -1.628632 4 C py
38 -1.191621 3 C py 52 1.149161 4 C px
8 -1.021375 1 C py 6 -0.972214 1 C s
82 0.870767 6 C px 96 -0.696889 7 O s
Vector 40 Occ=0.000000D+00 E= 4.962116D-01
MO Center= -3.6D-01, -1.6D-02, 9.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.286019 3 C px 8 2.085064 1 C py
68 -1.515083 5 C py 53 -1.495121 4 C py
67 -1.456569 5 C px 22 1.378383 2 C px
83 1.008037 6 C py 82 -0.901948 6 C px
66 -0.804013 5 C s 21 0.759154 2 C s
Vector 41 Occ=0.000000D+00 E= 5.309892D-01
MO Center= 1.7D-01, -1.5D-01, -3.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.844090 3 C s 66 3.778561 5 C s
52 3.620085 4 C px 81 -3.589632 6 C s
21 -3.533378 2 C s 6 3.339236 1 C s
51 -2.531516 4 C s 7 2.476844 1 C px
38 -2.478108 3 C py 83 -2.271677 6 C py
Vector 42 Occ=0.000000D+00 E= 5.443375D-01
MO Center= -4.0D-01, 3.6D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.473354 3 C pz 65 0.421863 5 C pz
20 0.418826 2 C pz 5 0.410395 1 C pz
50 0.409546 4 C pz 80 0.404021 6 C pz
54 -0.346709 4 C pz 39 -0.330515 3 C pz
24 -0.305355 2 C pz 84 -0.299026 6 C pz
Vector 43 Occ=0.000000D+00 E= 5.586943D-01
MO Center= -3.1D-01, -2.0D-02, 8.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.488111 4 C s 81 1.109446 6 C s
21 1.095849 2 C s 23 -0.776512 2 C py
83 0.612730 6 C py 6 -0.556595 1 C s
52 -0.505255 4 C px 82 0.501044 6 C px
7 -0.483887 1 C px 32 -0.469521 3 C s
Vector 44 Occ=0.000000D+00 E= 5.872680D-01
MO Center= -4.0D-01, 1.6D-01, 9.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.770591 6 C px 53 2.481144 4 C py
67 2.467613 5 C px 8 -2.313397 1 C py
22 -2.120190 2 C px 23 -2.004652 2 C py
37 -1.940227 3 C px 38 1.598177 3 C py
68 1.056711 5 C py 83 -0.960569 6 C py
Vector 45 Occ=0.000000D+00 E= 6.155329D-01
MO Center= -6.5D-01, 8.3D-02, 1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.077188 4 C s 21 1.022947 2 C s
81 1.021084 6 C s 38 1.009985 3 C py
82 0.931127 6 C px 7 -0.652116 1 C px
36 -0.591791 3 C s 68 -0.558165 5 C py
66 -0.541695 5 C s 37 -0.476310 3 C px
Vector 46 Occ=0.000000D+00 E= 6.200094D-01
MO Center= -4.2D-01, -4.4D-02, 1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.653303 3 C pz 35 0.625401 3 C pz
80 -0.590584 6 C pz 84 0.579075 6 C pz
65 -0.410015 5 C pz 69 0.403458 5 C pz
20 0.344107 2 C pz 24 -0.326153 2 C pz
5 -0.224222 1 C pz 9 0.213439 1 C pz
Vector 47 Occ=0.000000D+00 E= 6.256458D-01
MO Center= -5.6D-01, 7.8D-03, 1.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.579179 1 C pz 9 -0.565307 1 C pz
24 -0.530709 2 C pz 20 0.503298 2 C pz
69 0.498871 5 C pz 65 -0.488105 5 C pz
50 -0.458134 4 C pz 54 0.447522 4 C pz
39 0.215982 3 C pz 35 -0.176592 3 C pz
Vector 48 Occ=0.000000D+00 E= 6.331387D-01
MO Center= -1.7D+00, 1.2D-01, 4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.692007 2 C s 81 0.620338 6 C s
106 -0.464028 8 H s 82 -0.458624 6 C px
2 -0.444544 1 C s 78 0.420287 6 C px
17 -0.405103 2 C s 18 0.406704 2 C px
23 -0.344205 2 C py 22 -0.325552 2 C px
Vector 49 Occ=0.000000D+00 E= 6.373077D-01
MO Center= 2.8D-01, -2.4D-02, -7.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.565138 1 C s 7 1.296172 1 C px
51 -1.293418 4 C s 21 -1.267653 2 C s
22 -1.227726 2 C px 81 -1.147461 6 C s
83 -1.150936 6 C py 36 0.914916 3 C s
66 0.829279 5 C s 37 -0.778072 3 C px
Vector 50 Occ=0.000000D+00 E= 6.394695D-01
MO Center= -7.3D-01, -4.1D-01, 2.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.008581 6 C s 8 -0.713543 1 C py
37 0.686417 3 C px 21 0.674498 2 C s
36 -0.671725 3 C s 7 -0.662674 1 C px
6 -0.637856 1 C s 51 0.621081 4 C s
23 -0.571348 2 C py 4 0.543239 1 C py
Vector 51 Occ=0.000000D+00 E= 6.622830D-01
MO Center= 4.4D-01, 8.9D-02, -1.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.073977 4 C py 8 -1.544809 1 C py
82 1.074902 6 C px 67 0.953963 5 C px
22 -0.774921 2 C px 23 -0.754011 2 C py
21 0.636662 2 C s 37 -0.636973 3 C px
38 0.638681 3 C py 68 0.460719 5 C py
Vector 52 Occ=0.000000D+00 E= 6.870510D-01
MO Center= -5.0D-01, -6.6D-02, 1.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.977755 2 C pz 69 0.932247 5 C pz
84 -0.831123 6 C pz 39 -0.810446 3 C pz
20 -0.595980 2 C pz 65 -0.576582 5 C pz
80 0.519662 6 C pz 35 0.479438 3 C pz
9 -0.171692 1 C pz 5 0.109133 1 C pz
Vector 53 Occ=0.000000D+00 E= 6.976429D-01
MO Center= -6.0D-01, -9.0D-02, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.105763 1 C pz 54 0.995680 4 C pz
84 -0.754107 6 C pz 5 -0.644569 1 C pz
50 -0.576368 4 C pz 24 -0.532921 2 C pz
39 -0.497728 3 C pz 80 0.450803 6 C pz
20 0.315308 2 C pz 35 0.286917 3 C pz
Vector 54 Occ=0.000000D+00 E= 7.753234D-01
MO Center= 1.9D+00, 1.6D-01, -5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.302594 4 C px 67 -2.167717 5 C px
21 -1.732211 2 C s 81 -1.620288 6 C s
37 -1.558579 3 C px 36 1.435255 3 C s
96 -1.320144 7 O s 38 -1.161577 3 C py
82 -1.159260 6 C px 97 1.058074 7 O px
Vector 55 Occ=0.000000D+00 E= 7.807097D-01
MO Center= -2.4D-01, -3.7D-02, 5.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.441507 4 C pz 69 -1.263053 5 C pz
39 -1.246623 3 C pz 84 1.111400 6 C pz
9 -1.105457 1 C pz 24 1.099765 2 C pz
50 -0.543271 4 C pz 65 0.453147 5 C pz
35 0.440553 3 C pz 5 0.412703 1 C pz
Vector 56 Occ=0.000000D+00 E= 8.613379D-01
MO Center= -3.3D-01, 5.2D-01, 4.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.206429 3 C py 23 -1.836766 2 C py
111 -1.805896 10 H s 83 -1.642526 6 C py
109 1.505793 9 H s 67 -1.408832 5 C px
22 1.363756 2 C px 37 1.341483 3 C px
115 -1.284403 12 H s 68 1.249571 5 C py
Vector 57 Occ=0.000000D+00 E= 8.640345D-01
MO Center= -8.7D-01, -1.9D-01, 2.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.780640 1 C px 83 -3.125075 6 C py
81 -2.873080 6 C s 21 -2.785812 2 C s
6 2.583258 1 C s 23 2.473646 2 C py
66 2.470065 5 C s 36 2.041003 3 C s
68 2.029647 5 C py 22 -1.995902 2 C px
Vector 58 Occ=0.000000D+00 E= 8.750226D-01
MO Center= -1.1D+00, 2.8D-01, 2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.916074 1 C px 107 1.689781 8 H s
23 1.368383 2 C py 111 -1.344919 10 H s
67 1.273878 5 C px 52 -1.196688 4 C px
37 1.185912 3 C px 68 -1.088871 5 C py
38 1.036911 3 C py 113 -0.996737 11 H s
Vector 59 Occ=0.000000D+00 E= 8.883985D-01
MO Center= -4.0D-01, -3.6D-01, 1.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.567480 11 H s 67 1.460947 5 C px
83 -1.168912 6 C py 109 1.130519 9 H s
68 -1.053914 5 C py 36 -1.016327 3 C s
115 -0.988535 12 H s 23 -0.900881 2 C py
7 0.738072 1 C px 81 0.727012 6 C s
Vector 60 Occ=0.000000D+00 E= 9.188787D-01
MO Center= 9.4D-01, 2.1D-01, -2.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.878964 4 C s 6 -2.215986 1 C s
37 -2.070044 3 C px 23 -1.641092 2 C py
68 -1.584179 5 C py 21 -1.480571 2 C s
83 1.390170 6 C py 22 -1.289203 2 C px
38 1.159242 3 C py 81 -1.143173 6 C s
Vector 61 Occ=0.000000D+00 E= 9.503323D-01
MO Center= -1.1D+00, -2.4D-01, 3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.302609 6 C s 21 1.290089 2 C s
51 1.196080 4 C s 68 -1.114017 5 C py
107 -1.057109 8 H s 113 -1.039422 11 H s
115 -1.034895 12 H s 109 -0.951996 9 H s
52 -0.915070 4 C px 38 0.889590 3 C py
Vector 62 Occ=0.000000D+00 E= 9.560547D-01
MO Center= 2.8D-01, -6.0D-01, -2.2D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.270998 6 C px 8 -2.869338 1 C py
67 2.042735 5 C px 53 2.021881 4 C py
6 1.788871 1 C s 68 1.667720 5 C py
51 -1.622629 4 C s 83 -1.597909 6 C py
66 -1.397787 5 C s 22 -1.264920 2 C px
Vector 63 Occ=0.000000D+00 E= 9.778142D-01
MO Center= -9.4D-01, 1.9D-01, 2.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.560217 1 C py 81 3.168200 6 C s
21 -2.815450 2 C s 36 -2.812393 3 C s
22 2.575716 2 C px 66 1.676992 5 C s
53 1.628673 4 C py 6 1.506312 1 C s
23 1.469464 2 C py 82 -1.276626 6 C px
Vector 64 Occ=0.000000D+00 E= 9.801169D-01
MO Center= 2.2D+00, 6.0D-02, -6.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.246824 7 O pz 54 -0.919646 4 C pz
95 -0.914590 7 O pz 39 0.298720 3 C pz
50 0.271507 4 C pz 69 0.271025 5 C pz
44 0.105626 3 C dyz 9 0.092779 1 C pz
74 -0.093223 5 C dyz 102 0.064799 7 O dxz
Vector 65 Occ=0.000000D+00 E= 1.011942D+00
MO Center= 1.6D-03, 3.8D-01, -3.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.407322 4 C py 37 -3.876629 3 C px
22 -3.310272 2 C px 67 3.253129 5 C px
38 3.060691 3 C py 68 2.731416 5 C py
82 2.272258 6 C px 81 2.165199 6 C s
8 -2.131590 1 C py 21 -2.012391 2 C s
Vector 66 Occ=0.000000D+00 E= 1.058500D+00
MO Center= 5.7D-01, 4.1D-02, -1.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.966460 1 C s 36 -2.173197 3 C s
51 2.113448 4 C s 81 -1.928876 6 C s
82 1.902202 6 C px 8 -1.459100 1 C py
37 -1.336983 3 C px 66 -1.130162 5 C s
53 1.060669 4 C py 96 -1.000999 7 O s
Vector 67 Occ=0.000000D+00 E= 1.118130D+00
MO Center= -4.8D-01, -1.1D-01, 1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.843065 1 C s 66 -2.820276 5 C s
82 1.556434 6 C px 51 1.417003 4 C s
23 1.388731 2 C py 36 -1.354137 3 C s
52 -1.261877 4 C px 22 1.145887 2 C px
83 -1.144484 6 C py 7 -1.125818 1 C px
Vector 68 Occ=0.000000D+00 E= 1.133534D+00
MO Center= -3.9D-01, 1.7D-01, 9.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.786760 2 C s 66 2.928609 5 C s
81 -2.556414 6 C s 36 -2.218330 3 C s
8 -1.791417 1 C py 51 -1.134365 4 C s
53 1.108792 4 C py 68 1.083873 5 C py
62 -1.041827 5 C s 37 0.894891 3 C px
Vector 69 Occ=0.000000D+00 E= 1.195884D+00
MO Center= -5.5D-01, 3.9D-02, 1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.939538 5 C py 38 1.928877 3 C py
83 1.732818 6 C py 51 1.691680 4 C s
81 -1.693778 6 C s 21 -1.122721 2 C s
53 -1.058336 4 C py 36 1.017960 3 C s
52 -1.002655 4 C px 23 -0.986394 2 C py
Vector 70 Occ=0.000000D+00 E= 1.224556D+00
MO Center= 3.6D-01, -3.3D-01, -6.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.341385 4 C py 66 4.827211 5 C s
36 -4.237340 3 C s 67 2.771031 5 C px
37 -2.459933 3 C px 23 -1.254341 2 C py
113 -0.855677 11 H s 38 0.783513 3 C py
52 -0.786496 4 C px 77 0.759469 6 C s
Vector 71 Occ=0.000000D+00 E= 1.254483D+00
MO Center= -3.1D-01, -1.7D-02, 8.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.654282 4 C dyz 14 0.538232 1 C dyz
42 0.521940 3 C dxz 87 0.493599 6 C dxz
72 -0.475704 5 C dxz 27 -0.472311 2 C dxz
74 -0.335696 5 C dyz 29 -0.293174 2 C dyz
44 -0.287308 3 C dyz 89 -0.243558 6 C dyz
Vector 72 Occ=0.000000D+00 E= 1.291330D+00
MO Center= 1.6D+00, -1.3D-01, -4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.460012 4 C py 66 1.978659 5 C s
36 -1.744347 3 C s 98 -1.714499 7 O py
37 -1.273728 3 C px 52 -1.007641 4 C px
97 -0.967635 7 O px 7 -0.930401 1 C px
81 -0.885745 6 C s 117 0.635819 13 H s
Vector 73 Occ=0.000000D+00 E= 1.363200D+00
MO Center= 8.9D-01, 3.8D-02, -2.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.926441 4 C dxz 102 -0.712444 7 O dxz
44 0.537787 3 C dyz 74 -0.501868 5 C dyz
89 -0.314133 6 C dyz 12 -0.303102 1 C dxz
29 0.276418 2 C dyz 99 -0.253350 7 O pz
54 0.240717 4 C pz 27 -0.149943 2 C dxz
Vector 74 Occ=0.000000D+00 E= 1.395362D+00
MO Center= -3.8D-01, 2.4D-02, 1.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.233229 4 C s 7 3.395529 1 C px
36 -3.351460 3 C s 52 -2.980050 4 C px
38 2.017592 3 C py 53 1.719012 4 C py
68 -1.678898 5 C py 6 1.667727 1 C s
67 1.348533 5 C px 66 -1.256034 5 C s
Vector 75 Occ=0.000000D+00 E= 1.451618D+00
MO Center= -5.1D-01, -7.4D-03, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.596687 2 C dxz 12 0.586578 1 C dxz
87 0.580363 6 C dxz 42 -0.519757 3 C dxz
29 -0.516155 2 C dyz 72 -0.513018 5 C dxz
89 0.479860 6 C dyz 57 0.415745 4 C dxz
102 -0.408101 7 O dxz 20 -0.105391 2 C pz
Vector 76 Occ=0.000000D+00 E= 1.466014D+00
MO Center= -4.3D-01, -7.6D-02, 1.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.684628 3 C s 38 -3.467413 3 C py
66 -3.269959 5 C s 83 3.193028 6 C py
81 3.014445 6 C s 23 2.873317 2 C py
68 -2.814362 5 C py 21 -2.601322 2 C s
67 1.687169 5 C px 22 -1.670227 2 C px
Vector 77 Occ=0.000000D+00 E= 1.475721D+00
MO Center= -2.5D-01, -2.1D-02, 3.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.790374 4 C dyz 14 0.742323 1 C dyz
74 0.581607 5 C dyz 44 0.543537 3 C dyz
29 -0.412665 2 C dyz 89 -0.395023 6 C dyz
104 -0.327557 7 O dyz 27 -0.324643 2 C dxz
87 0.244791 6 C dxz 84 0.111432 6 C pz
Vector 78 Occ=0.000000D+00 E= 1.500992D+00
MO Center= -1.0D+00, -8.5D-02, 2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.960346 1 C dxz 42 0.561459 3 C dxz
72 0.536906 5 C dxz 89 0.496065 6 C dyz
87 -0.475346 6 C dxz 29 -0.465657 2 C dyz
27 -0.424788 2 C dxz 57 0.181436 4 C dxz
5 -0.172679 1 C pz 54 -0.161456 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.520948D+00
MO Center= -6.4D-01, -1.0D-01, 1.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.744711 6 C dyz 29 0.699425 2 C dyz
72 -0.554771 5 C dxz 44 0.529367 3 C dyz
74 0.485470 5 C dyz 27 -0.443833 2 C dxz
42 0.438971 3 C dxz 87 0.425699 6 C dxz
14 -0.344669 1 C dyz 80 -0.135844 6 C pz
Vector 80 Occ=0.000000D+00 E= 1.692669D+00
MO Center= 3.4D-01, 7.5D-02, -9.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 4.368093 7 O s 6 3.159122 1 C s
52 -2.778350 4 C px 51 -2.250018 4 C s
7 2.087418 1 C px 23 1.936410 2 C py
36 1.820337 3 C s 83 -1.613321 6 C py
81 -1.536850 6 C s 21 -1.520774 2 C s
Vector 81 Occ=0.000000D+00 E= 1.740709D+00
MO Center= 2.1D+00, 4.7D-02, -5.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.651095 7 O dyz 44 0.357852 3 C dyz
74 0.282441 5 C dyz 14 0.158626 1 C dyz
42 -0.145900 3 C dxz 72 0.105342 5 C dxz
39 -0.104528 3 C pz 69 0.084594 5 C pz
99 -0.063187 7 O pz 65 -0.053120 5 C pz
Vector 82 Occ=0.000000D+00 E= 1.785032D+00
MO Center= 9.6D-02, 1.8D-01, -4.2D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.060152 3 C s 51 -2.624488 4 C s
6 2.488297 1 C s 21 -2.449592 2 C s
81 -2.403217 6 C s 53 -2.076778 4 C py
23 1.813895 2 C py 7 1.801432 1 C px
38 -1.175654 3 C py 83 -1.054181 6 C py
Vector 83 Occ=0.000000D+00 E= 1.809489D+00
MO Center= -5.1D-02, -1.5D-01, 2.8D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -4.475279 4 C s 6 4.284527 1 C s
81 -4.220047 6 C s 66 4.166713 5 C s
21 -3.927570 2 C s 7 2.954108 1 C px
83 -2.813445 6 C py 36 2.464490 3 C s
23 2.067495 2 C py 68 1.790751 5 C py
Vector 84 Occ=0.000000D+00 E= 1.867511D+00
MO Center= 2.9D-01, 1.5D-05, -7.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -2.263507 7 O s 52 2.098676 4 C px
51 0.903134 4 C s 36 0.767427 3 C s
97 0.630339 7 O px 67 -0.583542 5 C px
71 -0.521564 5 C dxy 41 0.489258 3 C dxy
37 -0.485179 3 C px 26 -0.468577 2 C dxy
Vector 85 Occ=0.000000D+00 E= 1.917010D+00
MO Center= -1.8D-01, -1.7D-02, 5.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -8.728423 3 C s 21 8.528077 2 C s
81 8.539650 6 C s 66 -7.960594 5 C s
6 -7.419308 1 C s 51 6.643278 4 C s
52 -6.404078 4 C px 7 -5.154277 1 C px
38 4.784537 3 C py 68 -4.031255 5 C py
Vector 86 Occ=0.000000D+00 E= 1.945015D+00
MO Center= 4.7D-01, -2.3D-02, -1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.779375 5 C s 53 3.278065 4 C py
51 -2.307519 4 C s 21 -2.195323 2 C s
6 2.048614 1 C s 81 -1.834872 6 C s
37 -1.810084 3 C px 68 1.671367 5 C py
83 -1.452264 6 C py 7 1.302253 1 C px
Vector 87 Occ=0.000000D+00 E= 1.990131D+00
MO Center= -5.4D-01, -2.9D-02, 1.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.788724 1 C s 51 -4.685283 4 C s
21 -4.402014 2 C s 66 4.224019 5 C s
36 3.835058 3 C s 81 -3.655789 6 C s
52 3.078370 4 C px 38 -2.850865 3 C py
68 2.654541 5 C py 83 -2.591281 6 C py
Vector 88 Occ=0.000000D+00 E= 1.991105D+00
MO Center= 6.3D-01, 5.0D-02, -1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.007963 3 C dyz 102 1.007094 7 O dxz
74 -0.965025 5 C dyz 54 0.716423 4 C pz
12 0.485202 1 C dxz 39 -0.395969 3 C pz
69 -0.374935 5 C pz 99 -0.341481 7 O pz
27 0.281485 2 C dxz 87 0.261054 6 C dxz
Vector 89 Occ=0.000000D+00 E= 1.992276D+00
MO Center= -4.5D-01, -3.3D-02, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.908920 3 C s 81 -3.589246 6 C s
6 3.293030 1 C s 51 -3.253544 4 C s
52 2.386077 4 C px 21 -2.242444 2 C s
38 -2.186988 3 C py 66 1.984513 5 C s
23 1.821797 2 C py 7 1.800718 1 C px
Vector 90 Occ=0.000000D+00 E= 2.095012D+00
MO Center= -4.4D-01, -2.0D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.276800 4 C px 36 2.217670 3 C s
66 2.124365 5 C s 51 -2.040297 4 C s
81 -1.630798 6 C s 21 -1.553138 2 C s
38 -1.291294 3 C py 67 -1.261802 5 C px
96 -1.218337 7 O s 68 1.135828 5 C py
Vector 91 Occ=0.000000D+00 E= 2.137410D+00
MO Center= -4.8D-01, 3.5D-02, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.067903 6 C s 83 0.863308 6 C py
66 -0.803554 5 C s 17 0.664356 2 C s
11 -0.653014 1 C dxy 96 0.638602 7 O s
52 -0.626438 4 C px 77 -0.625204 6 C s
23 0.621063 2 C py 51 0.526697 4 C s
Vector 92 Occ=0.000000D+00 E= 2.153377D+00
MO Center= -3.5D-01, -1.4D-01, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.200253 4 C px 96 -1.640137 7 O s
51 -1.519436 4 C s 6 1.390660 1 C s
7 1.041827 1 C px 66 1.018852 5 C s
21 -0.695722 2 C s 47 0.669906 4 C s
36 0.629909 3 C s 2 -0.589275 1 C s
Vector 93 Occ=0.000000D+00 E= 2.161396D+00
MO Center= -4.7D-01, -1.9D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.718443 2 C dxz 72 -0.709833 5 C dxz
42 0.685209 3 C dxz 89 -0.651525 6 C dyz
87 -0.628706 6 C dxz 29 -0.618659 2 C dyz
44 0.611590 3 C dyz 14 -0.603750 1 C dyz
74 0.601035 5 C dyz 59 0.529521 4 C dyz
Vector 94 Occ=0.000000D+00 E= 2.262194D+00
MO Center= -9.8D-01, -1.2D-01, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.254984 1 C dxz 89 -1.027293 6 C dyz
29 0.913584 2 C dyz 102 -0.560560 7 O dxz
9 0.485479 1 C pz 84 -0.400161 6 C pz
24 -0.378898 2 C pz 57 -0.371980 4 C dxz
72 -0.359964 5 C dxz 54 -0.266646 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.274483D+00
MO Center= 1.8D-01, -8.1D-02, -4.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.539159 4 C py 66 3.237571 5 C s
36 -2.350547 3 C s 68 1.755960 5 C py
37 -1.381908 3 C px 38 1.287000 3 C py
101 0.905881 7 O dxy 67 0.884803 5 C px
21 -0.846541 2 C s 98 -0.838952 7 O py
Vector 96 Occ=0.000000D+00 E= 2.323413D+00
MO Center= -4.8D-01, -3.8D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.026159 2 C dxz 72 1.024606 5 C dxz
87 1.026749 6 C dxz 42 0.999776 3 C dxz
29 0.391932 2 C dyz 74 0.317842 5 C dyz
12 0.238930 1 C dxz 89 -0.201120 6 C dyz
57 0.172465 4 C dxz 44 -0.169838 3 C dyz
Vector 97 Occ=0.000000D+00 E= 2.326869D+00
MO Center= -3.9D-01, -2.8D-02, 1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.188558 4 C dyz 14 1.170045 1 C dyz
74 0.609611 5 C dyz 29 0.601174 2 C dyz
87 -0.497714 6 C dxz 44 0.465939 3 C dyz
42 -0.453725 3 C dxz 89 0.420126 6 C dyz
104 -0.303170 7 O dyz 27 0.279780 2 C dxz
Vector 98 Occ=0.000000D+00 E= 2.419071D+00
MO Center= 1.5D+00, 2.5D-01, -4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -2.753229 7 O s 52 2.714046 4 C px
36 2.611103 3 C s 66 2.499685 5 C s
51 -2.208394 4 C s 38 -1.555796 3 C py
68 1.244561 5 C py 116 1.101836 13 H s
81 -0.900280 6 C s 92 0.859433 7 O s
Vector 99 Occ=0.000000D+00 E= 2.514995D+00
MO Center= 1.1D+00, 4.3D-02, -3.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.584251 4 C dxz 102 1.248311 7 O dxz
44 -0.611710 3 C dyz 74 0.584360 5 C dyz
89 -0.301779 6 C dyz 99 -0.273280 7 O pz
27 -0.259152 2 C dxz 12 0.232272 1 C dxz
29 0.193777 2 C dyz 72 -0.152890 5 C dxz
Vector 100 Occ=0.000000D+00 E= 2.559215D+00
MO Center= 2.5D-01, 2.3D-02, -6.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.906954 4 C s 36 -1.991317 3 C s
6 1.825605 1 C s 52 -1.830626 4 C px
66 -1.337568 5 C s 38 1.184066 3 C py
68 -0.823681 5 C py 7 0.767145 1 C px
21 -0.759061 2 C s 81 -0.678045 6 C s
Vector 101 Occ=0.000000D+00 E= 2.587236D+00
MO Center= -4.6D-01, 2.4D-02, 1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.447856 3 C s 66 -3.118417 5 C s
21 -2.918848 2 C s 81 2.328949 6 C s
53 -1.611061 4 C py 38 -1.305345 3 C py
23 1.138859 2 C py 68 -1.104046 5 C py
83 0.983179 6 C py 22 -0.931468 2 C px
Vector 102 Occ=0.000000D+00 E= 2.672801D+00
MO Center= 7.2D-02, -1.1D-01, -9.7D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.073672 1 C s 81 -4.470834 6 C s
21 -3.900878 2 C s 66 2.841336 5 C s
7 2.765405 1 C px 36 2.698491 3 C s
52 2.488369 4 C px 96 -2.373090 7 O s
83 -2.196371 6 C py 23 1.937840 2 C py
Vector 103 Occ=0.000000D+00 E= 2.677361D+00
MO Center= -4.3D-01, -4.2D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.955567 1 C dyz 59 -0.954160 4 C dyz
87 -0.870801 6 C dxz 42 0.844289 3 C dxz
72 -0.819183 5 C dxz 27 0.793173 2 C dxz
29 0.526755 2 C dyz 74 -0.501848 5 C dyz
44 -0.448873 3 C dyz 89 0.422590 6 C dyz
Vector 104 Occ=0.000000D+00 E= 2.742922D+00
MO Center= -4.7D-01, -2.1D-02, 1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.752588 5 C s 36 -1.861574 3 C s
53 1.820070 4 C py 68 1.377189 5 C py
71 1.092588 5 C dxy 81 -1.048290 6 C s
6 1.015089 1 C s 83 -0.881421 6 C py
41 0.862420 3 C dxy 56 -0.839766 4 C dxy
Vector 105 Occ=0.000000D+00 E= 2.747789D+00
MO Center= -3.3D-01, -6.2D-02, 9.5D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.361045 5 C s 81 -2.900164 6 C s
21 -2.572332 2 C s 36 2.272662 3 C s
37 -1.682555 3 C px 67 -1.662200 5 C px
82 -1.586655 6 C px 52 1.501250 4 C px
22 -1.393013 2 C px 7 1.057642 1 C px
Vector 106 Occ=0.000000D+00 E= 2.768444D+00
MO Center= -3.7D-01, -1.5D-02, 1.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.647312 4 C s 36 -5.104108 3 C s
6 -4.422702 1 C s 21 4.179802 2 C s
66 -3.821367 5 C s 81 3.839116 6 C s
38 2.804217 3 C py 52 -2.678744 4 C px
23 -2.295461 2 C py 7 -2.212098 1 C px
Vector 107 Occ=0.000000D+00 E= 2.861046D+00
MO Center= -6.3D-01, -5.3D-02, 1.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.710784 1 C py 21 -1.475373 2 C s
11 1.453352 1 C dxy 23 1.241284 2 C py
53 -1.220559 4 C py 36 1.064717 3 C s
86 -1.047789 6 C dxy 26 -1.004053 2 C dxy
82 -0.993318 6 C px 38 -0.899061 3 C py
Vector 108 Occ=0.000000D+00 E= 2.969942D+00
MO Center= 9.7D-01, 5.9D-02, -2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.157940 4 C s 81 4.978911 6 C s
21 4.951482 2 C s 36 -4.873460 3 C s
6 -4.775926 1 C s 66 -4.728615 5 C s
7 -2.815537 1 C px 83 2.594844 6 C py
23 -2.261766 2 C py 68 -2.201033 5 C py
Vector 109 Occ=0.000000D+00 E= 3.128661D+00
MO Center= 2.3D-01, -1.1D-02, -6.1D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.718105 4 C dxy 82 -1.439602 6 C px
67 -1.369058 5 C px 8 1.271562 1 C py
37 1.146374 3 C px 22 1.076878 2 C px
66 0.963622 5 C s 53 -0.954383 4 C py
11 0.828589 1 C dxy 23 0.798120 2 C py
Vector 110 Occ=0.000000D+00 E= 3.446373D+00
MO Center= -3.8D-01, -4.6D-02, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -3.764794 6 C s 6 3.710001 1 C s
21 -3.687476 2 C s 36 3.644560 3 C s
66 3.539263 5 C s 51 -3.471212 4 C s
7 2.081350 1 C px 52 2.037018 4 C px
38 -1.828561 3 C py 83 -1.779896 6 C py
Vector 111 Occ=0.000000D+00 E= 3.966377D+00
MO Center= 2.0D+00, 3.7D-02, -5.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 6.650088 7 O s 52 -3.281209 4 C px
66 -1.965988 5 C s 36 -1.824653 3 C s
105 -1.770539 7 O dzz 103 -1.733893 7 O dyy
21 1.643600 2 C s 100 -1.648432 7 O dxx
81 1.391065 6 C s 47 -1.310419 4 C s
Vector 112 Occ=0.000000D+00 E= 4.129453D+00
MO Center= -9.4D-01, 1.4D-01, 2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.645201 1 C s 17 1.647534 2 C s
77 1.362759 6 C s 32 1.249337 3 C s
10 -0.947021 1 C dxx 15 -0.945315 1 C dzz
30 -0.945002 2 C dzz 28 -0.917724 2 C dyy
62 0.918966 5 C s 25 -0.912564 2 C dxx
Vector 113 Occ=0.000000D+00 E= 4.154473D+00
MO Center= -4.5D-01, -1.5D-01, 1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -1.666064 6 C s 32 1.528693 3 C s
62 -1.465800 5 C s 17 1.275344 2 C s
88 1.049728 6 C dyy 90 1.046523 6 C dzz
43 -0.974653 3 C dyy 85 0.971244 6 C dxx
45 -0.964590 3 C dzz 73 0.945466 5 C dyy
Vector 114 Occ=0.000000D+00 E= 4.219421D+00
MO Center= -1.4D-01, -3.4D-02, 4.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.451663 7 O s 52 -2.071730 4 C px
2 -1.594723 1 C s 62 1.477429 5 C s
6 -1.387379 1 C s 32 1.328496 3 C s
15 1.078119 1 C dzz 13 1.064421 1 C dyy
10 1.055061 1 C dxx 47 0.952585 4 C s
Vector 115 Occ=0.000000D+00 E= 4.365281D+00
MO Center= -4.5D-01, -4.5D-02, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.714032 2 C s 36 -1.698001 3 C s
66 1.670235 5 C s 17 1.480935 2 C s
62 1.486780 5 C s 81 -1.449409 6 C s
77 -1.364759 6 C s 32 -1.330883 3 C s
25 -1.205095 2 C dxx 70 -1.209528 5 C dxx
Vector 116 Occ=0.000000D+00 E= 4.444958D+00
MO Center= -4.4D-01, -6.8D-02, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.818174 7 O s 52 -2.100843 4 C px
6 1.996120 1 C s 47 1.630256 4 C s
2 1.510195 1 C s 55 -1.408568 4 C dxx
13 -1.338758 1 C dyy 58 -1.250991 4 C dyy
81 -1.224562 6 C s 77 -1.102807 6 C s
Vector 117 Occ=0.000000D+00 E= 4.763860D+00
MO Center= -5.3D-02, -1.1D-02, 1.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.281565 3 C s 66 4.192916 5 C s
51 -3.824896 4 C s 21 -3.787447 2 C s
81 -3.771260 6 C s 6 3.485166 1 C s
52 3.084414 4 C px 96 -2.236987 7 O s
38 -1.858207 3 C py 68 1.687105 5 C py
center of mass
--------------
x = 0.04303253 y = -0.01542600 z = -0.00103109
moments of inertia (a.u.)
------------------
319.639868459516 -19.260861211366 18.703157827844
-19.260861211366 684.049058529014 3.351222696468
18.703157827844 3.351222696468 1002.615288958341
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000
1 1 0 0 -0.003566 -0.035777 -0.035777 0.067988
1 0 1 0 0.540588 0.309507 0.309507 -0.078426
1 0 0 1 -0.005041 -0.001549 -0.001549 -0.001942
2 2 0 0 -27.344616 -204.375512 -204.375512 381.406408
2 1 1 0 3.195342 -5.301485 -5.301485 13.798312
2 1 0 1 -0.175704 5.145113 5.145113 -10.465929
2 0 2 0 -25.365272 -109.609833 -109.609833 193.854395
2 0 1 1 -0.152459 0.970463 0.970463 -2.093385
2 0 0 2 -32.713586 -16.507991 -16.507991 0.302397
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 117
number of shells: 54
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 12.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 613
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=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.489614 -0.205923 0.096476 -0.000061 -0.000154 -0.000006
2 C -2.291652 2.134261 0.043233 -0.000182 0.000328 0.000008
3 C 0.333644 2.290174 -0.029384 0.000996 0.000293 -0.000024
4 C 1.773135 0.082340 -0.048733 -0.001958 -0.000127 0.000062
5 C 0.589575 -2.271803 0.004141 0.001723 0.000480 -0.000046
6 C -2.031802 -2.400657 0.076327 -0.000379 -0.000239 0.000011
7 O 4.341534 0.105965 -0.118591 -0.000219 -0.001190 0.000020
8 H -5.537159 -0.320827 0.153226 0.000187 0.000006 0.000000
9 H -3.400944 3.861943 0.057861 0.000104 -0.000204 -0.000003
10 H 1.263090 4.124638 -0.071261 -0.000183 -0.000311 -0.000000
11 H 1.745593 -3.965830 -0.012511 -0.000305 -0.000000 0.000002
12 H -2.944968 -4.239166 0.117227 0.000141 0.000221 -0.000008
13 H 4.910388 1.842740 -0.150117 0.000136 0.000898 -0.000016
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 5.27 |
----------------------------------------
| WALL | 0.02 | 5.27 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -307.10789735 -2.4D-04 0.00089 0.00022 0.00801 0.03417 70.2
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39149 0.00002
2 Stretch 1 6 1.39431 -0.00011
3 Stretch 1 8 1.08563 -0.00019
4 Stretch 2 3 1.39222 0.00001
5 Stretch 2 9 1.08651 -0.00023
6 Stretch 3 4 1.39477 -0.00039
7 Stretch 3 10 1.08847 -0.00036
8 Stretch 4 5 1.39462 -0.00089
9 Stretch 4 7 1.35970 -0.00009
10 Stretch 5 6 1.38937 0.00018
11 Stretch 5 11 1.08531 -0.00017
12 Stretch 6 12 1.08651 -0.00026
13 Stretch 7 13 0.96725 0.00089
14 Bend 1 2 3 120.52444 -0.00018
15 Bend 1 2 9 120.17115 0.00008
16 Bend 1 6 5 120.77937 -0.00010
17 Bend 1 6 12 119.97599 0.00006
18 Bend 2 1 6 119.28061 -0.00010
19 Bend 2 1 8 120.33776 0.00005
20 Bend 2 3 4 119.70536 -0.00013
21 Bend 2 3 10 120.28578 0.00005
22 Bend 3 2 9 119.30441 0.00010
23 Bend 3 4 5 120.18731 0.00060
24 Bend 3 4 7 122.57611 -0.00017
25 Bend 4 3 10 120.00886 0.00007
26 Bend 4 5 6 119.52291 -0.00009
27 Bend 4 5 11 118.98067 0.00018
28 Bend 4 7 13 108.68073 -0.00014
29 Bend 5 4 7 117.23658 -0.00043
30 Bend 5 6 12 119.24464 0.00004
31 Bend 6 1 8 120.38163 0.00005
32 Bend 6 5 11 121.49642 -0.00009
33 Torsion 1 2 3 4 -0.00366 -0.00000
34 Torsion 1 2 3 10 179.98705 -0.00000
35 Torsion 1 6 5 4 -0.00061 -0.00000
36 Torsion 1 6 5 11 -179.99131 0.00000
37 Torsion 2 1 6 5 0.00316 0.00000
38 Torsion 2 1 6 12 -179.99452 0.00000
39 Torsion 2 3 4 5 0.00624 0.00000
40 Torsion 2 3 4 7 -179.99907 -0.00000
41 Torsion 3 2 1 6 -0.00101 0.00000
42 Torsion 3 2 1 8 179.99442 -0.00000
43 Torsion 3 4 5 6 -0.00412 -0.00000
44 Torsion 3 4 5 11 179.98682 -0.00000
45 Torsion 3 4 7 13 -0.02035 -0.00000
46 Torsion 4 3 2 9 -179.99848 0.00000
47 Torsion 4 5 6 12 179.99709 -0.00000
48 Torsion 5 4 3 10 -179.98450 0.00000
49 Torsion 5 4 7 13 179.97449 -0.00000
50 Torsion 5 6 1 8 -179.99227 0.00000
51 Torsion 6 1 2 9 179.99376 -0.00000
52 Torsion 6 5 4 7 -179.99908 0.00000
53 Torsion 7 4 3 10 0.01018 0.00000
54 Torsion 7 4 5 11 -0.00814 -0.00000
55 Torsion 8 1 2 9 -0.01080 -0.00000
56 Torsion 8 1 6 12 0.01005 0.00000
57 Torsion 9 2 3 10 -0.00776 -0.00000
58 Torsion 11 5 6 12 0.00639 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
O 6-31G* 6 15 3s2p1d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 117
number of shells: 54
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 12.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 613
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=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 70.3
Time prior to 1st pass: 70.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244404
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -307.1079018251 -5.79D+02 5.46D-05 1.58D-05 73.4
d= 0,ls=0.0,diis 2 -307.1079039681 -2.14D-06 3.14D-05 7.05D-06 76.4
d= 0,ls=0.0,diis 3 -307.1079030915 8.77D-07 1.99D-05 1.63D-05 79.4
d= 0,ls=0.0,diis 4 -307.1079046483 -1.56D-06 1.43D-06 1.98D-08 82.4
d= 0,ls=0.0,diis 5 -307.1079046495 -1.20D-09 7.32D-07 8.34D-09 85.5
Total DFT energy = -307.107904649525
One electron energy = -953.430918651263
Coulomb energy = 417.799584677865
Exchange-Corr. energy = -43.016044208706
Nuclear repulsion energy = 271.539473532579
Numeric. integr. density = 50.000009513924
Total iterative time = 15.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.925482D+01
MO Center= 2.3D+00, 5.7D-02, -6.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.992989 7 O s 92 0.025168 7 O s
Vector 2 Occ=2.000000D+00 E=-1.029610D+01
MO Center= 9.4D-01, 4.4D-02, -2.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.993393 4 C s 47 0.046209 4 C s
Vector 3 Occ=2.000000D+00 E=-1.023951D+01
MO Center= -1.2D+00, 1.1D+00, 2.2D-02, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.987314 2 C s 31 0.104126 3 C s
17 0.046176 2 C s 1 0.028841 1 C s
Vector 4 Occ=2.000000D+00 E=-1.023745D+01
MO Center= -1.1D+00, -1.3D+00, 4.0D-02, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.991702 6 C s 77 0.046425 6 C s
61 0.041928 5 C s 1 0.035208 1 C s
Vector 5 Occ=2.000000D+00 E=-1.023664D+01
MO Center= 1.6D-01, 1.2D+00, -1.5D-02, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.987749 3 C s 16 -0.104578 2 C s
32 0.046534 3 C s
Vector 6 Occ=2.000000D+00 E=-1.023022D+01
MO Center= 3.1D-01, -1.2D+00, 2.3D-03, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.992299 5 C s 62 0.046728 5 C s
76 -0.042008 6 C s
Vector 7 Occ=2.000000D+00 E=-1.022918D+01
MO Center= -1.8D+00, -1.1D-01, 5.1D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992144 1 C s 2 0.046613 1 C s
76 -0.036300 6 C s 16 -0.029472 2 C s
Vector 8 Occ=2.000000D+00 E=-1.090850D+00
MO Center= 2.1D+00, 1.9D-01, -5.8D-02, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.458824 7 O s 92 0.441199 7 O s
91 -0.201386 7 O s 47 0.152965 4 C s
116 0.121310 13 H s 48 0.115600 4 C px
94 0.084927 7 O py 46 -0.082557 4 C s
93 -0.079468 7 O px 52 -0.056204 4 C px
Vector 9 Occ=2.000000D+00 E=-8.722757D-01
MO Center= -4.5D-01, -9.1D-03, 1.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.181646 2 C s 77 0.177825 6 C s
2 0.176918 1 C s 32 0.173265 3 C s
62 0.169160 5 C s 47 0.149614 4 C s
21 0.125093 2 C s 81 0.120869 6 C s
6 0.109736 1 C s 66 0.104011 5 C s
Vector 10 Occ=2.000000D+00 E=-7.684221D-01
MO Center= -3.4D-01, -1.2D-02, 9.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.233655 5 C s 17 0.220550 2 C s
32 0.208881 3 C s 77 -0.195115 6 C s
66 -0.177704 5 C s 21 0.175204 2 C s
36 0.165670 3 C s 81 -0.149825 6 C s
49 0.137150 4 C py 61 0.121080 5 C s
Vector 11 Occ=2.000000D+00 E=-7.567825D-01
MO Center= -3.5D-01, -1.2D-02, 9.6D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.248225 1 C s 47 -0.235247 4 C s
6 0.193003 1 C s 51 -0.170212 4 C s
32 -0.156686 3 C s 77 0.147169 6 C s
1 -0.128660 1 C s 46 0.116012 4 C s
81 0.116459 6 C s 96 0.115164 7 O s
Vector 12 Occ=2.000000D+00 E=-6.408824D-01
MO Center= 1.9D-01, 7.6D-02, -5.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.190007 7 O py 49 0.188464 4 C py
77 0.180133 6 C s 32 0.171282 3 C s
93 0.167605 7 O px 63 -0.160644 5 C px
36 0.152474 3 C s 4 -0.138337 1 C py
81 0.138504 6 C s 18 0.128257 2 C px
Vector 13 Occ=2.000000D+00 E=-6.171945D-01
MO Center= -2.1D-01, -2.5D-03, 5.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.186348 5 C s 17 0.182146 2 C s
33 -0.178195 3 C px 93 0.178697 7 O px
78 0.176037 6 C px 47 -0.164923 4 C s
2 -0.159164 1 C s 66 0.147376 5 C s
21 0.138711 2 C s 49 -0.133594 4 C py
Vector 14 Occ=2.000000D+00 E=-5.582789D-01
MO Center= 3.4D-01, 7.0D-02, -9.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.245921 4 C px 93 -0.239565 7 O px
94 -0.196270 7 O py 34 0.190452 3 C py
19 0.165225 2 C py 79 -0.148313 6 C py
116 -0.141568 13 H s 64 -0.139048 5 C py
114 0.129972 12 H s 97 -0.123169 7 O px
Vector 15 Occ=2.000000D+00 E=-5.107394D-01
MO Center= -4.7D-01, -2.8D-02, 1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.247584 1 C px 33 -0.202389 3 C px
18 0.176874 2 C px 94 -0.175979 7 O py
106 -0.171109 8 H s 66 -0.163684 5 C s
96 0.146122 7 O s 112 -0.140687 11 H s
64 0.125620 5 C py 62 -0.112790 5 C s
Vector 16 Occ=2.000000D+00 E=-4.772609D-01
MO Center= -8.5D-03, 1.7D-01, -1.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.209678 4 C py 18 -0.203145 2 C px
93 -0.202133 7 O px 4 0.185894 1 C py
63 -0.186731 5 C px 34 -0.169266 3 C py
94 0.148646 7 O py 78 0.145568 6 C px
79 -0.142984 6 C py 97 -0.130848 7 O px
Vector 17 Occ=2.000000D+00 E=-4.476223D-01
MO Center= -5.6D-01, -7.3D-02, 1.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.245462 2 C py 64 0.208755 5 C py
48 -0.182274 4 C px 3 -0.173778 1 C px
78 -0.172152 6 C px 51 0.159963 4 C s
79 -0.155042 6 C py 114 0.144687 12 H s
108 0.143094 9 H s 93 0.138406 7 O px
Vector 18 Occ=2.000000D+00 E=-4.323010D-01
MO Center= -3.8D-01, -4.9D-02, 1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.221476 3 C py 64 0.222513 5 C py
79 0.217387 6 C py 19 0.196861 2 C py
18 -0.168002 2 C px 63 -0.157677 5 C px
112 -0.151746 11 H s 108 0.143208 9 H s
110 0.137633 10 H s 33 0.133689 3 C px
Vector 19 Occ=2.000000D+00 E=-4.211053D-01
MO Center= 1.2D+00, 5.0D-02, -3.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.414141 7 O pz 50 0.305663 4 C pz
99 0.283851 7 O pz 54 0.162697 4 C pz
35 0.159167 3 C pz 65 0.154632 5 C pz
20 0.098774 2 C pz 80 0.096082 6 C pz
39 0.093833 3 C pz 69 0.082807 5 C pz
Vector 20 Occ=2.000000D+00 E=-3.999530D-01
MO Center= 8.0D-01, -2.9D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.359022 7 O py 96 -0.225092 7 O s
98 0.225245 7 O py 63 0.215165 5 C px
93 -0.202565 7 O px 78 -0.198499 6 C px
4 -0.176423 1 C py 36 -0.172127 3 C s
3 0.156462 1 C px 97 -0.155418 7 O px
Vector 21 Occ=2.000000D+00 E=-3.685608D-01
MO Center= -8.7D-01, -1.5D-02, 2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.268825 1 C px 18 -0.251260 2 C px
33 0.239882 3 C px 78 -0.220462 6 C px
63 0.210457 5 C px 106 -0.199574 8 H s
107 -0.197588 8 H s 93 0.178911 7 O px
97 0.126588 7 O px 111 0.124130 10 H s
Vector 22 Occ=2.000000D+00 E=-3.463425D-01
MO Center= -9.5D-02, -3.7D-02, 3.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.274545 4 C py 4 -0.224810 1 C py
64 -0.219671 5 C py 79 0.219786 6 C py
19 0.207010 2 C py 34 -0.207461 3 C py
94 -0.179142 7 O py 109 0.162029 9 H s
113 0.162287 11 H s 108 0.153125 9 H s
Vector 23 Occ=2.000000D+00 E=-3.458685D-01
MO Center= -9.3D-02, -1.9D-04, 2.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.359333 7 O pz 99 0.270999 7 O pz
5 -0.258055 1 C pz 20 -0.233980 2 C pz
80 -0.225499 6 C pz 9 -0.157163 1 C pz
24 -0.149366 2 C pz 35 -0.142635 3 C pz
84 -0.142994 6 C pz 65 -0.131616 5 C pz
Vector 24 Occ=2.000000D+00 E=-2.600790D-01
MO Center= -4.3D-01, -4.8D-02, 1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301220 3 C pz 80 -0.298276 6 C pz
65 -0.288305 5 C pz 20 0.277765 2 C pz
39 0.227193 3 C pz 84 -0.214762 6 C pz
69 -0.210725 5 C pz 24 0.198586 2 C pz
59 0.036877 4 C dyz 14 0.032752 1 C dyz
Vector 25 Occ=2.000000D+00 E=-2.288513D-01
MO Center= 6.3D-02, -9.9D-03, -1.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.316658 7 O pz 5 0.310260 1 C pz
50 -0.277748 4 C pz 99 0.266000 7 O pz
9 0.241734 1 C pz 65 -0.221228 5 C pz
35 -0.202979 3 C pz 69 -0.177442 5 C pz
39 -0.169791 3 C pz 54 -0.170562 4 C pz
Vector 26 Occ=0.000000D+00 E= 6.935497D-03
MO Center= -4.7D-01, -3.1D-02, 1.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.439974 2 C pz 39 -0.428543 3 C pz
69 0.425945 5 C pz 84 -0.423309 6 C pz
20 0.318496 2 C pz 80 -0.311461 6 C pz
65 0.308605 5 C pz 35 -0.301959 3 C pz
59 -0.057773 4 C dyz 14 0.053648 1 C dyz
Vector 27 Occ=0.000000D+00 E= 2.355982D-02
MO Center= -4.1D-01, -3.5D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.510465 1 C pz 54 0.468102 4 C pz
50 0.403122 4 C pz 5 0.354428 1 C pz
84 -0.280500 6 C pz 24 -0.272089 2 C pz
39 -0.205862 3 C pz 80 -0.202458 6 C pz
99 -0.203420 7 O pz 69 -0.196384 5 C pz
Vector 28 Occ=0.000000D+00 E= 8.412743D-02
MO Center= 2.3D+00, 1.3D+00, -7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.330788 13 H s 96 -1.007365 7 O s
111 0.682838 10 H s 38 -0.654631 3 C py
98 -0.459848 7 O py 51 -0.371627 4 C s
52 0.326879 4 C px 94 -0.277568 7 O py
107 0.199208 8 H s 53 -0.180573 4 C py
Vector 29 Occ=0.000000D+00 E= 1.043608D-01
MO Center= -7.9D-01, 1.2D-01, 2.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -0.854850 9 H s 21 0.792814 2 C s
111 -0.792726 10 H s 115 -0.782842 12 H s
107 -0.764789 8 H s 81 0.727070 6 C s
113 -0.683820 11 H s 6 0.491597 1 C s
36 0.457334 3 C s 7 -0.348003 1 C px
Vector 30 Occ=0.000000D+00 E= 1.581260D-01
MO Center= -5.7D-01, -6.1D-04, 1.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -1.157046 12 H s 111 1.129606 10 H s
36 -0.944376 3 C s 109 0.884398 9 H s
81 0.868864 6 C s 21 -0.804465 2 C s
113 -0.787026 11 H s 107 -0.547610 8 H s
66 0.529106 5 C s 83 -0.497563 6 C py
Vector 31 Occ=0.000000D+00 E= 1.702217D-01
MO Center= -8.6D-01, -6.9D-02, 2.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.368496 1 C s 113 1.279768 11 H s
107 -1.191409 8 H s 109 -0.959029 9 H s
111 0.919362 10 H s 66 -0.686095 5 C s
23 0.679084 2 C py 67 -0.605762 5 C px
38 -0.568749 3 C py 68 0.569313 5 C py
Vector 32 Occ=0.000000D+00 E= 1.823981D-01
MO Center= -3.5D-01, -4.8D-02, 9.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.564804 5 C pz 39 0.555982 3 C pz
54 -0.558051 4 C pz 84 -0.546823 6 C pz
9 0.537916 1 C pz 24 -0.539650 2 C pz
50 -0.369050 4 C pz 65 0.288513 5 C pz
35 0.280440 3 C pz 80 -0.276441 6 C pz
Vector 33 Occ=0.000000D+00 E= 2.035976D-01
MO Center= -7.0D-01, -1.8D+00, 3.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.720041 12 H s 113 -1.518383 11 H s
68 -1.217073 5 C py 36 -1.210830 3 C s
81 -1.189165 6 C s 21 1.095571 2 C s
83 1.079759 6 C py 107 -0.798734 8 H s
51 0.732181 4 C s 7 -0.674791 1 C px
Vector 34 Occ=0.000000D+00 E= 2.044345D-01
MO Center= -1.6D+00, 1.1D+00, 3.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.668827 9 H s 107 -1.443429 8 H s
66 -1.336344 5 C s 111 -1.171996 10 H s
7 -1.112456 1 C px 38 1.041406 3 C py
51 0.980153 4 C s 23 -0.951873 2 C py
21 -0.866679 2 C s 22 0.807875 2 C px
Vector 35 Occ=0.000000D+00 E= 2.572907D-01
MO Center= 3.8D-01, 3.3D-01, -1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.791143 4 C s 6 1.759444 1 C s
36 -1.172656 3 C s 7 0.974635 1 C px
21 -0.879251 2 C s 23 0.870174 2 C py
83 -0.826733 6 C py 52 0.789650 4 C px
96 -0.767665 7 O s 81 -0.714072 6 C s
Vector 36 Occ=0.000000D+00 E= 3.108967D-01
MO Center= 3.4D-01, -2.0D-01, -7.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.416337 4 C s 68 -1.723911 5 C py
52 -1.703113 4 C px 66 -1.463256 5 C s
7 1.047634 1 C px 81 -1.025713 6 C s
38 0.988046 3 C py 53 -0.933455 4 C py
107 0.865644 8 H s 21 -0.756129 2 C s
Vector 37 Occ=0.000000D+00 E= 3.157103D-01
MO Center= -1.1D+00, -2.8D-02, 2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.482891 2 C s 81 -2.316604 6 C s
8 -1.714328 1 C py 37 1.528171 3 C px
67 -1.404591 5 C px 83 -1.099619 6 C py
23 -0.974125 2 C py 113 0.839158 11 H s
53 -0.753126 4 C py 111 -0.681610 10 H s
Vector 38 Occ=0.000000D+00 E= 3.552821D-01
MO Center= -5.2D-01, -2.8D-01, 1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.171784 1 C s 66 -2.052076 5 C s
82 2.034479 6 C px 51 -2.006526 4 C s
67 1.600018 5 C px 37 1.503111 3 C px
96 1.020738 7 O s 23 1.001460 2 C py
21 0.875227 2 C s 52 -0.872248 4 C px
Vector 39 Occ=0.000000D+00 E= 3.666916D-01
MO Center= -1.2D-01, 2.9D-01, 7.3D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.745124 3 C s 66 -1.783254 5 C s
22 -1.736917 2 C px 53 -1.608733 4 C py
38 -1.176543 3 C py 52 1.157888 4 C px
8 -1.019635 1 C py 6 -1.011233 1 C s
82 0.838482 6 C px 96 -0.706352 7 O s
Vector 40 Occ=0.000000D+00 E= 4.963548D-01
MO Center= -3.6D-01, -1.6D-02, 9.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.278325 3 C px 8 2.064369 1 C py
68 -1.510547 5 C py 53 -1.476028 4 C py
67 -1.441398 5 C px 22 1.367873 2 C px
83 1.003691 6 C py 82 -0.881860 6 C px
66 -0.810768 5 C s 21 0.777710 2 C s
Vector 41 Occ=0.000000D+00 E= 5.308028D-01
MO Center= 1.7D-01, -1.5D-01, -3.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.840262 3 C s 66 3.771232 5 C s
52 3.618178 4 C px 81 -3.591116 6 C s
21 -3.532876 2 C s 6 3.340104 1 C s
51 -2.508938 4 C s 7 2.478369 1 C px
38 -2.468924 3 C py 83 -2.276957 6 C py
Vector 42 Occ=0.000000D+00 E= 5.443510D-01
MO Center= -4.0D-01, 3.6D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.473197 3 C pz 65 0.421943 5 C pz
20 0.418810 2 C pz 5 0.410537 1 C pz
50 0.409665 4 C pz 80 0.404013 6 C pz
54 -0.346916 4 C pz 39 -0.330155 3 C pz
24 -0.305481 2 C pz 84 -0.299207 6 C pz
Vector 43 Occ=0.000000D+00 E= 5.589540D-01
MO Center= -3.2D-01, -2.0D-02, 8.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.485718 4 C s 81 1.105149 6 C s
21 1.090128 2 C s 23 -0.769798 2 C py
83 0.609394 6 C py 6 -0.548530 1 C s
52 -0.514598 4 C px 82 0.497872 6 C px
7 -0.478099 1 C px 32 -0.469507 3 C s
Vector 44 Occ=0.000000D+00 E= 5.868142D-01
MO Center= -4.0D-01, 1.6D-01, 9.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.792097 6 C px 53 2.477960 4 C py
67 2.483056 5 C px 8 -2.338147 1 C py
22 -2.136350 2 C px 23 -2.016075 2 C py
37 -1.957436 3 C px 38 1.603369 3 C py
68 1.048151 5 C py 83 -0.958526 6 C py
Vector 45 Occ=0.000000D+00 E= 6.156466D-01
MO Center= -6.4D-01, 7.6D-02, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.063321 4 C s 21 1.004710 2 C s
81 1.006580 6 C s 38 0.996658 3 C py
82 0.918386 6 C px 7 -0.640764 1 C px
36 -0.576880 3 C s 68 -0.559968 5 C py
66 -0.537041 5 C s 37 -0.477003 3 C px
Vector 46 Occ=0.000000D+00 E= 6.200255D-01
MO Center= -4.2D-01, -4.5D-02, 1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.652836 3 C pz 35 0.625267 3 C pz
80 -0.590641 6 C pz 84 0.579165 6 C pz
65 -0.409971 5 C pz 69 0.403635 5 C pz
20 0.344080 2 C pz 24 -0.326346 2 C pz
5 -0.224196 1 C pz 9 0.213412 1 C pz
Vector 47 Occ=0.000000D+00 E= 6.256476D-01
MO Center= -5.6D-01, 7.7D-03, 1.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.579093 1 C pz 9 -0.565593 1 C pz
24 -0.529930 2 C pz 20 0.503070 2 C pz
69 0.497636 5 C pz 65 -0.487732 5 C pz
50 -0.459475 4 C pz 54 0.449522 4 C pz
39 0.214273 3 C pz 35 -0.175724 3 C pz
Vector 48 Occ=0.000000D+00 E= 6.330277D-01
MO Center= -1.6D+00, 1.4D-01, 4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.757065 2 C s 81 0.685954 6 C s
106 -0.459077 8 H s 82 -0.442486 6 C px
2 -0.438336 1 C s 78 0.416800 6 C px
18 0.408753 2 C px 17 -0.397518 2 C s
23 -0.378369 2 C py 83 0.366793 6 C py
Vector 49 Occ=0.000000D+00 E= 6.369711D-01
MO Center= 3.0D-01, -2.0D-02, -8.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.611611 1 C s 51 -1.333828 4 C s
7 1.322001 1 C px 21 -1.273707 2 C s
22 -1.242933 2 C px 81 -1.175443 6 C s
83 -1.154178 6 C py 36 0.943753 3 C s
66 0.830759 5 C s 37 -0.794938 3 C px
Vector 50 Occ=0.000000D+00 E= 6.393757D-01
MO Center= -8.0D-01, -4.2D-01, 2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.935070 6 C s 8 -0.762119 1 C py
37 0.641552 3 C px 36 -0.613905 3 C s
21 0.602069 2 C s 7 -0.590085 1 C px
4 0.556907 1 C py 6 -0.557006 1 C s
51 0.550576 4 C s 23 -0.535826 2 C py
Vector 51 Occ=0.000000D+00 E= 6.620445D-01
MO Center= 4.4D-01, 9.1D-02, -1.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.062182 4 C py 8 -1.529258 1 C py
82 1.063183 6 C px 67 0.948470 5 C px
22 -0.769226 2 C px 23 -0.743871 2 C py
37 -0.638045 3 C px 21 0.630336 2 C s
38 0.629103 3 C py 68 0.457818 5 C py
Vector 52 Occ=0.000000D+00 E= 6.870779D-01
MO Center= -5.0D-01, -6.7D-02, 1.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.977291 2 C pz 69 0.931785 5 C pz
84 -0.831966 6 C pz 39 -0.811401 3 C pz
20 -0.595621 2 C pz 65 -0.576400 5 C pz
80 0.520116 6 C pz 35 0.479987 3 C pz
9 -0.170564 1 C pz 5 0.108427 1 C pz
Vector 53 Occ=0.000000D+00 E= 6.975819D-01
MO Center= -6.0D-01, -8.9D-02, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.105897 1 C pz 54 0.995203 4 C pz
84 -0.751991 6 C pz 5 -0.644948 1 C pz
50 -0.576119 4 C pz 24 -0.533090 2 C pz
39 -0.497437 3 C pz 80 0.449728 6 C pz
20 0.315643 2 C pz 69 -0.289007 5 C pz
Vector 54 Occ=0.000000D+00 E= 7.755057D-01
MO Center= 1.9D+00, 1.6D-01, -5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.306340 4 C px 67 -2.178237 5 C px
21 -1.740306 2 C s 81 -1.633911 6 C s
37 -1.562080 3 C px 36 1.435302 3 C s
96 -1.319230 7 O s 82 -1.169786 6 C px
38 -1.160606 3 C py 97 1.062204 7 O px
Vector 55 Occ=0.000000D+00 E= 7.807452D-01
MO Center= -2.4D-01, -3.7D-02, 6.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.438310 4 C pz 69 -1.262494 5 C pz
39 -1.245873 3 C pz 84 1.112573 6 C pz
9 -1.105291 1 C pz 24 1.100810 2 C pz
50 -0.541795 4 C pz 65 0.453566 5 C pz
35 0.440745 3 C pz 5 0.412222 1 C pz
Vector 56 Occ=0.000000D+00 E= 8.610322D-01
MO Center= -3.3D-01, 5.0D-01, 4.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.193569 3 C py 23 -1.817003 2 C py
111 -1.797952 10 H s 83 -1.665648 6 C py
109 1.493123 9 H s 67 -1.416176 5 C px
22 1.346594 2 C px 37 1.326715 3 C px
115 -1.296040 12 H s 68 1.264255 5 C py
Vector 57 Occ=0.000000D+00 E= 8.638955D-01
MO Center= -9.0D-01, -1.7D-01, 2.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.796708 1 C px 83 -3.117244 6 C py
81 -2.850988 6 C s 21 -2.781501 2 C s
6 2.592786 1 C s 23 2.495352 2 C py
66 2.454990 5 C s 36 2.033716 3 C s
22 -1.994724 2 C px 68 2.002202 5 C py
Vector 58 Occ=0.000000D+00 E= 8.748486D-01
MO Center= -1.1D+00, 2.8D-01, 2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.874006 1 C px 107 1.667297 8 H s
23 1.350990 2 C py 111 -1.355664 10 H s
67 1.265484 5 C px 52 -1.198603 4 C px
37 1.191140 3 C px 68 -1.097513 5 C py
38 1.051236 3 C py 113 -0.989602 11 H s
Vector 59 Occ=0.000000D+00 E= 8.880644D-01
MO Center= -3.9D-01, -3.7D-01, 1.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.582144 11 H s 67 1.473613 5 C px
83 -1.141793 6 C py 109 1.133600 9 H s
68 -1.077177 5 C py 36 -1.021943 3 C s
115 -0.966565 12 H s 23 -0.907110 2 C py
7 0.738519 1 C px 81 0.732047 6 C s
Vector 60 Occ=0.000000D+00 E= 9.190694D-01
MO Center= 9.4D-01, 2.1D-01, -2.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.872444 4 C s 6 -2.211571 1 C s
37 -2.077049 3 C px 23 -1.630267 2 C py
68 -1.572172 5 C py 21 -1.490248 2 C s
83 1.384618 6 C py 22 -1.296057 2 C px
81 -1.157163 6 C s 38 1.149752 3 C py
Vector 61 Occ=0.000000D+00 E= 9.501877D-01
MO Center= -1.1D+00, -2.4D-01, 3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.307130 6 C s 21 1.296244 2 C s
51 1.172247 4 C s 68 -1.103213 5 C py
107 -1.055178 8 H s 113 -1.043889 11 H s
115 -1.031553 12 H s 109 -0.949534 9 H s
52 -0.907723 4 C px 38 0.887471 3 C py
Vector 62 Occ=0.000000D+00 E= 9.562847D-01
MO Center= 2.7D-01, -5.9D-01, -2.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.278041 6 C px 8 -2.885245 1 C py
67 2.024485 5 C px 53 1.979674 4 C py
6 1.777668 1 C s 68 1.652157 5 C py
51 -1.620448 4 C s 83 -1.587663 6 C py
66 -1.427695 5 C s 22 -1.268838 2 C px
Vector 63 Occ=0.000000D+00 E= 9.778635D-01
MO Center= -9.3D-01, 1.9D-01, 2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.538073 1 C py 81 3.161130 6 C s
21 -2.806243 2 C s 36 -2.804402 3 C s
22 2.568861 2 C px 66 1.661423 5 C s
53 1.633799 4 C py 6 1.520650 1 C s
23 1.464219 2 C py 82 -1.251012 6 C px
Vector 64 Occ=0.000000D+00 E= 9.800859D-01
MO Center= 2.2D+00, 6.1D-02, -6.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.247270 7 O pz 54 -0.922088 4 C pz
95 -0.914399 7 O pz 39 0.300678 3 C pz
69 0.274057 5 C pz 50 0.272379 4 C pz
44 0.105636 3 C dyz 9 0.094109 1 C pz
74 -0.093709 5 C dyz 102 0.064929 7 O dxz
Vector 65 Occ=0.000000D+00 E= 1.012000D+00
MO Center= 3.3D-03, 3.7D-01, -3.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.412488 4 C py 37 -3.892548 3 C px
22 -3.323138 2 C px 67 3.275662 5 C px
38 3.054896 3 C py 68 2.740837 5 C py
82 2.308854 6 C px 8 -2.157558 1 C py
81 2.164056 6 C s 21 -2.006564 2 C s
Vector 66 Occ=0.000000D+00 E= 1.058353D+00
MO Center= 5.7D-01, 4.5D-02, -1.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.961316 1 C s 36 -2.172429 3 C s
51 2.108534 4 C s 81 -1.943565 6 C s
82 1.883813 6 C px 8 -1.448976 1 C py
37 -1.324150 3 C px 66 -1.120973 5 C s
53 1.039507 4 C py 96 -0.999695 7 O s
Vector 67 Occ=0.000000D+00 E= 1.117927D+00
MO Center= -4.8D-01, -1.1D-01, 1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.856296 1 C s 66 -2.830537 5 C s
82 1.551786 6 C px 51 1.427255 4 C s
23 1.388268 2 C py 36 -1.366940 3 C s
52 -1.262711 4 C px 22 1.157697 2 C px
83 -1.151231 6 C py 7 -1.120828 1 C px
Vector 68 Occ=0.000000D+00 E= 1.133453D+00
MO Center= -3.9D-01, 1.7D-01, 9.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.788286 2 C s 66 2.924414 5 C s
81 -2.562900 6 C s 36 -2.236800 3 C s
8 -1.783676 1 C py 51 -1.124407 4 C s
53 1.103856 4 C py 68 1.076987 5 C py
62 -1.042423 5 C s 37 0.904657 3 C px
Vector 69 Occ=0.000000D+00 E= 1.195668D+00
MO Center= -5.6D-01, 3.9D-02, 1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.934078 3 C py 68 -1.936044 5 C py
83 1.732438 6 C py 51 1.699485 4 C s
81 -1.689563 6 C s 21 -1.127567 2 C s
53 -1.051283 4 C py 36 1.010758 3 C s
52 -1.007755 4 C px 23 -0.989162 2 C py
Vector 70 Occ=0.000000D+00 E= 1.224420D+00
MO Center= 3.6D-01, -3.3D-01, -6.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.290656 4 C py 66 4.773522 5 C s
36 -4.178957 3 C s 67 2.784665 5 C px
37 -2.450435 3 C px 23 -1.261063 2 C py
113 -0.855948 11 H s 38 0.767079 3 C py
52 -0.767806 4 C px 77 0.753174 6 C s
Vector 71 Occ=0.000000D+00 E= 1.254492D+00
MO Center= -3.1D-01, -1.7D-02, 8.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.654542 4 C dyz 14 0.538283 1 C dyz
42 0.522375 3 C dxz 87 0.493710 6 C dxz
72 -0.476133 5 C dxz 27 -0.472635 2 C dxz
74 -0.335172 5 C dyz 29 -0.292804 2 C dyz
44 -0.286686 3 C dyz 89 -0.243257 6 C dyz
Vector 72 Occ=0.000000D+00 E= 1.290992D+00
MO Center= 1.6D+00, -1.3D-01, -4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.512220 4 C py 66 2.038310 5 C s
36 -1.761820 3 C s 98 -1.717028 7 O py
37 -1.303492 3 C px 52 -0.999444 4 C px
97 -0.967631 7 O px 7 -0.948828 1 C px
81 -0.883025 6 C s 117 0.635322 13 H s
Vector 73 Occ=0.000000D+00 E= 1.363014D+00
MO Center= 9.0D-01, 3.8D-02, -2.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.927424 4 C dxz 102 -0.713406 7 O dxz
44 0.538223 3 C dyz 74 -0.502755 5 C dyz
89 -0.312815 6 C dyz 12 -0.302583 1 C dxz
29 0.275838 2 C dyz 99 -0.252916 7 O pz
54 0.239724 4 C pz 27 -0.146344 2 C dxz
Vector 74 Occ=0.000000D+00 E= 1.394862D+00
MO Center= -3.7D-01, 2.5D-02, 9.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.217785 4 C s 7 3.388457 1 C px
36 -3.355285 3 C s 52 -2.979717 4 C px
38 2.013016 3 C py 53 1.740466 4 C py
68 -1.670901 5 C py 6 1.658555 1 C s
67 1.351073 5 C px 66 -1.241259 5 C s
Vector 75 Occ=0.000000D+00 E= 1.451324D+00
MO Center= -5.1D-01, -9.3D-03, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.597141 2 C dxz 12 0.588285 1 C dxz
87 0.579521 6 C dxz 42 -0.519659 3 C dxz
29 -0.516349 2 C dyz 72 -0.513954 5 C dxz
89 0.483372 6 C dyz 57 0.412356 4 C dxz
102 -0.405221 7 O dxz 20 -0.105134 2 C pz
Vector 76 Occ=0.000000D+00 E= 1.465993D+00
MO Center= -4.3D-01, -7.5D-02, 1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.675943 3 C s 38 -3.467060 3 C py
66 -3.266718 5 C s 83 3.194354 6 C py
81 3.019345 6 C s 23 2.873397 2 C py
68 -2.811538 5 C py 21 -2.594838 2 C s
67 1.688100 5 C px 22 -1.665611 2 C px
Vector 77 Occ=0.000000D+00 E= 1.475969D+00
MO Center= -2.5D-01, -2.1D-02, 4.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.791180 4 C dyz 14 0.743566 1 C dyz
74 0.579668 5 C dyz 44 0.542038 3 C dyz
29 -0.415199 2 C dyz 89 -0.396229 6 C dyz
104 -0.328809 7 O dyz 27 -0.321739 2 C dxz
87 0.245651 6 C dxz 84 0.111661 6 C pz
Vector 78 Occ=0.000000D+00 E= 1.501014D+00
MO Center= -1.0D+00, -8.5D-02, 2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.959193 1 C dxz 42 0.561961 3 C dxz
72 0.537347 5 C dxz 89 0.494895 6 C dyz
87 -0.475778 6 C dxz 29 -0.464615 2 C dyz
27 -0.425975 2 C dxz 57 0.182922 4 C dxz
5 -0.172709 1 C pz 54 -0.161104 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.521180D+00
MO Center= -6.3D-01, -1.0D-01, 1.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.743300 6 C dyz 29 0.699018 2 C dyz
72 -0.553975 5 C dxz 44 0.531157 3 C dyz
74 0.488144 5 C dyz 27 -0.444619 2 C dxz
42 0.438778 3 C dxz 87 0.425632 6 C dxz
14 -0.342715 1 C dyz 80 -0.135630 6 C pz
Vector 80 Occ=0.000000D+00 E= 1.693253D+00
MO Center= 3.3D-01, 7.7D-02, -9.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 4.352864 7 O s 6 3.242019 1 C s
52 -2.734569 4 C px 51 -2.318918 4 C s
7 2.148186 1 C px 23 1.981297 2 C py
36 1.900278 3 C s 83 -1.650932 6 C py
81 -1.618795 6 C s 21 -1.606565 2 C s
Vector 81 Occ=0.000000D+00 E= 1.740293D+00
MO Center= 2.1D+00, 4.8D-02, -5.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.650620 7 O dyz 44 0.358668 3 C dyz
74 0.283488 5 C dyz 14 0.159258 1 C dyz
42 -0.146319 3 C dxz 72 0.105272 5 C dxz
39 -0.104603 3 C pz 69 0.083829 5 C pz
99 -0.063244 7 O pz 65 -0.052954 5 C pz
Vector 82 Occ=0.000000D+00 E= 1.784871D+00
MO Center= 9.6D-02, 1.8D-01, -4.2D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.009096 3 C s 51 -2.578983 4 C s
6 2.432378 1 C s 21 -2.399324 2 C s
81 -2.361595 6 C s 53 -2.069398 4 C py
23 1.783785 2 C py 7 1.764432 1 C px
38 -1.150572 3 C py 83 -1.022160 6 C py
Vector 83 Occ=0.000000D+00 E= 1.808660D+00
MO Center= -4.4D-02, -1.6D-01, 2.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -4.453531 4 C s 6 4.261373 1 C s
81 -4.191497 6 C s 66 4.137982 5 C s
21 -3.907767 2 C s 7 2.939802 1 C px
83 -2.798997 6 C py 36 2.443420 3 C s
23 2.054187 2 C py 68 1.775042 5 C py
Vector 84 Occ=0.000000D+00 E= 1.866813D+00
MO Center= 3.0D-01, 2.7D-04, -8.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -2.282238 7 O s 52 2.149646 4 C px
36 0.845615 3 C s 51 0.821312 4 C s
97 0.633944 7 O px 67 -0.606770 5 C px
71 -0.518608 5 C dxy 37 -0.513079 3 C px
41 0.487506 3 C dxy 55 0.468863 4 C dxx
Vector 85 Occ=0.000000D+00 E= 1.916792D+00
MO Center= -1.9D-01, -1.6D-02, 5.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -8.670249 3 C s 21 8.496734 2 C s
81 8.512684 6 C s 66 -7.938221 5 C s
6 -7.379054 1 C s 51 6.582970 4 C s
52 -6.378095 4 C px 7 -5.133105 1 C px
38 4.750108 3 C py 68 -4.008172 5 C py
Vector 86 Occ=0.000000D+00 E= 1.944231D+00
MO Center= 4.7D-01, -2.0D-02, -1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.695376 5 C s 53 3.272101 4 C py
51 -2.236452 4 C s 21 -2.126984 2 C s
6 1.980594 1 C s 37 -1.790394 3 C px
81 -1.751188 6 C s 68 1.626955 5 C py
83 -1.411772 6 C py 7 1.260290 1 C px
Vector 87 Occ=0.000000D+00 E= 1.989729D+00
MO Center= -5.3D-01, -2.8D-02, 1.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.812834 1 C s 51 -4.690741 4 C s
21 -4.443383 2 C s 66 4.259121 5 C s
36 3.855563 3 C s 81 -3.688165 6 C s
52 3.104860 4 C px 38 -2.862539 3 C py
68 2.664568 5 C py 83 -2.605125 6 C py
Vector 88 Occ=0.000000D+00 E= 1.990566D+00
MO Center= 6.4D-01, 4.9D-02, -1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.006202 3 C dyz 102 1.008252 7 O dxz
74 -0.965484 5 C dyz 54 0.716169 4 C pz
12 0.484394 1 C dxz 39 -0.395550 3 C pz
69 -0.374997 5 C pz 99 -0.342094 7 O pz
27 0.281897 2 C dxz 87 0.262851 6 C dxz
Vector 89 Occ=0.000000D+00 E= 1.992274D+00
MO Center= -4.4D-01, -3.8D-02, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.978431 3 C s 81 -3.682290 6 C s
6 3.381308 1 C s 51 -3.327544 4 C s
52 2.454895 4 C px 21 -2.334274 2 C s
38 -2.234996 3 C py 66 2.087085 5 C s
23 1.866139 2 C py 7 1.855409 1 C px
Vector 90 Occ=0.000000D+00 E= 2.094094D+00
MO Center= -4.4D-01, -2.4D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.278397 4 C px 36 2.213242 3 C s
66 2.118013 5 C s 51 -2.018404 4 C s
81 -1.627766 6 C s 21 -1.555133 2 C s
38 -1.284501 3 C py 67 -1.263533 5 C px
96 -1.226469 7 O s 37 -1.121998 3 C px
Vector 91 Occ=0.000000D+00 E= 2.137663D+00
MO Center= -4.8D-01, 4.3D-02, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.075253 6 C s 83 0.871012 6 C py
66 -0.834472 5 C s 17 0.665591 2 C s
52 -0.658278 4 C px 96 0.660460 7 O s
11 -0.654313 1 C dxy 77 -0.620934 6 C s
23 0.614868 2 C py 51 0.555512 4 C s
Vector 92 Occ=0.000000D+00 E= 2.152683D+00
MO Center= -3.6D-01, -1.4D-01, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.187934 4 C px 96 -1.626961 7 O s
51 -1.516227 4 C s 6 1.395445 1 C s
7 1.043278 1 C px 66 1.012613 5 C s
21 -0.708543 2 C s 47 0.666256 4 C s
36 0.635796 3 C s 2 -0.589073 1 C s
Vector 93 Occ=0.000000D+00 E= 2.160953D+00
MO Center= -4.7D-01, -1.9D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.719090 2 C dxz 72 -0.707094 5 C dxz
42 0.682680 3 C dxz 89 -0.651008 6 C dyz
87 -0.628680 6 C dxz 29 -0.616975 2 C dyz
44 0.614645 3 C dyz 74 0.603459 5 C dyz
14 -0.600078 1 C dyz 59 0.534217 4 C dyz
Vector 94 Occ=0.000000D+00 E= 2.262443D+00
MO Center= -9.9D-01, -1.2D-01, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.255770 1 C dxz 89 -1.027831 6 C dyz
29 0.913731 2 C dyz 102 -0.559091 7 O dxz
9 0.485655 1 C pz 84 -0.400286 6 C pz
24 -0.378948 2 C pz 57 -0.371438 4 C dxz
72 -0.360279 5 C dxz 54 -0.265966 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.274266D+00
MO Center= 1.8D-01, -8.2D-02, -4.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.537823 4 C py 66 3.222569 5 C s
36 -2.348203 3 C s 68 1.750698 5 C py
37 -1.385453 3 C px 38 1.288012 3 C py
101 0.904012 7 O dxy 67 0.897883 5 C px
21 -0.845839 2 C s 98 -0.841520 7 O py
Vector 96 Occ=0.000000D+00 E= 2.323801D+00
MO Center= -4.8D-01, -3.8D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.032182 2 C dxz 72 1.031098 5 C dxz
87 1.017118 6 C dxz 42 0.989680 3 C dxz
29 0.403898 2 C dyz 74 0.327921 5 C dyz
12 0.238650 1 C dxz 89 -0.190477 6 C dyz
57 0.165946 4 C dxz 44 -0.157321 3 C dyz
Vector 97 Occ=0.000000D+00 E= 2.325793D+00
MO Center= -3.8D-01, -2.8D-02, 1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.185885 4 C dyz 14 1.168015 1 C dyz
74 0.599248 5 C dyz 29 0.593894 2 C dyz
87 -0.515259 6 C dxz 42 -0.480079 3 C dxz
44 0.468265 3 C dyz 89 0.425135 6 C dyz
104 -0.303650 7 O dyz 27 0.253776 2 C dxz
Vector 98 Occ=0.000000D+00 E= 2.419707D+00
MO Center= 1.5D+00, 2.5D-01, -4.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -2.763151 7 O s 52 2.733912 4 C px
36 2.635429 3 C s 66 2.510550 5 C s
51 -2.225200 4 C s 38 -1.567899 3 C py
68 1.247851 5 C py 116 1.101463 13 H s
81 -0.911424 6 C s 92 0.860910 7 O s
Vector 99 Occ=0.000000D+00 E= 2.514990D+00
MO Center= 1.1D+00, 4.3D-02, -3.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.585457 4 C dxz 102 1.248863 7 O dxz
44 -0.612406 3 C dyz 74 0.585084 5 C dyz
89 -0.301673 6 C dyz 99 -0.273373 7 O pz
27 -0.253993 2 C dxz 12 0.232687 1 C dxz
29 0.195782 2 C dyz 72 -0.147985 5 C dxz
Vector 100 Occ=0.000000D+00 E= 2.559386D+00
MO Center= 2.5D-01, 2.2D-02, -7.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.897728 4 C s 36 -1.954643 3 C s
6 1.828002 1 C s 52 -1.821685 4 C px
66 -1.361063 5 C s 38 1.167224 3 C py
68 -0.829275 5 C py 21 -0.782750 2 C s
7 0.768615 1 C px 81 -0.656930 6 C s
Vector 101 Occ=0.000000D+00 E= 2.586836D+00
MO Center= -4.5D-01, 2.3D-02, 1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.442915 3 C s 66 -3.099004 5 C s
21 -2.900734 2 C s 81 2.334866 6 C s
53 -1.601999 4 C py 38 -1.304096 3 C py
23 1.128053 2 C py 68 -1.095940 5 C py
83 0.988136 6 C py 22 -0.930496 2 C px
Vector 102 Occ=0.000000D+00 E= 2.672509D+00
MO Center= 7.9D-02, -1.1D-01, -1.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.062866 1 C s 81 -4.477960 6 C s
21 -3.908528 2 C s 66 2.852373 5 C s
7 2.765169 1 C px 36 2.701452 3 C s
52 2.500068 4 C px 96 -2.386800 7 O s
83 -2.192812 6 C py 23 1.932853 2 C py
Vector 103 Occ=0.000000D+00 E= 2.676857D+00
MO Center= -4.4D-01, -4.2D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957617 1 C dyz 59 -0.949775 4 C dyz
87 -0.872321 6 C dxz 42 0.844856 3 C dxz
72 -0.819050 5 C dxz 27 0.795568 2 C dxz
29 0.527324 2 C dyz 74 -0.498720 5 C dyz
44 -0.445990 3 C dyz 89 0.422779 6 C dyz
Vector 104 Occ=0.000000D+00 E= 2.743851D+00
MO Center= -4.7D-01, -2.0D-02, 1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.742038 5 C s 36 -1.853100 3 C s
53 1.804407 4 C py 68 1.381648 5 C py
71 1.099561 5 C dxy 81 -1.047314 6 C s
6 1.036391 1 C s 83 -0.888327 6 C py
41 0.843445 3 C dxy 56 -0.834828 4 C dxy
Vector 105 Occ=0.000000D+00 E= 2.747964D+00
MO Center= -3.4D-01, -6.4D-02, 9.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.348480 5 C s 81 -2.863122 6 C s
21 -2.521000 2 C s 36 2.192089 3 C s
37 -1.673132 3 C px 67 -1.644227 5 C px
82 -1.587085 6 C px 52 1.463527 4 C px
22 -1.371990 2 C px 7 1.032767 1 C px
Vector 106 Occ=0.000000D+00 E= 2.767847D+00
MO Center= -3.6D-01, -1.5D-02, 9.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -5.637754 4 C s 36 5.154474 3 C s
6 4.446894 1 C s 21 -4.220072 2 C s
81 -3.869905 6 C s 66 3.823965 5 C s
38 -2.820191 3 C py 52 2.708032 4 C px
23 2.309872 2 C py 7 2.230727 1 C px
Vector 107 Occ=0.000000D+00 E= 2.860061D+00
MO Center= -6.3D-01, -5.2D-02, 1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.706256 1 C py 21 -1.474098 2 C s
11 1.453189 1 C dxy 23 1.237228 2 C py
53 -1.212662 4 C py 36 1.059756 3 C s
86 -1.044677 6 C dxy 26 -1.002587 2 C dxy
82 -0.985776 6 C px 56 -0.901540 4 C dxy
Vector 108 Occ=0.000000D+00 E= 2.969653D+00
MO Center= 9.7D-01, 5.8D-02, -2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.151673 4 C s 81 4.974891 6 C s
21 4.944141 2 C s 36 -4.861772 3 C s
6 -4.776596 1 C s 66 -4.725213 5 C s
7 -2.814319 1 C px 83 2.594746 6 C py
23 -2.262295 2 C py 68 -2.198060 5 C py
Vector 109 Occ=0.000000D+00 E= 3.127836D+00
MO Center= 2.3D-01, -1.1D-02, -6.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.714998 4 C dxy 82 -1.441220 6 C px
67 -1.368396 5 C px 8 1.277615 1 C py
37 1.154237 3 C px 22 1.084012 2 C px
53 -0.963687 4 C py 66 0.951677 5 C s
11 0.833476 1 C dxy 23 0.800250 2 C py
Vector 110 Occ=0.000000D+00 E= 3.445188D+00
MO Center= -3.8D-01, -4.6D-02, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -3.771294 6 C s 6 3.713030 1 C s
21 -3.693917 2 C s 36 3.651567 3 C s
66 3.538302 5 C s 51 -3.461606 4 C s
7 2.083434 1 C px 52 2.039569 4 C px
38 -1.827885 3 C py 83 -1.780182 6 C py
Vector 111 Occ=0.000000D+00 E= 3.967387D+00
MO Center= 2.0D+00, 3.9D-02, -5.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 6.652404 7 O s 52 -3.290784 4 C px
66 -1.978139 5 C s 36 -1.844829 3 C s
105 -1.769081 7 O dzz 103 -1.733286 7 O dyy
21 1.660257 2 C s 100 -1.649270 7 O dxx
81 1.410844 6 C s 47 -1.317764 4 C s
Vector 112 Occ=0.000000D+00 E= 4.129245D+00
MO Center= -9.3D-01, 1.4D-01, 2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.643488 1 C s 17 1.643974 2 C s
77 1.363079 6 C s 32 1.251124 3 C s
10 -0.945462 1 C dxx 15 -0.943705 1 C dzz
30 -0.942822 2 C dzz 62 0.924010 5 C s
28 -0.915714 2 C dyy 25 -0.909836 2 C dxx
Vector 113 Occ=0.000000D+00 E= 4.154325D+00
MO Center= -4.5D-01, -1.5D-01, 1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -1.663757 6 C s 32 1.527784 3 C s
62 -1.468290 5 C s 17 1.277970 2 C s
88 1.048259 6 C dyy 90 1.044982 6 C dzz
43 -0.974058 3 C dyy 85 0.969594 6 C dxx
45 -0.964130 3 C dzz 73 0.946383 5 C dyy
Vector 114 Occ=0.000000D+00 E= 4.219211D+00
MO Center= -1.4D-01, -3.4D-02, 4.1D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.459717 7 O s 52 -2.081903 4 C px
2 -1.597834 1 C s 62 1.475365 5 C s
6 -1.401175 1 C s 32 1.327804 3 C s
15 1.080374 1 C dzz 13 1.065554 1 C dyy
10 1.057308 1 C dxx 47 0.946913 4 C s
Vector 115 Occ=0.000000D+00 E= 4.365182D+00
MO Center= -4.6D-01, -4.4D-02, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.711083 2 C s 36 -1.697487 3 C s
66 1.667972 5 C s 17 1.480003 2 C s
62 1.484237 5 C s 81 -1.452659 6 C s
77 -1.367085 6 C s 32 -1.332817 3 C s
25 -1.204660 2 C dxx 70 -1.208276 5 C dxx
Vector 116 Occ=0.000000D+00 E= 4.444838D+00
MO Center= -4.4D-01, -6.7D-02, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.824598 7 O s 52 -2.107928 4 C px
6 1.987832 1 C s 47 1.626478 4 C s
2 1.510193 1 C s 55 -1.406885 4 C dxx
13 -1.339334 1 C dyy 58 -1.247217 4 C dyy
81 -1.210298 6 C s 77 -1.104429 6 C s
Vector 117 Occ=0.000000D+00 E= 4.764139D+00
MO Center= -5.1D-02, -1.1D-02, 1.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.291852 3 C s 66 4.203725 5 C s
51 -3.821447 4 C s 21 -3.797600 2 C s
81 -3.784025 6 C s 6 3.494002 1 C s
52 3.103710 4 C px 96 -2.261998 7 O s
38 -1.863844 3 C py 68 1.691314 5 C py
center of mass
--------------
x = 0.04348681 y = -0.01534904 z = -0.00106293
moments of inertia (a.u.)
------------------
319.535164524240 -19.527814100397 18.731631170887
-19.527814100397 684.916429098251 3.358052147435
18.731631170887 3.358052147435 1003.376139865602
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000
1 1 0 0 -0.002777 -0.045412 -0.045412 0.088047
1 0 1 0 0.540513 0.307611 0.307611 -0.074710
1 0 0 1 -0.005020 -0.000845 -0.000845 -0.003331
2 2 0 0 -27.330298 -204.600552 -204.600552 381.870807
2 1 1 0 3.198902 -5.369268 -5.369268 13.937439
2 1 0 1 -0.176106 5.152448 5.152448 -10.481003
2 0 2 0 -25.375071 -109.591817 -109.591817 193.808563
2 0 1 1 -0.152460 0.972260 0.972260 -2.096979
2 0 0 2 -32.717355 -16.510114 -16.510114 0.302873
Line search:
step= 1.00 grad=-1.4D-05 hess= 6.7D-06 energy= -307.107905 mode=accept
new step= 1.00 predicted energy= -307.107905
--------
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 -1.84740192 -0.10904723 0.05107249
2 C 6.0000 -1.21285813 1.12880035 0.02287787
3 C 6.0000 0.17638264 1.21125627 -0.01555017
4 C 6.0000 0.94031447 0.04355239 -0.02587067
5 C 6.0000 0.31127112 -1.20222170 0.00219646
6 C 6.0000 -1.07577117 -1.27031308 0.04040842
7 O 8.0000 2.29925333 0.05730299 -0.06283151
8 H 1.0000 -2.93135363 -0.16965339 0.08110548
9 H 1.0000 -1.79975796 2.04370145 0.03062766
10 H 1.0000 0.66787957 2.18295743 -0.03767089
11 H 1.0000 0.92358069 -2.09875019 -0.00660155
12 H 1.0000 -1.55929310 -2.24366109 0.06208412
13 H 1.0000 2.59988816 0.97528507 -0.07946153
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 271.5394735326
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0880470039 -0.0747097838 -0.0033305281
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
O 6-31G* 6 15 3s2p1d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 117
number of shells: 54
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 12.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 613
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=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 85.8
Time prior to 1st pass: 85.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244404
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -307.1079046508 -5.79D+02 4.80D-07 7.47D-10 88.9
d= 0,ls=0.0,diis 2 -307.1079046506 2.03D-10 8.31D-07 2.12D-09 91.9
Total DFT energy = -307.107904650586
One electron energy = -953.431130396960
Coulomb energy = 417.799807743535
Exchange-Corr. energy = -43.016055529740
Nuclear repulsion energy = 271.539473532579
Numeric. integr. density = 50.000009513930
Total iterative time = 6.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.925482D+01
MO Center= 2.3D+00, 5.7D-02, -6.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.992989 7 O s 92 0.025168 7 O s
Vector 2 Occ=2.000000D+00 E=-1.029610D+01
MO Center= 9.4D-01, 4.4D-02, -2.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.993393 4 C s 47 0.046209 4 C s
Vector 3 Occ=2.000000D+00 E=-1.023950D+01
MO Center= -1.2D+00, 1.1D+00, 2.2D-02, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.987315 2 C s 31 0.104112 3 C s
17 0.046176 2 C s 1 0.028868 1 C s
Vector 4 Occ=2.000000D+00 E=-1.023746D+01
MO Center= -1.1D+00, -1.3D+00, 4.0D-02, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.991704 6 C s 77 0.046425 6 C s
61 0.041925 5 C s 1 0.035172 1 C s
Vector 5 Occ=2.000000D+00 E=-1.023663D+01
MO Center= 1.6D-01, 1.2D+00, -1.5D-02, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.987751 3 C s 16 -0.104563 2 C s
32 0.046535 3 C s
Vector 6 Occ=2.000000D+00 E=-1.023023D+01
MO Center= 3.1D-01, -1.2D+00, 2.3D-03, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.992300 5 C s 62 0.046728 5 C s
76 -0.042009 6 C s
Vector 7 Occ=2.000000D+00 E=-1.022918D+01
MO Center= -1.8D+00, -1.1D-01, 5.1D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992145 1 C s 2 0.046613 1 C s
76 -0.036262 6 C s 16 -0.029498 2 C s
Vector 8 Occ=2.000000D+00 E=-1.090850D+00
MO Center= 2.1D+00, 1.9D-01, -5.8D-02, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.458825 7 O s 92 0.441199 7 O s
91 -0.201386 7 O s 47 0.152965 4 C s
116 0.121309 13 H s 48 0.115600 4 C px
94 0.084926 7 O py 46 -0.082557 4 C s
93 -0.079469 7 O px 52 -0.056204 4 C px
Vector 9 Occ=2.000000D+00 E=-8.722757D-01
MO Center= -4.5D-01, -9.1D-03, 1.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.181637 2 C s 77 0.177835 6 C s
2 0.176919 1 C s 32 0.173256 3 C s
62 0.169169 5 C s 47 0.149614 4 C s
21 0.125086 2 C s 81 0.120875 6 C s
6 0.109736 1 C s 66 0.104018 5 C s
Vector 10 Occ=2.000000D+00 E=-7.684223D-01
MO Center= -3.4D-01, -1.2D-02, 9.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.233654 5 C s 17 0.220556 2 C s
32 0.208882 3 C s 77 -0.195107 6 C s
66 -0.177704 5 C s 21 0.175209 2 C s
36 0.165669 3 C s 81 -0.149819 6 C s
49 0.137149 4 C py 61 0.121079 5 C s
Vector 11 Occ=2.000000D+00 E=-7.567829D-01
MO Center= -3.5D-01, -1.2D-02, 9.6D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.248223 1 C s 47 -0.235248 4 C s
6 0.193001 1 C s 51 -0.170212 4 C s
32 -0.156688 3 C s 77 0.147178 6 C s
1 -0.128659 1 C s 46 0.116012 4 C s
81 0.116466 6 C s 96 0.115165 7 O s
Vector 12 Occ=2.000000D+00 E=-6.408828D-01
MO Center= 1.9D-01, 7.6D-02, -5.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.190007 7 O py 49 0.188464 4 C py
77 0.180131 6 C s 32 0.171285 3 C s
93 0.167604 7 O px 63 -0.160646 5 C px
36 0.152474 3 C s 4 -0.138332 1 C py
81 0.138502 6 C s 18 0.128259 2 C px
Vector 13 Occ=2.000000D+00 E=-6.171948D-01
MO Center= -2.1D-01, -2.5D-03, 5.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.186348 5 C s 17 0.182152 2 C s
33 -0.178193 3 C px 93 0.178698 7 O px
78 0.176040 6 C px 47 -0.164924 4 C s
2 -0.159156 1 C s 66 0.147376 5 C s
21 0.138714 2 C s 49 -0.133592 4 C py
Vector 14 Occ=2.000000D+00 E=-5.582791D-01
MO Center= 3.4D-01, 7.0D-02, -9.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.245920 4 C px 93 -0.239565 7 O px
94 -0.196271 7 O py 34 0.190445 3 C py
19 0.165223 2 C py 79 -0.148321 6 C py
116 -0.141568 13 H s 64 -0.139053 5 C py
114 0.129974 12 H s 97 -0.123169 7 O px
Vector 15 Occ=2.000000D+00 E=-5.107397D-01
MO Center= -4.7D-01, -2.8D-02, 1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.247589 1 C px 33 -0.202381 3 C px
18 0.176860 2 C px 94 -0.175979 7 O py
106 -0.171114 8 H s 66 -0.163683 5 C s
96 0.146120 7 O s 112 -0.140691 11 H s
64 0.125626 5 C py 62 -0.112788 5 C s
Vector 16 Occ=2.000000D+00 E=-4.772610D-01
MO Center= -8.5D-03, 1.7D-01, -1.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.209679 4 C py 18 -0.203148 2 C px
93 -0.202137 7 O px 4 0.185905 1 C py
63 -0.186735 5 C px 34 -0.169262 3 C py
94 0.148648 7 O py 78 0.145578 6 C px
79 -0.142983 6 C py 97 -0.130850 7 O px
Vector 17 Occ=2.000000D+00 E=-4.476230D-01
MO Center= -5.6D-01, -7.3D-02, 1.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.245447 2 C py 64 0.208753 5 C py
48 -0.182275 4 C px 3 -0.173772 1 C px
78 -0.172154 6 C px 51 0.159964 4 C s
79 -0.155061 6 C py 114 0.144699 12 H s
108 0.143090 9 H s 93 0.138406 7 O px
Vector 18 Occ=2.000000D+00 E=-4.323012D-01
MO Center= -3.8D-01, -4.9D-02, 1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.221475 3 C py 64 0.222514 5 C py
79 0.217377 6 C py 19 0.196875 2 C py
18 -0.168000 2 C px 63 -0.157680 5 C px
112 -0.151747 11 H s 108 0.143213 9 H s
110 0.137631 10 H s 33 0.133686 3 C px
Vector 19 Occ=2.000000D+00 E=-4.211054D-01
MO Center= 1.2D+00, 5.0D-02, -3.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.414143 7 O pz 50 0.305662 4 C pz
99 0.283852 7 O pz 54 0.162697 4 C pz
35 0.159161 3 C pz 65 0.154637 5 C pz
20 0.098770 2 C pz 80 0.096086 6 C pz
39 0.093829 3 C pz 69 0.082810 5 C pz
Vector 20 Occ=2.000000D+00 E=-3.999546D-01
MO Center= 8.0D-01, -2.9D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.359017 7 O py 96 -0.225090 7 O s
98 0.225242 7 O py 63 0.215171 5 C px
93 -0.202556 7 O px 78 -0.198508 6 C px
4 -0.176421 1 C py 36 -0.172125 3 C s
3 0.156477 1 C px 97 -0.155411 7 O px
Vector 21 Occ=2.000000D+00 E=-3.685611D-01
MO Center= -8.7D-01, -1.5D-02, 2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.268820 1 C px 18 -0.251272 2 C px
33 0.239895 3 C px 78 -0.220443 6 C px
63 0.210439 5 C px 106 -0.199570 8 H s
107 -0.197584 8 H s 93 0.178915 7 O px
97 0.126591 7 O px 111 0.124139 10 H s
Vector 22 Occ=2.000000D+00 E=-3.463428D-01
MO Center= -9.5D-02, -3.7D-02, 3.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.274545 4 C py 4 -0.224807 1 C py
64 -0.219666 5 C py 79 0.219779 6 C py
19 0.207012 2 C py 34 -0.207465 3 C py
94 -0.179145 7 O py 109 0.162033 9 H s
113 0.162284 11 H s 108 0.153130 9 H s
Vector 23 Occ=2.000000D+00 E=-3.458688D-01
MO Center= -9.3D-02, -2.4D-04, 2.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.359332 7 O pz 99 0.270998 7 O pz
5 -0.258057 1 C pz 20 -0.233969 2 C pz
80 -0.225511 6 C pz 9 -0.157163 1 C pz
24 -0.149359 2 C pz 35 -0.142625 3 C pz
84 -0.143002 6 C pz 65 -0.131626 5 C pz
Vector 24 Occ=2.000000D+00 E=-2.600792D-01
MO Center= -4.3D-01, -4.8D-02, 1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301220 3 C pz 80 -0.298268 6 C pz
65 -0.288305 5 C pz 20 0.277776 2 C pz
39 0.227192 3 C pz 84 -0.214756 6 C pz
69 -0.210726 5 C pz 24 0.198594 2 C pz
59 0.036877 4 C dyz 14 0.032752 1 C dyz
Vector 25 Occ=2.000000D+00 E=-2.288516D-01
MO Center= 6.3D-02, -9.9D-03, -1.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.316658 7 O pz 5 0.310261 1 C pz
50 -0.277748 4 C pz 99 0.265999 7 O pz
9 0.241735 1 C pz 65 -0.221224 5 C pz
35 -0.202984 3 C pz 69 -0.177439 5 C pz
39 -0.169794 3 C pz 54 -0.170562 4 C pz
Vector 26 Occ=0.000000D+00 E= 6.935205D-03
MO Center= -4.7D-01, -3.1D-02, 1.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.439960 2 C pz 39 -0.428541 3 C pz
69 0.425947 5 C pz 84 -0.423322 6 C pz
20 0.318486 2 C pz 80 -0.311470 6 C pz
65 0.308607 5 C pz 35 -0.301958 3 C pz
59 -0.057773 4 C dyz 14 0.053648 1 C dyz
Vector 27 Occ=0.000000D+00 E= 2.355940D-02
MO Center= -4.1D-01, -3.5D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.510466 1 C pz 54 0.468101 4 C pz
50 0.403121 4 C pz 5 0.354429 1 C pz
84 -0.280488 6 C pz 24 -0.272104 2 C pz
39 -0.205853 3 C pz 80 -0.202450 6 C pz
99 -0.203419 7 O pz 69 -0.196390 5 C pz
Vector 28 Occ=0.000000D+00 E= 8.412853D-02
MO Center= 2.3D+00, 1.3D+00, -7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.330794 13 H s 96 -1.007373 7 O s
111 0.682817 10 H s 38 -0.654624 3 C py
98 -0.459849 7 O py 51 -0.371621 4 C s
52 0.326881 4 C px 94 -0.277568 7 O py
107 0.199205 8 H s 53 -0.180576 4 C py
Vector 29 Occ=0.000000D+00 E= 1.043607D-01
MO Center= -7.9D-01, 1.2D-01, 2.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -0.854812 9 H s 21 0.792782 2 C s
111 -0.792695 10 H s 115 -0.782888 12 H s
107 -0.764806 8 H s 81 0.727107 6 C s
113 -0.683854 11 H s 6 0.491607 1 C s
36 0.457307 3 C s 7 -0.348012 1 C px
Vector 30 Occ=0.000000D+00 E= 1.581258D-01
MO Center= -5.7D-01, -5.2D-04, 1.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -1.157039 12 H s 111 1.129606 10 H s
36 -0.944371 3 C s 109 0.884461 9 H s
81 0.868855 6 C s 21 -0.804511 2 C s
113 -0.787028 11 H s 107 -0.547515 8 H s
66 0.529117 5 C s 83 -0.497560 6 C py
Vector 31 Occ=0.000000D+00 E= 1.702213D-01
MO Center= -8.6D-01, -6.9D-02, 2.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.368531 1 C s 113 1.279775 11 H s
107 -1.191471 8 H s 109 -0.958935 9 H s
111 0.919347 10 H s 66 -0.686124 5 C s
23 0.679035 2 C py 67 -0.605755 5 C px
38 -0.568726 3 C py 68 0.569311 5 C py
Vector 32 Occ=0.000000D+00 E= 1.823976D-01
MO Center= -3.5D-01, -4.8D-02, 9.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.564793 5 C pz 39 0.555994 3 C pz
54 -0.558052 4 C pz 84 -0.546811 6 C pz
9 0.537915 1 C pz 24 -0.539660 2 C pz
50 -0.369051 4 C pz 65 0.288510 5 C pz
35 0.280444 3 C pz 80 -0.276436 6 C pz
Vector 33 Occ=0.000000D+00 E= 2.035954D-01
MO Center= -7.0D-01, -1.8D+00, 3.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.720432 12 H s 113 -1.518212 11 H s
68 -1.217277 5 C py 36 -1.210773 3 C s
81 -1.188812 6 C s 21 1.094936 2 C s
83 1.080072 6 C py 107 -0.799806 8 H s
51 0.732873 4 C s 7 -0.675606 1 C px
Vector 34 Occ=0.000000D+00 E= 2.044352D-01
MO Center= -1.6D+00, 1.1D+00, 3.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.668981 9 H s 107 -1.442810 8 H s
66 -1.336691 5 C s 111 -1.172294 10 H s
7 -1.111952 1 C px 38 1.041370 3 C py
51 0.979635 4 C s 23 -0.951853 2 C py
21 -0.867482 2 C s 22 0.807618 2 C px
Vector 35 Occ=0.000000D+00 E= 2.572911D-01
MO Center= 3.8D-01, 3.3D-01, -1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.791156 4 C s 6 1.759457 1 C s
36 -1.172626 3 C s 7 0.974649 1 C px
21 -0.879225 2 C s 23 0.870184 2 C py
83 -0.826736 6 C py 52 0.789639 4 C px
96 -0.767658 7 O s 81 -0.714109 6 C s
Vector 36 Occ=0.000000D+00 E= 3.108961D-01
MO Center= 3.4D-01, -2.0D-01, -7.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.416261 4 C s 68 -1.723837 5 C py
52 -1.703086 4 C px 66 -1.463236 5 C s
7 1.047638 1 C px 81 -1.026322 6 C s
38 0.988104 3 C py 53 -0.933693 4 C py
107 0.865626 8 H s 21 -0.755435 2 C s
Vector 37 Occ=0.000000D+00 E= 3.157100D-01
MO Center= -1.1D+00, -2.8D-02, 2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.483059 2 C s 81 -2.316363 6 C s
8 -1.714279 1 C py 37 1.528256 3 C px
67 -1.404421 5 C px 83 -1.099513 6 C py
23 -0.974237 2 C py 113 0.839298 11 H s
53 -0.752849 4 C py 111 -0.681417 10 H s
Vector 38 Occ=0.000000D+00 E= 3.552811D-01
MO Center= -5.2D-01, -2.8D-01, 1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.171706 1 C s 66 -2.052140 5 C s
82 2.034531 6 C px 51 -2.006540 4 C s
67 1.599995 5 C px 37 1.503113 3 C px
96 1.020715 7 O s 23 1.001380 2 C py
21 0.875323 2 C s 52 -0.872194 4 C px
Vector 39 Occ=0.000000D+00 E= 3.666918D-01
MO Center= -1.2D-01, 2.9D-01, 7.3D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.745137 3 C s 66 -1.783141 5 C s
22 -1.736955 2 C px 53 -1.608699 4 C py
38 -1.176516 3 C py 52 1.157923 4 C px
8 -1.019619 1 C py 6 -1.011389 1 C s
82 0.838375 6 C px 96 -0.706384 7 O s
Vector 40 Occ=0.000000D+00 E= 4.963545D-01
MO Center= -3.6D-01, -1.6D-02, 9.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.278326 3 C px 8 2.064363 1 C py
68 -1.510526 5 C py 53 -1.476030 4 C py
67 -1.441415 5 C px 22 1.367882 2 C px
83 1.003673 6 C py 82 -0.881853 6 C px
66 -0.810741 5 C s 21 0.777709 2 C s
Vector 41 Occ=0.000000D+00 E= 5.308022D-01
MO Center= 1.7D-01, -1.5D-01, -3.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.840267 3 C s 66 3.771214 5 C s
52 3.618174 4 C px 81 -3.591086 6 C s
21 -3.532899 2 C s 6 3.340095 1 C s
51 -2.508941 4 C s 7 2.478365 1 C px
38 -2.468900 3 C py 83 -2.276970 6 C py
Vector 42 Occ=0.000000D+00 E= 5.443511D-01
MO Center= -4.0D-01, 3.6D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.473173 3 C pz 65 0.421964 5 C pz
20 0.418790 2 C pz 5 0.410541 1 C pz
50 0.409664 4 C pz 80 0.404036 6 C pz
54 -0.346916 4 C pz 39 -0.330129 3 C pz
24 -0.305461 2 C pz 84 -0.299230 6 C pz
Vector 43 Occ=0.000000D+00 E= 5.589541D-01
MO Center= -3.2D-01, -2.0D-02, 8.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.485707 4 C s 81 1.105120 6 C s
21 1.090111 2 C s 23 -0.769776 2 C py
83 0.609391 6 C py 6 -0.548511 1 C s
52 -0.514572 4 C px 82 0.497847 6 C px
7 -0.478084 1 C px 32 -0.469500 3 C s
Vector 44 Occ=0.000000D+00 E= 5.868144D-01
MO Center= -4.0D-01, 1.6D-01, 9.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.792130 6 C px 53 2.477980 4 C py
67 2.483086 5 C px 8 -2.338161 1 C py
22 -2.136333 2 C px 23 -2.016131 2 C py
37 -1.957446 3 C px 38 1.603451 3 C py
68 1.048093 5 C py 83 -0.958482 6 C py
Vector 45 Occ=0.000000D+00 E= 6.156466D-01
MO Center= -6.4D-01, 7.6D-02, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.063327 4 C s 21 1.004679 2 C s
81 1.006590 6 C s 38 0.996617 3 C py
82 0.918366 6 C px 7 -0.640751 1 C px
36 -0.576896 3 C s 68 -0.560019 5 C py
66 -0.537015 5 C s 37 -0.476936 3 C px
Vector 46 Occ=0.000000D+00 E= 6.200253D-01
MO Center= -4.2D-01, -4.5D-02, 1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.652816 3 C pz 35 0.625267 3 C pz
80 -0.590637 6 C pz 84 0.579177 6 C pz
65 -0.409969 5 C pz 69 0.403642 5 C pz
20 0.344114 2 C pz 24 -0.326376 2 C pz
5 -0.224143 1 C pz 9 0.213354 1 C pz
Vector 47 Occ=0.000000D+00 E= 6.256474D-01
MO Center= -5.6D-01, 7.7D-03, 1.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.579115 1 C pz 9 -0.565623 1 C pz
24 -0.529876 2 C pz 20 0.503036 2 C pz
69 0.497659 5 C pz 65 -0.487737 5 C pz
50 -0.459469 4 C pz 54 0.449511 4 C pz
39 0.214263 3 C pz 35 -0.175725 3 C pz
Vector 48 Occ=0.000000D+00 E= 6.330275D-01
MO Center= -1.6D+00, 1.4D-01, 4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.757020 2 C s 81 0.685944 6 C s
106 -0.459103 8 H s 82 -0.442404 6 C px
2 -0.438385 1 C s 78 0.416817 6 C px
18 0.408741 2 C px 17 -0.397531 2 C s
23 -0.378375 2 C py 83 0.366672 6 C py
Vector 49 Occ=0.000000D+00 E= 6.369707D-01
MO Center= 3.0D-01, -2.0D-02, -8.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.611526 1 C s 51 -1.333791 4 C s
7 1.322000 1 C px 21 -1.273805 2 C s
22 -1.242891 2 C px 81 -1.175470 6 C s
83 -1.154168 6 C py 36 0.943761 3 C s
66 0.830764 5 C s 37 -0.794845 3 C px
Vector 50 Occ=0.000000D+00 E= 6.393745D-01
MO Center= -8.0D-01, -4.2D-01, 2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.935040 6 C s 8 -0.762070 1 C py
37 0.641648 3 C px 36 -0.613949 3 C s
21 0.602065 2 C s 7 -0.590165 1 C px
4 0.556901 1 C py 6 -0.557205 1 C s
51 0.550630 4 C s 23 -0.535864 2 C py
Vector 51 Occ=0.000000D+00 E= 6.620445D-01
MO Center= 4.4D-01, 9.1D-02, -1.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.062164 4 C py 8 -1.529224 1 C py
82 1.063131 6 C px 67 0.948365 5 C px
22 -0.769241 2 C px 23 -0.743805 2 C py
37 -0.638109 3 C px 21 0.630204 2 C s
38 0.629031 3 C py 68 0.457854 5 C py
Vector 52 Occ=0.000000D+00 E= 6.870776D-01
MO Center= -5.0D-01, -6.7D-02, 1.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.977245 2 C pz 69 0.931792 5 C pz
84 -0.832032 6 C pz 39 -0.811406 3 C pz
20 -0.595609 2 C pz 65 -0.576389 5 C pz
80 0.520141 6 C pz 35 0.480005 3 C pz
9 -0.170443 1 C pz 5 0.108354 1 C pz
Vector 53 Occ=0.000000D+00 E= 6.975814D-01
MO Center= -6.0D-01, -8.9D-02, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.105915 1 C pz 54 0.995196 4 C pz
84 -0.751939 6 C pz 5 -0.644957 1 C pz
50 -0.576116 4 C pz 24 -0.533168 2 C pz
39 -0.497399 3 C pz 80 0.449686 6 C pz
20 0.315694 2 C pz 69 -0.289033 5 C pz
Vector 54 Occ=0.000000D+00 E= 7.755058D-01
MO Center= 1.9D+00, 1.6D-01, -5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.306352 4 C px 67 -2.178295 5 C px
21 -1.740296 2 C s 81 -1.633941 6 C s
37 -1.562039 3 C px 36 1.435312 3 C s
96 -1.319229 7 O s 82 -1.169829 6 C px
38 -1.160605 3 C py 97 1.062210 7 O px
Vector 55 Occ=0.000000D+00 E= 7.807449D-01
MO Center= -2.4D-01, -3.7D-02, 6.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.438315 4 C pz 69 -1.262468 5 C pz
39 -1.245902 3 C pz 84 1.112545 6 C pz
9 -1.105287 1 C pz 24 1.100834 2 C pz
50 -0.541798 4 C pz 65 0.453549 5 C pz
35 0.440763 3 C pz 5 0.412219 1 C pz
Vector 56 Occ=0.000000D+00 E= 8.610331D-01
MO Center= -3.3D-01, 5.0D-01, 4.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.191605 3 C py 23 -1.814751 2 C py
111 -1.796770 10 H s 83 -1.668691 6 C py
109 1.491777 9 H s 67 -1.418001 5 C px
22 1.344691 2 C px 37 1.325090 3 C px
115 -1.297826 12 H s 68 1.266324 5 C py
Vector 57 Occ=0.000000D+00 E= 8.638947D-01
MO Center= -8.9D-01, -1.7D-01, 2.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.796418 1 C px 83 -3.115715 6 C py
81 -2.850035 6 C s 21 -2.782305 2 C s
6 2.592919 1 C s 23 2.497004 2 C py
66 2.454728 5 C s 36 2.034169 3 C s
22 -1.995995 2 C px 68 2.001013 5 C py
Vector 58 Occ=0.000000D+00 E= 8.748486D-01
MO Center= -1.1D+00, 2.8D-01, 2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.874303 1 C px 107 1.667509 8 H s
23 1.350751 2 C py 111 -1.355748 10 H s
67 1.265363 5 C px 52 -1.198570 4 C px
37 1.191195 3 C px 68 -1.097385 5 C py
38 1.051380 3 C py 113 -0.989564 11 H s
Vector 59 Occ=0.000000D+00 E= 8.880634D-01
MO Center= -3.9D-01, -3.7D-01, 1.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.582111 11 H s 67 1.473546 5 C px
83 -1.141758 6 C py 109 1.133705 9 H s
68 -1.077161 5 C py 36 -1.021996 3 C s
115 -0.966632 12 H s 23 -0.907342 2 C py
7 0.738154 1 C px 81 0.732176 6 C s
Vector 60 Occ=0.000000D+00 E= 9.190692D-01
MO Center= 9.4D-01, 2.1D-01, -2.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.872469 4 C s 6 -2.211586 1 C s
37 -2.076934 3 C px 23 -1.630227 2 C py
68 -1.572223 5 C py 21 -1.490219 2 C s
83 1.384633 6 C py 22 -1.295952 2 C px
81 -1.157248 6 C s 38 1.149703 3 C py
Vector 61 Occ=0.000000D+00 E= 9.501868D-01
MO Center= -1.1D+00, -2.4D-01, 3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.307171 6 C s 21 1.296218 2 C s
51 1.172221 4 C s 68 -1.103202 5 C py
107 -1.055183 8 H s 113 -1.043850 11 H s
115 -1.031502 12 H s 109 -0.949591 9 H s
52 -0.907707 4 C px 38 0.887467 3 C py
Vector 62 Occ=0.000000D+00 E= 9.562825D-01
MO Center= 2.7D-01, -5.9D-01, -2.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.278068 6 C px 8 -2.885286 1 C py
67 2.024493 5 C px 53 1.979761 4 C py
6 1.777652 1 C s 68 1.652170 5 C py
51 -1.620322 4 C s 83 -1.587659 6 C py
66 -1.427692 5 C s 22 -1.268916 2 C px
Vector 63 Occ=0.000000D+00 E= 9.778637D-01
MO Center= -9.3D-01, 1.9D-01, 2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.538045 1 C py 81 3.161214 6 C s
21 -2.806331 2 C s 36 -2.804355 3 C s
22 2.568772 2 C px 66 1.661470 5 C s
53 1.633932 4 C py 6 1.520506 1 C s
23 1.464150 2 C py 82 -1.250984 6 C px
Vector 64 Occ=0.000000D+00 E= 9.800856D-01
MO Center= 2.2D+00, 6.1D-02, -6.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.247270 7 O pz 54 -0.922089 4 C pz
95 -0.914399 7 O pz 39 0.300679 3 C pz
69 0.274058 5 C pz 50 0.272380 4 C pz
44 0.105634 3 C dyz 9 0.094109 1 C pz
74 -0.093710 5 C dyz 102 0.064929 7 O dxz
Vector 65 Occ=0.000000D+00 E= 1.012000D+00
MO Center= 3.3D-03, 3.7D-01, -3.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.412421 4 C py 37 -3.892577 3 C px
22 -3.323229 2 C px 67 3.275600 5 C px
38 3.054920 3 C py 68 2.740770 5 C py
82 2.308827 6 C px 8 -2.157637 1 C py
81 2.163953 6 C s 21 -2.006478 2 C s
Vector 66 Occ=0.000000D+00 E= 1.058353D+00
MO Center= 5.7D-01, 4.5D-02, -1.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.961359 1 C s 36 -2.172426 3 C s
51 2.108560 4 C s 81 -1.943509 6 C s
82 1.883768 6 C px 8 -1.448889 1 C py
37 -1.324139 3 C px 66 -1.120986 5 C s
53 1.039480 4 C py 96 -0.999705 7 O s
Vector 67 Occ=0.000000D+00 E= 1.117926D+00
MO Center= -4.8D-01, -1.1D-01, 1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.856267 1 C s 66 -2.830509 5 C s
82 1.551759 6 C px 51 1.427238 4 C s
23 1.388266 2 C py 36 -1.366943 3 C s
52 -1.262708 4 C px 22 1.157713 2 C px
83 -1.151231 6 C py 7 -1.120836 1 C px
Vector 68 Occ=0.000000D+00 E= 1.133453D+00
MO Center= -3.9D-01, 1.7D-01, 9.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.788259 2 C s 66 2.924439 5 C s
81 -2.562967 6 C s 36 -2.236807 3 C s
8 -1.783676 1 C py 51 -1.124416 4 C s
53 1.103854 4 C py 68 1.076967 5 C py
62 -1.042430 5 C s 37 0.904669 3 C px
Vector 69 Occ=0.000000D+00 E= 1.195668D+00
MO Center= -5.6D-01, 3.9D-02, 1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.934098 3 C py 68 -1.936045 5 C py
83 1.732423 6 C py 51 1.699487 4 C s
81 -1.689475 6 C s 21 -1.127683 2 C s
53 -1.051082 4 C py 36 1.010663 3 C s
52 -1.007804 4 C px 23 -0.989207 2 C py
Vector 70 Occ=0.000000D+00 E= 1.224419D+00
MO Center= 3.6D-01, -3.3D-01, -6.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.290688 4 C py 66 4.773519 5 C s
36 -4.178974 3 C s 67 2.784690 5 C px
37 -2.450474 3 C px 23 -1.261026 2 C py
113 -0.855932 11 H s 38 0.767010 3 C py
52 -0.767766 4 C px 77 0.753156 6 C s
Vector 71 Occ=0.000000D+00 E= 1.254492D+00
MO Center= -3.1D-01, -1.7D-02, 8.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.654542 4 C dyz 14 0.538284 1 C dyz
42 0.522363 3 C dxz 87 0.493722 6 C dxz
72 -0.476144 5 C dxz 27 -0.472624 2 C dxz
74 -0.335176 5 C dyz 29 -0.292801 2 C dyz
44 -0.286682 3 C dyz 89 -0.243260 6 C dyz
Vector 72 Occ=0.000000D+00 E= 1.290991D+00
MO Center= 1.6D+00, -1.3D-01, -4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.512256 4 C py 66 2.038340 5 C s
36 -1.761847 3 C s 98 -1.717026 7 O py
37 -1.303510 3 C px 52 -0.999435 4 C px
97 -0.967634 7 O px 7 -0.948847 1 C px
81 -0.883004 6 C s 117 0.635322 13 H s
Vector 73 Occ=0.000000D+00 E= 1.363014D+00
MO Center= 9.0D-01, 3.8D-02, -2.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.927424 4 C dxz 102 -0.713407 7 O dxz
44 0.538210 3 C dyz 74 -0.502766 5 C dyz
89 -0.312822 6 C dyz 12 -0.302585 1 C dxz
29 0.275833 2 C dyz 99 -0.252916 7 O pz
54 0.239724 4 C pz 27 -0.146332 2 C dxz
Vector 74 Occ=0.000000D+00 E= 1.394862D+00
MO Center= -3.7D-01, 2.5D-02, 9.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.217780 4 C s 7 3.388457 1 C px
36 -3.355282 3 C s 52 -2.979720 4 C px
38 2.013006 3 C py 53 1.740471 4 C py
68 -1.670902 5 C py 6 1.658567 1 C s
67 1.351072 5 C px 66 -1.241259 5 C s
Vector 75 Occ=0.000000D+00 E= 1.451324D+00
MO Center= -5.1D-01, -9.3D-03, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.597123 2 C dxz 12 0.588290 1 C dxz
87 0.579535 6 C dxz 42 -0.519640 3 C dxz
29 -0.516306 2 C dyz 72 -0.513976 5 C dxz
89 0.483419 6 C dyz 57 0.412357 4 C dxz
102 -0.405222 7 O dxz 20 -0.105126 2 C pz
Vector 76 Occ=0.000000D+00 E= 1.465992D+00
MO Center= -4.3D-01, -7.5D-02, 1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.675904 3 C s 38 -3.467053 3 C py
66 -3.266754 5 C s 83 3.194377 6 C py
81 3.019398 6 C s 23 2.873375 2 C py
68 -2.811546 5 C py 21 -2.594784 2 C s
67 1.688110 5 C px 22 -1.665589 2 C px
Vector 77 Occ=0.000000D+00 E= 1.475968D+00
MO Center= -2.5D-01, -2.1D-02, 4.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.791181 4 C dyz 14 0.743570 1 C dyz
74 0.579671 5 C dyz 44 0.542024 3 C dyz
29 -0.415171 2 C dyz 89 -0.396270 6 C dyz
104 -0.328810 7 O dyz 27 -0.321700 2 C dxz
87 0.245687 6 C dxz 84 0.111656 6 C pz
Vector 78 Occ=0.000000D+00 E= 1.501014D+00
MO Center= -1.0D+00, -8.5D-02, 2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.959186 1 C dxz 42 0.561950 3 C dxz
72 0.537371 5 C dxz 89 0.494831 6 C dyz
87 -0.475776 6 C dxz 29 -0.464673 2 C dyz
27 -0.425987 2 C dxz 57 0.182920 4 C dxz
5 -0.172709 1 C pz 54 -0.161105 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.521180D+00
MO Center= -6.3D-01, -1.0D-01, 1.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.743291 6 C dyz 29 0.699023 2 C dyz
72 -0.553922 5 C dxz 44 0.531174 3 C dyz
74 0.488138 5 C dyz 27 -0.444674 2 C dxz
42 0.438832 3 C dxz 87 0.425580 6 C dxz
14 -0.342715 1 C dyz 80 -0.135625 6 C pz
Vector 80 Occ=0.000000D+00 E= 1.693252D+00
MO Center= 3.3D-01, 7.7D-02, -9.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 4.352858 7 O s 6 3.242016 1 C s
52 -2.734564 4 C px 51 -2.318917 4 C s
7 2.148182 1 C px 23 1.981304 2 C py
36 1.900277 3 C s 83 -1.650920 6 C py
81 -1.618776 6 C s 21 -1.606580 2 C s
Vector 81 Occ=0.000000D+00 E= 1.740293D+00
MO Center= 2.1D+00, 4.8D-02, -5.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.650620 7 O dyz 44 0.358665 3 C dyz
74 0.283492 5 C dyz 14 0.159258 1 C dyz
42 -0.146319 3 C dxz 72 0.105272 5 C dxz
39 -0.104601 3 C pz 69 0.083831 5 C pz
99 -0.063242 7 O pz 65 -0.052954 5 C pz
Vector 82 Occ=0.000000D+00 E= 1.784872D+00
MO Center= 9.6D-02, 1.8D-01, -4.2D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.009112 3 C s 51 -2.578967 4 C s
6 2.432367 1 C s 21 -2.399316 2 C s
81 -2.361581 6 C s 53 -2.069418 4 C py
23 1.783781 2 C py 7 1.764423 1 C px
38 -1.150581 3 C py 83 -1.022148 6 C py
Vector 83 Occ=0.000000D+00 E= 1.808660D+00
MO Center= -4.4D-02, -1.6D-01, 2.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -4.453560 4 C s 6 4.261388 1 C s
81 -4.191504 6 C s 66 4.137975 5 C s
21 -3.907789 2 C s 7 2.939813 1 C px
83 -2.799003 6 C py 36 2.443454 3 C s
23 2.054202 2 C py 68 1.775037 5 C py
Vector 84 Occ=0.000000D+00 E= 1.866813D+00
MO Center= 3.0D-01, 2.3D-04, -8.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -2.282230 7 O s 52 2.149641 4 C px
36 0.845588 3 C s 51 0.821294 4 C s
97 0.633941 7 O px 67 -0.606748 5 C px
71 -0.518623 5 C dxy 37 -0.513102 3 C px
41 0.487491 3 C dxy 55 0.468862 4 C dxx
Vector 85 Occ=0.000000D+00 E= 1.916792D+00
MO Center= -1.9D-01, -1.6D-02, 5.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -8.670262 3 C s 21 8.496715 2 C s
81 8.512667 6 C s 66 -7.938179 5 C s
6 -7.379029 1 C s 51 6.582952 4 C s
52 -6.378093 4 C px 7 -5.133091 1 C px
38 4.750106 3 C py 68 -4.008156 5 C py
Vector 86 Occ=0.000000D+00 E= 1.944231D+00
MO Center= 4.7D-01, -2.0D-02, -1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.695425 5 C s 53 3.272094 4 C py
51 -2.236505 4 C s 21 -2.127055 2 C s
6 1.980669 1 C s 37 -1.790409 3 C px
81 -1.751244 6 C s 68 1.626986 5 C py
83 -1.411802 6 C py 7 1.260338 1 C px
Vector 87 Occ=0.000000D+00 E= 1.989729D+00
MO Center= -5.3D-01, -2.8D-02, 1.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.812877 1 C s 51 -4.690802 4 C s
21 -4.443456 2 C s 66 4.259148 5 C s
36 3.855662 3 C s 81 -3.688211 6 C s
52 3.104909 4 C px 38 -2.862595 3 C py
68 2.664585 5 C py 83 -2.605136 6 C py
Vector 88 Occ=0.000000D+00 E= 1.990566D+00
MO Center= 6.4D-01, 4.9D-02, -1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.006198 3 C dyz 102 1.008253 7 O dxz
74 -0.965489 5 C dyz 54 0.716170 4 C pz
12 0.484396 1 C dxz 39 -0.395548 3 C pz
69 -0.375000 5 C pz 99 -0.342094 7 O pz
27 0.281889 2 C dxz 87 0.262859 6 C dxz
Vector 89 Occ=0.000000D+00 E= 1.992274D+00
MO Center= -4.4D-01, -3.8D-02, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.978349 3 C s 81 -3.682193 6 C s
6 3.381241 1 C s 51 -3.327448 4 C s
52 2.454826 4 C px 21 -2.334198 2 C s
38 -2.234945 3 C py 66 2.086981 5 C s
23 1.866111 2 C py 7 1.855359 1 C px
Vector 90 Occ=0.000000D+00 E= 2.094094D+00
MO Center= -4.4D-01, -2.4D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.278396 4 C px 36 2.213258 3 C s
66 2.117999 5 C s 51 -2.018405 4 C s
81 -1.627747 6 C s 21 -1.555151 2 C s
38 -1.284507 3 C py 67 -1.263539 5 C px
96 -1.226464 7 O s 37 -1.121995 3 C px
Vector 91 Occ=0.000000D+00 E= 2.137663D+00
MO Center= -4.8D-01, 4.3D-02, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.075282 6 C s 83 0.871045 6 C py
66 -0.834462 5 C s 17 0.665591 2 C s
52 -0.658201 4 C px 96 0.660385 7 O s
11 -0.654329 1 C dxy 77 -0.620958 6 C s
23 0.614856 2 C py 51 0.555477 4 C s
Vector 92 Occ=0.000000D+00 E= 2.152682D+00
MO Center= -3.6D-01, -1.4D-01, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.187973 4 C px 96 -1.627005 7 O s
51 -1.516257 4 C s 6 1.395472 1 C s
7 1.043300 1 C px 66 1.012643 5 C s
21 -0.708524 2 C s 47 0.666265 4 C s
36 0.635812 3 C s 2 -0.589087 1 C s
Vector 93 Occ=0.000000D+00 E= 2.160953D+00
MO Center= -4.7D-01, -1.9D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.719070 2 C dxz 72 -0.707120 5 C dxz
42 0.682655 3 C dxz 89 -0.651032 6 C dyz
87 -0.628697 6 C dxz 29 -0.616956 2 C dyz
44 0.614648 3 C dyz 74 0.603453 5 C dyz
14 -0.600078 1 C dyz 59 0.534217 4 C dyz
Vector 94 Occ=0.000000D+00 E= 2.262442D+00
MO Center= -9.9D-01, -1.2D-01, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.255769 1 C dxz 89 -1.027820 6 C dyz
29 0.913738 2 C dyz 102 -0.559091 7 O dxz
9 0.485655 1 C pz 84 -0.400280 6 C pz
24 -0.378953 2 C pz 57 -0.371437 4 C dxz
72 -0.360265 5 C dxz 54 -0.265966 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.274266D+00
MO Center= 1.8D-01, -8.2D-02, -4.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.537825 4 C py 66 3.222582 5 C s
36 -2.348193 3 C s 68 1.750709 5 C py
37 -1.385447 3 C px 38 1.288001 3 C py
101 0.904008 7 O dxy 67 0.897887 5 C px
21 -0.845824 2 C s 98 -0.841523 7 O py
Vector 96 Occ=0.000000D+00 E= 2.323801D+00
MO Center= -4.8D-01, -3.8D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.032164 2 C dxz 72 1.031080 5 C dxz
87 1.017156 6 C dxz 42 0.989718 3 C dxz
29 0.403840 2 C dyz 74 0.327891 5 C dyz
12 0.238651 1 C dxz 89 -0.190525 6 C dyz
57 0.165948 4 C dxz 44 -0.157343 3 C dyz
Vector 97 Occ=0.000000D+00 E= 2.325793D+00
MO Center= -3.8D-01, -2.8D-02, 1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.185887 4 C dyz 14 1.168026 1 C dyz
74 0.599268 5 C dyz 29 0.593944 2 C dyz
87 -0.515181 6 C dxz 42 -0.480011 3 C dxz
44 0.468252 3 C dyz 89 0.425104 6 C dyz
104 -0.303650 7 O dyz 27 0.253853 2 C dxz
Vector 98 Occ=0.000000D+00 E= 2.419707D+00
MO Center= 1.5D+00, 2.5D-01, -4.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -2.763146 7 O s 52 2.733903 4 C px
36 2.635410 3 C s 66 2.510542 5 C s
51 -2.225183 4 C s 38 -1.567892 3 C py
68 1.247842 5 C py 116 1.101463 13 H s
81 -0.911433 6 C s 92 0.860908 7 O s
Vector 99 Occ=0.000000D+00 E= 2.514990D+00
MO Center= 1.1D+00, 4.3D-02, -3.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.585457 4 C dxz 102 1.248863 7 O dxz
44 -0.612410 3 C dyz 74 0.585079 5 C dyz
89 -0.301670 6 C dyz 99 -0.273373 7 O pz
27 -0.253999 2 C dxz 12 0.232686 1 C dxz
29 0.195782 2 C dyz 72 -0.147982 5 C dxz
Vector 100 Occ=0.000000D+00 E= 2.559386D+00
MO Center= 2.5D-01, 2.2D-02, -7.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.897729 4 C s 36 -1.954658 3 C s
6 1.828004 1 C s 52 -1.821686 4 C px
66 -1.361048 5 C s 38 1.167231 3 C py
68 -0.829267 5 C py 21 -0.782748 2 C s
7 0.768617 1 C px 81 -0.656935 6 C s
Vector 101 Occ=0.000000D+00 E= 2.586836D+00
MO Center= -4.5D-01, 2.3D-02, 1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.442759 3 C s 66 -3.099166 5 C s
21 -2.900560 2 C s 81 2.335052 6 C s
53 -1.602001 4 C py 38 -1.304023 3 C py
23 1.127980 2 C py 68 -1.096008 5 C py
83 0.988219 6 C py 22 -0.930439 2 C px
Vector 102 Occ=0.000000D+00 E= 2.672508D+00
MO Center= 7.9D-02, -1.1D-01, -1.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.062874 1 C s 81 -4.477934 6 C s
21 -3.908589 2 C s 66 2.852332 5 C s
7 2.765176 1 C px 36 2.701534 3 C s
52 2.500083 4 C px 96 -2.386806 7 O s
83 -2.192798 6 C py 23 1.932874 2 C py
Vector 103 Occ=0.000000D+00 E= 2.676857D+00
MO Center= -4.4D-01, -4.2D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957616 1 C dyz 59 -0.949776 4 C dyz
87 -0.872309 6 C dxz 42 0.844868 3 C dxz
72 -0.819040 5 C dxz 27 0.795579 2 C dxz
29 0.527329 2 C dyz 74 -0.498715 5 C dyz
44 -0.445994 3 C dyz 89 0.422774 6 C dyz
Vector 104 Occ=0.000000D+00 E= 2.743851D+00
MO Center= -4.7D-01, -2.0D-02, 1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.742287 5 C s 36 -1.852930 3 C s
53 1.804445 4 C py 68 1.381716 5 C py
71 1.099541 5 C dxy 81 -1.047558 6 C s
6 1.036517 1 C s 83 -0.888404 6 C py
41 0.843506 3 C dxy 56 -0.834841 4 C dxy
Vector 105 Occ=0.000000D+00 E= 2.747964D+00
MO Center= -3.4D-01, -6.4D-02, 9.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.348256 5 C s 81 -2.862999 6 C s
21 -2.521048 2 C s 36 2.192250 3 C s
37 -1.673110 3 C px 67 -1.644243 5 C px
82 -1.587068 6 C px 52 1.463514 4 C px
22 -1.372020 2 C px 7 1.032738 1 C px
Vector 106 Occ=0.000000D+00 E= 2.767846D+00
MO Center= -3.6D-01, -1.5D-02, 9.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -5.637747 4 C s 36 5.154490 3 C s
6 4.446881 1 C s 21 -4.220074 2 C s
81 -3.869882 6 C s 66 3.823937 5 C s
38 -2.820191 3 C py 52 2.708031 4 C px
23 2.309865 2 C py 7 2.230720 1 C px
Vector 107 Occ=0.000000D+00 E= 2.860061D+00
MO Center= -6.3D-01, -5.2D-02, 1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.706257 1 C py 21 -1.474080 2 C s
11 1.453190 1 C dxy 23 1.237236 2 C py
53 -1.212668 4 C py 36 1.059735 3 C s
86 -1.044669 6 C dxy 26 -1.002593 2 C dxy
82 -0.985757 6 C px 56 -0.901537 4 C dxy
Vector 108 Occ=0.000000D+00 E= 2.969652D+00
MO Center= 9.7D-01, 5.8D-02, -2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.151676 4 C s 81 4.974879 6 C s
21 4.944158 2 C s 36 -4.861798 3 C s
6 -4.776594 1 C s 66 -4.725197 5 C s
7 -2.814318 1 C px 83 2.594738 6 C py
23 -2.262301 2 C py 68 -2.198052 5 C py
Vector 109 Occ=0.000000D+00 E= 3.127836D+00
MO Center= 2.3D-01, -1.1D-02, -6.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.715000 4 C dxy 82 -1.441210 6 C px
67 -1.368388 5 C px 8 1.277614 1 C py
37 1.154246 3 C px 22 1.084019 2 C px
53 -0.963689 4 C py 66 0.951672 5 C s
11 0.833474 1 C dxy 23 0.800255 2 C py
Vector 110 Occ=0.000000D+00 E= 3.445187D+00
MO Center= -3.8D-01, -4.6D-02, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -3.771287 6 C s 6 3.713028 1 C s
21 -3.693920 2 C s 36 3.651576 3 C s
66 3.538291 5 C s 51 -3.461605 4 C s
7 2.083432 1 C px 52 2.039570 4 C px
38 -1.827889 3 C py 83 -1.780178 6 C py
Vector 111 Occ=0.000000D+00 E= 3.967387D+00
MO Center= 2.0D+00, 3.9D-02, -5.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 6.652403 7 O s 52 -3.290784 4 C px
66 -1.978146 5 C s 36 -1.844825 3 C s
105 -1.769080 7 O dzz 103 -1.733285 7 O dyy
21 1.660254 2 C s 100 -1.649269 7 O dxx
81 1.410846 6 C s 47 -1.317763 4 C s
Vector 112 Occ=0.000000D+00 E= 4.129245D+00
MO Center= -9.3D-01, 1.4D-01, 2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.643554 1 C s 17 1.643722 2 C s
77 1.363403 6 C s 32 1.250833 3 C s
10 -0.945501 1 C dxx 15 -0.943747 1 C dzz
30 -0.942661 2 C dzz 62 0.924285 5 C s
28 -0.915544 2 C dyy 25 -0.909693 2 C dxx
Vector 113 Occ=0.000000D+00 E= 4.154324D+00
MO Center= -4.5D-01, -1.5D-01, 1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -1.663504 6 C s 32 1.527979 3 C s
62 -1.468156 5 C s 17 1.278297 2 C s
88 1.048127 6 C dyy 90 1.044840 6 C dzz
43 -0.974169 3 C dyy 85 0.969455 6 C dxx
45 -0.964237 3 C dzz 73 0.946310 5 C dyy
Vector 114 Occ=0.000000D+00 E= 4.219211D+00
MO Center= -1.4D-01, -3.4D-02, 4.1D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.459722 7 O s 52 -2.081907 4 C px
2 -1.597848 1 C s 62 1.475352 5 C s
6 -1.401189 1 C s 32 1.327824 3 C s
15 1.080383 1 C dzz 13 1.065565 1 C dyy
10 1.057317 1 C dxx 47 0.946912 4 C s
Vector 115 Occ=0.000000D+00 E= 4.365182D+00
MO Center= -4.6D-01, -4.4D-02, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.711018 2 C s 36 -1.697466 3 C s
66 1.668000 5 C s 17 1.479989 2 C s
62 1.484216 5 C s 81 -1.452732 6 C s
77 -1.367106 6 C s 32 -1.332842 3 C s
25 -1.204647 2 C dxx 70 -1.208267 5 C dxx
Vector 116 Occ=0.000000D+00 E= 4.444837D+00
MO Center= -4.4D-01, -6.7D-02, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.824594 7 O s 52 -2.107922 4 C px
6 1.987842 1 C s 47 1.626478 4 C s
2 1.510195 1 C s 55 -1.406884 4 C dxx
13 -1.339337 1 C dyy 58 -1.247217 4 C dyy
81 -1.210267 6 C s 77 -1.104387 6 C s
Vector 117 Occ=0.000000D+00 E= 4.764138D+00
MO Center= -5.1D-02, -1.1D-02, 1.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.291871 3 C s 66 4.203710 5 C s
51 -3.821448 4 C s 21 -3.797614 2 C s
81 -3.784009 6 C s 6 3.494000 1 C s
52 3.103714 4 C px 96 -2.262003 7 O s
38 -1.863849 3 C py 68 1.691311 5 C py
center of mass
--------------
x = 0.04348681 y = -0.01534904 z = -0.00106293
moments of inertia (a.u.)
------------------
319.535164524240 -19.527814100397 18.731631170887
-19.527814100397 684.916429098251 3.358052147435
18.731631170887 3.358052147435 1003.376139865602
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000
1 1 0 0 -0.002769 -0.045408 -0.045408 0.088047
1 0 1 0 0.540637 0.307673 0.307673 -0.074710
1 0 0 1 -0.005021 -0.000845 -0.000845 -0.003331
2 2 0 0 -27.330318 -204.600563 -204.600563 381.870807
2 1 1 0 3.198817 -5.369311 -5.369311 13.937439
2 1 0 1 -0.176104 5.152449 5.152449 -10.481003
2 0 2 0 -25.375068 -109.591815 -109.591815 193.808563
2 0 1 1 -0.152458 0.972261 0.972261 -2.096979
2 0 0 2 -32.717346 -16.510110 -16.510110 0.302873
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 117
number of shells: 54
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 12.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 613
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=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491083 -0.206069 0.096513 0.000112 -0.000066 -0.000010
2 C -2.291970 2.133123 0.043233 -0.000012 -0.000040 0.000005
3 C 0.333315 2.288942 -0.029386 0.000178 0.000030 0.000000
4 C 1.776937 0.082302 -0.048888 -0.000354 -0.000002 0.000014
5 C 0.588217 -2.271870 0.004151 0.000381 0.000100 -0.000007
6 C -2.032913 -2.400544 0.076361 -0.000169 0.000049 0.000004
7 O 4.344959 0.108287 -0.118734 0.000292 0.000197 -0.000006
8 H -5.539455 -0.320598 0.153267 -0.000128 -0.000005 0.000008
9 H -3.401049 3.862036 0.057878 -0.000098 0.000067 0.000000
10 H 1.262109 4.125191 -0.071188 0.000030 0.000056 -0.000008
11 H 1.745314 -3.966063 -0.012475 -0.000048 -0.000089 -0.000003
12 H -2.946637 -4.239905 0.117322 -0.000076 -0.000092 0.000001
13 H 4.913076 1.843022 -0.150161 -0.000108 -0.000205 0.000002
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 5.25 |
----------------------------------------
| WALL | 0.02 | 5.25 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -307.10790465 -7.3D-06 0.00023 0.00006 0.00121 0.00380 102.3
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 1.39130 0.00007
2 Stretch 1 6 1.39430 -0.00002
3 Stretch 1 8 1.08606 0.00013
4 Stretch 2 3 1.39222 0.00015
5 Stretch 2 9 1.08699 0.00011
6 Stretch 3 4 1.39543 0.00001
7 Stretch 3 10 1.08916 0.00006
8 Stretch 4 5 1.39586 -0.00001
9 Stretch 4 7 1.35951 0.00019
10 Stretch 5 6 1.38924 0.00023
11 Stretch 5 11 1.08571 0.00005
12 Stretch 6 12 1.08705 0.00012
13 Stretch 7 13 0.96610 -0.00023
14 Bend 1 2 3 120.55462 0.00000
15 Bend 1 2 9 120.16245 -0.00003
16 Bend 1 6 5 120.79266 -0.00002
17 Bend 1 6 12 119.96296 -0.00001
18 Bend 2 1 6 119.23877 0.00001
19 Bend 2 1 8 120.35822 -0.00001
20 Bend 2 3 4 119.79677 -0.00003
21 Bend 2 3 10 120.24506 0.00001
22 Bend 3 2 9 119.28293 0.00002
23 Bend 3 4 5 119.99805 0.00005
24 Bend 3 4 7 122.61279 -0.00003
25 Bend 4 3 10 119.95817 0.00001
26 Bend 4 5 6 119.61912 -0.00002
27 Bend 4 5 11 118.85857 0.00006
28 Bend 4 7 13 108.73138 -0.00004
29 Bend 5 4 7 117.38916 -0.00002
30 Bend 5 6 12 119.24439 0.00002
31 Bend 6 1 8 120.40301 -0.00000
32 Bend 6 5 11 121.52231 -0.00004
33 Torsion 1 2 3 4 -0.00257 -0.00000
34 Torsion 1 2 3 10 179.98980 -0.00000
35 Torsion 1 6 5 4 -0.00022 -0.00000
36 Torsion 1 6 5 11 -179.99287 0.00000
37 Torsion 2 1 6 5 0.00250 0.00000
38 Torsion 2 1 6 12 -179.99542 0.00000
39 Torsion 2 3 4 5 0.00486 0.00000
40 Torsion 2 3 4 7 -179.99836 -0.00000
41 Torsion 3 2 1 6 -0.00109 0.00000
42 Torsion 3 2 1 8 179.99495 -0.00000
43 Torsion 3 4 5 6 -0.00348 -0.00000
44 Torsion 3 4 5 11 179.98937 -0.00000
45 Torsion 3 4 7 13 -0.01963 -0.00000
46 Torsion 4 3 2 9 -179.99877 0.00000
47 Torsion 4 5 6 12 179.99772 -0.00000
48 Torsion 5 4 3 10 -179.98752 0.00000
49 Torsion 5 4 7 13 179.97722 -0.00000
50 Torsion 5 6 1 8 -179.99354 0.00000
51 Torsion 6 1 2 9 179.99507 -0.00000
52 Torsion 6 5 4 7 179.99958 0.00000
53 Torsion 7 4 3 10 0.00925 0.00000
54 Torsion 7 4 5 11 -0.00757 -0.00000
55 Torsion 8 1 2 9 -0.00889 -0.00000
56 Torsion 8 1 6 12 0.00854 0.00000
57 Torsion 9 2 3 10 -0.00640 -0.00000
58 Torsion 11 5 6 12 0.00506 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
O 6-31G* 6 15 3s2p1d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 117
number of shells: 54
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 12.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 613
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=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 102.4
Time prior to 1st pass: 102.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244404
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -307.1079049127 -5.79D+02 1.16D-05 8.51D-07 105.5
d= 0,ls=0.0,diis 2 -307.1079050525 -1.40D-07 6.06D-06 1.32D-07 108.5
Total DFT energy = -307.107905052494
One electron energy = -953.458062304299
Coulomb energy = 417.813873369693
Exchange-Corr. energy = -43.016512852048
Nuclear repulsion energy = 271.552796734161
Numeric. integr. density = 50.000009546419
Total iterative time = 6.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.925498D+01
MO Center= 2.3D+00, 5.7D-02, -6.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.992989 7 O s 92 0.025167 7 O s
Vector 2 Occ=2.000000D+00 E=-1.029615D+01
MO Center= 9.4D-01, 4.4D-02, -2.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.993393 4 C s 47 0.046211 4 C s
Vector 3 Occ=2.000000D+00 E=-1.023932D+01
MO Center= -1.2D+00, 1.1D+00, 2.2D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.986894 2 C s 31 0.107948 3 C s
17 0.046158 2 C s 1 0.029050 1 C s
Vector 4 Occ=2.000000D+00 E=-1.023733D+01
MO Center= -1.1D+00, -1.3D+00, 4.0D-02, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.991674 6 C s 77 0.046427 6 C s
61 0.042511 5 C s 1 0.035197 1 C s
Vector 5 Occ=2.000000D+00 E=-1.023655D+01
MO Center= 1.6D-01, 1.2D+00, -1.5D-02, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.987336 3 C s 16 -0.108399 2 C s
32 0.046519 3 C s
Vector 6 Occ=2.000000D+00 E=-1.023019D+01
MO Center= 3.1D-01, -1.2D+00, 2.3D-03, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.992283 5 C s 62 0.046729 5 C s
76 -0.042622 6 C s
Vector 7 Occ=2.000000D+00 E=-1.022906D+01
MO Center= -1.8D+00, -1.1D-01, 5.1D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992147 1 C s 2 0.046615 1 C s
76 -0.036265 6 C s 16 -0.029695 2 C s
Vector 8 Occ=2.000000D+00 E=-1.090963D+00
MO Center= 2.1D+00, 1.9D-01, -5.8D-02, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.458906 7 O s 92 0.441200 7 O s
91 -0.201391 7 O s 47 0.153028 4 C s
116 0.121197 13 H s 48 0.115685 4 C px
94 0.084846 7 O py 46 -0.082591 4 C s
93 -0.079539 7 O px 52 -0.056284 4 C px
Vector 9 Occ=2.000000D+00 E=-8.722653D-01
MO Center= -4.5D-01, -9.4D-03, 1.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.181593 2 C s 77 0.177853 6 C s
2 0.176858 1 C s 32 0.173256 3 C s
62 0.169234 5 C s 47 0.149613 4 C s
21 0.125002 2 C s 81 0.120849 6 C s
6 0.109719 1 C s 66 0.104094 5 C s
Vector 10 Occ=2.000000D+00 E=-7.684127D-01
MO Center= -3.4D-01, -1.2D-02, 9.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.233706 5 C s 17 0.220612 2 C s
32 0.208818 3 C s 77 -0.195003 6 C s
66 -0.177706 5 C s 21 0.175218 2 C s
36 0.165604 3 C s 81 -0.149736 6 C s
49 0.137118 4 C py 61 0.121107 5 C s
Vector 11 Occ=2.000000D+00 E=-7.567603D-01
MO Center= -3.5D-01, -1.2D-02, 9.6D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.248185 1 C s 47 -0.235229 4 C s
6 0.192967 1 C s 51 -0.170202 4 C s
32 -0.156753 3 C s 77 0.147323 6 C s
1 -0.128646 1 C s 46 0.116001 4 C s
81 0.116553 6 C s 96 0.115218 7 O s
Vector 12 Occ=2.000000D+00 E=-6.408979D-01
MO Center= 1.9D-01, 7.6D-02, -6.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.190211 7 O py 49 0.188255 4 C py
77 0.179959 6 C s 32 0.171200 3 C s
93 0.168084 7 O px 63 -0.160704 5 C px
36 0.152405 3 C s 4 -0.138034 1 C py
81 0.138314 6 C s 18 0.128249 2 C px
Vector 13 Occ=2.000000D+00 E=-6.171989D-01
MO Center= -2.1D-01, -2.2D-03, 5.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.186419 5 C s 17 0.182304 2 C s
33 -0.178305 3 C px 93 0.178566 7 O px
78 0.176007 6 C px 47 -0.164731 4 C s
2 -0.158989 1 C s 66 0.147383 5 C s
21 0.138765 2 C s 49 -0.133956 4 C py
Vector 14 Occ=2.000000D+00 E=-5.583295D-01
MO Center= 3.4D-01, 7.0D-02, -9.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.245985 4 C px 93 -0.239628 7 O px
94 -0.196132 7 O py 34 0.190426 3 C py
19 0.165190 2 C py 79 -0.148349 6 C py
116 -0.141535 13 H s 64 -0.139112 5 C py
114 0.130017 12 H s 97 -0.123196 7 O px
Vector 15 Occ=2.000000D+00 E=-5.107426D-01
MO Center= -4.7D-01, -2.8D-02, 1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.247718 1 C px 33 -0.202256 3 C px
18 0.176751 2 C px 94 -0.175812 7 O py
106 -0.171183 8 H s 66 -0.163652 5 C s
96 0.146018 7 O s 112 -0.140725 11 H s
64 0.125616 5 C py 62 -0.112734 5 C s
Vector 16 Occ=2.000000D+00 E=-4.772772D-01
MO Center= -7.5D-03, 1.7D-01, -1.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.209643 4 C py 18 -0.203206 2 C px
93 -0.202277 7 O px 4 0.186035 1 C py
63 -0.186866 5 C px 34 -0.168986 3 C py
94 0.148999 7 O py 78 0.145898 6 C px
79 -0.142671 6 C py 97 -0.130954 7 O px
Vector 17 Occ=2.000000D+00 E=-4.475947D-01
MO Center= -5.6D-01, -7.3D-02, 1.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.245271 2 C py 64 0.208534 5 C py
48 -0.182214 4 C px 3 -0.173543 1 C px
78 -0.172207 6 C px 51 0.160146 4 C s
79 -0.155375 6 C py 114 0.144935 12 H s
108 0.143114 9 H s 93 0.138222 7 O px
Vector 18 Occ=2.000000D+00 E=-4.322556D-01
MO Center= -3.8D-01, -4.9D-02, 1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.222662 5 C py 34 0.221372 3 C py
79 0.217379 6 C py 19 0.197179 2 C py
18 -0.167840 2 C px 63 -0.157674 5 C px
112 -0.151793 11 H s 108 0.143286 9 H s
110 0.137538 10 H s 33 0.133544 3 C px
Vector 19 Occ=2.000000D+00 E=-4.211846D-01
MO Center= 1.2D+00, 5.0D-02, -3.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.414493 7 O pz 50 0.305665 4 C pz
99 0.284076 7 O pz 54 0.162666 4 C pz
35 0.158992 3 C pz 65 0.154504 5 C pz
20 0.098578 2 C pz 80 0.095933 6 C pz
39 0.093718 3 C pz 69 0.082730 5 C pz
Vector 20 Occ=2.000000D+00 E=-3.999790D-01
MO Center= 8.0D-01, -2.9D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.359117 7 O py 96 -0.224999 7 O s
98 0.225330 7 O py 63 0.215130 5 C px
93 -0.202505 7 O px 78 -0.198486 6 C px
4 -0.176478 1 C py 36 -0.172164 3 C s
3 0.156425 1 C px 97 -0.155387 7 O px
Vector 21 Occ=2.000000D+00 E=-3.685687D-01
MO Center= -8.7D-01, -1.4D-02, 2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.269035 1 C px 18 -0.251509 2 C px
33 0.240158 3 C px 78 -0.220370 6 C px
63 0.210287 5 C px 106 -0.199687 8 H s
107 -0.197697 8 H s 93 0.178815 7 O px
97 0.126547 7 O px 111 0.124073 10 H s
Vector 22 Occ=2.000000D+00 E=-3.462645D-01
MO Center= -9.6D-02, -3.8D-02, 3.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.274711 4 C py 4 -0.224936 1 C py
64 -0.219850 5 C py 79 0.219817 6 C py
19 0.207093 2 C py 34 -0.207566 3 C py
94 -0.178881 7 O py 109 0.161968 9 H s
113 0.162363 11 H s 108 0.153047 9 H s
Vector 23 Occ=2.000000D+00 E=-3.458859D-01
MO Center= -9.4D-02, -4.8D-04, 2.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.359070 7 O pz 99 0.270806 7 O pz
5 -0.257995 1 C pz 20 -0.233966 2 C pz
80 -0.225575 6 C pz 9 -0.157109 1 C pz
24 -0.149327 2 C pz 35 -0.142806 3 C pz
84 -0.143023 6 C pz 65 -0.131892 5 C pz
Vector 24 Occ=2.000000D+00 E=-2.600604D-01
MO Center= -4.3D-01, -4.8D-02, 1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301188 3 C pz 80 -0.298218 6 C pz
65 -0.288380 5 C pz 20 0.277809 2 C pz
39 0.227161 3 C pz 84 -0.214697 6 C pz
69 -0.210773 5 C pz 24 0.198604 2 C pz
59 0.036873 4 C dyz 14 0.032749 1 C dyz
Vector 25 Occ=2.000000D+00 E=-2.288196D-01
MO Center= 6.2D-02, -9.8D-03, -1.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.316509 7 O pz 5 0.310342 1 C pz
50 -0.277791 4 C pz 99 0.265896 7 O pz
9 0.241795 1 C pz 65 -0.221095 5 C pz
35 -0.203034 3 C pz 69 -0.177364 5 C pz
39 -0.169854 3 C pz 54 -0.170639 4 C pz
Vector 26 Occ=0.000000D+00 E= 7.029259D-03
MO Center= -4.7D-01, -3.2D-02, 1.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.440017 2 C pz 39 -0.428615 3 C pz
69 0.426072 5 C pz 84 -0.423505 6 C pz
20 0.318438 2 C pz 80 -0.311499 6 C pz
65 0.308592 5 C pz 35 -0.301927 3 C pz
59 -0.057777 4 C dyz 14 0.053649 1 C dyz
Vector 27 Occ=0.000000D+00 E= 2.357912D-02
MO Center= -4.1D-01, -3.5D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.510416 1 C pz 54 0.468180 4 C pz
50 0.403204 4 C pz 5 0.354385 1 C pz
84 -0.280301 6 C pz 24 -0.272076 2 C pz
39 -0.205881 3 C pz 99 -0.203522 7 O pz
80 -0.202324 6 C pz 69 -0.196427 5 C pz
Vector 28 Occ=0.000000D+00 E= 8.400245D-02
MO Center= 2.3D+00, 1.3D+00, -7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.331275 13 H s 96 -1.007656 7 O s
111 0.680083 10 H s 38 -0.653197 3 C py
98 -0.460045 7 O py 51 -0.370609 4 C s
52 0.326561 4 C px 94 -0.277830 7 O py
107 0.197619 8 H s 53 -0.180634 4 C py
Vector 29 Occ=0.000000D+00 E= 1.044261D-01
MO Center= -8.0D-01, 1.3D-01, 2.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -0.855054 9 H s 21 0.793177 2 C s
111 -0.794678 10 H s 115 -0.782776 12 H s
107 -0.765180 8 H s 81 0.727396 6 C s
113 -0.684212 11 H s 6 0.491692 1 C s
36 0.457836 3 C s 7 -0.348185 1 C px
Vector 30 Occ=0.000000D+00 E= 1.581660D-01
MO Center= -5.7D-01, -1.4D-03, 1.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -1.156775 12 H s 111 1.129772 10 H s
36 -0.944920 3 C s 109 0.884908 9 H s
81 0.869304 6 C s 21 -0.803986 2 C s
113 -0.789218 11 H s 107 -0.546531 8 H s
66 0.529928 5 C s 83 -0.497271 6 C py
Vector 31 Occ=0.000000D+00 E= 1.703108D-01
MO Center= -8.6D-01, -6.9D-02, 2.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.369756 1 C s 113 1.279753 11 H s
107 -1.192845 8 H s 109 -0.958016 9 H s
111 0.920338 10 H s 66 -0.686035 5 C s
23 0.678961 2 C py 67 -0.605798 5 C px
38 -0.569175 3 C py 68 0.569352 5 C py
Vector 32 Occ=0.000000D+00 E= 1.824712D-01
MO Center= -3.5D-01, -4.8D-02, 9.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.564805 5 C pz 39 0.556036 3 C pz
54 -0.557939 4 C pz 84 -0.547001 6 C pz
9 0.538110 1 C pz 24 -0.539903 2 C pz
50 -0.369014 4 C pz 65 0.288466 5 C pz
35 0.280427 3 C pz 80 -0.276465 6 C pz
Vector 33 Occ=0.000000D+00 E= 2.036471D-01
MO Center= -7.1D-01, -1.8D+00, 3.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.725277 12 H s 113 -1.516166 11 H s
68 -1.219265 5 C py 36 -1.210992 3 C s
81 -1.185839 6 C s 21 1.090599 2 C s
83 1.083771 6 C py 107 -0.809355 8 H s
51 0.739663 4 C s 7 -0.683054 1 C px
Vector 34 Occ=0.000000D+00 E= 2.045015D-01
MO Center= -1.6D+00, 1.1D+00, 3.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.671220 9 H s 107 -1.438009 8 H s
66 -1.340794 5 C s 111 -1.175494 10 H s
7 -1.108396 1 C px 38 1.042176 3 C py
51 0.975968 4 C s 23 -0.953110 2 C py
21 -0.874403 2 C s 22 0.805150 2 C px
Vector 35 Occ=0.000000D+00 E= 2.573576D-01
MO Center= 3.8D-01, 3.2D-01, -1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.791748 4 C s 6 1.759409 1 C s
36 -1.172091 3 C s 7 0.974929 1 C px
21 -0.879126 2 C s 23 0.870006 2 C py
83 -0.827159 6 C py 52 0.790661 4 C px
96 -0.769076 7 O s 81 -0.714729 6 C s
Vector 36 Occ=0.000000D+00 E= 3.108955D-01
MO Center= 3.4D-01, -2.0D-01, -7.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.415259 4 C s 68 -1.723738 5 C py
52 -1.705272 4 C px 66 -1.466462 5 C s
7 1.047849 1 C px 81 -1.023768 6 C s
38 0.987862 3 C py 53 -0.933520 4 C py
107 0.866029 8 H s 21 -0.755910 2 C s
Vector 37 Occ=0.000000D+00 E= 3.158177D-01
MO Center= -1.1D+00, -2.9D-02, 2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.483877 2 C s 81 -2.318231 6 C s
8 -1.715566 1 C py 37 1.528238 3 C px
67 -1.405313 5 C px 83 -1.100377 6 C py
23 -0.974777 2 C py 113 0.839647 11 H s
53 -0.753544 4 C py 111 -0.681861 10 H s
Vector 38 Occ=0.000000D+00 E= 3.553738D-01
MO Center= -5.2D-01, -2.8D-01, 1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.171079 1 C s 66 -2.053922 5 C s
82 2.036295 6 C px 51 -2.009833 4 C s
67 1.601583 5 C px 37 1.503511 3 C px
96 1.020256 7 O s 23 1.001486 2 C py
21 0.875941 2 C s 81 0.875285 6 C s
Vector 39 Occ=0.000000D+00 E= 3.667409D-01
MO Center= -1.2D-01, 3.0D-01, 7.0D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.745628 3 C s 66 -1.779778 5 C s
22 -1.737403 2 C px 53 -1.607429 4 C py
38 -1.176456 3 C py 52 1.160348 4 C px
6 -1.013609 1 C s 8 -1.018332 1 C py
82 0.835941 6 C px 96 -0.708442 7 O s
Vector 40 Occ=0.000000D+00 E= 4.964128D-01
MO Center= -3.6D-01, -1.6D-02, 9.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.277048 3 C px 8 2.060497 1 C py
68 -1.508955 5 C py 53 -1.472584 4 C py
67 -1.440717 5 C px 22 1.365805 2 C px
83 1.001952 6 C py 82 -0.879471 6 C px
66 -0.809023 5 C s 21 0.780088 2 C s
Vector 41 Occ=0.000000D+00 E= 5.308176D-01
MO Center= 1.7D-01, -1.5D-01, -3.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.841126 3 C s 66 3.771535 5 C s
52 3.618678 4 C px 81 -3.590987 6 C s
21 -3.532628 2 C s 6 3.340261 1 C s
51 -2.503093 4 C s 7 2.478209 1 C px
38 -2.466848 3 C py 83 -2.276588 6 C py
Vector 42 Occ=0.000000D+00 E= 5.443745D-01
MO Center= -4.0D-01, 3.5D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.473188 3 C pz 65 0.422117 5 C pz
20 0.418572 2 C pz 5 0.410380 1 C pz
50 0.409891 4 C pz 80 0.403962 6 C pz
54 -0.347241 4 C pz 39 -0.330062 3 C pz
24 -0.305299 2 C pz 84 -0.299203 6 C pz
Vector 43 Occ=0.000000D+00 E= 5.590535D-01
MO Center= -3.2D-01, -2.0D-02, 8.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.491457 4 C s 81 1.111756 6 C s
21 1.096696 2 C s 23 -0.772315 2 C py
83 0.614061 6 C py 6 -0.554545 1 C s
52 -0.522901 4 C px 82 0.498650 6 C px
7 -0.482528 1 C px 32 -0.469132 3 C s
Vector 44 Occ=0.000000D+00 E= 5.868179D-01
MO Center= -4.0D-01, 1.6D-01, 9.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.795738 6 C px 53 2.478561 4 C py
67 2.486547 5 C px 8 -2.342577 1 C py
22 -2.140476 2 C px 23 -2.017636 2 C py
37 -1.961331 3 C px 38 1.603561 3 C py
68 1.048408 5 C py 83 -0.959082 6 C py
Vector 45 Occ=0.000000D+00 E= 6.157328D-01
MO Center= -6.4D-01, 7.3D-02, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.059102 4 C s 21 1.001754 2 C s
81 1.004696 6 C s 38 0.995698 3 C py
82 0.919480 6 C px 7 -0.638045 1 C px
36 -0.575035 3 C s 68 -0.558454 5 C py
66 -0.536074 5 C s 37 -0.479234 3 C px
Vector 46 Occ=0.000000D+00 E= 6.200467D-01
MO Center= -4.2D-01, -4.5D-02, 1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.652536 3 C pz 35 0.625054 3 C pz
80 -0.590413 6 C pz 84 0.578898 6 C pz
65 -0.410744 5 C pz 69 0.404666 5 C pz
20 0.344564 2 C pz 24 -0.326803 2 C pz
5 -0.223334 1 C pz 9 0.212520 1 C pz
Vector 47 Occ=0.000000D+00 E= 6.256745D-01
MO Center= -5.6D-01, 8.0D-03, 1.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.579465 1 C pz 9 -0.565978 1 C pz
24 -0.529324 2 C pz 20 0.502680 2 C pz
69 0.496809 5 C pz 65 -0.487001 5 C pz
50 -0.459815 4 C pz 54 0.450188 4 C pz
39 0.214381 3 C pz 35 -0.176056 3 C pz
Vector 48 Occ=0.000000D+00 E= 6.330740D-01
MO Center= -1.6D+00, 1.4D-01, 4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.759875 2 C s 81 0.687242 6 C s
106 -0.458427 8 H s 82 -0.441476 6 C px
2 -0.438615 1 C s 78 0.416430 6 C px
18 0.408109 2 C px 17 -0.398666 2 C s
23 -0.378008 2 C py 83 0.367102 6 C py
Vector 49 Occ=0.000000D+00 E= 6.370145D-01
MO Center= 3.1D-01, -1.7D-02, -8.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.619648 1 C s 51 -1.341493 4 C s
7 1.329251 1 C px 21 -1.283250 2 C s
22 -1.243796 2 C px 81 -1.185732 6 C s
83 -1.157701 6 C py 36 0.952097 3 C s
66 0.835570 5 C s 37 -0.797035 3 C px
Vector 50 Occ=0.000000D+00 E= 6.394414D-01
MO Center= -8.1D-01, -4.3D-01, 2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.931265 6 C s 8 -0.765943 1 C py
37 0.636205 3 C px 36 -0.608351 3 C s
21 0.595391 2 C s 7 -0.582328 1 C px
4 0.557683 1 C py 6 -0.545559 1 C s
51 0.540340 4 C s 23 -0.532970 2 C py
Vector 51 Occ=0.000000D+00 E= 6.620948D-01
MO Center= 4.4D-01, 9.2D-02, -1.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.061362 4 C py 8 -1.531322 1 C py
82 1.064951 6 C px 67 0.949807 5 C px
22 -0.770359 2 C px 23 -0.743976 2 C py
37 -0.639334 3 C px 21 0.629103 2 C s
38 0.629423 3 C py 68 0.456504 5 C py
Vector 52 Occ=0.000000D+00 E= 6.871369D-01
MO Center= -5.0D-01, -6.7D-02, 1.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.977350 2 C pz 69 0.931903 5 C pz
84 -0.832363 6 C pz 39 -0.811205 3 C pz
20 -0.595740 2 C pz 65 -0.576304 5 C pz
80 0.520318 6 C pz 35 0.479851 3 C pz
9 -0.170335 1 C pz 5 0.108315 1 C pz
Vector 53 Occ=0.000000D+00 E= 6.976028D-01
MO Center= -6.0D-01, -8.8D-02, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.105680 1 C pz 54 0.995523 4 C pz
84 -0.751363 6 C pz 5 -0.644987 1 C pz
50 -0.576065 4 C pz 24 -0.532592 2 C pz
39 -0.498137 3 C pz 80 0.449429 6 C pz
20 0.315488 2 C pz 69 -0.289527 5 C pz
Vector 54 Occ=0.000000D+00 E= 7.754129D-01
MO Center= 1.9D+00, 1.6D-01, -5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.302230 4 C px 67 -2.176689 5 C px
21 -1.735864 2 C s 81 -1.630943 6 C s
37 -1.556953 3 C px 36 1.432093 3 C s
96 -1.318438 7 O s 82 -1.169229 6 C px
38 -1.157831 3 C py 97 1.061705 7 O px
Vector 55 Occ=0.000000D+00 E= 7.807922D-01
MO Center= -2.4D-01, -3.7D-02, 6.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.437638 4 C pz 69 -1.262402 5 C pz
39 -1.245984 3 C pz 84 1.113051 6 C pz
9 -1.105622 1 C pz 24 1.101454 2 C pz
50 -0.541310 4 C pz 65 0.453523 5 C pz
35 0.440850 3 C pz 5 0.412312 1 C pz
Vector 56 Occ=0.000000D+00 E= 8.611430D-01
MO Center= -3.3D-01, 5.0D-01, 4.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.190537 3 C py 23 -1.808363 2 C py
111 -1.797312 10 H s 83 -1.674694 6 C py
109 1.486895 9 H s 67 -1.421363 5 C px
22 1.340080 2 C px 37 1.323208 3 C px
115 -1.299645 12 H s 68 1.272127 5 C py
Vector 57 Occ=0.000000D+00 E= 8.639811D-01
MO Center= -8.9D-01, -1.6D-01, 2.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.792624 1 C px 83 -3.111749 6 C py
81 -2.853919 6 C s 21 -2.788804 2 C s
6 2.592050 1 C s 23 2.498262 2 C py
66 2.457747 5 C s 36 2.039160 3 C s
22 -2.002475 2 C px 68 2.000887 5 C py
Vector 58 Occ=0.000000D+00 E= 8.749502D-01
MO Center= -1.1D+00, 2.8D-01, 2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.883562 1 C px 107 1.671576 8 H s
23 1.360872 2 C py 111 -1.351931 10 H s
67 1.263874 5 C px 52 -1.195340 4 C px
37 1.188190 3 C px 68 -1.092799 5 C py
38 1.044080 3 C py 113 -0.988125 11 H s
Vector 59 Occ=0.000000D+00 E= 8.880988D-01
MO Center= -4.0D-01, -3.7D-01, 1.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.579125 11 H s 67 1.470906 5 C px
83 -1.149453 6 C py 109 1.132770 9 H s
68 -1.072985 5 C py 36 -1.020160 3 C s
115 -0.971705 12 H s 23 -0.904813 2 C py
7 0.743668 1 C px 81 0.728392 6 C s
Vector 60 Occ=0.000000D+00 E= 9.189817D-01
MO Center= 9.4D-01, 2.1D-01, -2.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.872187 4 C s 6 -2.208961 1 C s
37 -2.074038 3 C px 23 -1.633503 2 C py
68 -1.574837 5 C py 21 -1.486045 2 C s
83 1.386307 6 C py 22 -1.291497 2 C px
38 1.148612 3 C py 81 -1.153453 6 C s
Vector 61 Occ=0.000000D+00 E= 9.503264D-01
MO Center= -1.1D+00, -2.4D-01, 3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.304097 6 C s 21 1.291361 2 C s
51 1.180702 4 C s 68 -1.111298 5 C py
107 -1.054543 8 H s 113 -1.043462 11 H s
115 -1.031590 12 H s 109 -0.949839 9 H s
52 -0.910622 4 C px 38 0.886992 3 C py
Vector 62 Occ=0.000000D+00 E= 9.563220D-01
MO Center= 2.7D-01, -5.9D-01, -2.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.275554 6 C px 8 -2.877491 1 C py
67 2.029305 5 C px 53 1.968681 4 C py
6 1.789269 1 C s 68 1.643510 5 C py
51 -1.626435 4 C s 83 -1.588728 6 C py
66 -1.431557 5 C s 22 -1.258618 2 C px
Vector 63 Occ=0.000000D+00 E= 9.779097D-01
MO Center= -9.3D-01, 1.9D-01, 2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.540489 1 C py 81 3.165848 6 C s
21 -2.804621 2 C s 36 -2.805211 3 C s
22 2.571447 2 C px 66 1.663203 5 C s
53 1.632475 4 C py 6 1.520268 1 C s
23 1.465114 2 C py 82 -1.252993 6 C px
Vector 64 Occ=0.000000D+00 E= 9.800546D-01
MO Center= 2.2D+00, 6.1D-02, -6.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.247490 7 O pz 54 -0.922816 4 C pz
95 -0.914348 7 O pz 39 0.301185 3 C pz
69 0.274508 5 C pz 50 0.272572 4 C pz
44 0.105624 3 C dyz 9 0.094317 1 C pz
74 -0.093734 5 C dyz 102 0.064997 7 O dxz
Vector 65 Occ=0.000000D+00 E= 1.012070D+00
MO Center= 2.0D-03, 3.7D-01, -3.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.417590 4 C py 37 -3.900339 3 C px
22 -3.330031 2 C px 67 3.280103 5 C px
38 3.055932 3 C py 68 2.743515 5 C py
82 2.317050 6 C px 8 -2.165729 1 C py
81 2.161810 6 C s 21 -2.007495 2 C s
Vector 66 Occ=0.000000D+00 E= 1.058297D+00
MO Center= 5.7D-01, 4.5D-02, -1.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.961346 1 C s 36 -2.172432 3 C s
51 2.107136 4 C s 81 -1.943678 6 C s
82 1.882083 6 C px 8 -1.446922 1 C py
37 -1.324656 3 C px 66 -1.119996 5 C s
53 1.038970 4 C py 96 -0.998368 7 O s
Vector 67 Occ=0.000000D+00 E= 1.117926D+00
MO Center= -4.8D-01, -1.1D-01, 1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.857313 1 C s 66 -2.833339 5 C s
82 1.553023 6 C px 51 1.430608 4 C s
23 1.387640 2 C py 36 -1.370410 3 C s
52 -1.263306 4 C px 22 1.158323 2 C px
83 -1.151095 6 C py 7 -1.120578 1 C px
Vector 68 Occ=0.000000D+00 E= 1.133490D+00
MO Center= -3.9D-01, 1.7D-01, 9.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.789551 2 C s 66 2.926194 5 C s
81 -2.564659 6 C s 36 -2.239845 3 C s
8 -1.780594 1 C py 51 -1.123409 4 C s
53 1.101424 4 C py 68 1.074313 5 C py
62 -1.042742 5 C s 37 0.907120 3 C px
Vector 69 Occ=0.000000D+00 E= 1.195748D+00
MO Center= -5.6D-01, 3.9D-02, 1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.935662 3 C py 68 -1.935796 5 C py
83 1.733867 6 C py 51 1.700126 4 C s
81 -1.687908 6 C s 21 -1.130355 2 C s
53 -1.047451 4 C py 36 1.010596 3 C s
52 -1.008457 4 C px 23 -0.990126 2 C py
Vector 70 Occ=0.000000D+00 E= 1.224519D+00
MO Center= 3.6D-01, -3.3D-01, -6.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.289476 4 C py 66 4.770236 5 C s
36 -4.173619 3 C s 67 2.788844 5 C px
37 -2.452488 3 C px 23 -1.262769 2 C py
113 -0.856059 11 H s 38 0.765788 3 C py
52 -0.767022 4 C px 77 0.753015 6 C s
Vector 71 Occ=0.000000D+00 E= 1.254524D+00
MO Center= -3.1D-01, -1.7D-02, 8.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.654724 4 C dyz 14 0.538176 1 C dyz
42 0.522343 3 C dxz 87 0.493635 6 C dxz
72 -0.476170 5 C dxz 27 -0.472552 2 C dxz
74 -0.335181 5 C dyz 29 -0.292631 2 C dyz
44 -0.286679 3 C dyz 89 -0.243259 6 C dyz
Vector 72 Occ=0.000000D+00 E= 1.291094D+00
MO Center= 1.6D+00, -1.3D-01, -4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.514048 4 C py 66 2.042195 5 C s
36 -1.760933 3 C s 98 -1.716623 7 O py
37 -1.304593 3 C px 52 -0.997853 4 C px
97 -0.967501 7 O px 7 -0.950764 1 C px
81 -0.882734 6 C s 117 0.634025 13 H s
Vector 73 Occ=0.000000D+00 E= 1.362970D+00
MO Center= 9.0D-01, 3.8D-02, -2.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.927504 4 C dxz 102 -0.713507 7 O dxz
44 0.538220 3 C dyz 74 -0.502973 5 C dyz
89 -0.312704 6 C dyz 12 -0.302509 1 C dxz
29 0.275722 2 C dyz 99 -0.252818 7 O pz
54 0.239751 4 C pz 27 -0.145687 2 C dxz
Vector 74 Occ=0.000000D+00 E= 1.394874D+00
MO Center= -3.7D-01, 2.5D-02, 9.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.217004 4 C s 7 3.387874 1 C px
36 -3.357706 3 C s 52 -2.980349 4 C px
38 2.012079 3 C py 53 1.744253 4 C py
68 -1.670002 5 C py 6 1.657692 1 C s
67 1.353886 5 C px 66 -1.242105 5 C s
Vector 75 Occ=0.000000D+00 E= 1.451327D+00
MO Center= -5.2D-01, -9.6D-03, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.596918 2 C dxz 12 0.588728 1 C dxz
87 0.579317 6 C dxz 42 -0.519457 3 C dxz
29 -0.516629 2 C dyz 72 -0.513966 5 C dxz
89 0.483924 6 C dyz 57 0.411854 4 C dxz
102 -0.404814 7 O dxz 20 -0.105173 2 C pz
Vector 76 Occ=0.000000D+00 E= 1.466190D+00
MO Center= -4.3D-01, -7.5D-02, 1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.675501 3 C s 38 -3.469031 3 C py
66 -3.267140 5 C s 83 3.195574 6 C py
81 3.024053 6 C s 23 2.875123 2 C py
68 -2.810946 5 C py 21 -2.594071 2 C s
67 1.690698 5 C px 22 -1.663133 2 C px
Vector 77 Occ=0.000000D+00 E= 1.476079D+00
MO Center= -2.5D-01, -2.1D-02, 4.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.791213 4 C dyz 14 0.743824 1 C dyz
74 0.579283 5 C dyz 44 0.541641 3 C dyz
29 -0.415297 2 C dyz 89 -0.396717 6 C dyz
104 -0.329290 7 O dyz 27 -0.321449 2 C dxz
87 0.245855 6 C dxz 84 0.111817 6 C pz
Vector 78 Occ=0.000000D+00 E= 1.501079D+00
MO Center= -1.0D+00, -8.4D-02, 2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.958848 1 C dxz 42 0.562063 3 C dxz
72 0.537728 5 C dxz 89 0.494165 6 C dyz
87 -0.475982 6 C dxz 29 -0.464693 2 C dyz
27 -0.426246 2 C dxz 57 0.183101 4 C dxz
5 -0.172728 1 C pz 54 -0.161063 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.521253D+00
MO Center= -6.3D-01, -1.0D-01, 1.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.743281 6 C dyz 29 0.698792 2 C dyz
72 -0.553604 5 C dxz 44 0.531547 3 C dyz
74 0.488497 5 C dyz 27 -0.444846 2 C dxz
42 0.439013 3 C dxz 87 0.425359 6 C dxz
14 -0.342318 1 C dyz 80 -0.135653 6 C pz
Vector 80 Occ=0.000000D+00 E= 1.693483D+00
MO Center= 3.3D-01, 7.7D-02, -9.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 4.350947 7 O s 6 3.254116 1 C s
52 -2.729529 4 C px 51 -2.328671 4 C s
7 2.156154 1 C px 23 1.987092 2 C py
36 1.909164 3 C s 83 -1.657450 6 C py
81 -1.629297 6 C s 21 -1.616814 2 C s
Vector 81 Occ=0.000000D+00 E= 1.740238D+00
MO Center= 2.1D+00, 4.8D-02, -5.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.650441 7 O dyz 44 0.358973 3 C dyz
74 0.283868 5 C dyz 14 0.159532 1 C dyz
42 -0.146430 3 C dxz 72 0.105356 5 C dxz
39 -0.104605 3 C pz 69 0.083822 5 C pz
99 -0.063242 7 O pz 65 -0.052977 5 C pz
Vector 82 Occ=0.000000D+00 E= 1.784936D+00
MO Center= 9.7D-02, 1.8D-01, -4.2D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.995809 3 C s 51 -2.564273 4 C s
6 2.416671 1 C s 21 -2.383615 2 C s
81 -2.346876 6 C s 53 -2.071637 4 C py
23 1.776525 2 C py 7 1.753794 1 C px
38 -1.143566 3 C py 83 -1.012146 6 C py
Vector 83 Occ=0.000000D+00 E= 1.808713D+00
MO Center= -4.2D-02, -1.6D-01, 2.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -4.454942 4 C s 6 4.262211 1 C s
81 -4.189963 6 C s 66 4.132956 5 C s
21 -3.906878 2 C s 7 2.940627 1 C px
83 -2.799069 6 C py 36 2.442147 3 C s
23 2.055667 2 C py 68 1.772281 5 C py
Vector 84 Occ=0.000000D+00 E= 1.866885D+00
MO Center= 3.0D-01, 1.2D-04, -8.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -2.290456 7 O s 52 2.170981 4 C px
36 0.879512 3 C s 51 0.791096 4 C s
97 0.635347 7 O px 67 -0.619138 5 C px
37 -0.522464 3 C px 71 -0.518612 5 C dxy
66 0.490970 5 C s 41 0.487020 3 C dxy
Vector 85 Occ=0.000000D+00 E= 1.916947D+00
MO Center= -2.0D-01, -1.5D-02, 5.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -8.671489 3 C s 21 8.501399 2 C s
81 8.519872 6 C s 66 -7.941659 5 C s
6 -7.383522 1 C s 51 6.583837 4 C s
52 -6.375224 4 C px 7 -5.136603 1 C px
38 4.750228 3 C py 68 -4.007298 5 C py
Vector 86 Occ=0.000000D+00 E= 1.944281D+00
MO Center= 4.6D-01, -2.0D-02, -1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.694757 5 C s 53 3.270849 4 C py
51 -2.237606 4 C s 21 -2.129114 2 C s
6 1.982759 1 C s 37 -1.791270 3 C px
81 -1.751853 6 C s 68 1.627146 5 C py
83 -1.412494 6 C py 7 1.261449 1 C px
Vector 87 Occ=0.000000D+00 E= 1.990018D+00
MO Center= -5.3D-01, -2.7D-02, 1.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.806219 1 C s 51 -4.681107 4 C s
21 -4.438940 2 C s 66 4.254058 5 C s
36 3.845741 3 C s 81 -3.681259 6 C s
52 3.099366 4 C px 38 -2.857294 3 C py
68 2.660313 5 C py 83 -2.601887 6 C py
Vector 88 Occ=0.000000D+00 E= 1.990550D+00
MO Center= 6.3D-01, 4.9D-02, -1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.006116 3 C dyz 102 1.008177 7 O dxz
74 -0.965170 5 C dyz 54 0.715473 4 C pz
12 0.484160 1 C dxz 39 -0.395150 3 C pz
69 -0.374796 5 C pz 99 -0.342303 7 O pz
27 0.282137 2 C dxz 87 0.262931 6 C dxz
Vector 89 Occ=0.000000D+00 E= 1.992529D+00
MO Center= -4.4D-01, -3.8D-02, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.991856 3 C s 81 -3.697115 6 C s
6 3.396210 1 C s 51 -3.338653 4 C s
52 2.466902 4 C px 21 -2.348350 2 C s
38 -2.244683 3 C py 66 2.099908 5 C s
23 1.875401 2 C py 7 1.863337 1 C px
Vector 90 Occ=0.000000D+00 E= 2.094198D+00
MO Center= -4.4D-01, -2.4D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.276536 4 C px 36 2.212565 3 C s
66 2.116481 5 C s 51 -2.013180 4 C s
81 -1.628292 6 C s 21 -1.555247 2 C s
38 -1.283406 3 C py 67 -1.264144 5 C px
96 -1.225912 7 O s 37 -1.121998 3 C px
Vector 91 Occ=0.000000D+00 E= 2.137919D+00
MO Center= -4.8D-01, 4.5D-02, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.079170 6 C s 83 0.873382 6 C py
66 -0.844774 5 C s 52 -0.670443 4 C px
96 0.669407 7 O s 17 0.665691 2 C s
11 -0.653852 1 C dxy 77 -0.619549 6 C s
23 0.612072 2 C py 51 0.566042 4 C s
Vector 92 Occ=0.000000D+00 E= 2.152681D+00
MO Center= -3.5D-01, -1.4D-01, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.189165 4 C px 96 -1.626589 7 O s
51 -1.518490 4 C s 6 1.397177 1 C s
7 1.043966 1 C px 66 1.014439 5 C s
21 -0.715279 2 C s 47 0.666398 4 C s
36 0.641327 3 C s 2 -0.588153 1 C s
Vector 93 Occ=0.000000D+00 E= 2.161049D+00
MO Center= -4.7D-01, -1.9D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.719161 2 C dxz 72 -0.706579 5 C dxz
42 0.682311 3 C dxz 89 -0.651137 6 C dyz
87 -0.628704 6 C dxz 29 -0.616671 2 C dyz
44 0.614880 3 C dyz 74 0.604240 5 C dyz
14 -0.599560 1 C dyz 59 0.535115 4 C dyz
Vector 94 Occ=0.000000D+00 E= 2.262588D+00
MO Center= -9.9D-01, -1.3D-01, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.255905 1 C dxz 89 -1.028221 6 C dyz
29 0.913452 2 C dyz 102 -0.559018 7 O dxz
9 0.485666 1 C pz 84 -0.400300 6 C pz
24 -0.378921 2 C pz 57 -0.371353 4 C dxz
72 -0.360143 5 C dxz 54 -0.265974 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.274407D+00
MO Center= 1.8D-01, -8.2D-02, -4.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.538231 4 C py 66 3.222142 5 C s
36 -2.347314 3 C s 68 1.750262 5 C py
37 -1.386322 3 C px 38 1.287969 3 C py
67 0.899548 5 C px 101 0.902706 7 O dxy
21 -0.845819 2 C s 98 -0.842506 7 O py
Vector 96 Occ=0.000000D+00 E= 2.324099D+00
MO Center= -4.8D-01, -3.7D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.036530 2 C dxz 72 1.035067 5 C dxz
87 1.008582 6 C dxz 42 0.981420 3 C dxz
29 0.413629 2 C dyz 74 0.337632 5 C dyz
12 0.238429 1 C dxz 89 -0.182586 6 C dyz
57 0.164681 4 C dxz 44 -0.149096 3 C dyz
Vector 97 Occ=0.000000D+00 E= 2.325712D+00
MO Center= -3.8D-01, -2.8D-02, 1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.183960 4 C dyz 14 1.165968 1 C dyz
74 0.593176 5 C dyz 29 0.588077 2 C dyz
87 -0.532027 6 C dxz 42 -0.497911 3 C dxz
44 0.470215 3 C dyz 89 0.427401 6 C dyz
104 -0.303569 7 O dyz 27 0.235362 2 C dxz
Vector 98 Occ=0.000000D+00 E= 2.419334D+00
MO Center= 1.5D+00, 2.5D-01, -4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -2.759663 7 O s 52 2.728073 4 C px
36 2.632459 3 C s 66 2.503239 5 C s
51 -2.217307 4 C s 38 -1.565978 3 C py
68 1.242666 5 C py 116 1.101309 13 H s
81 -0.910945 6 C s 92 0.859870 7 O s
Vector 99 Occ=0.000000D+00 E= 2.515231D+00
MO Center= 1.1D+00, 4.3D-02, -3.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.585864 4 C dxz 102 1.249168 7 O dxz
44 -0.612429 3 C dyz 74 0.585296 5 C dyz
89 -0.301795 6 C dyz 99 -0.273490 7 O pz
27 -0.253498 2 C dxz 12 0.232745 1 C dxz
29 0.195973 2 C dyz 72 -0.147122 5 C dxz
Vector 100 Occ=0.000000D+00 E= 2.559479D+00
MO Center= 2.5D-01, 2.2D-02, -6.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.905243 4 C s 36 -1.958456 3 C s
6 1.830298 1 C s 52 -1.827056 4 C px
66 -1.369522 5 C s 38 1.169528 3 C py
68 -0.832787 5 C py 21 -0.783317 2 C s
7 0.769982 1 C px 81 -0.654689 6 C s
Vector 101 Occ=0.000000D+00 E= 2.586993D+00
MO Center= -4.5D-01, 2.4D-02, 1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.444444 3 C s 66 -3.098557 5 C s
21 -2.900061 2 C s 81 2.335437 6 C s
53 -1.601978 4 C py 38 -1.304301 3 C py
23 1.127136 2 C py 68 -1.095868 5 C py
83 0.988759 6 C py 22 -0.931039 2 C px
Vector 102 Occ=0.000000D+00 E= 2.672722D+00
MO Center= 8.2D-02, -1.1D-01, -1.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.059967 1 C s 81 -4.479551 6 C s
21 -3.908929 2 C s 66 2.855877 5 C s
7 2.765028 1 C px 36 2.704851 3 C s
52 2.503564 4 C px 96 -2.389468 7 O s
83 -2.192603 6 C py 23 1.932247 2 C py
Vector 103 Occ=0.000000D+00 E= 2.677039D+00
MO Center= -4.4D-01, -4.2D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957725 1 C dyz 59 -0.949219 4 C dyz
87 -0.872775 6 C dxz 42 0.845073 3 C dxz
72 -0.819380 5 C dxz 27 0.796036 2 C dxz
29 0.527337 2 C dyz 74 -0.498204 5 C dyz
44 -0.445705 3 C dyz 89 0.422626 6 C dyz
Vector 104 Occ=0.000000D+00 E= 2.744281D+00
MO Center= -4.7D-01, -1.9D-02, 1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.746289 5 C s 36 -1.838545 3 C s
53 1.799141 4 C py 68 1.383844 5 C py
71 1.100095 5 C dxy 81 -1.055299 6 C s
6 1.047842 1 C s 83 -0.892011 6 C py
41 0.842111 3 C dxy 56 -0.834427 4 C dxy
Vector 105 Occ=0.000000D+00 E= 2.748210D+00
MO Center= -3.4D-01, -6.4D-02, 9.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.342781 5 C s 81 -2.856576 6 C s
21 -2.512829 2 C s 36 2.181926 3 C s
37 -1.671464 3 C px 67 -1.641986 5 C px
82 -1.586462 6 C px 52 1.456700 4 C px
22 -1.369664 2 C px 7 1.028039 1 C px
Vector 106 Occ=0.000000D+00 E= 2.767910D+00
MO Center= -3.6D-01, -1.5D-02, 9.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -5.632713 4 C s 36 5.162214 3 C s
6 4.450886 1 C s 21 -4.227461 2 C s
81 -3.875085 6 C s 66 3.823013 5 C s
38 -2.821661 3 C py 52 2.711318 4 C px
23 2.312397 2 C py 7 2.233252 1 C px
Vector 107 Occ=0.000000D+00 E= 2.860135D+00
MO Center= -6.3D-01, -5.2D-02, 1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.705562 1 C py 21 -1.473559 2 C s
11 1.452605 1 C dxy 23 1.237061 2 C py
53 -1.213119 4 C py 36 1.060187 3 C s
86 -1.044648 6 C dxy 26 -1.003050 2 C dxy
82 -0.985142 6 C px 56 -0.901943 4 C dxy
Vector 108 Occ=0.000000D+00 E= 2.969669D+00
MO Center= 9.7D-01, 5.8D-02, -2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.152230 4 C s 81 4.976102 6 C s
21 4.944768 2 C s 36 -4.862643 3 C s
6 -4.778559 1 C s 66 -4.724771 5 C s
7 -2.815192 1 C px 83 2.595686 6 C py
23 -2.263943 2 C py 68 -2.197875 5 C py
Vector 109 Occ=0.000000D+00 E= 3.127984D+00
MO Center= 2.2D-01, -1.1D-02, -6.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.715127 4 C dxy 82 -1.441858 6 C px
67 -1.368881 5 C px 8 1.278207 1 C py
37 1.154924 3 C px 22 1.084609 2 C px
53 -0.964284 4 C py 66 0.952008 5 C s
11 0.833774 1 C dxy 23 0.800681 2 C py
Vector 110 Occ=0.000000D+00 E= 3.445468D+00
MO Center= -3.8D-01, -4.6D-02, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -3.773052 6 C s 6 3.713690 1 C s
21 -3.694630 2 C s 36 3.651870 3 C s
66 3.538312 5 C s 51 -3.459508 4 C s
7 2.084107 1 C px 52 2.038779 4 C px
38 -1.827355 3 C py 83 -1.780591 6 C py
Vector 111 Occ=0.000000D+00 E= 3.967546D+00
MO Center= 2.0D+00, 3.9D-02, -5.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 6.652097 7 O s 52 -3.292357 4 C px
66 -1.980691 5 C s 36 -1.848333 3 C s
105 -1.768411 7 O dzz 103 -1.732697 7 O dyy
21 1.663126 2 C s 100 -1.649246 7 O dxx
81 1.414328 6 C s 47 -1.320283 4 C s
Vector 112 Occ=0.000000D+00 E= 4.129433D+00
MO Center= -9.3D-01, 1.4D-01, 2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.644596 1 C s 17 1.643501 2 C s
77 1.363676 6 C s 32 1.250286 3 C s
10 -0.946155 1 C dxx 15 -0.944342 1 C dzz
30 -0.942547 2 C dzz 62 0.923870 5 C s
28 -0.915373 2 C dyy 25 -0.909583 2 C dxx
Vector 113 Occ=0.000000D+00 E= 4.154447D+00
MO Center= -4.5D-01, -1.5D-01, 1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -1.663117 6 C s 32 1.528732 3 C s
62 -1.467956 5 C s 17 1.278289 2 C s
88 1.047759 6 C dyy 90 1.044541 6 C dzz
43 -0.974525 3 C dyy 45 -0.964648 3 C dzz
85 0.969255 6 C dxx 73 0.946031 5 C dyy
Vector 114 Occ=0.000000D+00 E= 4.219390D+00
MO Center= -1.4D-01, -3.4D-02, 4.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.465141 7 O s 52 -2.085675 4 C px
2 -1.597102 1 C s 62 1.476320 5 C s
6 -1.403413 1 C s 32 1.327882 3 C s
15 1.080044 1 C dzz 13 1.065150 1 C dyy
10 1.057049 1 C dxx 70 -0.951561 5 C dxx
Vector 115 Occ=0.000000D+00 E= 4.365267D+00
MO Center= -4.6D-01, -4.4D-02, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.711373 2 C s 36 -1.697551 3 C s
66 1.668404 5 C s 17 1.480233 2 C s
62 1.483651 5 C s 81 -1.453383 6 C s
77 -1.367105 6 C s 32 -1.332602 3 C s
25 -1.204960 2 C dxx 70 -1.208227 5 C dxx
Vector 116 Occ=0.000000D+00 E= 4.444994D+00
MO Center= -4.4D-01, -6.7D-02, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.829540 7 O s 52 -2.111363 4 C px
6 1.986703 1 C s 47 1.625519 4 C s
2 1.509851 1 C s 55 -1.406740 4 C dxx
13 -1.339172 1 C dyy 58 -1.246693 4 C dyy
81 -1.208548 6 C s 77 -1.104833 6 C s
Vector 117 Occ=0.000000D+00 E= 4.764374D+00
MO Center= -5.1D-02, -1.1D-02, 1.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.295921 3 C s 66 4.207201 5 C s
51 -3.822048 4 C s 21 -3.801267 2 C s
81 -3.788006 6 C s 6 3.496839 1 C s
52 3.108551 4 C px 96 -2.267688 7 O s
38 -1.865868 3 C py 68 1.692456 5 C py
center of mass
--------------
x = 0.04333186 y = -0.01541912 z = -0.00107386
moments of inertia (a.u.)
------------------
319.474597339606 -19.512613174795 18.733609510505
-19.512613174795 684.903841113736 3.357529928309
18.733609510505 3.357529928309 1003.302746121055
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000
1 1 0 0 -0.002730 -0.042051 -0.042051 0.081373
1 0 1 0 0.541090 0.309414 0.309414 -0.077738
1 0 0 1 -0.004985 -0.000592 -0.000592 -0.003802
2 2 0 0 -27.325028 -204.593731 -204.593731 381.862435
2 1 1 0 3.199507 -5.364909 -5.364909 13.929324
2 1 0 1 -0.176117 5.152879 5.152879 -10.481875
2 0 2 0 -25.377902 -109.575471 -109.575471 193.773040
2 0 1 1 -0.152409 0.972110 0.972110 -2.096629
2 0 0 2 -32.716448 -16.509688 -16.509688 0.302927
Line search:
step= 1.00 grad=-7.9D-07 hess= 3.9D-07 energy= -307.107905 mode=accept
new step= 1.00 predicted energy= -307.107905
--------
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 -1.84751626 -0.10900735 0.05107312
2 C 6.0000 -1.21290375 1.12870483 0.02287230
3 C 6.0000 0.17618467 1.21102564 -0.01555148
4 C 6.0000 0.94044282 0.04349780 -0.02589575
5 C 6.0000 0.31099386 -1.20216503 0.00219251
6 C 6.0000 -1.07578352 -1.27022510 0.04040981
7 O 8.0000 2.29911964 0.05721419 -0.06284297
8 H 1.0000 -2.93129853 -0.16962650 0.08109326
9 H 1.0000 -1.79944137 2.04367411 0.03062603
10 H 1.0000 0.66755640 2.18272731 -0.03763589
11 H 1.0000 0.92362136 -2.09842119 -0.00659207
12 H 1.0000 -1.55906572 -2.24353081 0.06209572
13 H 1.0000 2.60022448 0.97534138 -0.07945842
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 271.5527967342
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0813728195 -0.0777384273 -0.0038021702
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
O 6-31G* 6 15 3s2p1d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 117
number of shells: 54
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 12.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 613
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=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 108.8
Time prior to 1st pass: 108.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244404
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -307.1079050249 -5.79D+02 1.02D-05 3.26D-07 111.9
d= 0,ls=0.0,diis 2 -307.1079049297 9.52D-08 1.83D-05 1.02D-06 115.0
d= 0,ls=0.0,diis 3 -307.1079046109 3.19D-07 1.19D-05 3.31D-06 118.0
d= 0,ls=0.0,diis 4 -307.1079050701 -4.59D-07 4.14D-07 4.78D-09 121.0
Total DFT energy = -307.107905070098
One electron energy = -953.457472231513
Coulomb energy = 417.813239004384
Exchange-Corr. energy = -43.016468577130
Nuclear repulsion energy = 271.552796734161
Numeric. integr. density = 50.000009546951
Total iterative time = 12.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.925489D+01
MO Center= 2.3D+00, 5.7D-02, -6.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.992989 7 O s 92 0.025167 7 O s
Vector 2 Occ=2.000000D+00 E=-1.029609D+01
MO Center= 9.4D-01, 4.4D-02, -2.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.993393 4 C s 47 0.046211 4 C s
Vector 3 Occ=2.000000D+00 E=-1.023944D+01
MO Center= -1.2D+00, 1.1D+00, 2.2D-02, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.987276 2 C s 31 0.104466 3 C s
17 0.046176 2 C s 1 0.028896 1 C s
Vector 4 Occ=2.000000D+00 E=-1.023738D+01
MO Center= -1.1D+00, -1.3D+00, 4.0D-02, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.991693 6 C s 77 0.046427 6 C s
61 0.042070 5 C s 1 0.035264 1 C s
Vector 5 Occ=2.000000D+00 E=-1.023658D+01
MO Center= 1.6D-01, 1.2D+00, -1.5D-02, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.987712 3 C s 16 -0.104918 2 C s
32 0.046534 3 C s
Vector 6 Occ=2.000000D+00 E=-1.023017D+01
MO Center= 3.1D-01, -1.2D+00, 2.3D-03, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.992292 5 C s 62 0.046729 5 C s
76 -0.042148 6 C s
Vector 7 Occ=2.000000D+00 E=-1.022913D+01
MO Center= -1.8D+00, -1.1D-01, 5.1D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992139 1 C s 2 0.046614 1 C s
76 -0.036362 6 C s 16 -0.029529 2 C s
Vector 8 Occ=2.000000D+00 E=-1.090911D+00
MO Center= 2.1D+00, 1.9D-01, -5.8D-02, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.458901 7 O s 92 0.441191 7 O s
91 -0.201390 7 O s 47 0.153030 4 C s
116 0.121198 13 H s 48 0.115681 4 C px
94 0.084841 7 O py 46 -0.082593 4 C s
93 -0.079537 7 O px 52 -0.056279 4 C px
Vector 9 Occ=2.000000D+00 E=-8.722878D-01
MO Center= -4.5D-01, -9.2D-03, 1.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.181672 2 C s 77 0.177858 6 C s
2 0.176919 1 C s 32 0.173257 3 C s
62 0.169169 5 C s 47 0.149533 4 C s
21 0.125055 2 C s 81 0.120852 6 C s
6 0.109759 1 C s 66 0.104044 5 C s
Vector 10 Occ=2.000000D+00 E=-7.684362D-01
MO Center= -3.4D-01, -1.2D-02, 9.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.233682 5 C s 17 0.220612 2 C s
32 0.208800 3 C s 77 -0.195103 6 C s
66 -0.177680 5 C s 21 0.175213 2 C s
36 0.165584 3 C s 81 -0.149808 6 C s
49 0.137065 4 C py 61 0.121097 5 C s
Vector 11 Occ=2.000000D+00 E=-7.567695D-01
MO Center= -3.5D-01, -1.2D-02, 9.6D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.248190 1 C s 47 -0.235226 4 C s
6 0.192973 1 C s 51 -0.170199 4 C s
32 -0.156778 3 C s 77 0.147209 6 C s
1 -0.128644 1 C s 46 0.116004 4 C s
81 0.116467 6 C s 96 0.115221 7 O s
Vector 12 Occ=2.000000D+00 E=-6.408990D-01
MO Center= 1.9D-01, 7.6D-02, -5.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.190135 7 O py 49 0.188286 4 C py
77 0.180006 6 C s 32 0.171234 3 C s
93 0.167990 7 O px 63 -0.160701 5 C px
36 0.152433 3 C s 4 -0.138109 1 C py
81 0.138358 6 C s 18 0.128291 2 C px
Vector 13 Occ=2.000000D+00 E=-6.172096D-01
MO Center= -2.1D-01, -2.1D-03, 5.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.186391 5 C s 17 0.182281 2 C s
33 -0.178299 3 C px 93 0.178525 7 O px
78 0.176017 6 C px 47 -0.164782 4 C s
2 -0.159043 1 C s 66 0.147355 5 C s
21 0.138766 2 C s 49 -0.133886 4 C py
Vector 14 Occ=2.000000D+00 E=-5.583262D-01
MO Center= 3.4D-01, 7.0D-02, -9.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.245964 4 C px 93 -0.239659 7 O px
94 -0.196141 7 O py 34 0.190411 3 C py
19 0.165240 2 C py 79 -0.148341 6 C py
116 -0.141554 13 H s 64 -0.139034 5 C py
114 0.130016 12 H s 97 -0.123210 7 O px
Vector 15 Occ=2.000000D+00 E=-5.107566D-01
MO Center= -4.7D-01, -2.8D-02, 1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.247737 1 C px 33 -0.202294 3 C px
18 0.176801 2 C px 94 -0.175829 7 O py
106 -0.171176 8 H s 66 -0.163649 5 C s
96 0.145992 7 O s 112 -0.140674 11 H s
64 0.125561 5 C py 62 -0.112753 5 C s
Vector 16 Occ=2.000000D+00 E=-4.772848D-01
MO Center= -8.1D-03, 1.7D-01, -1.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.209649 4 C py 18 -0.203270 2 C px
93 -0.202200 7 O px 4 0.186024 1 C py
63 -0.186884 5 C px 34 -0.169005 3 C py
94 0.148875 7 O py 78 0.145846 6 C px
79 -0.142730 6 C py 97 -0.130900 7 O px
Vector 17 Occ=2.000000D+00 E=-4.476109D-01
MO Center= -5.6D-01, -7.2D-02, 1.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.245331 2 C py 64 0.208581 5 C py
48 -0.182256 4 C px 3 -0.173542 1 C px
78 -0.172199 6 C px 51 0.160114 4 C s
79 -0.155212 6 C py 114 0.144830 12 H s
108 0.143113 9 H s 93 0.138264 7 O px
Vector 18 Occ=2.000000D+00 E=-4.322752D-01
MO Center= -3.8D-01, -5.0D-02, 1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.222599 5 C py 34 0.221341 3 C py
79 0.217500 6 C py 19 0.197183 2 C py
18 -0.167846 2 C px 63 -0.157657 5 C px
112 -0.151750 11 H s 108 0.143286 9 H s
110 0.137528 10 H s 33 0.133568 3 C px
Vector 19 Occ=2.000000D+00 E=-4.211569D-01
MO Center= 1.2D+00, 5.0D-02, -3.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.414350 7 O pz 50 0.305650 4 C pz
99 0.283979 7 O pz 54 0.162660 4 C pz
35 0.159065 3 C pz 65 0.154542 5 C pz
20 0.098686 2 C pz 80 0.096009 6 C pz
39 0.093766 3 C pz 69 0.082755 5 C pz
Vector 20 Occ=2.000000D+00 E=-3.999662D-01
MO Center= 8.0D-01, -2.9D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.359079 7 O py 96 -0.225017 7 O s
98 0.225310 7 O py 63 0.215155 5 C px
93 -0.202459 7 O px 78 -0.198508 6 C px
4 -0.176468 1 C py 36 -0.172166 3 C s
3 0.156504 1 C px 97 -0.155355 7 O px
Vector 21 Occ=2.000000D+00 E=-3.685926D-01
MO Center= -8.7D-01, -1.4D-02, 2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.268952 1 C px 18 -0.251471 2 C px
33 0.240113 3 C px 78 -0.220383 6 C px
63 0.210293 5 C px 106 -0.199633 8 H s
107 -0.197635 8 H s 93 0.178913 7 O px
97 0.126614 7 O px 111 0.124092 10 H s
Vector 22 Occ=2.000000D+00 E=-3.462714D-01
MO Center= -9.4D-02, -3.8D-02, 3.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.274760 4 C py 4 -0.224810 1 C py
64 -0.219913 5 C py 79 0.219718 6 C py
19 0.206962 2 C py 34 -0.207613 3 C py
94 -0.179053 7 O py 109 0.161900 9 H s
113 0.162390 11 H s 108 0.152982 9 H s
Vector 23 Occ=2.000000D+00 E=-3.458966D-01
MO Center= -9.4D-02, -2.7D-04, 2.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.359143 7 O pz 99 0.270853 7 O pz
5 -0.258039 1 C pz 20 -0.234013 2 C pz
80 -0.225533 6 C pz 9 -0.157137 1 C pz
24 -0.149361 2 C pz 35 -0.142728 3 C pz
84 -0.142995 6 C pz 65 -0.131746 5 C pz
Vector 24 Occ=2.000000D+00 E=-2.600834D-01
MO Center= -4.3D-01, -4.8D-02, 1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301154 3 C pz 80 -0.298272 6 C pz
65 -0.288372 5 C pz 20 0.277814 2 C pz
39 0.227123 3 C pz 84 -0.214732 6 C pz
69 -0.210753 5 C pz 24 0.198606 2 C pz
59 0.036866 4 C dyz 14 0.032753 1 C dyz
Vector 25 Occ=2.000000D+00 E=-2.288192D-01
MO Center= 6.3D-02, -9.7D-03, -1.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.316579 7 O pz 5 0.310306 1 C pz
50 -0.277745 4 C pz 99 0.265954 7 O pz
9 0.241777 1 C pz 65 -0.221133 5 C pz
35 -0.203095 3 C pz 69 -0.177394 5 C pz
39 -0.169908 3 C pz 54 -0.170600 4 C pz
Vector 26 Occ=0.000000D+00 E= 7.008168D-03
MO Center= -4.7D-01, -3.2D-02, 1.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.440048 2 C pz 39 -0.428618 3 C pz
69 0.426084 5 C pz 84 -0.423403 6 C pz
20 0.318480 2 C pz 80 -0.311443 6 C pz
65 0.308620 5 C pz 35 -0.301944 3 C pz
59 -0.057773 4 C dyz 14 0.053650 1 C dyz
Vector 27 Occ=0.000000D+00 E= 2.356954D-02
MO Center= -4.1D-01, -3.5D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.510469 1 C pz 54 0.468119 4 C pz
50 0.403155 4 C pz 5 0.354421 1 C pz
84 -0.280455 6 C pz 24 -0.272078 2 C pz
39 -0.205837 3 C pz 99 -0.203525 7 O pz
80 -0.202438 6 C pz 69 -0.196263 5 C pz
Vector 28 Occ=0.000000D+00 E= 8.402208D-02
MO Center= 2.3D+00, 1.3D+00, -7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.331109 13 H s 96 -1.007513 7 O s
111 0.680570 10 H s 38 -0.653399 3 C py
98 -0.460004 7 O py 51 -0.370734 4 C s
52 0.326564 4 C px 94 -0.277791 7 O py
107 0.197943 8 H s 53 -0.180604 4 C py
Vector 29 Occ=0.000000D+00 E= 1.044161D-01
MO Center= -8.0D-01, 1.3D-01, 2.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -0.855332 9 H s 21 0.793280 2 C s
111 -0.794202 10 H s 115 -0.782815 12 H s
107 -0.765269 8 H s 81 0.727274 6 C s
113 -0.683879 11 H s 6 0.491897 1 C s
36 0.457733 3 C s 7 -0.348173 1 C px
Vector 30 Occ=0.000000D+00 E= 1.581562D-01
MO Center= -5.7D-01, -1.5D-03, 1.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -1.156856 12 H s 111 1.129346 10 H s
36 -0.944721 3 C s 109 0.885305 9 H s
81 0.869508 6 C s 21 -0.804208 2 C s
113 -0.789105 11 H s 107 -0.546685 8 H s
66 0.529760 5 C s 83 -0.497287 6 C py
Vector 31 Occ=0.000000D+00 E= 1.703032D-01
MO Center= -8.6D-01, -6.8D-02, 2.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.369696 1 C s 113 1.279474 11 H s
107 -1.192803 8 H s 109 -0.957879 9 H s
111 0.920841 10 H s 66 -0.685857 5 C s
23 0.678926 2 C py 67 -0.605733 5 C px
38 -0.569351 3 C py 68 0.569143 5 C py
Vector 32 Occ=0.000000D+00 E= 1.824596D-01
MO Center= -3.5D-01, -4.8D-02, 9.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.564875 5 C pz 39 0.556029 3 C pz
54 -0.558048 4 C pz 84 -0.546964 6 C pz
9 0.537996 1 C pz 24 -0.539784 2 C pz
50 -0.369071 4 C pz 65 0.288504 5 C pz
35 0.280434 3 C pz 80 -0.276459 6 C pz
Vector 33 Occ=0.000000D+00 E= 2.036417D-01
MO Center= -7.1D-01, -1.8D+00, 3.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.726668 12 H s 113 -1.515840 11 H s
68 -1.220178 5 C py 36 -1.210836 3 C s
81 -1.184248 6 C s 21 1.087996 2 C s
83 1.084895 6 C py 107 -0.813266 8 H s
51 0.742523 4 C s 7 -0.686105 1 C px
Vector 34 Occ=0.000000D+00 E= 2.044806D-01
MO Center= -1.6D+00, 1.1D+00, 3.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.671271 9 H s 107 -1.435604 8 H s
66 -1.342163 5 C s 111 -1.176658 10 H s
7 -1.106275 1 C px 38 1.041852 3 C py
51 0.973653 4 C s 23 -0.952595 2 C py
21 -0.877504 2 C s 22 0.803936 2 C px
Vector 35 Occ=0.000000D+00 E= 2.573643D-01
MO Center= 3.8D-01, 3.2D-01, -1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.791523 4 C s 6 1.760057 1 C s
36 -1.172382 3 C s 7 0.975354 1 C px
21 -0.879158 2 C s 23 0.870438 2 C py
83 -0.827550 6 C py 52 0.790220 4 C px
96 -0.768779 7 O s 81 -0.714636 6 C s
Vector 36 Occ=0.000000D+00 E= 3.108984D-01
MO Center= 3.4D-01, -2.0D-01, -7.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.415042 4 C s 68 -1.723890 5 C py
52 -1.705354 4 C px 66 -1.466412 5 C s
7 1.047719 1 C px 81 -1.021675 6 C s
38 0.987519 3 C py 53 -0.932738 4 C py
107 0.865965 8 H s 21 -0.758358 2 C s
Vector 37 Occ=0.000000D+00 E= 3.157932D-01
MO Center= -1.1D+00, -3.0D-02, 2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.483179 2 C s 81 -2.318959 6 C s
8 -1.715847 1 C py 37 1.527742 3 C px
67 -1.405750 5 C px 83 -1.100782 6 C py
23 -0.974463 2 C py 113 0.839272 11 H s
53 -0.754377 4 C py 111 -0.682649 10 H s
Vector 38 Occ=0.000000D+00 E= 3.553657D-01
MO Center= -5.2D-01, -2.8D-01, 1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.170952 1 C s 66 -2.053354 5 C s
82 2.035931 6 C px 51 -2.010266 4 C s
67 1.601774 5 C px 37 1.503633 3 C px
96 1.020622 7 O s 23 1.001532 2 C py
21 0.875826 2 C s 81 0.875706 6 C s
Vector 39 Occ=0.000000D+00 E= 3.667355D-01
MO Center= -1.2D-01, 2.9D-01, 6.9D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.745310 3 C s 66 -1.780436 5 C s
22 -1.737203 2 C px 53 -1.607332 4 C py
38 -1.176492 3 C py 52 1.160260 4 C px
8 -1.018533 1 C py 6 -1.012629 1 C s
82 0.836765 6 C px 96 -0.708319 7 O s
Vector 40 Occ=0.000000D+00 E= 4.963999D-01
MO Center= -3.6D-01, -1.6D-02, 9.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.276962 3 C px 8 2.060445 1 C py
68 -1.508864 5 C py 53 -1.472676 4 C py
67 -1.440901 5 C px 22 1.365666 2 C px
83 1.001776 6 C py 82 -0.879574 6 C px
66 -0.808783 5 C s 21 0.779988 2 C s
Vector 41 Occ=0.000000D+00 E= 5.308164D-01
MO Center= 1.7D-01, -1.5D-01, -3.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.841370 3 C s 66 3.772014 5 C s
52 3.618738 4 C px 81 -3.591396 6 C s
21 -3.532821 2 C s 6 3.340604 1 C s
51 -2.504050 4 C s 7 2.478500 1 C px
38 -2.467115 3 C py 83 -2.276877 6 C py
Vector 42 Occ=0.000000D+00 E= 5.443597D-01
MO Center= -4.0D-01, 3.6D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.473170 3 C pz 65 0.421966 5 C pz
20 0.418765 2 C pz 5 0.410515 1 C pz
50 0.409717 4 C pz 80 0.403985 6 C pz
54 -0.347026 4 C pz 39 -0.330050 3 C pz
24 -0.305528 2 C pz 84 -0.299242 6 C pz
Vector 43 Occ=0.000000D+00 E= 5.590403D-01
MO Center= -3.2D-01, -2.0D-02, 8.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.491230 4 C s 81 1.111327 6 C s
21 1.096218 2 C s 23 -0.772132 2 C py
83 0.613796 6 C py 6 -0.554102 1 C s
52 -0.522445 4 C px 82 0.498458 6 C px
7 -0.482198 1 C px 32 -0.469182 3 C s
Vector 44 Occ=0.000000D+00 E= 5.868100D-01
MO Center= -4.0D-01, 1.6D-01, 9.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.795601 6 C px 53 2.479070 4 C py
67 2.486760 5 C px 8 -2.342276 1 C py
22 -2.140431 2 C px 23 -2.017448 2 C py
37 -1.961618 3 C px 38 1.603622 3 C py
68 1.048776 5 C py 83 -0.959151 6 C py
Vector 45 Occ=0.000000D+00 E= 6.157100D-01
MO Center= -6.4D-01, 7.4D-02, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.058988 4 C s 21 1.001830 2 C s
81 1.004588 6 C s 38 0.995554 3 C py
82 0.919569 6 C px 7 -0.638187 1 C px
36 -0.574979 3 C s 68 -0.558082 5 C py
66 -0.536045 5 C s 37 -0.479142 3 C px
Vector 46 Occ=0.000000D+00 E= 6.200297D-01
MO Center= -4.2D-01, -4.5D-02, 1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.652328 3 C pz 35 0.624888 3 C pz
80 -0.590450 6 C pz 84 0.578985 6 C pz
65 -0.410814 5 C pz 69 0.404612 5 C pz
20 0.344938 2 C pz 24 -0.327311 2 C pz
5 -0.223199 1 C pz 9 0.212454 1 C pz
Vector 47 Occ=0.000000D+00 E= 6.256602D-01
MO Center= -5.6D-01, 8.2D-03, 1.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.579487 1 C pz 9 -0.566060 1 C pz
24 -0.529301 2 C pz 20 0.502499 2 C pz
69 0.496601 5 C pz 65 -0.486864 5 C pz
50 -0.459909 4 C pz 54 0.450153 4 C pz
39 0.215118 3 C pz 35 -0.176662 3 C pz
Vector 48 Occ=0.000000D+00 E= 6.330393D-01
MO Center= -1.6D+00, 1.4D-01, 4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.756984 2 C s 81 0.684341 6 C s
106 -0.458620 8 H s 82 -0.442573 6 C px
2 -0.438845 1 C s 78 0.416530 6 C px
18 0.408087 2 C px 17 -0.399004 2 C s
23 -0.376380 2 C py 83 0.364821 6 C py
Vector 49 Occ=0.000000D+00 E= 6.370244D-01
MO Center= 3.0D-01, -1.8D-02, -8.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.615187 1 C s 51 -1.336989 4 C s
7 1.325608 1 C px 21 -1.279843 2 C s
22 -1.242365 2 C px 81 -1.180453 6 C s
83 -1.155727 6 C py 36 0.947776 3 C s
66 0.833210 5 C s 37 -0.793838 3 C px
Vector 50 Occ=0.000000D+00 E= 6.394248D-01
MO Center= -8.0D-01, -4.3D-01, 2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.938882 6 C s 8 -0.762559 1 C py
37 0.640090 3 C px 36 -0.614119 3 C s
21 0.603577 2 C s 7 -0.590303 1 C px
4 0.556431 1 C py 6 -0.554704 1 C s
51 0.548326 4 C s 23 -0.537298 2 C py
Vector 51 Occ=0.000000D+00 E= 6.620946D-01
MO Center= 4.4D-01, 9.2D-02, -1.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.060915 4 C py 8 -1.530772 1 C py
82 1.064621 6 C px 67 0.949672 5 C px
22 -0.769640 2 C px 23 -0.744050 2 C py
37 -0.638405 3 C px 21 0.629833 2 C s
38 0.629415 3 C py 68 0.456126 5 C py
Vector 52 Occ=0.000000D+00 E= 6.871172D-01
MO Center= -5.0D-01, -6.7D-02, 1.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.977472 2 C pz 69 0.932028 5 C pz
84 -0.831871 6 C pz 39 -0.811339 3 C pz
20 -0.595671 2 C pz 65 -0.576502 5 C pz
80 0.520015 6 C pz 35 0.479927 3 C pz
9 -0.170924 1 C pz 5 0.108658 1 C pz
Vector 53 Occ=0.000000D+00 E= 6.975903D-01
MO Center= -6.0D-01, -8.9D-02, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.105842 1 C pz 54 0.995223 4 C pz
84 -0.752011 6 C pz 5 -0.644960 1 C pz
50 -0.576038 4 C pz 24 -0.532626 2 C pz
39 -0.497897 3 C pz 80 0.449760 6 C pz
20 0.315409 2 C pz 69 -0.288848 5 C pz
Vector 54 Occ=0.000000D+00 E= 7.754372D-01
MO Center= 1.9D+00, 1.6D-01, -5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.302694 4 C px 67 -2.176973 5 C px
21 -1.736519 2 C s 81 -1.631524 6 C s
37 -1.557626 3 C px 36 1.432685 3 C s
96 -1.318641 7 O s 82 -1.169382 6 C px
38 -1.158179 3 C py 97 1.061713 7 O px
Vector 55 Occ=0.000000D+00 E= 7.807857D-01
MO Center= -2.4D-01, -3.7D-02, 6.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.437961 4 C pz 69 -1.262595 5 C pz
39 -1.245994 3 C pz 84 1.112951 6 C pz
9 -1.105337 1 C pz 24 1.101165 2 C pz
50 -0.541507 4 C pz 65 0.453627 5 C pz
35 0.440839 3 C pz 5 0.412147 1 C pz
Vector 56 Occ=0.000000D+00 E= 8.611238D-01
MO Center= -3.3D-01, 5.0D-01, 4.3D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.195749 3 C py 23 -1.816592 2 C py
111 -1.799767 10 H s 83 -1.666274 6 C py
109 1.492246 9 H s 67 -1.415695 5 C px
22 1.346054 2 C px 37 1.327447 3 C px
115 -1.295151 12 H s 68 1.265755 5 C py
Vector 57 Occ=0.000000D+00 E= 8.639595D-01
MO Center= -8.9D-01, -1.7D-01, 2.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.796134 1 C px 83 -3.116684 6 C py
81 -2.855912 6 C s 21 -2.785589 2 C s
6 2.592587 1 C s 23 2.495076 2 C py
66 2.457380 5 C s 36 2.037318 3 C s
22 -1.997915 2 C px 68 2.003064 5 C py
Vector 58 Occ=0.000000D+00 E= 8.749307D-01
MO Center= -1.1D+00, 2.8D-01, 2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.877796 1 C px 107 1.668659 8 H s
23 1.357602 2 C py 111 -1.354142 10 H s
67 1.265044 5 C px 52 -1.197466 4 C px
37 1.190734 3 C px 68 -1.094633 5 C py
38 1.047288 3 C py 113 -0.988254 11 H s
Vector 59 Occ=0.000000D+00 E= 8.880875D-01
MO Center= -4.0D-01, -3.7D-01, 1.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.580602 11 H s 67 1.472626 5 C px
83 -1.147214 6 C py 109 1.131943 9 H s
68 -1.074879 5 C py 36 -1.020054 3 C s
115 -0.969709 12 H s 23 -0.903652 2 C py
7 0.744251 1 C px 81 0.729035 6 C s
Vector 60 Occ=0.000000D+00 E= 9.189913D-01
MO Center= 9.4D-01, 2.1D-01, -2.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.871819 4 C s 6 -2.209412 1 C s
37 -2.074999 3 C px 23 -1.633150 2 C py
68 -1.574086 5 C py 21 -1.487083 2 C s
83 1.386057 6 C py 22 -1.292690 2 C px
81 -1.154435 6 C s 38 1.148580 3 C py
Vector 61 Occ=0.000000D+00 E= 9.503044D-01
MO Center= -1.1D+00, -2.4D-01, 3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.304107 6 C s 21 1.292084 2 C s
51 1.181014 4 C s 68 -1.111186 5 C py
107 -1.054541 8 H s 113 -1.044016 11 H s
115 -1.031552 12 H s 109 -0.949363 9 H s
52 -0.910642 4 C px 38 0.887571 3 C py
Vector 62 Occ=0.000000D+00 E= 9.563220D-01
MO Center= 2.7D-01, -5.9D-01, -2.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.276868 6 C px 8 -2.880639 1 C py
67 2.028550 5 C px 53 1.967773 4 C py
6 1.787694 1 C s 68 1.643525 5 C py
51 -1.625416 4 C s 83 -1.588970 6 C py
66 -1.433043 5 C s 22 -1.260956 2 C px
Vector 63 Occ=0.000000D+00 E= 9.778827D-01
MO Center= -9.3D-01, 1.9D-01, 2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.538691 1 C py 81 3.165010 6 C s
21 -2.803828 2 C s 36 -2.804716 3 C s
22 2.571021 2 C px 66 1.661339 5 C s
53 1.632544 4 C py 6 1.522361 1 C s
23 1.464808 2 C py 82 -1.250937 6 C px
Vector 64 Occ=0.000000D+00 E= 9.800926D-01
MO Center= 2.2D+00, 6.1D-02, -6.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.247479 7 O pz 54 -0.922762 4 C pz
95 -0.914361 7 O pz 39 0.301156 3 C pz
69 0.274482 5 C pz 50 0.272554 4 C pz
44 0.105637 3 C dyz 9 0.094302 1 C pz
74 -0.093736 5 C dyz 102 0.064996 7 O dxz
Vector 65 Occ=0.000000D+00 E= 1.012060D+00
MO Center= 2.0D-03, 3.7D-01, -3.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.417326 4 C py 37 -3.899567 3 C px
22 -3.329071 2 C px 67 3.280209 5 C px
38 3.055520 3 C py 68 2.743622 5 C py
82 2.316519 6 C px 8 -2.164422 1 C py
81 2.163288 6 C s 21 -2.008143 2 C s
Vector 66 Occ=0.000000D+00 E= 1.058303D+00
MO Center= 5.7D-01, 4.5D-02, -1.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.961373 1 C s 36 -2.172666 3 C s
51 2.107812 4 C s 81 -1.944045 6 C s
82 1.882294 6 C px 8 -1.447329 1 C py
37 -1.325125 3 C px 66 -1.119617 5 C s
53 1.039638 4 C py 96 -0.998560 7 O s
Vector 67 Occ=0.000000D+00 E= 1.117921D+00
MO Center= -4.8D-01, -1.1D-01, 1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.857052 1 C s 66 -2.833775 5 C s
82 1.552606 6 C px 51 1.430537 4 C s
23 1.387377 2 C py 36 -1.369130 3 C s
52 -1.263410 4 C px 22 1.158406 2 C px
83 -1.150950 6 C py 7 -1.120740 1 C px
Vector 68 Occ=0.000000D+00 E= 1.133479D+00
MO Center= -3.9D-01, 1.7D-01, 9.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.789287 2 C s 66 2.925112 5 C s
81 -2.563937 6 C s 36 -2.239922 3 C s
8 -1.780463 1 C py 51 -1.123098 4 C s
53 1.101183 4 C py 68 1.074665 5 C py
62 -1.042608 5 C s 37 0.907366 3 C px
Vector 69 Occ=0.000000D+00 E= 1.195732D+00
MO Center= -5.6D-01, 3.9D-02, 1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.935533 3 C py 68 -1.935795 5 C py
83 1.733965 6 C py 51 1.699551 4 C s
81 -1.688162 6 C s 21 -1.129797 2 C s
53 -1.047596 4 C py 36 1.010810 3 C s
52 -1.008312 4 C px 23 -0.990147 2 C py
Vector 70 Occ=0.000000D+00 E= 1.224520D+00
MO Center= 3.6D-01, -3.3D-01, -6.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.290173 4 C py 66 4.771114 5 C s
36 -4.174202 3 C s 67 2.788876 5 C px
37 -2.452584 3 C px 23 -1.262919 2 C py
113 -0.855994 11 H s 38 0.766072 3 C py
52 -0.766975 4 C px 77 0.753021 6 C s
Vector 71 Occ=0.000000D+00 E= 1.254509D+00
MO Center= -3.1D-01, -1.7D-02, 8.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.654599 4 C dyz 14 0.538275 1 C dyz
42 0.522371 3 C dxz 87 0.493643 6 C dxz
72 -0.476122 5 C dxz 27 -0.472641 2 C dxz
74 -0.335115 5 C dyz 29 -0.292703 2 C dyz
44 -0.286626 3 C dyz 89 -0.243304 6 C dyz
Vector 72 Occ=0.000000D+00 E= 1.291117D+00
MO Center= 1.6D+00, -1.3D-01, -4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.513552 4 C py 66 2.041901 5 C s
36 -1.760042 3 C s 98 -1.716553 7 O py
37 -1.304520 3 C px 52 -0.997495 4 C px
97 -0.967575 7 O px 7 -0.950948 1 C px
81 -0.882436 6 C s 117 0.634034 13 H s
Vector 73 Occ=0.000000D+00 E= 1.362990D+00
MO Center= 9.0D-01, 3.8D-02, -2.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.927364 4 C dxz 102 -0.713368 7 O dxz
44 0.538295 3 C dyz 74 -0.502934 5 C dyz
89 -0.312864 6 C dyz 12 -0.302745 1 C dxz
29 0.275930 2 C dyz 99 -0.252839 7 O pz
54 0.239793 4 C pz 27 -0.145857 2 C dxz
Vector 74 Occ=0.000000D+00 E= 1.394870D+00
MO Center= -3.7D-01, 2.5D-02, 9.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.216785 4 C s 7 3.387944 1 C px
36 -3.357634 3 C s 52 -2.980608 4 C px
38 2.011989 3 C py 53 1.744475 4 C py
68 -1.669943 5 C py 6 1.658096 1 C s
67 1.353927 5 C px 66 -1.241783 5 C s
Vector 75 Occ=0.000000D+00 E= 1.451302D+00
MO Center= -5.1D-01, -9.2D-03, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.596921 2 C dxz 12 0.588760 1 C dxz
87 0.579189 6 C dxz 42 -0.519423 3 C dxz
29 -0.516799 2 C dyz 72 -0.513732 5 C dxz
89 0.483701 6 C dyz 57 0.412134 4 C dxz
102 -0.404995 7 O dxz 20 -0.105201 2 C pz
Vector 76 Occ=0.000000D+00 E= 1.466178D+00
MO Center= -4.3D-01, -7.5D-02, 1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.675646 3 C s 38 -3.469114 3 C py
66 -3.266932 5 C s 83 3.195453 6 C py
81 3.023915 6 C s 23 2.875102 2 C py
68 -2.810889 5 C py 21 -2.594233 2 C s
67 1.690744 5 C px 22 -1.663151 2 C px
Vector 77 Occ=0.000000D+00 E= 1.476068D+00
MO Center= -2.5D-01, -2.1D-02, 4.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.791256 4 C dyz 14 0.743855 1 C dyz
74 0.579203 5 C dyz 44 0.541587 3 C dyz
29 -0.415581 2 C dyz 89 -0.396742 6 C dyz
104 -0.329237 7 O dyz 27 -0.321428 2 C dxz
87 0.245481 6 C dxz 84 0.111826 6 C pz
Vector 78 Occ=0.000000D+00 E= 1.501043D+00
MO Center= -1.0D+00, -8.5D-02, 2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.958767 1 C dxz 42 0.562158 3 C dxz
72 0.537708 5 C dxz 89 0.494309 6 C dyz
87 -0.476107 6 C dxz 29 -0.464373 2 C dyz
27 -0.426302 2 C dxz 57 0.183129 4 C dxz
5 -0.172719 1 C pz 54 -0.161047 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.521222D+00
MO Center= -6.3D-01, -1.0D-01, 1.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.743225 6 C dyz 29 0.698638 2 C dyz
72 -0.553781 5 C dxz 44 0.531628 3 C dyz
74 0.488677 5 C dyz 27 -0.444757 2 C dxz
42 0.438799 3 C dxz 87 0.425659 6 C dxz
14 -0.342075 1 C dyz 80 -0.135653 6 C pz
Vector 80 Occ=0.000000D+00 E= 1.693482D+00
MO Center= 3.3D-01, 7.7D-02, -9.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 4.350463 7 O s 6 3.253945 1 C s
52 -2.728873 4 C px 51 -2.328856 4 C s
7 2.155926 1 C px 23 1.986925 2 C py
36 1.909341 3 C s 83 -1.657368 6 C py
81 -1.629200 6 C s 21 -1.616601 2 C s
Vector 81 Occ=0.000000D+00 E= 1.740276D+00
MO Center= 2.1D+00, 4.8D-02, -5.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.650449 7 O dyz 44 0.358984 3 C dyz
74 0.283842 5 C dyz 14 0.159514 1 C dyz
42 -0.146430 3 C dxz 72 0.105351 5 C dxz
39 -0.104616 3 C pz 69 0.083820 5 C pz
99 -0.063246 7 O pz 65 -0.052970 5 C pz
Vector 82 Occ=0.000000D+00 E= 1.784931D+00
MO Center= 9.6D-02, 1.8D-01, -4.2D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.996164 3 C s 51 -2.564690 4 C s
6 2.417128 1 C s 21 -2.384085 2 C s
81 -2.347290 6 C s 53 -2.071425 4 C py
23 1.776807 2 C py 7 1.754056 1 C px
38 -1.143761 3 C py 83 -1.012432 6 C py
Vector 83 Occ=0.000000D+00 E= 1.808707D+00
MO Center= -4.2D-02, -1.6D-01, 2.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -4.455822 4 C s 6 4.263184 1 C s
81 -4.191036 6 C s 66 4.133589 5 C s
21 -3.907866 2 C s 7 2.941231 1 C px
83 -2.799568 6 C py 36 2.443559 3 C s
23 2.056310 2 C py 68 1.772660 5 C py
Vector 84 Occ=0.000000D+00 E= 1.866887D+00
MO Center= 3.0D-01, 2.4D-04, -8.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -2.289702 7 O s 52 2.168842 4 C px
36 0.876125 3 C s 51 0.793750 4 C s
97 0.635260 7 O px 67 -0.617678 5 C px
37 -0.521339 3 C px 71 -0.518495 5 C dxy
41 0.487050 3 C dxy 66 0.487713 5 C s
Vector 85 Occ=0.000000D+00 E= 1.916941D+00
MO Center= -2.0D-01, -1.5D-02, 5.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -8.670973 3 C s 21 8.500872 2 C s
81 8.519224 6 C s 66 -7.941772 5 C s
6 -7.382616 1 C s 51 6.582897 4 C s
52 -6.376068 4 C px 7 -5.136017 1 C px
38 4.749974 3 C py 68 -4.007206 5 C py
Vector 86 Occ=0.000000D+00 E= 1.944284D+00
MO Center= 4.6D-01, -2.0D-02, -1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.693830 5 C s 53 3.271126 4 C py
51 -2.236916 4 C s 21 -2.128039 2 C s
6 1.981787 1 C s 37 -1.790886 3 C px
81 -1.750647 6 C s 68 1.626622 5 C py
83 -1.412032 6 C py 7 1.260736 1 C px
Vector 87 Occ=0.000000D+00 E= 1.990001D+00
MO Center= -5.3D-01, -2.7D-02, 1.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.804480 1 C s 51 -4.679349 4 C s
21 -4.437777 2 C s 66 4.252958 5 C s
36 3.843673 3 C s 81 -3.679359 6 C s
52 3.098108 4 C px 38 -2.856137 3 C py
68 2.659475 5 C py 83 -2.600997 6 C py
Vector 88 Occ=0.000000D+00 E= 1.990558D+00
MO Center= 6.3D-01, 4.9D-02, -1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.006114 3 C dyz 102 1.008181 7 O dxz
74 -0.965169 5 C dyz 54 0.715589 4 C pz
12 0.484295 1 C dxz 39 -0.395233 3 C pz
69 -0.374804 5 C pz 99 -0.342282 7 O pz
27 0.282182 2 C dxz 87 0.262947 6 C dxz
Vector 89 Occ=0.000000D+00 E= 1.992508D+00
MO Center= -4.4D-01, -3.9D-02, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.994529 3 C s 81 -3.700024 6 C s
6 3.399492 1 C s 51 -3.342025 4 C s
52 2.469175 4 C px 21 -2.351438 2 C s
38 -2.246646 3 C py 66 2.103277 5 C s
23 1.877025 2 C py 7 1.865176 1 C px
Vector 90 Occ=0.000000D+00 E= 2.094175D+00
MO Center= -4.4D-01, -2.4D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.276583 4 C px 36 2.212714 3 C s
66 2.116656 5 C s 51 -2.013334 4 C s
81 -1.628546 6 C s 21 -1.555362 2 C s
38 -1.283575 3 C py 67 -1.264205 5 C px
96 -1.225937 7 O s 37 -1.122026 3 C px
Vector 91 Occ=0.000000D+00 E= 2.137892D+00
MO Center= -4.8D-01, 4.5D-02, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.078968 6 C s 83 0.873236 6 C py
66 -0.844481 5 C s 52 -0.670326 4 C px
96 0.669362 7 O s 17 0.665699 2 C s
11 -0.653729 1 C dxy 77 -0.619518 6 C s
23 0.612216 2 C py 51 0.565859 4 C s
Vector 92 Occ=0.000000D+00 E= 2.152670D+00
MO Center= -3.5D-01, -1.4D-01, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.189177 4 C px 96 -1.626635 7 O s
51 -1.518318 4 C s 6 1.397093 1 C s
7 1.043885 1 C px 66 1.014321 5 C s
21 -0.715253 2 C s 47 0.666465 4 C s
36 0.641169 3 C s 2 -0.588061 1 C s
Vector 93 Occ=0.000000D+00 E= 2.161025D+00
MO Center= -4.7D-01, -1.9D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.719184 2 C dxz 72 -0.706541 5 C dxz
42 0.682467 3 C dxz 89 -0.651074 6 C dyz
87 -0.628589 6 C dxz 29 -0.616781 2 C dyz
44 0.614831 3 C dyz 74 0.604200 5 C dyz
14 -0.599671 1 C dyz 59 0.535002 4 C dyz
Vector 94 Occ=0.000000D+00 E= 2.262553D+00
MO Center= -9.9D-01, -1.3D-01, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.255924 1 C dxz 89 -1.028277 6 C dyz
29 0.913493 2 C dyz 102 -0.558984 7 O dxz
9 0.485682 1 C pz 84 -0.400326 6 C pz
24 -0.378916 2 C pz 57 -0.371200 4 C dxz
72 -0.360078 5 C dxz 54 -0.266024 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.274401D+00
MO Center= 1.8D-01, -8.2D-02, -4.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.538300 4 C py 66 3.222018 5 C s
36 -2.347280 3 C s 68 1.750182 5 C py
37 -1.386445 3 C px 38 1.287964 3 C py
67 0.899667 5 C px 101 0.902822 7 O dxy
21 -0.845977 2 C s 98 -0.842506 7 O py
Vector 96 Occ=0.000000D+00 E= 2.324073D+00
MO Center= -4.8D-01, -3.7D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.036664 2 C dxz 72 1.035228 5 C dxz
87 1.008272 6 C dxz 42 0.981222 3 C dxz
29 0.413870 2 C dyz 74 0.337890 5 C dyz
12 0.238272 1 C dxz 89 -0.182175 6 C dyz
57 0.164676 4 C dxz 44 -0.148875 3 C dyz
Vector 97 Occ=0.000000D+00 E= 2.325700D+00
MO Center= -3.8D-01, -2.8D-02, 1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.183909 4 C dyz 14 1.165906 1 C dyz
74 0.592999 5 C dyz 29 0.587742 2 C dyz
87 -0.532703 6 C dxz 42 -0.498249 3 C dxz
44 0.470318 3 C dyz 89 0.427579 6 C dyz
104 -0.303577 7 O dyz 27 0.234969 2 C dxz
Vector 98 Occ=0.000000D+00 E= 2.419356D+00
MO Center= 1.5D+00, 2.5D-01, -4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -2.759631 7 O s 52 2.728149 4 C px
36 2.632436 3 C s 66 2.503270 5 C s
51 -2.217568 4 C s 38 -1.565942 3 C py
68 1.242717 5 C py 116 1.101265 13 H s
81 -0.910523 6 C s 92 0.859868 7 O s
Vector 99 Occ=0.000000D+00 E= 2.515260D+00
MO Center= 1.1D+00, 4.3D-02, -3.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.585896 4 C dxz 102 1.249230 7 O dxz
44 -0.612360 3 C dyz 74 0.585302 5 C dyz
89 -0.301736 6 C dyz 99 -0.273507 7 O pz
27 -0.253446 2 C dxz 12 0.232664 1 C dxz
29 0.195899 2 C dyz 72 -0.147064 5 C dxz
Vector 100 Occ=0.000000D+00 E= 2.559480D+00
MO Center= 2.5D-01, 2.2D-02, -6.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.904054 4 C s 36 -1.956642 3 C s
6 1.831704 1 C s 52 -1.826002 4 C px
66 -1.368656 5 C s 38 1.168598 3 C py
68 -0.832302 5 C py 21 -0.784963 2 C s
7 0.770737 1 C px 81 -0.655725 6 C s
Vector 101 Occ=0.000000D+00 E= 2.586970D+00
MO Center= -4.5D-01, 2.4D-02, 1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.445252 3 C s 66 -3.097897 5 C s
21 -2.900515 2 C s 81 2.334933 6 C s
53 -1.602115 4 C py 38 -1.304711 3 C py
23 1.127335 2 C py 68 -1.095566 5 C py
83 0.988569 6 C py 22 -0.931202 2 C px
Vector 102 Occ=0.000000D+00 E= 2.672719D+00
MO Center= 8.2D-02, -1.1D-01, -1.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.060492 1 C s 81 -4.480133 6 C s
21 -3.909404 2 C s 66 2.856822 5 C s
7 2.765291 1 C px 36 2.705791 3 C s
52 2.504149 4 C px 96 -2.389482 7 O s
83 -2.192973 6 C py 23 1.932579 2 C py
Vector 103 Occ=0.000000D+00 E= 2.677020D+00
MO Center= -4.4D-01, -4.2D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957628 1 C dyz 59 -0.949333 4 C dyz
87 -0.872774 6 C dxz 42 0.845060 3 C dxz
72 -0.819447 5 C dxz 27 0.795949 2 C dxz
29 0.527272 2 C dyz 74 -0.498260 5 C dyz
44 -0.445742 3 C dyz 89 0.422601 6 C dyz
Vector 104 Occ=0.000000D+00 E= 2.744259D+00
MO Center= -4.7D-01, -1.9D-02, 1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.744548 5 C s 36 -1.839830 3 C s
53 1.798803 4 C py 68 1.383479 5 C py
71 1.100282 5 C dxy 81 -1.053579 6 C s
6 1.047232 1 C s 83 -0.891556 6 C py
41 0.841476 3 C dxy 56 -0.834262 4 C dxy
Vector 105 Occ=0.000000D+00 E= 2.748188D+00
MO Center= -3.4D-01, -6.4D-02, 9.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.344400 5 C s 81 -2.857308 6 C s
21 -2.512459 2 C s 36 2.180097 3 C s
37 -1.671638 3 C px 67 -1.641830 5 C px
82 -1.586728 6 C px 52 1.456588 4 C px
22 -1.369283 2 C px 7 1.028247 1 C px
Vector 106 Occ=0.000000D+00 E= 2.767895D+00
MO Center= -3.6D-01, -1.5D-02, 9.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -5.633073 4 C s 36 5.162700 3 C s
6 4.450440 1 C s 21 -4.227516 2 C s
81 -3.875176 6 C s 66 3.823414 5 C s
38 -2.821790 3 C py 52 2.711568 4 C px
23 2.312274 2 C py 7 2.233151 1 C px
Vector 107 Occ=0.000000D+00 E= 2.860109D+00
MO Center= -6.3D-01, -5.2D-02, 1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.705679 1 C py 21 -1.473389 2 C s
11 1.452642 1 C dxy 23 1.237024 2 C py
53 -1.213277 4 C py 36 1.060100 3 C s
86 -1.044725 6 C dxy 26 -1.003044 2 C dxy
82 -0.985361 6 C px 56 -0.901790 4 C dxy
Vector 108 Occ=0.000000D+00 E= 2.969688D+00
MO Center= 9.7D-01, 5.8D-02, -2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.152128 4 C s 81 4.975724 6 C s
21 4.944378 2 C s 36 -4.862299 3 C s
6 -4.778201 1 C s 66 -4.724550 5 C s
7 -2.814973 1 C px 83 2.595544 6 C py
23 -2.263791 2 C py 68 -2.197807 5 C py
Vector 109 Occ=0.000000D+00 E= 3.127985D+00
MO Center= 2.3D-01, -1.2D-02, -6.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.715263 4 C dxy 82 -1.441787 6 C px
67 -1.368868 5 C px 8 1.278030 1 C py
37 1.154818 3 C px 22 1.084445 2 C px
53 -0.964216 4 C py 66 0.952056 5 C s
11 0.833602 1 C dxy 23 0.800604 2 C py
Vector 110 Occ=0.000000D+00 E= 3.445450D+00
MO Center= -3.8D-01, -4.6D-02, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -3.773017 6 C s 6 3.713617 1 C s
21 -3.694556 2 C s 36 3.651821 3 C s
66 3.538325 5 C s 51 -3.459477 4 C s
7 2.084069 1 C px 52 2.038817 4 C px
38 -1.827338 3 C py 83 -1.780569 6 C py
Vector 111 Occ=0.000000D+00 E= 3.967587D+00
MO Center= 2.0D+00, 3.9D-02, -5.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 6.651953 7 O s 52 -3.292258 4 C px
66 -1.980656 5 C s 36 -1.848312 3 C s
105 -1.768384 7 O dzz 103 -1.732669 7 O dyy
21 1.663121 2 C s 100 -1.649225 7 O dxx
81 1.414295 6 C s 47 -1.320278 4 C s
Vector 112 Occ=0.000000D+00 E= 4.129389D+00
MO Center= -9.3D-01, 1.4D-01, 2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.644765 1 C s 17 1.644456 2 C s
77 1.362740 6 C s 32 1.250756 3 C s
10 -0.946289 1 C dxx 15 -0.944480 1 C dzz
30 -0.943173 2 C dzz 62 0.922683 5 C s
28 -0.915991 2 C dyy 25 -0.910197 2 C dxx
Vector 113 Occ=0.000000D+00 E= 4.154418D+00
MO Center= -4.5D-01, -1.5D-01, 1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -1.664033 6 C s 32 1.527971 3 C s
62 -1.468173 5 C s 17 1.277518 2 C s
88 1.048263 6 C dyy 90 1.045070 6 C dzz
43 -0.974075 3 C dyy 85 0.969809 6 C dxx
45 -0.964214 3 C dzz 73 0.946120 5 C dyy
Vector 114 Occ=0.000000D+00 E= 4.219381D+00
MO Center= -1.4D-01, -3.4D-02, 4.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.465248 7 O s 52 -2.085625 4 C px
2 -1.596720 1 C s 62 1.476568 5 C s
6 -1.403445 1 C s 32 1.328260 3 C s
15 1.079831 1 C dzz 13 1.064990 1 C dyy
10 1.056847 1 C dxx 70 -0.951638 5 C dxx
Vector 115 Occ=0.000000D+00 E= 4.365238D+00
MO Center= -4.6D-01, -4.4D-02, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.711575 2 C s 36 -1.697739 3 C s
66 1.668364 5 C s 17 1.480092 2 C s
62 1.483919 5 C s 81 -1.452976 6 C s
77 -1.366808 6 C s 32 -1.332719 3 C s
25 -1.204907 2 C dxx 70 -1.208366 5 C dxx
Vector 116 Occ=0.000000D+00 E= 4.444979D+00
MO Center= -4.4D-01, -6.7D-02, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.829637 7 O s 52 -2.111210 4 C px
6 1.986985 1 C s 47 1.625497 4 C s
2 1.509821 1 C s 55 -1.406684 4 C dxx
13 -1.339189 1 C dyy 58 -1.246585 4 C dyy
81 -1.209094 6 C s 77 -1.105064 6 C s
Vector 117 Occ=0.000000D+00 E= 4.764368D+00
MO Center= -5.1D-02, -1.1D-02, 1.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.295942 3 C s 66 4.207330 5 C s
51 -3.822152 4 C s 21 -3.801081 2 C s
81 -3.787927 6 C s 6 3.496622 1 C s
52 3.108779 4 C px 96 -2.267985 7 O s
38 -1.865917 3 C py 68 1.692522 5 C py
center of mass
--------------
x = 0.04333186 y = -0.01541912 z = -0.00107386
moments of inertia (a.u.)
------------------
319.474597339606 -19.512613174795 18.733609510505
-19.512613174795 684.903841113736 3.357529928309
18.733609510505 3.357529928309 1003.302746121055
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000
1 1 0 0 -0.001596 -0.041484 -0.041484 0.081373
1 0 1 0 0.540657 0.309198 0.309198 -0.077738
1 0 0 1 -0.005018 -0.000608 -0.000608 -0.003802
2 2 0 0 -27.324373 -204.593404 -204.593404 381.862435
2 1 1 0 3.199895 -5.364715 -5.364715 13.929324
2 1 0 1 -0.176135 5.152870 5.152870 -10.481875
2 0 2 0 -25.377765 -109.575402 -109.575402 193.773040
2 0 1 1 -0.152420 0.972105 0.972105 -2.096629
2 0 0 2 -32.716310 -16.509619 -16.509619 0.302927
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 117
number of shells: 54
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 12.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 613
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=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000030 -0.000013 -0.000007
2 C -2.292056 2.132943 0.043222 0.000037 -0.000003 0.000002
3 C 0.332941 2.288507 -0.029388 -0.000039 -0.000002 0.000006
4 C 1.777179 0.082199 -0.048936 -0.000021 -0.000025 0.000003
5 C 0.587693 -2.271762 0.004143 0.000044 0.000032 0.000002
6 C -2.032936 -2.400377 0.076363 -0.000023 0.000009 0.000001
7 O 4.344706 0.108119 -0.118756 0.000025 -0.000030 0.000004
8 H -5.539351 -0.320548 0.153244 -0.000013 0.000003 0.000004
9 H -3.400451 3.861984 0.057875 -0.000025 -0.000003 -0.000001
10 H 1.261499 4.124757 -0.071122 0.000004 0.000009 -0.000006
11 H 1.745391 -3.965441 -0.012457 -0.000022 -0.000019 -0.000003
12 H -2.946207 -4.239658 0.117344 -0.000012 -0.000010 -0.000001
13 H 4.913712 1.843128 -0.150155 0.000017 0.000053 -0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 5.24 |
----------------------------------------
| WALL | 0.02 | 5.24 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -307.10790507 -4.2D-07 0.00005 0.00001 0.00027 0.00064 131.4
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 1.39121 -0.00001
2 Stretch 1 6 1.39431 -0.00002
3 Stretch 1 8 1.08589 0.00001
4 Stretch 2 3 1.39206 -0.00001
5 Stretch 2 9 1.08686 0.00001
6 Stretch 3 4 1.39546 0.00002
7 Stretch 3 10 1.08910 0.00001
8 Stretch 4 5 1.39595 0.00000
9 Stretch 4 7 1.35925 0.00004
10 Stretch 5 6 1.38897 0.00002
11 Stretch 5 11 1.08566 0.00000
12 Stretch 6 12 1.08690 0.00001
13 Stretch 7 13 0.96638 0.00005
14 Bend 1 2 3 120.55451 0.00001
15 Bend 1 2 9 120.17538 -0.00002
16 Bend 1 6 5 120.79799 -0.00000
17 Bend 1 6 12 119.96868 -0.00000
18 Bend 2 1 6 119.22912 0.00001
19 Bend 2 1 8 120.36447 -0.00001
20 Bend 2 3 4 119.81714 0.00000
21 Bend 2 3 10 120.23395 -0.00000
22 Bend 3 2 9 119.27011 0.00001
23 Bend 3 4 5 119.96593 -0.00001
24 Bend 3 4 7 122.62931 -0.00001
25 Bend 4 3 10 119.94891 -0.00000
26 Bend 4 5 6 119.63530 -0.00001
27 Bend 4 5 11 118.81970 0.00002
28 Bend 4 7 13 108.75382 0.00000
29 Bend 5 4 7 117.40476 0.00002
30 Bend 5 6 12 119.23333 0.00001
31 Bend 6 1 8 120.40641 -0.00000
32 Bend 6 5 11 121.54499 -0.00001
33 Torsion 1 2 3 4 -0.00172 -0.00000
34 Torsion 1 2 3 10 179.99206 -0.00000
35 Torsion 1 6 5 4 0.00006 -0.00000
36 Torsion 1 6 5 11 -179.99420 0.00000
37 Torsion 2 1 6 5 0.00196 0.00000
38 Torsion 2 1 6 12 -179.99620 0.00000
39 Torsion 2 3 4 5 0.00376 0.00000
40 Torsion 2 3 4 7 -179.99796 -0.00000
41 Torsion 3 2 1 6 -0.00112 -0.00000
42 Torsion 3 2 1 8 179.99551 -0.00000
43 Torsion 3 4 5 6 -0.00293 -0.00000
44 Torsion 3 4 5 11 179.99149 -0.00000
45 Torsion 3 4 7 13 -0.01874 -0.00000
46 Torsion 4 3 2 9 -179.99900 0.00000
47 Torsion 4 5 6 12 179.99823 -0.00000
48 Torsion 5 4 3 10 -179.99005 0.00000
49 Torsion 5 4 7 13 179.97958 -0.00000
50 Torsion 5 6 1 8 -179.99467 0.00000
51 Torsion 6 1 2 9 179.99613 -0.00000
52 Torsion 6 5 4 7 179.99870 0.00000
53 Torsion 7 4 3 10 0.00823 0.00000
54 Torsion 7 4 5 11 -0.00687 -0.00000
55 Torsion 8 1 2 9 -0.00724 -0.00000
56 Torsion 8 1 6 12 0.00718 0.00000
57 Torsion 9 2 3 10 -0.00522 -0.00000
58 Torsion 11 5 6 12 0.00396 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -307.10790507 -4.2D-07 0.00005 0.00001 0.00027 0.00064 131.4
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 1.39121 -0.00001
2 Stretch 1 6 1.39431 -0.00002
3 Stretch 1 8 1.08589 0.00001
4 Stretch 2 3 1.39206 -0.00001
5 Stretch 2 9 1.08686 0.00001
6 Stretch 3 4 1.39546 0.00002
7 Stretch 3 10 1.08910 0.00001
8 Stretch 4 5 1.39595 0.00000
9 Stretch 4 7 1.35925 0.00004
10 Stretch 5 6 1.38897 0.00002
11 Stretch 5 11 1.08566 0.00000
12 Stretch 6 12 1.08690 0.00001
13 Stretch 7 13 0.96638 0.00005
14 Bend 1 2 3 120.55451 0.00001
15 Bend 1 2 9 120.17538 -0.00002
16 Bend 1 6 5 120.79799 -0.00000
17 Bend 1 6 12 119.96868 -0.00000
18 Bend 2 1 6 119.22912 0.00001
19 Bend 2 1 8 120.36447 -0.00001
20 Bend 2 3 4 119.81714 0.00000
21 Bend 2 3 10 120.23395 -0.00000
22 Bend 3 2 9 119.27011 0.00001
23 Bend 3 4 5 119.96593 -0.00001
24 Bend 3 4 7 122.62931 -0.00001
25 Bend 4 3 10 119.94891 -0.00000
26 Bend 4 5 6 119.63530 -0.00001
27 Bend 4 5 11 118.81970 0.00002
28 Bend 4 7 13 108.75382 0.00000
29 Bend 5 4 7 117.40476 0.00002
30 Bend 5 6 12 119.23333 0.00001
31 Bend 6 1 8 120.40641 -0.00000
32 Bend 6 5 11 121.54499 -0.00001
33 Torsion 1 2 3 4 -0.00172 -0.00000
34 Torsion 1 2 3 10 179.99206 -0.00000
35 Torsion 1 6 5 4 0.00006 -0.00000
36 Torsion 1 6 5 11 -179.99420 0.00000
37 Torsion 2 1 6 5 0.00196 0.00000
38 Torsion 2 1 6 12 -179.99620 0.00000
39 Torsion 2 3 4 5 0.00376 0.00000
40 Torsion 2 3 4 7 -179.99796 -0.00000
41 Torsion 3 2 1 6 -0.00112 -0.00000
42 Torsion 3 2 1 8 179.99551 -0.00000
43 Torsion 3 4 5 6 -0.00293 -0.00000
44 Torsion 3 4 5 11 179.99149 -0.00000
45 Torsion 3 4 7 13 -0.01874 -0.00000
46 Torsion 4 3 2 9 -179.99900 0.00000
47 Torsion 4 5 6 12 179.99823 -0.00000
48 Torsion 5 4 3 10 -179.99005 0.00000
49 Torsion 5 4 7 13 179.97958 -0.00000
50 Torsion 5 6 1 8 -179.99467 0.00000
51 Torsion 6 1 2 9 179.99613 -0.00000
52 Torsion 6 5 4 7 179.99870 0.00000
53 Torsion 7 4 3 10 0.00823 0.00000
54 Torsion 7 4 5 11 -0.00687 -0.00000
55 Torsion 8 1 2 9 -0.00724 -0.00000
56 Torsion 8 1 6 12 0.00718 0.00000
57 Torsion 9 2 3 10 -0.00522 -0.00000
58 Torsion 11 5 6 12 0.00396 0.00000
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 -1.84751626 -0.10900735 0.05107312
2 C 6.0000 -1.21290375 1.12870483 0.02287230
3 C 6.0000 0.17618467 1.21102564 -0.01555148
4 C 6.0000 0.94044282 0.04349780 -0.02589575
5 C 6.0000 0.31099386 -1.20216503 0.00219251
6 C 6.0000 -1.07578352 -1.27022510 0.04040981
7 O 8.0000 2.29911964 0.05721419 -0.06284297
8 H 1.0000 -2.93129853 -0.16962650 0.08109326
9 H 1.0000 -1.79944137 2.04367411 0.03062603
10 H 1.0000 0.66755640 2.18272731 -0.03763589
11 H 1.0000 0.92362136 -2.09842119 -0.00659207
12 H 1.0000 -1.55906572 -2.24353081 0.06209572
13 H 1.0000 2.60022448 0.97534138 -0.07945842
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 271.5527967342
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0813728195 -0.0777384273 -0.0038021702
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 1.39121 0.00114
2 Stretch 1 6 1.39431 0.00155
3 Stretch 1 8 1.08589 0.00523
4 Stretch 2 3 1.39206 0.00102
5 Stretch 2 9 1.08686 0.00531
6 Stretch 3 4 1.39546 0.00257
7 Stretch 3 10 1.08910 0.00554
8 Stretch 4 5 1.39595 0.00317
9 Stretch 4 7 1.35925 -0.01059
10 Stretch 5 6 1.38897 0.00070
11 Stretch 5 11 1.08566 0.00501
12 Stretch 6 12 1.08690 0.00531
13 Stretch 7 13 0.96638 0.00473
14 Bend 1 2 3 120.55451 0.05533
15 Bend 1 2 9 120.17538 0.01710
16 Bend 1 6 5 120.79799 0.05286
17 Bend 1 6 12 119.96868 -0.00434
18 Bend 2 1 6 119.22912 -0.06215
19 Bend 2 1 8 120.36447 0.02903
20 Bend 2 3 4 119.81714 0.07447
21 Bend 2 3 10 120.23395 -0.05300
22 Bend 3 2 9 119.27011 -0.07243
23 Bend 3 4 5 119.96593 -0.18828
24 Bend 3 4 7 122.62931 0.14026
25 Bend 4 3 10 119.94891 -0.02146
26 Bend 4 5 6 119.63530 0.06777
27 Bend 4 5 11 118.81970 -0.22364
28 Bend 4 7 13 108.75382 -0.91446
29 Bend 5 4 7 117.40476 0.04802
30 Bend 5 6 12 119.23333 -0.04852
31 Bend 6 1 8 120.40641 0.03312
32 Bend 6 5 11 121.54499 0.15587
33 Torsion 1 2 3 4 -0.00172 0.00317
34 Torsion 1 2 3 10 179.99206 0.00792
35 Torsion 1 6 5 4 0.00006 0.00113
36 Torsion 1 6 5 11 -179.99420 -0.00450
37 Torsion 2 1 6 5 0.00196 -0.00191
38 Torsion 2 1 6 12 -179.99620 -0.00259
39 Torsion 2 3 4 5 0.00376 -0.00397
40 Torsion 2 3 4 7 -179.99796 0.00204
41 Torsion 3 2 1 6 -0.00112 -0.00025
42 Torsion 3 2 1 8 179.99551 0.00152
43 Torsion 3 4 5 6 -0.00293 0.00183
44 Torsion 3 4 5 11 179.99149 0.00735
45 Torsion 3 4 7 13 -0.01874 0.00201
46 Torsion 4 3 2 9 -179.99900 -0.00082
47 Torsion 4 5 6 12 179.99823 0.00180
48 Torsion 5 4 3 10 -179.99005 -0.00870
49 Torsion 5 4 7 13 179.97958 0.00783
50 Torsion 5 6 1 8 -179.99467 -0.00368
51 Torsion 6 1 2 9 179.99613 0.00377
52 Torsion 6 5 4 7 179.99870 -0.00385
53 Torsion 7 4 3 10 0.00823 -0.00272
54 Torsion 7 4 5 11 -0.00687 0.00166
55 Torsion 8 1 2 9 -0.00724 0.00553
56 Torsion 8 1 6 12 0.00718 -0.00436
57 Torsion 9 2 3 10 -0.00522 0.00394
58 Torsion 11 5 6 12 0.00396 -0.00383
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.62900 | 1.39121
3 C | 2 C | 2.63060 | 1.39206
4 C | 3 C | 2.63704 | 1.39546
5 C | 4 C | 2.63796 | 1.39595
6 C | 1 C | 2.63487 | 1.39431
6 C | 5 C | 2.62478 | 1.38897
7 O | 4 C | 2.56861 | 1.35925
8 H | 1 C | 2.05204 | 1.08589
9 H | 2 C | 2.05386 | 1.08686
10 H | 3 C | 2.05810 | 1.08910
11 H | 5 C | 2.05161 | 1.08566
12 H | 6 C | 2.05395 | 1.08690
13 H | 7 O | 1.82620 | 0.96638
------------------------------------------------------------------------------
number of included internuclear distances: 13
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 119.23
2 C | 1 C | 8 H | 120.36
6 C | 1 C | 8 H | 120.41
1 C | 2 C | 3 C | 120.55
1 C | 2 C | 9 H | 120.18
3 C | 2 C | 9 H | 119.27
2 C | 3 C | 4 C | 119.82
2 C | 3 C | 10 H | 120.23
4 C | 3 C | 10 H | 119.95
3 C | 4 C | 5 C | 119.97
3 C | 4 C | 7 O | 122.63
5 C | 4 C | 7 O | 117.40
4 C | 5 C | 6 C | 119.64
4 C | 5 C | 11 H | 118.82
6 C | 5 C | 11 H | 121.54
1 C | 6 C | 5 C | 120.80
1 C | 6 C | 12 H | 119.97
5 C | 6 C | 12 H | 119.23
4 C | 7 O | 13 H | 108.75
------------------------------------------------------------------------------
number of included internuclear angles: 19
==============================================================================
Task times cpu: 131.4s wall: 131.4s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
O 6-31G* 6 15 3s2p1d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 117
number of shells: 54
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 12.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 613
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=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 131.5
Time prior to 1st pass: 131.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244404
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -307.1079050707 -5.79D+02 8.42D-08 4.62D-11 134.5
d= 0,ls=0.0,diis 2 -307.1079050707 1.41D-11 1.19D-07 8.24D-11 137.6
Total DFT energy = -307.107905070690
One electron energy = -953.457670504497
Coulomb energy = 417.813449002171
Exchange-Corr. energy = -43.016480302524
Nuclear repulsion energy = 271.552796734161
Numeric. integr. density = 50.000009546848
Total iterative time = 6.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.925489D+01
MO Center= 2.3D+00, 5.7D-02, -6.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.992989 7 O s 92 0.025167 7 O s
Vector 2 Occ=2.000000D+00 E=-1.029609D+01
MO Center= 9.4D-01, 4.4D-02, -2.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.993393 4 C s 47 0.046211 4 C s
Vector 3 Occ=2.000000D+00 E=-1.023944D+01
MO Center= -1.2D+00, 1.1D+00, 2.2D-02, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.987272 2 C s 31 0.104509 3 C s
17 0.046176 2 C s 1 0.028894 1 C s
Vector 4 Occ=2.000000D+00 E=-1.023738D+01
MO Center= -1.1D+00, -1.3D+00, 4.0D-02, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.991693 6 C s 77 0.046427 6 C s
61 0.042077 5 C s 1 0.035260 1 C s
Vector 5 Occ=2.000000D+00 E=-1.023658D+01
MO Center= 1.6D-01, 1.2D+00, -1.5D-02, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.987707 3 C s 16 -0.104961 2 C s
32 0.046534 3 C s
Vector 6 Occ=2.000000D+00 E=-1.023017D+01
MO Center= 3.1D-01, -1.2D+00, 2.3D-03, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.992292 5 C s 62 0.046729 5 C s
76 -0.042155 6 C s
Vector 7 Occ=2.000000D+00 E=-1.022913D+01
MO Center= -1.8D+00, -1.1D-01, 5.1D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992139 1 C s 2 0.046614 1 C s
76 -0.036357 6 C s 16 -0.029527 2 C s
Vector 8 Occ=2.000000D+00 E=-1.090911D+00
MO Center= 2.1D+00, 1.9D-01, -5.8D-02, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.458901 7 O s 92 0.441191 7 O s
91 -0.201389 7 O s 47 0.153031 4 C s
116 0.121198 13 H s 48 0.115681 4 C px
94 0.084841 7 O py 46 -0.082593 4 C s
93 -0.079537 7 O px 52 -0.056279 4 C px
Vector 9 Occ=2.000000D+00 E=-8.722879D-01
MO Center= -4.5D-01, -9.2D-03, 1.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.181672 2 C s 77 0.177858 6 C s
2 0.176918 1 C s 32 0.173257 3 C s
62 0.169170 5 C s 47 0.149534 4 C s
21 0.125055 2 C s 81 0.120851 6 C s
6 0.109758 1 C s 66 0.104045 5 C s
Vector 10 Occ=2.000000D+00 E=-7.684365D-01
MO Center= -3.4D-01, -1.2D-02, 9.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.233683 5 C s 17 0.220612 2 C s
32 0.208801 3 C s 77 -0.195103 6 C s
66 -0.177680 5 C s 21 0.175213 2 C s
36 0.165585 3 C s 81 -0.149808 6 C s
49 0.137066 4 C py 61 0.121097 5 C s
Vector 11 Occ=2.000000D+00 E=-7.567695D-01
MO Center= -3.5D-01, -1.2D-02, 9.6D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.248190 1 C s 47 -0.235226 4 C s
6 0.192973 1 C s 51 -0.170199 4 C s
32 -0.156778 3 C s 77 0.147210 6 C s
1 -0.128644 1 C s 46 0.116004 4 C s
81 0.116467 6 C s 96 0.115222 7 O s
Vector 12 Occ=2.000000D+00 E=-6.408991D-01
MO Center= 1.9D-01, 7.6D-02, -5.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.190134 7 O py 49 0.188286 4 C py
77 0.180006 6 C s 32 0.171234 3 C s
93 0.167989 7 O px 63 -0.160701 5 C px
36 0.152433 3 C s 4 -0.138110 1 C py
81 0.138358 6 C s 18 0.128290 2 C px
Vector 13 Occ=2.000000D+00 E=-6.172097D-01
MO Center= -2.1D-01, -2.1D-03, 5.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.186391 5 C s 17 0.182281 2 C s
33 -0.178299 3 C px 93 0.178524 7 O px
78 0.176017 6 C px 47 -0.164782 4 C s
2 -0.159044 1 C s 66 0.147355 5 C s
21 0.138766 2 C s 49 -0.133886 4 C py
Vector 14 Occ=2.000000D+00 E=-5.583263D-01
MO Center= 3.4D-01, 7.0D-02, -9.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.245965 4 C px 93 -0.239659 7 O px
94 -0.196141 7 O py 34 0.190411 3 C py
19 0.165239 2 C py 79 -0.148341 6 C py
116 -0.141555 13 H s 64 -0.139034 5 C py
114 0.130016 12 H s 97 -0.123211 7 O px
Vector 15 Occ=2.000000D+00 E=-5.107566D-01
MO Center= -4.7D-01, -2.8D-02, 1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.247735 1 C px 33 -0.202294 3 C px
18 0.176801 2 C px 94 -0.175829 7 O py
106 -0.171176 8 H s 66 -0.163649 5 C s
96 0.145992 7 O s 112 -0.140674 11 H s
64 0.125561 5 C py 62 -0.112753 5 C s
Vector 16 Occ=2.000000D+00 E=-4.772848D-01
MO Center= -8.1D-03, 1.7D-01, -1.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.209650 4 C py 18 -0.203270 2 C px
93 -0.202199 7 O px 4 0.186024 1 C py
63 -0.186884 5 C px 34 -0.169005 3 C py
94 0.148874 7 O py 78 0.145846 6 C px
79 -0.142730 6 C py 97 -0.130899 7 O px
Vector 17 Occ=2.000000D+00 E=-4.476110D-01
MO Center= -5.6D-01, -7.2D-02, 1.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.245332 2 C py 64 0.208581 5 C py
48 -0.182256 4 C px 3 -0.173542 1 C px
78 -0.172200 6 C px 51 0.160114 4 C s
79 -0.155212 6 C py 114 0.144830 12 H s
108 0.143113 9 H s 93 0.138265 7 O px
Vector 18 Occ=2.000000D+00 E=-4.322755D-01
MO Center= -3.8D-01, -5.0D-02, 1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.222600 5 C py 34 0.221342 3 C py
79 0.217499 6 C py 19 0.197182 2 C py
18 -0.167847 2 C px 63 -0.157658 5 C px
112 -0.151751 11 H s 108 0.143286 9 H s
110 0.137528 10 H s 33 0.133569 3 C px
Vector 19 Occ=2.000000D+00 E=-4.211570D-01
MO Center= 1.2D+00, 5.0D-02, -3.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.414348 7 O pz 50 0.305650 4 C pz
99 0.283978 7 O pz 54 0.162660 4 C pz
35 0.159066 3 C pz 65 0.154543 5 C pz
20 0.098687 2 C pz 80 0.096010 6 C pz
39 0.093766 3 C pz 69 0.082755 5 C pz
Vector 20 Occ=2.000000D+00 E=-3.999660D-01
MO Center= 8.0D-01, -2.9D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.359079 7 O py 96 -0.225017 7 O s
98 0.225310 7 O py 63 0.215154 5 C px
93 -0.202459 7 O px 78 -0.198507 6 C px
4 -0.176468 1 C py 36 -0.172167 3 C s
3 0.156505 1 C px 97 -0.155355 7 O px
Vector 21 Occ=2.000000D+00 E=-3.685925D-01
MO Center= -8.7D-01, -1.4D-02, 2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.268952 1 C px 18 -0.251470 2 C px
33 0.240113 3 C px 78 -0.220382 6 C px
63 0.210292 5 C px 106 -0.199633 8 H s
107 -0.197635 8 H s 93 0.178913 7 O px
97 0.126614 7 O px 111 0.124092 10 H s
Vector 22 Occ=2.000000D+00 E=-3.462715D-01
MO Center= -9.4D-02, -3.8D-02, 3.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.274759 4 C py 4 -0.224810 1 C py
64 -0.219912 5 C py 79 0.219719 6 C py
19 0.206962 2 C py 34 -0.207612 3 C py
94 -0.179053 7 O py 109 0.161900 9 H s
113 0.162390 11 H s 108 0.152982 9 H s
Vector 23 Occ=2.000000D+00 E=-3.458964D-01
MO Center= -9.4D-02, -2.7D-04, 2.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.359144 7 O pz 99 0.270854 7 O pz
5 -0.258038 1 C pz 20 -0.234013 2 C pz
80 -0.225533 6 C pz 9 -0.157136 1 C pz
24 -0.149361 2 C pz 35 -0.142728 3 C pz
84 -0.142995 6 C pz 65 -0.131746 5 C pz
Vector 24 Occ=2.000000D+00 E=-2.600837D-01
MO Center= -4.3D-01, -4.8D-02, 1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301154 3 C pz 80 -0.298272 6 C pz
65 -0.288372 5 C pz 20 0.277814 2 C pz
39 0.227123 3 C pz 84 -0.214731 6 C pz
69 -0.210754 5 C pz 24 0.198605 2 C pz
59 0.036866 4 C dyz 14 0.032752 1 C dyz
Vector 25 Occ=2.000000D+00 E=-2.288192D-01
MO Center= 6.3D-02, -9.7D-03, -1.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.316579 7 O pz 5 0.310306 1 C pz
50 -0.277745 4 C pz 99 0.265955 7 O pz
9 0.241777 1 C pz 65 -0.221132 5 C pz
35 -0.203095 3 C pz 69 -0.177394 5 C pz
39 -0.169908 3 C pz 54 -0.170600 4 C pz
Vector 26 Occ=0.000000D+00 E= 7.007959D-03
MO Center= -4.7D-01, -3.2D-02, 1.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.440048 2 C pz 39 -0.428618 3 C pz
69 0.426084 5 C pz 84 -0.423404 6 C pz
20 0.318480 2 C pz 80 -0.311443 6 C pz
65 0.308620 5 C pz 35 -0.301944 3 C pz
59 -0.057773 4 C dyz 14 0.053650 1 C dyz
Vector 27 Occ=0.000000D+00 E= 2.356947D-02
MO Center= -4.1D-01, -3.5D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.510469 1 C pz 54 0.468120 4 C pz
50 0.403156 4 C pz 5 0.354421 1 C pz
84 -0.280453 6 C pz 24 -0.272078 2 C pz
39 -0.205838 3 C pz 99 -0.203526 7 O pz
80 -0.202437 6 C pz 69 -0.196264 5 C pz
Vector 28 Occ=0.000000D+00 E= 8.402221D-02
MO Center= 2.3D+00, 1.3D+00, -7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.331108 13 H s 96 -1.007513 7 O s
111 0.680574 10 H s 38 -0.653401 3 C py
98 -0.460004 7 O py 51 -0.370735 4 C s
52 0.326565 4 C px 94 -0.277790 7 O py
107 0.197944 8 H s 53 -0.180604 4 C py
Vector 29 Occ=0.000000D+00 E= 1.044161D-01
MO Center= -8.0D-01, 1.3D-01, 2.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -0.855330 9 H s 21 0.793280 2 C s
111 -0.794203 10 H s 115 -0.782815 12 H s
107 -0.765265 8 H s 81 0.727275 6 C s
113 -0.683882 11 H s 6 0.491894 1 C s
36 0.457734 3 C s 7 -0.348171 1 C px
Vector 30 Occ=0.000000D+00 E= 1.581561D-01
MO Center= -5.7D-01, -1.6D-03, 1.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -1.156854 12 H s 111 1.129343 10 H s
36 -0.944720 3 C s 109 0.885305 9 H s
81 0.869508 6 C s 21 -0.804206 2 C s
113 -0.789114 11 H s 107 -0.546679 8 H s
66 0.529765 5 C s 83 -0.497285 6 C py
Vector 31 Occ=0.000000D+00 E= 1.703032D-01
MO Center= -8.6D-01, -6.8D-02, 2.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.369698 1 C s 113 1.279473 11 H s
107 -1.192802 8 H s 109 -0.957880 9 H s
111 0.920843 10 H s 66 -0.685854 5 C s
23 0.678927 2 C py 67 -0.605733 5 C px
38 -0.569352 3 C py 68 0.569144 5 C py
Vector 32 Occ=0.000000D+00 E= 1.824594D-01
MO Center= -3.5D-01, -4.8D-02, 9.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.564874 5 C pz 39 0.556028 3 C pz
54 -0.558047 4 C pz 84 -0.546965 6 C pz
9 0.537997 1 C pz 24 -0.539785 2 C pz
50 -0.369070 4 C pz 65 0.288503 5 C pz
35 0.280434 3 C pz 80 -0.276460 6 C pz
Vector 33 Occ=0.000000D+00 E= 2.036416D-01
MO Center= -7.1D-01, -1.8D+00, 3.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.726607 12 H s 113 -1.515861 11 H s
68 -1.220144 5 C py 36 -1.210844 3 C s
81 -1.184310 6 C s 21 1.088097 2 C s
83 1.084845 6 C py 107 -0.813105 8 H s
51 0.742411 4 C s 7 -0.685980 1 C px
Vector 34 Occ=0.000000D+00 E= 2.044807D-01
MO Center= -1.6D+00, 1.1D+00, 3.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.671255 9 H s 107 -1.435700 8 H s
66 -1.342109 5 C s 111 -1.176612 10 H s
7 -1.106355 1 C px 38 1.041860 3 C py
51 0.973740 4 C s 23 -0.952603 2 C py
21 -0.877380 2 C s 22 0.803980 2 C px
Vector 35 Occ=0.000000D+00 E= 2.573642D-01
MO Center= 3.8D-01, 3.2D-01, -1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.791529 4 C s 6 1.760052 1 C s
36 -1.172381 3 C s 7 0.975354 1 C px
21 -0.879158 2 C s 23 0.870436 2 C py
83 -0.827547 6 C py 52 0.790219 4 C px
96 -0.768779 7 O s 81 -0.714636 6 C s
Vector 36 Occ=0.000000D+00 E= 3.108981D-01
MO Center= 3.4D-01, -2.0D-01, -7.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.415043 4 C s 68 -1.723890 5 C py
52 -1.705351 4 C px 66 -1.466409 5 C s
7 1.047718 1 C px 81 -1.021690 6 C s
38 0.987520 3 C py 53 -0.932744 4 C py
107 0.865965 8 H s 21 -0.758340 2 C s
Vector 37 Occ=0.000000D+00 E= 3.157932D-01
MO Center= -1.1D+00, -3.0D-02, 2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.483184 2 C s 81 -2.318953 6 C s
8 -1.715843 1 C py 37 1.527748 3 C px
67 -1.405747 5 C px 83 -1.100778 6 C py
23 -0.974463 2 C py 113 0.839274 11 H s
53 -0.754373 4 C py 111 -0.682643 10 H s
Vector 38 Occ=0.000000D+00 E= 3.553656D-01
MO Center= -5.2D-01, -2.8D-01, 1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.170949 1 C s 66 -2.053370 5 C s
82 2.035937 6 C px 51 -2.010255 4 C s
67 1.601770 5 C px 37 1.503629 3 C px
96 1.020618 7 O s 23 1.001529 2 C py
21 0.875825 2 C s 81 0.875702 6 C s
Vector 39 Occ=0.000000D+00 E= 3.667353D-01
MO Center= -1.2D-01, 2.9D-01, 6.9D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.745311 3 C s 66 -1.780420 5 C s
22 -1.737206 2 C px 53 -1.607328 4 C py
38 -1.176490 3 C py 52 1.160267 4 C px
8 -1.018530 1 C py 6 -1.012644 1 C s
82 0.836750 6 C px 96 -0.708325 7 O s
Vector 40 Occ=0.000000D+00 E= 4.963998D-01
MO Center= -3.6D-01, -1.6D-02, 9.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.276961 3 C px 8 2.060445 1 C py
68 -1.508864 5 C py 53 -1.472675 4 C py
67 -1.440899 5 C px 22 1.365666 2 C px
83 1.001777 6 C py 82 -0.879573 6 C px
66 -0.808784 5 C s 21 0.779985 2 C s
Vector 41 Occ=0.000000D+00 E= 5.308162D-01
MO Center= 1.7D-01, -1.5D-01, -3.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.841368 3 C s 66 3.772010 5 C s
52 3.618736 4 C px 81 -3.591393 6 C s
21 -3.532819 2 C s 6 3.340604 1 C s
51 -2.504045 4 C s 7 2.478499 1 C px
38 -2.467113 3 C py 83 -2.276876 6 C py
Vector 42 Occ=0.000000D+00 E= 5.443596D-01
MO Center= -4.0D-01, 3.6D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.473171 3 C pz 65 0.421967 5 C pz
20 0.418764 2 C pz 5 0.410512 1 C pz
50 0.409719 4 C pz 80 0.403984 6 C pz
54 -0.347027 4 C pz 39 -0.330052 3 C pz
24 -0.305526 2 C pz 84 -0.299242 6 C pz
Vector 43 Occ=0.000000D+00 E= 5.590401D-01
MO Center= -3.2D-01, -2.0D-02, 8.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.491231 4 C s 81 1.111333 6 C s
21 1.096225 2 C s 23 -0.772135 2 C py
83 0.613800 6 C py 6 -0.554109 1 C s
52 -0.522450 4 C px 82 0.498460 6 C px
7 -0.482204 1 C px 32 -0.469182 3 C s
Vector 44 Occ=0.000000D+00 E= 5.868098D-01
MO Center= -4.0D-01, 1.6D-01, 9.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.795602 6 C px 53 2.479062 4 C py
67 2.486756 5 C px 8 -2.342281 1 C py
22 -2.140433 2 C px 23 -2.017448 2 C py
37 -1.961613 3 C px 38 1.603618 3 C py
68 1.048774 5 C py 83 -0.959152 6 C py
Vector 45 Occ=0.000000D+00 E= 6.157099D-01
MO Center= -6.4D-01, 7.4D-02, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.058988 4 C s 21 1.001827 2 C s
81 1.004586 6 C s 38 0.995557 3 C py
82 0.919570 6 C px 7 -0.638184 1 C px
36 -0.574977 3 C s 68 -0.558084 5 C py
66 -0.536045 5 C s 37 -0.479149 3 C px
Vector 46 Occ=0.000000D+00 E= 6.200295D-01
MO Center= -4.2D-01, -4.5D-02, 1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.652327 3 C pz 35 0.624887 3 C pz
80 -0.590448 6 C pz 84 0.578982 6 C pz
65 -0.410823 5 C pz 69 0.404622 5 C pz
20 0.344942 2 C pz 24 -0.327314 2 C pz
5 -0.223191 1 C pz 9 0.212444 1 C pz
Vector 47 Occ=0.000000D+00 E= 6.256602D-01
MO Center= -5.6D-01, 8.2D-03, 1.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.579490 1 C pz 9 -0.566061 1 C pz
24 -0.529298 2 C pz 20 0.502496 2 C pz
69 0.496597 5 C pz 65 -0.486857 5 C pz
50 -0.459910 4 C pz 54 0.450155 4 C pz
39 0.215124 3 C pz 35 -0.176668 3 C pz
Vector 48 Occ=0.000000D+00 E= 6.330394D-01
MO Center= -1.6D+00, 1.4D-01, 4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.757027 2 C s 81 0.684381 6 C s
106 -0.458615 8 H s 82 -0.442562 6 C px
2 -0.438839 1 C s 78 0.416527 6 C px
18 0.408088 2 C px 17 -0.399000 2 C s
23 -0.376403 2 C py 83 0.364861 6 C py
Vector 49 Occ=0.000000D+00 E= 6.370241D-01
MO Center= 3.0D-01, -1.8D-02, -8.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.615219 1 C s 51 -1.337019 4 C s
7 1.325624 1 C px 21 -1.279846 2 C s
22 -1.242379 2 C px 81 -1.180472 6 C s
83 -1.155728 6 C py 36 0.947796 3 C s
66 0.833222 5 C s 37 -0.793853 3 C px
Vector 50 Occ=0.000000D+00 E= 6.394248D-01
MO Center= -8.0D-01, -4.3D-01, 2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.938834 6 C s 8 -0.762573 1 C py
37 0.640071 3 C px 36 -0.614081 3 C s
21 0.603526 2 C s 7 -0.590252 1 C px
4 0.556440 1 C py 6 -0.554643 1 C s
51 0.548274 4 C s 23 -0.537266 2 C py
Vector 51 Occ=0.000000D+00 E= 6.620943D-01
MO Center= 4.4D-01, 9.2D-02, -1.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.060916 4 C py 8 -1.530773 1 C py
82 1.064621 6 C px 67 0.949671 5 C px
22 -0.769642 2 C px 23 -0.744050 2 C py
37 -0.638408 3 C px 21 0.629832 2 C s
38 0.629414 3 C py 68 0.456127 5 C py
Vector 52 Occ=0.000000D+00 E= 6.871171D-01
MO Center= -5.0D-01, -6.7D-02, 1.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.977471 2 C pz 69 0.932026 5 C pz
84 -0.831877 6 C pz 39 -0.811338 3 C pz
20 -0.595671 2 C pz 65 -0.576499 5 C pz
80 0.520019 6 C pz 35 0.479926 3 C pz
9 -0.170919 1 C pz 5 0.108656 1 C pz
Vector 53 Occ=0.000000D+00 E= 6.975903D-01
MO Center= -6.0D-01, -8.9D-02, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.105841 1 C pz 54 0.995228 4 C pz
84 -0.752004 6 C pz 5 -0.644960 1 C pz
50 -0.576039 4 C pz 24 -0.532625 2 C pz
39 -0.497900 3 C pz 80 0.449756 6 C pz
20 0.315409 2 C pz 69 -0.288856 5 C pz
Vector 54 Occ=0.000000D+00 E= 7.754373D-01
MO Center= 1.9D+00, 1.6D-01, -5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.302703 4 C px 67 -2.176981 5 C px
21 -1.736527 2 C s 81 -1.631532 6 C s
37 -1.557634 3 C px 36 1.432690 3 C s
96 -1.318645 7 O s 82 -1.169386 6 C px
38 -1.158184 3 C py 97 1.061714 7 O px
Vector 55 Occ=0.000000D+00 E= 7.807855D-01
MO Center= -2.4D-01, -3.7D-02, 6.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.437959 4 C pz 69 -1.262593 5 C pz
39 -1.245993 3 C pz 84 1.112953 6 C pz
9 -1.105341 1 C pz 24 1.101167 2 C pz
50 -0.541506 4 C pz 65 0.453626 5 C pz
35 0.440838 3 C pz 5 0.412150 1 C pz
Vector 56 Occ=0.000000D+00 E= 8.611236D-01
MO Center= -3.3D-01, 5.0D-01, 4.3D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.195764 3 C py 23 -1.816591 2 C py
111 -1.799783 10 H s 83 -1.666251 6 C py
109 1.492240 9 H s 67 -1.415695 5 C px
22 1.346060 2 C px 37 1.327459 3 C px
115 -1.295134 12 H s 68 1.265753 5 C py
Vector 57 Occ=0.000000D+00 E= 8.639596D-01
MO Center= -8.9D-01, -1.7D-01, 2.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.796097 1 C px 83 -3.116700 6 C py
81 -2.855915 6 C s 21 -2.785582 2 C s
6 2.592585 1 C s 23 2.495047 2 C py
66 2.457396 5 C s 36 2.037314 3 C s
22 -1.997910 2 C px 68 2.003096 5 C py
Vector 58 Occ=0.000000D+00 E= 8.749307D-01
MO Center= -1.1D+00, 2.8D-01, 2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.877861 1 C px 107 1.668686 8 H s
23 1.357655 2 C py 111 -1.354120 10 H s
67 1.265008 5 C px 52 -1.197426 4 C px
37 1.190695 3 C px 68 -1.094603 5 C py
38 1.047250 3 C py 113 -0.988237 11 H s
Vector 59 Occ=0.000000D+00 E= 8.880874D-01
MO Center= -4.0D-01, -3.7D-01, 1.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.580598 11 H s 67 1.472610 5 C px
83 -1.147231 6 C py 109 1.131949 9 H s
68 -1.074874 5 C py 36 -1.020051 3 C s
115 -0.969722 12 H s 23 -0.903661 2 C py
7 0.744266 1 C px 81 0.729019 6 C s
Vector 60 Occ=0.000000D+00 E= 9.189912D-01
MO Center= 9.4D-01, 2.1D-01, -2.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.871827 4 C s 6 -2.209411 1 C s
37 -2.075000 3 C px 23 -1.633144 2 C py
68 -1.574085 5 C py 21 -1.487084 2 C s
83 1.386057 6 C py 22 -1.292694 2 C px
81 -1.154441 6 C s 38 1.148583 3 C py
Vector 61 Occ=0.000000D+00 E= 9.503043D-01
MO Center= -1.1D+00, -2.4D-01, 3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.304109 6 C s 21 1.292083 2 C s
51 1.181004 4 C s 68 -1.111183 5 C py
107 -1.054546 8 H s 113 -1.044007 11 H s
115 -1.031554 12 H s 109 -0.949366 9 H s
52 -0.910641 4 C px 38 0.887562 3 C py
Vector 62 Occ=0.000000D+00 E= 9.563220D-01
MO Center= 2.7D-01, -5.9D-01, -2.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.276863 6 C px 8 -2.880631 1 C py
67 2.028554 5 C px 53 1.967787 4 C py
6 1.787691 1 C s 68 1.643521 5 C py
51 -1.625397 4 C s 83 -1.588966 6 C py
66 -1.433033 5 C s 22 -1.260960 2 C px
Vector 63 Occ=0.000000D+00 E= 9.778828D-01
MO Center= -9.3D-01, 1.9D-01, 2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.538693 1 C py 81 3.165012 6 C s
21 -2.803834 2 C s 36 -2.804721 3 C s
22 2.571014 2 C px 66 1.661352 5 C s
53 1.632556 4 C py 6 1.522348 1 C s
23 1.464804 2 C py 82 -1.250943 6 C px
Vector 64 Occ=0.000000D+00 E= 9.800929D-01
MO Center= 2.2D+00, 6.1D-02, -6.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.247479 7 O pz 54 -0.922761 4 C pz
95 -0.914362 7 O pz 39 0.301155 3 C pz
69 0.274482 5 C pz 50 0.272553 4 C pz
44 0.105637 3 C dyz 9 0.094302 1 C pz
74 -0.093737 5 C dyz 102 0.064995 7 O dxz
Vector 65 Occ=0.000000D+00 E= 1.012060D+00
MO Center= 2.0D-03, 3.7D-01, -3.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.417322 4 C py 37 -3.899566 3 C px
22 -3.329076 2 C px 67 3.280207 5 C px
38 3.055521 3 C py 68 2.743619 5 C py
82 2.316519 6 C px 8 -2.164429 1 C py
81 2.163277 6 C s 21 -2.008137 2 C s
Vector 66 Occ=0.000000D+00 E= 1.058303D+00
MO Center= 5.7D-01, 4.5D-02, -1.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.961372 1 C s 36 -2.172671 3 C s
51 2.107811 4 C s 81 -1.944047 6 C s
82 1.882296 6 C px 8 -1.447332 1 C py
37 -1.325118 3 C px 66 -1.119620 5 C s
53 1.039634 4 C py 96 -0.998560 7 O s
Vector 67 Occ=0.000000D+00 E= 1.117921D+00
MO Center= -4.8D-01, -1.1D-01, 1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.857054 1 C s 66 -2.833786 5 C s
82 1.552604 6 C px 51 1.430539 4 C s
23 1.387379 2 C py 36 -1.369127 3 C s
52 -1.263411 4 C px 22 1.158410 2 C px
83 -1.150953 6 C py 7 -1.120740 1 C px
Vector 68 Occ=0.000000D+00 E= 1.133478D+00
MO Center= -3.9D-01, 1.7D-01, 9.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.789289 2 C s 66 2.925109 5 C s
81 -2.563942 6 C s 36 -2.239923 3 C s
8 -1.780465 1 C py 51 -1.123096 4 C s
53 1.101181 4 C py 68 1.074666 5 C py
62 -1.042608 5 C s 37 0.907369 3 C px
Vector 69 Occ=0.000000D+00 E= 1.195732D+00
MO Center= -5.6D-01, 3.9D-02, 1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.935532 3 C py 68 -1.935794 5 C py
83 1.733963 6 C py 51 1.699553 4 C s
81 -1.688160 6 C s 21 -1.129799 2 C s
53 -1.047599 4 C py 36 1.010808 3 C s
52 -1.008313 4 C px 23 -0.990145 2 C py
Vector 70 Occ=0.000000D+00 E= 1.224520D+00
MO Center= 3.6D-01, -3.3D-01, -6.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.290173 4 C py 66 4.771109 5 C s
36 -4.174201 3 C s 67 2.788876 5 C px
37 -2.452585 3 C px 23 -1.262917 2 C py
113 -0.855994 11 H s 38 0.766070 3 C py
52 -0.766977 4 C px 77 0.753022 6 C s
Vector 71 Occ=0.000000D+00 E= 1.254508D+00
MO Center= -3.1D-01, -1.7D-02, 8.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.654600 4 C dyz 14 0.538273 1 C dyz
42 0.522372 3 C dxz 87 0.493643 6 C dxz
72 -0.476122 5 C dxz 27 -0.472641 2 C dxz
74 -0.335115 5 C dyz 29 -0.292702 2 C dyz
44 -0.286627 3 C dyz 89 -0.243303 6 C dyz
Vector 72 Occ=0.000000D+00 E= 1.291117D+00
MO Center= 1.6D+00, -1.3D-01, -4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.513548 4 C py 66 2.041898 5 C s
36 -1.760036 3 C s 98 -1.716553 7 O py
37 -1.304519 3 C px 52 -0.997496 4 C px
97 -0.967576 7 O px 7 -0.950947 1 C px
81 -0.882435 6 C s 117 0.634034 13 H s
Vector 73 Occ=0.000000D+00 E= 1.362989D+00
MO Center= 9.0D-01, 3.8D-02, -2.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.927364 4 C dxz 102 -0.713368 7 O dxz
44 0.538295 3 C dyz 74 -0.502935 5 C dyz
89 -0.312863 6 C dyz 12 -0.302743 1 C dxz
29 0.275929 2 C dyz 99 -0.252839 7 O pz
54 0.239794 4 C pz 27 -0.145856 2 C dxz
Vector 74 Occ=0.000000D+00 E= 1.394870D+00
MO Center= -3.7D-01, 2.5D-02, 9.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.216786 4 C s 7 3.387942 1 C px
36 -3.357633 3 C s 52 -2.980610 4 C px
38 2.011989 3 C py 53 1.744473 4 C py
68 -1.669947 5 C py 6 1.658091 1 C s
67 1.353929 5 C px 66 -1.241788 5 C s
Vector 75 Occ=0.000000D+00 E= 1.451302D+00
MO Center= -5.1D-01, -9.2D-03, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.596923 2 C dxz 12 0.588755 1 C dxz
87 0.579191 6 C dxz 42 -0.519426 3 C dxz
29 -0.516796 2 C dyz 72 -0.513736 5 C dxz
89 0.483700 6 C dyz 57 0.412133 4 C dxz
102 -0.404994 7 O dxz 20 -0.105201 2 C pz
Vector 76 Occ=0.000000D+00 E= 1.466178D+00
MO Center= -4.3D-01, -7.5D-02, 1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.675648 3 C s 38 -3.469115 3 C py
66 -3.266933 5 C s 83 3.195454 6 C py
81 3.023916 6 C s 23 2.875101 2 C py
68 -2.810887 5 C py 21 -2.594231 2 C s
67 1.690742 5 C px 22 -1.663150 2 C px
Vector 77 Occ=0.000000D+00 E= 1.476068D+00
MO Center= -2.5D-01, -2.1D-02, 4.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.791255 4 C dyz 14 0.743854 1 C dyz
74 0.579205 5 C dyz 44 0.541590 3 C dyz
29 -0.415579 2 C dyz 89 -0.396739 6 C dyz
104 -0.329237 7 O dyz 27 -0.321431 2 C dxz
87 0.245484 6 C dxz 84 0.111826 6 C pz
Vector 78 Occ=0.000000D+00 E= 1.501043D+00
MO Center= -1.0D+00, -8.5D-02, 2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.958770 1 C dxz 42 0.562155 3 C dxz
72 0.537706 5 C dxz 89 0.494311 6 C dyz
87 -0.476104 6 C dxz 29 -0.464378 2 C dyz
27 -0.426298 2 C dxz 57 0.183130 4 C dxz
5 -0.172719 1 C pz 54 -0.161047 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.521222D+00
MO Center= -6.3D-01, -1.0D-01, 1.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.743227 6 C dyz 29 0.698640 2 C dyz
72 -0.553780 5 C dxz 44 0.531626 3 C dyz
74 0.488674 5 C dyz 27 -0.444756 2 C dxz
42 0.438800 3 C dxz 87 0.425656 6 C dxz
14 -0.342079 1 C dyz 80 -0.135653 6 C pz
Vector 80 Occ=0.000000D+00 E= 1.693482D+00
MO Center= 3.3D-01, 7.7D-02, -9.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 4.350459 7 O s 6 3.253941 1 C s
52 -2.728870 4 C px 51 -2.328852 4 C s
7 2.155923 1 C px 23 1.986924 2 C py
36 1.909341 3 C s 83 -1.657365 6 C py
81 -1.629197 6 C s 21 -1.616600 2 C s
Vector 81 Occ=0.000000D+00 E= 1.740276D+00
MO Center= 2.1D+00, 4.8D-02, -5.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.650449 7 O dyz 44 0.358984 3 C dyz
74 0.283842 5 C dyz 14 0.159513 1 C dyz
42 -0.146430 3 C dxz 72 0.105351 5 C dxz
39 -0.104617 3 C pz 69 0.083820 5 C pz
99 -0.063246 7 O pz 65 -0.052969 5 C pz
Vector 82 Occ=0.000000D+00 E= 1.784931D+00
MO Center= 9.6D-02, 1.8D-01, -4.2D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.996158 3 C s 51 -2.564681 4 C s
6 2.417121 1 C s 21 -2.384077 2 C s
81 -2.347281 6 C s 53 -2.071428 4 C py
23 1.776804 2 C py 7 1.754051 1 C px
38 -1.143758 3 C py 83 -1.012427 6 C py
Vector 83 Occ=0.000000D+00 E= 1.808707D+00
MO Center= -4.2D-02, -1.6D-01, 2.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -4.455826 4 C s 6 4.263190 1 C s
81 -4.191039 6 C s 66 4.133589 5 C s
21 -3.907870 2 C s 7 2.941236 1 C px
83 -2.799570 6 C py 36 2.443564 3 C s
23 2.056314 2 C py 68 1.772660 5 C py
Vector 84 Occ=0.000000D+00 E= 1.866887D+00
MO Center= 3.0D-01, 2.4D-04, -8.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -2.289708 7 O s 52 2.168843 4 C px
36 0.876118 3 C s 51 0.793762 4 C s
97 0.635262 7 O px 67 -0.617677 5 C px
37 -0.521340 3 C px 71 -0.518496 5 C dxy
41 0.487050 3 C dxy 66 0.487708 5 C s
Vector 85 Occ=0.000000D+00 E= 1.916941D+00
MO Center= -2.0D-01, -1.5D-02, 5.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -8.670977 3 C s 21 8.500880 2 C s
81 8.519232 6 C s 66 -7.941779 5 C s
6 -7.382626 1 C s 51 6.582904 4 C s
52 -6.376070 4 C px 7 -5.136023 1 C px
38 4.749978 3 C py 68 -4.007211 5 C py
Vector 86 Occ=0.000000D+00 E= 1.944284D+00
MO Center= 4.6D-01, -2.0D-02, -1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.693823 5 C s 53 3.271121 4 C py
51 -2.236913 4 C s 21 -2.128036 2 C s
6 1.981785 1 C s 37 -1.790883 3 C px
81 -1.750645 6 C s 68 1.626619 5 C py
83 -1.412031 6 C py 7 1.260735 1 C px
Vector 87 Occ=0.000000D+00 E= 1.990001D+00
MO Center= -5.3D-01, -2.7D-02, 1.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.804328 1 C s 51 -4.679199 4 C s
21 -4.437669 2 C s 66 4.252862 5 C s
36 3.843494 3 C s 81 -3.679194 6 C s
52 3.097999 4 C px 38 -2.856037 3 C py
68 2.659399 5 C py 83 -2.600921 6 C py
Vector 88 Occ=0.000000D+00 E= 1.990558D+00
MO Center= 6.3D-01, 4.9D-02, -1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.006114 3 C dyz 102 1.008180 7 O dxz
74 -0.965169 5 C dyz 54 0.715588 4 C pz
12 0.484294 1 C dxz 39 -0.395232 3 C pz
69 -0.374804 5 C pz 99 -0.342282 7 O pz
27 0.282182 2 C dxz 87 0.262947 6 C dxz
Vector 89 Occ=0.000000D+00 E= 1.992508D+00
MO Center= -4.4D-01, -3.9D-02, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.994687 3 C s 81 -3.700172 6 C s
6 3.399689 1 C s 51 -3.342214 4 C s
52 2.469302 4 C px 21 -2.351620 2 C s
38 -2.246764 3 C py 66 2.103447 5 C s
23 1.877129 2 C py 7 1.865276 1 C px
Vector 90 Occ=0.000000D+00 E= 2.094175D+00
MO Center= -4.4D-01, -2.4D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.276588 4 C px 36 2.212716 3 C s
66 2.116658 5 C s 51 -2.013335 4 C s
81 -1.628548 6 C s 21 -1.555365 2 C s
38 -1.283575 3 C py 67 -1.264207 5 C px
96 -1.225941 7 O s 37 -1.122028 3 C px
Vector 91 Occ=0.000000D+00 E= 2.137892D+00
MO Center= -4.8D-01, 4.5D-02, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.078968 6 C s 83 0.873236 6 C py
66 -0.844476 5 C s 52 -0.670323 4 C px
96 0.669359 7 O s 17 0.665699 2 C s
11 -0.653729 1 C dxy 77 -0.619518 6 C s
23 0.612216 2 C py 51 0.565857 4 C s
Vector 92 Occ=0.000000D+00 E= 2.152670D+00
MO Center= -3.5D-01, -1.4D-01, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.189175 4 C px 96 -1.626634 7 O s
51 -1.518316 4 C s 6 1.397091 1 C s
7 1.043884 1 C px 66 1.014319 5 C s
21 -0.715248 2 C s 47 0.666464 4 C s
36 0.641165 3 C s 2 -0.588062 1 C s
Vector 93 Occ=0.000000D+00 E= 2.161025D+00
MO Center= -4.7D-01, -1.9D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.719184 2 C dxz 72 -0.706540 5 C dxz
42 0.682466 3 C dxz 89 -0.651074 6 C dyz
87 -0.628591 6 C dxz 29 -0.616780 2 C dyz
44 0.614831 3 C dyz 74 0.604201 5 C dyz
14 -0.599670 1 C dyz 59 0.535004 4 C dyz
Vector 94 Occ=0.000000D+00 E= 2.262554D+00
MO Center= -9.9D-01, -1.3D-01, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.255924 1 C dxz 89 -1.028277 6 C dyz
29 0.913492 2 C dyz 102 -0.558984 7 O dxz
9 0.485682 1 C pz 84 -0.400326 6 C pz
24 -0.378916 2 C pz 57 -0.371200 4 C dxz
72 -0.360079 5 C dxz 54 -0.266024 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.274401D+00
MO Center= 1.8D-01, -8.2D-02, -4.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.538304 4 C py 66 3.222022 5 C s
36 -2.347282 3 C s 68 1.750184 5 C py
37 -1.386446 3 C px 38 1.287965 3 C py
67 0.899667 5 C px 101 0.902823 7 O dxy
21 -0.845976 2 C s 98 -0.842506 7 O py
Vector 96 Occ=0.000000D+00 E= 2.324073D+00
MO Center= -4.8D-01, -3.7D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.036661 2 C dxz 72 1.035225 5 C dxz
87 1.008279 6 C dxz 42 0.981227 3 C dxz
29 0.413865 2 C dyz 74 0.337883 5 C dyz
12 0.238275 1 C dxz 89 -0.182182 6 C dyz
57 0.164676 4 C dxz 44 -0.148881 3 C dyz
Vector 97 Occ=0.000000D+00 E= 2.325700D+00
MO Center= -3.8D-01, -2.8D-02, 1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.183911 4 C dyz 14 1.165908 1 C dyz
74 0.593003 5 C dyz 29 0.587747 2 C dyz
87 -0.532689 6 C dxz 42 -0.498240 3 C dxz
44 0.470316 3 C dyz 89 0.427577 6 C dyz
104 -0.303578 7 O dyz 27 0.234980 2 C dxz
Vector 98 Occ=0.000000D+00 E= 2.419356D+00
MO Center= 1.5D+00, 2.5D-01, -4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -2.759632 7 O s 52 2.728153 4 C px
36 2.632443 3 C s 66 2.503276 5 C s
51 -2.217576 4 C s 38 -1.565946 3 C py
68 1.242720 5 C py 116 1.101264 13 H s
81 -0.910527 6 C s 92 0.859868 7 O s
Vector 99 Occ=0.000000D+00 E= 2.515259D+00
MO Center= 1.1D+00, 4.3D-02, -3.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.585896 4 C dxz 102 1.249230 7 O dxz
44 -0.612359 3 C dyz 74 0.585302 5 C dyz
89 -0.301736 6 C dyz 99 -0.273507 7 O pz
27 -0.253446 2 C dxz 12 0.232664 1 C dxz
29 0.195900 2 C dyz 72 -0.147064 5 C dxz
Vector 100 Occ=0.000000D+00 E= 2.559480D+00
MO Center= 2.5D-01, 2.2D-02, -6.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.904063 4 C s 36 -1.956647 3 C s
6 1.831692 1 C s 52 -1.826005 4 C px
66 -1.368666 5 C s 38 1.168602 3 C py
68 -0.832306 5 C py 21 -0.784956 2 C s
7 0.770730 1 C px 81 -0.655713 6 C s
Vector 101 Occ=0.000000D+00 E= 2.586969D+00
MO Center= -4.5D-01, 2.4D-02, 1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.445251 3 C s 66 -3.097901 5 C s
21 -2.900511 2 C s 81 2.334938 6 C s
53 -1.602115 4 C py 38 -1.304710 3 C py
23 1.127333 2 C py 68 -1.095567 5 C py
83 0.988571 6 C py 22 -0.931202 2 C px
Vector 102 Occ=0.000000D+00 E= 2.672719D+00
MO Center= 8.2D-02, -1.1D-01, -1.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.060487 1 C s 81 -4.480126 6 C s
21 -3.909398 2 C s 66 2.856812 5 C s
7 2.765288 1 C px 36 2.705783 3 C s
52 2.504143 4 C px 96 -2.389481 7 O s
83 -2.192970 6 C py 23 1.932576 2 C py
Vector 103 Occ=0.000000D+00 E= 2.677020D+00
MO Center= -4.4D-01, -4.2D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.957630 1 C dyz 59 -0.949332 4 C dyz
87 -0.872774 6 C dxz 42 0.845060 3 C dxz
72 -0.819446 5 C dxz 27 0.795949 2 C dxz
29 0.527273 2 C dyz 74 -0.498259 5 C dyz
44 -0.445741 3 C dyz 89 0.422602 6 C dyz
Vector 104 Occ=0.000000D+00 E= 2.744259D+00
MO Center= -4.7D-01, -1.9D-02, 1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.744548 5 C s 36 -1.839829 3 C s
53 1.798805 4 C py 68 1.383480 5 C py
71 1.100282 5 C dxy 81 -1.053582 6 C s
6 1.047234 1 C s 83 -0.891558 6 C py
41 0.841478 3 C dxy 56 -0.834262 4 C dxy
Vector 105 Occ=0.000000D+00 E= 2.748188D+00
MO Center= -3.4D-01, -6.4D-02, 9.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.344387 5 C s 81 -2.857297 6 C s
21 -2.512449 2 C s 36 2.180087 3 C s
37 -1.671636 3 C px 67 -1.641827 5 C px
82 -1.586726 6 C px 52 1.456581 4 C px
22 -1.369281 2 C px 7 1.028241 1 C px
Vector 106 Occ=0.000000D+00 E= 2.767895D+00
MO Center= -3.6D-01, -1.5D-02, 9.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -5.633078 4 C s 36 5.162710 3 C s
6 4.450454 1 C s 21 -4.227533 2 C s
81 -3.875193 6 C s 66 3.823430 5 C s
38 -2.821793 3 C py 52 2.711574 4 C px
23 2.312280 2 C py 7 2.233160 1 C px
Vector 107 Occ=0.000000D+00 E= 2.860109D+00
MO Center= -6.3D-01, -5.2D-02, 1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.705678 1 C py 21 -1.473389 2 C s
11 1.452642 1 C dxy 23 1.237023 2 C py
53 -1.213275 4 C py 36 1.060098 3 C s
86 -1.044724 6 C dxy 26 -1.003044 2 C dxy
82 -0.985360 6 C px 56 -0.901792 4 C dxy
Vector 108 Occ=0.000000D+00 E= 2.969688D+00
MO Center= 9.7D-01, 5.8D-02, -2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.152123 4 C s 81 4.975721 6 C s
21 4.944375 2 C s 36 -4.862295 3 C s
6 -4.778199 1 C s 66 -4.724546 5 C s
7 -2.814972 1 C px 83 2.595543 6 C py
23 -2.263790 2 C py 68 -2.197806 5 C py
Vector 109 Occ=0.000000D+00 E= 3.127985D+00
MO Center= 2.3D-01, -1.2D-02, -6.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.715262 4 C dxy 82 -1.441788 6 C px
67 -1.368868 5 C px 8 1.278032 1 C py
37 1.154818 3 C px 22 1.084446 2 C px
53 -0.964216 4 C py 66 0.952057 5 C s
11 0.833604 1 C dxy 23 0.800604 2 C py
Vector 110 Occ=0.000000D+00 E= 3.445450D+00
MO Center= -3.8D-01, -4.6D-02, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -3.773018 6 C s 6 3.713618 1 C s
21 -3.694557 2 C s 36 3.651821 3 C s
66 3.538325 5 C s 51 -3.459477 4 C s
7 2.084069 1 C px 52 2.038817 4 C px
38 -1.827338 3 C py 83 -1.780570 6 C py
Vector 111 Occ=0.000000D+00 E= 3.967587D+00
MO Center= 2.0D+00, 3.9D-02, -5.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 6.651947 7 O s 52 -3.292254 4 C px
66 -1.980655 5 C s 36 -1.848311 3 C s
105 -1.768383 7 O dzz 103 -1.732668 7 O dyy
21 1.663120 2 C s 100 -1.649224 7 O dxx
81 1.414294 6 C s 47 -1.320280 4 C s
Vector 112 Occ=0.000000D+00 E= 4.129389D+00
MO Center= -9.3D-01, 1.4D-01, 2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.644757 1 C s 17 1.644455 2 C s
77 1.362738 6 C s 32 1.250764 3 C s
10 -0.946284 1 C dxx 15 -0.944474 1 C dzz
30 -0.943173 2 C dzz 62 0.922688 5 C s
28 -0.915991 2 C dyy 25 -0.910196 2 C dxx
Vector 113 Occ=0.000000D+00 E= 4.154417D+00
MO Center= -4.5D-01, -1.5D-01, 1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -1.664032 6 C s 32 1.527970 3 C s
62 -1.468179 5 C s 17 1.277514 2 C s
88 1.048262 6 C dyy 90 1.045070 6 C dzz
43 -0.974074 3 C dyy 85 0.969808 6 C dxx
45 -0.964213 3 C dzz 73 0.946123 5 C dyy
Vector 114 Occ=0.000000D+00 E= 4.219381D+00
MO Center= -1.4D-01, -3.4D-02, 4.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.465254 7 O s 52 -2.085627 4 C px
2 -1.596726 1 C s 62 1.476562 5 C s
6 -1.403445 1 C s 32 1.328255 3 C s
15 1.079835 1 C dzz 13 1.064993 1 C dyy
10 1.056851 1 C dxx 70 -0.951635 5 C dxx
Vector 115 Occ=0.000000D+00 E= 4.365238D+00
MO Center= -4.6D-01, -4.4D-02, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.711575 2 C s 36 -1.697737 3 C s
66 1.668363 5 C s 17 1.480094 2 C s
62 1.483916 5 C s 81 -1.452978 6 C s
77 -1.366812 6 C s 32 -1.332717 3 C s
25 -1.204908 2 C dxx 70 -1.208365 5 C dxx
Vector 116 Occ=0.000000D+00 E= 4.444979D+00
MO Center= -4.4D-01, -6.7D-02, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.829639 7 O s 52 -2.111213 4 C px
6 1.986983 1 C s 47 1.625497 4 C s
2 1.509823 1 C s 55 -1.406685 4 C dxx
13 -1.339189 1 C dyy 58 -1.246586 4 C dyy
81 -1.209089 6 C s 77 -1.105062 6 C s
Vector 117 Occ=0.000000D+00 E= 4.764368D+00
MO Center= -5.1D-02, -1.1D-02, 1.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.295942 3 C s 66 4.207329 5 C s
51 -3.822151 4 C s 21 -3.801082 2 C s
81 -3.787928 6 C s 6 3.496625 1 C s
52 3.108778 4 C px 96 -2.267984 7 O s
38 -1.865917 3 C py 68 1.692521 5 C py
center of mass
--------------
x = 0.04333186 y = -0.01541912 z = -0.00107386
moments of inertia (a.u.)
------------------
319.474597339606 -19.512613174795 18.733609510505
-19.512613174795 684.903841113736 3.357529928309
18.733609510505 3.357529928309 1003.302746121055
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000
1 1 0 0 -0.001604 -0.041489 -0.041489 0.081373
1 0 1 0 0.540658 0.309198 0.309198 -0.077738
1 0 0 1 -0.005018 -0.000608 -0.000608 -0.003802
2 2 0 0 -27.324322 -204.593379 -204.593379 381.862435
2 1 1 0 3.199899 -5.364713 -5.364713 13.929324
2 1 0 1 -0.176137 5.152869 5.152869 -10.481875
2 0 2 0 -25.377771 -109.575405 -109.575405 193.773040
2 0 1 1 -0.152420 0.972105 0.972105 -2.096629
2 0 0 2 -32.716310 -16.509618 -16.509618 0.302927
Saving state for dft with suffix hess
/Users/bylaska/Projects/Work/RUNARROWS/dft-pbe0-C6H6O1-74109.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 137.8 date: Sat Jun 10 17:11:22 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 137.9
Time prior to 1st pass: 137.9
Resetting Diis
Total DFT energy = -307.107866777468
One electron energy = -953.642586853959
Coulomb energy = 417.907225325642
Exchange-Corr. energy = -43.017713442031
Nuclear repulsion energy = 271.645208192880
Numeric. integr. density = 50.000009717839
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.481299 -0.205994 0.096514 0.007620 0.000046 -0.000180
2 C -2.292056 2.132943 0.043222 0.000000 0.000000 0.000000
3 C 0.332941 2.288507 -0.029388 0.000000 0.000000 0.000000
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 160.2 date: Sat Jun 10 17:11:44 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 160.3
Time prior to 1st pass: 160.3
Resetting Diis
Total DFT energy = -307.107866949457
One electron energy = -953.272836826307
Coulomb energy = 417.719639805192
Exchange-Corr. energy = -43.015253261891
Nuclear repulsion energy = 271.460583333549
Numeric. integr. density = 50.000009368958
Total iterative time = 16.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.501299 -0.205994 0.096514 -0.007668 -0.000091 0.000169
2 C -2.292056 2.132943 0.043222 0.000000 0.000000 0.000000
3 C 0.332941 2.288507 -0.029388 0.000000 0.000000 0.000000
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 183.4 date: Sat Jun 10 17:12:07 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 183.5
Time prior to 1st pass: 183.5
Resetting Diis
Total DFT energy = -307.107870417876
One electron energy = -953.468838305971
Coulomb energy = 417.819189041623
Exchange-Corr. energy = -43.016599853334
Nuclear repulsion energy = 271.558378699807
Numeric. integr. density = 50.000009061975
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.195994 0.096514 0.000161 0.006928 -0.000061
2 C -2.292056 2.132943 0.043222 0.000000 0.000000 0.000000
3 C 0.332941 2.288507 -0.029388 0.000000 0.000000 0.000000
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 205.8 date: Sat Jun 10 17:12:30 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 205.9
Time prior to 1st pass: 205.9
Resetting Diis
Total DFT energy = -307.107870475648
One electron energy = -953.447149237554
Coulomb energy = 417.808055724196
Exchange-Corr. energy = -43.016390430314
Nuclear repulsion energy = 271.547613468024
Numeric. integr. density = 50.000010030827
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.215994 0.096514 0.000021 -0.006932 0.000043
2 C -2.292056 2.132943 0.043222 0.000000 0.000000 0.000000
3 C 0.332941 2.288507 -0.029388 0.000000 0.000000 0.000000
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 228.3 date: Sat Jun 10 17:12:52 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 228.4
Time prior to 1st pass: 228.4
Resetting Diis
Total DFT energy = -307.107898946621
One electron energy = -953.452050396660
Coulomb energy = 417.810638269236
Exchange-Corr. energy = -43.016432481641
Nuclear repulsion energy = 271.549945662444
Numeric. integr. density = 50.000009540999
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.106514 -0.000147 -0.000073 0.001236
2 C -2.292056 2.132943 0.043222 0.000000 0.000000 0.000000
3 C 0.332941 2.288507 -0.029388 0.000000 0.000000 0.000000
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 244.6 date: Sat Jun 10 17:13:08 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 244.7
Time prior to 1st pass: 244.7
Resetting Diis
Total DFT energy = -307.107898803613
One electron energy = -953.462060961053
Coulomb energy = 417.815597860783
Exchange-Corr. energy = -43.016486759190
Nuclear repulsion energy = 271.555051055847
Numeric. integr. density = 50.000009547493
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.086514 0.000214 0.000047 -0.001251
2 C -2.292056 2.132943 0.043222 0.000000 0.000000 0.000000
3 C 0.332941 2.288507 -0.029388 0.000000 0.000000 0.000000
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 261.0 date: Sat Jun 10 17:13:25 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 261.1
Time prior to 1st pass: 261.1
Resetting Diis
Total DFT energy = -307.107868796011
One electron energy = -953.568173899803
Coulomb energy = 417.868968631578
Exchange-Corr. energy = -43.017115941427
Nuclear repulsion energy = 271.608452413641
Numeric. integr. density = 50.000009928445
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.001731 -0.000624 0.000030
2 C -2.282056 2.132943 0.043222 0.007262 -0.000228 -0.000156
3 C 0.332941 2.288507 -0.029388 0.000000 0.000000 0.000000
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 284.7 date: Sat Jun 10 17:13:48 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 284.7
Time prior to 1st pass: 284.7
Resetting Diis
Total DFT energy = -307.107869784115
One electron energy = -953.347691883418
Coulomb energy = 417.758179849896
Exchange-Corr. energy = -43.015866227730
Nuclear repulsion energy = 271.497508477137
Numeric. integr. density = 50.000009161999
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.001794 0.000618 -0.000045
2 C -2.302056 2.132943 0.043222 -0.007062 0.000236 0.000157
3 C 0.332941 2.288507 -0.029388 0.000000 0.000000 0.000000
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 308.2 date: Sat Jun 10 17:14:12 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 308.3
Time prior to 1st pass: 308.3
Resetting Diis
Total DFT energy = -307.107867923034
One electron energy = -953.311516551471
Coulomb energy = 417.739379960694
Exchange-Corr. energy = -43.015491373571
Nuclear repulsion energy = 271.479760041313
Numeric. integr. density = 50.000009270864
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.001230 -0.003095 0.000049
2 C -2.292056 2.142943 0.043222 -0.000254 0.007415 -0.000044
3 C 0.332941 2.288507 -0.029388 0.000000 0.000000 0.000000
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 331.9 date: Sat Jun 10 17:14:36 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 332.0
Time prior to 1st pass: 332.0
Resetting Diis
Total DFT energy = -307.107867925142
One electron energy = -953.604020480826
Coulomb energy = 417.887564908992
Exchange-Corr. energy = -43.017481362171
Nuclear repulsion energy = 271.626069008864
Numeric. integr. density = 50.000009837194
Total iterative time = 15.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.001344 0.003151 -0.000066
2 C -2.292056 2.122943 0.043222 0.000210 -0.007448 0.000052
3 C 0.332941 2.288507 -0.029388 0.000000 0.000000 0.000000
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 355.6 date: Sat Jun 10 17:14:59 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 355.6
Time prior to 1st pass: 355.6
Resetting Diis
Total DFT energy = -307.107898427333
One electron energy = -953.455399665259
Coulomb energy = 417.812311961494
Exchange-Corr. energy = -43.016449186955
Nuclear repulsion energy = 271.551638463387
Numeric. integr. density = 50.000009542824
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000078 0.000020 -0.000608
2 C -2.292056 2.132943 0.053222 -0.000142 -0.000068 0.001331
3 C 0.332941 2.288507 -0.029388 0.000000 0.000000 0.000000
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 373.2 date: Sat Jun 10 17:15:17 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 373.3
Time prior to 1st pass: 373.3
Resetting Diis
Total DFT energy = -307.107898475477
One electron energy = -953.458711881005
Coulomb energy = 417.813930917365
Exchange-Corr. energy = -43.016469524640
Nuclear repulsion energy = 271.553352012804
Numeric. integr. density = 50.000009560111
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000021 -0.000056 0.000594
2 C -2.292056 2.132943 0.033222 0.000213 0.000054 -0.001326
3 C 0.332941 2.288507 -0.029388 0.000000 0.000000 0.000000
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 390.9 date: Sat Jun 10 17:15:35 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 391.0
Time prior to 1st pass: 391.0
Resetting Diis
Total DFT energy = -307.107869380551
One electron energy = -953.422426011496
Coulomb energy = 417.796025669998
Exchange-Corr. energy = -43.016111373918
Nuclear repulsion energy = 271.534642334865
Numeric. integr. density = 50.000010338255
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000198 -0.000797 0.000008
2 C -2.292056 2.132943 0.043222 -0.003533 0.000188 0.000082
3 C 0.342941 2.288507 -0.029388 0.007181 0.000240 -0.000161
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 415.4 date: Sat Jun 10 17:15:59 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 415.5
Time prior to 1st pass: 415.5
Resetting Diis
Total DFT energy = -307.107868050911
One electron energy = -953.493590284625
Coulomb energy = 417.831211734667
Exchange-Corr. energy = -43.016874851001
Nuclear repulsion energy = 271.571385350047
Numeric. integr. density = 50.000008856251
Total iterative time = 15.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000260 0.000775 -0.000022
2 C -2.292056 2.132943 0.043222 0.003735 -0.000189 -0.000082
3 C 0.322941 2.288507 -0.029388 -0.007378 -0.000272 0.000176
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 440.1 date: Sat Jun 10 17:16:24 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 440.1
Time prior to 1st pass: 440.1
Resetting Diis
Total DFT energy = -307.107868696295
One electron energy = -953.289012637993
Coulomb energy = 417.728650490458
Exchange-Corr. energy = -43.015494458525
Nuclear repulsion energy = 271.467987909766
Numeric. integr. density = 50.000009048353
Total iterative time = 15.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000261 0.000256 -0.000001
2 C -2.292056 2.132943 0.043222 -0.000432 -0.001270 0.000021
3 C 0.332941 2.298507 -0.029388 0.000274 0.007293 -0.000058
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 464.6 date: Sat Jun 10 17:16:48 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 464.7
Time prior to 1st pass: 464.7
Resetting Diis
Total DFT energy = -307.107868619786
One electron energy = -953.626467976945
Coulomb energy = 417.898270740264
Exchange-Corr. energy = -43.017476872189
Nuclear repulsion energy = 271.637805489085
Numeric. integr. density = 50.000010050260
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000322 -0.000284 -0.000013
2 C -2.292056 2.132943 0.043222 0.000494 0.001259 -0.000017
3 C 0.332941 2.278507 -0.029388 -0.000235 -0.007289 0.000066
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 489.1 date: Sat Jun 10 17:17:13 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 489.2
Time prior to 1st pass: 489.2
Resetting Diis
Total DFT energy = -307.107899168525
One electron energy = -953.459449425863
Coulomb energy = 417.814288096392
Exchange-Corr. energy = -43.016469119014
Nuclear repulsion energy = 271.553731279959
Numeric. integr. density = 50.000009530902
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000049 0.000016 0.000065
2 C -2.292056 2.132943 0.043222 0.000113 -0.000011 -0.000546
3 C 0.332941 2.288507 -0.019388 -0.000223 -0.000060 0.001180
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 507.6 date: Sat Jun 10 17:17:31 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 507.7
Time prior to 1st pass: 507.7
Resetting Diis
Total DFT energy = -307.107899288573
One electron energy = -953.454595833097
Coulomb energy = 417.811916382415
Exchange-Corr. energy = -43.016447890437
Nuclear repulsion energy = 271.551228052545
Numeric. integr. density = 50.000009558546
Total iterative time = 9.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000015 -0.000044 -0.000079
2 C -2.292056 2.132943 0.043222 -0.000059 -0.000002 0.000552
3 C 0.332941 2.288507 -0.039388 0.000141 0.000056 -0.001168
4 C 1.777179 0.082199 -0.048936 0.000000 0.000000 0.000000
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 526.2 date: Sat Jun 10 17:17:50 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 526.3
Time prior to 1st pass: 526.3
Resetting Diis
Total DFT energy = -307.107868491414
One electron energy = -953.409754405956
Coulomb energy = 417.786609080175
Exchange-Corr. energy = -43.016115555128
Nuclear repulsion energy = 271.531392389495
Numeric. integr. density = 50.000009368493
Total iterative time = 15.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000075 0.000019 -0.000010
2 C -2.292056 2.132943 0.043222 -0.000291 0.000258 0.000009
3 C 0.332941 2.288507 -0.029388 -0.001823 0.001259 0.000026
4 C 1.787179 0.082199 -0.048936 0.007360 0.000078 -0.000155
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 551.8 date: Sat Jun 10 17:18:15 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 551.8
Time prior to 1st pass: 551.8
Resetting Diis
Total DFT energy = -307.107868510386
One electron energy = -953.506533813922
Coulomb energy = 417.840718271173
Exchange-Corr. energy = -43.016873113391
Nuclear repulsion energy = 271.574820145754
Numeric. integr. density = 50.000009701725
Total iterative time = 15.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000013 -0.000046 -0.000004
2 C -2.292056 2.132943 0.043222 0.000367 -0.000266 -0.000005
3 C 0.332941 2.288507 -0.029388 0.001753 -0.001297 -0.000014
4 C 1.767179 0.082199 -0.048936 -0.007281 -0.000111 0.000158
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 576.8 date: Sat Jun 10 17:18:41 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 576.9
Time prior to 1st pass: 576.9
Resetting Diis
Total DFT energy = -307.107868336607
One electron energy = -953.451797682526
Coulomb energy = 417.809935242835
Exchange-Corr. energy = -43.016383929382
Nuclear repulsion energy = 271.550378032466
Numeric. integr. density = 50.000009972183
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000063 -0.000791 -0.000002
2 C -2.292056 2.132943 0.043222 0.000845 0.000470 -0.000024
3 C 0.332941 2.288507 -0.029388 0.000454 -0.002929 0.000013
4 C 1.777179 0.092199 -0.048936 0.000021 0.007402 -0.000050
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 601.9 date: Sat Jun 10 17:19:06 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 602.0
Time prior to 1st pass: 602.0
Resetting Diis
Total DFT energy = -307.107867640325
One electron energy = -953.463786789487
Coulomb energy = 417.817114406154
Exchange-Corr. energy = -43.016603773942
Nuclear repulsion energy = 271.555408516951
Numeric. integr. density = 50.000009101857
Total iterative time = 15.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000005 0.000765 -0.000013
2 C -2.292056 2.132943 0.043222 -0.000771 -0.000479 0.000028
3 C 0.332941 2.288507 -0.029388 -0.000480 0.002854 -0.000002
4 C 1.777179 0.072199 -0.048936 -0.000171 -0.007470 0.000060
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 627.0 date: Sat Jun 10 17:19:31 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 627.1
Time prior to 1st pass: 627.1
Resetting Diis
Total DFT energy = -307.107897104029
One electron energy = -953.458171017138
Coulomb energy = 417.813770604867
Exchange-Corr. energy = -43.016496166435
Nuclear repulsion energy = 271.552999474677
Numeric. integr. density = 50.000009544053
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000023 -0.000009 -0.000059
2 C -2.292056 2.132943 0.043222 0.000047 -0.000011 0.000005
3 C 0.332941 2.288507 -0.029388 -0.000003 -0.000024 -0.000633
4 C 1.777179 0.082199 -0.038936 -0.000206 -0.000091 0.001596
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 646.0 date: Sat Jun 10 17:19:50 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 646.1
Time prior to 1st pass: 646.1
Resetting Diis
Total DFT energy = -307.107897168924
One electron energy = -953.455568012769
Coulomb energy = 417.812317983818
Exchange-Corr. energy = -43.016429002710
Nuclear repulsion energy = 271.551781862737
Numeric. integr. density = 50.000009537262
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000040 -0.000017 0.000045
2 C -2.292056 2.132943 0.043222 0.000020 -0.000004 -0.000000
3 C 0.332941 2.288507 -0.029388 -0.000080 0.000029 0.000645
4 C 1.777179 0.082199 -0.058936 0.000170 0.000043 -0.001590
5 C 0.587693 -2.271762 0.004143 0.000000 0.000000 0.000000
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 665.1 date: Sat Jun 10 17:20:09 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 665.2
Time prior to 1st pass: 665.2
Resetting Diis
Total DFT energy = -307.107867199028
One electron energy = -953.404026502333
Coulomb energy = 417.786720138379
Exchange-Corr. energy = -43.015985834702
Nuclear repulsion energy = 271.525424999627
Numeric. integr. density = 50.000009195574
Total iterative time = 15.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000305 0.000694 -0.000002
2 C -2.292056 2.132943 0.043222 -0.000420 -0.000320 0.000016
3 C 0.332941 2.288507 -0.029388 0.000552 -0.000153 -0.000007
4 C 1.777179 0.082199 -0.048936 -0.001553 -0.000390 0.000030
5 C 0.597693 -2.271762 0.004143 0.007505 -0.000290 -0.000165
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 690.5 date: Sat Jun 10 17:20:34 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 690.6
Time prior to 1st pass: 690.6
Resetting Diis
Total DFT energy = -307.107867815225
One electron energy = -953.511915168279
Coulomb energy = 417.840471692849
Exchange-Corr. energy = -43.016998653764
Nuclear repulsion energy = 271.580574313968
Numeric. integr. density = 50.000009868274
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000368 -0.000724 -0.000012
2 C -2.292056 2.132943 0.043222 0.000494 0.000314 -0.000012
3 C 0.332941 2.288507 -0.029388 -0.000633 0.000150 0.000018
4 C 1.777179 0.082199 -0.048936 0.001511 0.000320 -0.000023
5 C 0.577693 -2.271762 0.004143 -0.007540 0.000339 0.000172
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 715.9 date: Sat Jun 10 17:21:00 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 716.0
Time prior to 1st pass: 716.0
Resetting Diis
Total DFT energy = -307.107868245489
One electron energy = -953.623063632847
Coulomb energy = 417.896870959036
Exchange-Corr. energy = -43.017476454500
Nuclear repulsion energy = 271.635800882822
Numeric. integr. density = 50.000009551680
Total iterative time = 15.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000263 0.000387 -0.000016
2 C -2.292056 2.132943 0.043222 -0.000247 -0.000226 0.000011
3 C 0.332941 2.288507 -0.029388 0.000239 -0.000482 0.000003
4 C 1.777179 0.082199 -0.048936 -0.001156 -0.003159 0.000056
5 C 0.587693 -2.261762 0.004143 -0.000211 0.007349 -0.000045
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 741.3 date: Sat Jun 10 17:21:25 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 741.4
Time prior to 1st pass: 741.4
Resetting Diis
Total DFT energy = -307.107868985408
One electron energy = -953.292493604377
Coulomb energy = 417.730097658294
Exchange-Corr. energy = -43.015496075881
Nuclear repulsion energy = 271.470023036556
Numeric. integr. density = 50.000009558862
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000203 -0.000412 0.000002
2 C -2.292056 2.132943 0.043222 0.000318 0.000217 -0.000007
3 C 0.332941 2.288507 -0.029388 -0.000316 0.000472 0.000008
4 C 1.777179 0.082199 -0.048936 0.001060 0.003024 -0.000047
5 C 0.587693 -2.281762 0.004143 0.000419 -0.007252 0.000045
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 766.7 date: Sat Jun 10 17:21:50 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 766.8
Time prior to 1st pass: 766.8
Resetting Diis
Total DFT energy = -307.107898931731
One electron energy = -953.457066845291
Coulomb energy = 417.813132303240
Exchange-Corr. energy = -43.016456050846
Nuclear repulsion energy = 271.552491661165
Numeric. integr. density = 50.000009562093
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000051 -0.000044 0.000062
2 C -2.292056 2.132943 0.043222 0.000038 -0.000003 -0.000040
3 C 0.332941 2.288507 -0.029388 -0.000063 0.000019 0.000085
4 C 1.777179 0.082199 -0.048936 0.000018 0.000015 -0.000671
5 C 0.587693 -2.271762 0.014143 -0.000145 -0.000027 0.001232
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 786.0 date: Sat Jun 10 17:22:10 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 786.1
Time prior to 1st pass: 786.1
Resetting Diis
Total DFT energy = -307.107898962762
One electron energy = -953.456972900466
Coulomb energy = 417.813068981352
Exchange-Corr. energy = -43.016460566537
Nuclear repulsion energy = 271.552465522888
Numeric. integr. density = 50.000009548457
Total iterative time = 9.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000013 0.000021 -0.000077
2 C -2.292056 2.132943 0.043222 0.000029 -0.000010 0.000045
3 C 0.332941 2.288507 -0.029388 -0.000021 -0.000022 -0.000074
4 C 1.777179 0.082199 -0.048936 -0.000047 -0.000051 0.000677
5 C 0.587693 -2.271762 -0.005857 0.000230 0.000089 -0.001228
6 C -2.032936 -2.400377 0.076363 0.000000 0.000000 0.000000
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 806.3 date: Sat Jun 10 17:22:30 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 806.4
Time prior to 1st pass: 806.4
Resetting Diis
Total DFT energy = -307.107869095783
One electron energy = -953.551687264784
Coulomb energy = 417.860576226557
Exchange-Corr. energy = -43.017021634405
Nuclear repulsion energy = 271.600263576849
Numeric. integr. density = 50.000008944467
Total iterative time = 15.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.001937 0.000689 0.000024
2 C -2.292056 2.132943 0.043222 0.000666 0.000324 -0.000016
3 C 0.332941 2.288507 -0.029388 -0.000564 0.000233 0.000017
4 C 1.777179 0.082199 -0.048936 -0.000238 -0.000885 0.000017
5 C 0.587693 -2.271762 0.004143 -0.003749 0.000237 0.000088
6 C -2.022936 -2.400377 0.076363 0.007218 0.000249 -0.000162
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 832.2 date: Sat Jun 10 17:22:56 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 832.3
Time prior to 1st pass: 832.3
Resetting Diis
Total DFT energy = -307.107869304626
One electron energy = -953.364240438676
Coulomb energy = 417.766610764871
Exchange-Corr. energy = -43.015963090132
Nuclear repulsion energy = 271.505723459311
Numeric. integr. density = 50.000010246678
Total iterative time = 15.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.002007 -0.000745 -0.000038
2 C -2.292056 2.132943 0.043222 -0.000592 -0.000331 0.000020
3 C 0.332941 2.288507 -0.029388 0.000484 -0.000237 -0.000005
4 C 1.777179 0.082199 -0.048936 0.000196 0.000831 -0.000010
5 C 0.587693 -2.271762 0.004143 0.003704 -0.000179 -0.000080
6 C -2.042936 -2.400377 0.076363 -0.007136 -0.000207 0.000159
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 857.7 date: Sat Jun 10 17:23:21 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 857.8
Time prior to 1st pass: 857.8
Resetting Diis
Total DFT energy = -307.107867750228
One electron energy = -953.614850220580
Coulomb energy = 417.892901262140
Exchange-Corr. energy = -43.017503449225
Nuclear repulsion energy = 271.631584657437
Numeric. integr. density = 50.000009946850
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.001439 -0.002891 -0.000025
2 C -2.292056 2.132943 0.043222 -0.000152 -0.000599 0.000013
3 C 0.332941 2.288507 -0.029388 0.000252 -0.000162 -0.000001
4 C 1.777179 0.082199 -0.048936 -0.000349 0.000342 0.000009
5 C 0.587693 -2.271762 0.004143 -0.000391 -0.001264 0.000020
6 C -2.032936 -2.390377 0.076363 0.000145 0.007438 -0.000058
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 883.1 date: Sat Jun 10 17:23:47 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 883.2
Time prior to 1st pass: 883.2
Resetting Diis
Total DFT energy = -307.107868067293
One electron energy = -953.300622675022
Coulomb energy = 417.734002513401
Exchange-Corr. energy = -43.015466478214
Nuclear repulsion energy = 271.474218572542
Numeric. integr. density = 50.000009144844
Total iterative time = 15.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.001323 0.002801 0.000010
2 C -2.292056 2.132943 0.043222 0.000224 0.000587 -0.000009
3 C 0.332941 2.288507 -0.029388 -0.000330 0.000155 0.000013
4 C 1.777179 0.082199 -0.048936 0.000307 -0.000390 -0.000002
5 C 0.587693 -2.271762 0.004143 0.000491 0.001331 -0.000017
6 C -2.032936 -2.410377 0.076363 -0.000309 -0.007433 0.000062
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 908.9 date: Sat Jun 10 17:24:13 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 909.0
Time prior to 1st pass: 909.0
Resetting Diis
Total DFT energy = -307.107898335177
One electron energy = -953.453209913386
Coulomb energy = 417.811233579311
Exchange-Corr. energy = -43.016438046224
Nuclear repulsion energy = 271.550516045122
Numeric. integr. density = 50.000009560603
Total iterative time = 9.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000057 -0.000006 -0.000610
2 C -2.292056 2.132943 0.043222 0.000020 -0.000015 0.000073
3 C 0.332941 2.288507 -0.029388 -0.000036 -0.000005 -0.000044
4 C 1.777179 0.082199 -0.048936 -0.000001 0.000009 0.000009
5 C 0.587693 -2.271762 0.004143 0.000140 0.000024 -0.000557
6 C -2.032936 -2.400377 0.086363 -0.000203 -0.000042 0.001352
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 928.4 date: Sat Jun 10 17:24:32 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 928.4
Time prior to 1st pass: 928.4
Resetting Diis
Total DFT energy = -307.107898343876
One electron energy = -953.460900819313
Coulomb energy = 417.815009250988
Exchange-Corr. energy = -43.016480880574
Nuclear repulsion energy = 271.554474105024
Numeric. integr. density = 50.000009537672
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000001 -0.000010 0.000595
2 C -2.292056 2.132943 0.043222 0.000050 0.000002 -0.000068
3 C 0.332941 2.288507 -0.029388 -0.000047 0.000004 0.000056
4 C 1.777179 0.082199 -0.048936 -0.000033 -0.000056 -0.000003
5 C 0.587693 -2.271762 0.004143 -0.000042 0.000035 0.000559
6 C -2.032936 -2.400377 0.066363 0.000151 0.000068 -0.001350
7 O 4.344706 0.108119 -0.118756 0.000000 0.000000 0.000000
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 947.7 date: Sat Jun 10 17:24:51 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 947.8
Time prior to 1st pass: 947.8
Resetting Diis
Total DFT energy = -307.107880206469
One electron energy = -953.179599174988
Coulomb energy = 417.672096066936
Exchange-Corr. energy = -43.014270183325
Nuclear repulsion energy = 271.413893084908
Numeric. integr. density = 50.000009195010
Total iterative time = 12.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000030 -0.000017 -0.000006
2 C -2.292056 2.132943 0.043222 0.000063 0.000023 0.000003
3 C 0.332941 2.288507 -0.029388 -0.000497 0.000028 0.000020
4 C 1.777179 0.082199 -0.048936 -0.003315 0.000270 0.000078
5 C 0.587693 -2.271762 0.004143 -0.000344 -0.000121 0.000015
6 C -2.032936 -2.400377 0.076363 0.000029 0.000014 0.000000
7 O 4.354706 0.108119 -0.118756 0.004924 0.001301 -0.000133
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 970.1 date: Sat Jun 10 17:25:14 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 970.2
Time prior to 1st pass: 970.2
Resetting Diis
Total DFT energy = -307.107880229319
One electron energy = -953.736904555723
Coulomb energy = 417.955358652933
Exchange-Corr. energy = -43.018709122132
Nuclear repulsion energy = 271.692374795603
Numeric. integr. density = 50.000009918570
Total iterative time = 12.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000090 -0.000010 -0.000009
2 C -2.292056 2.132943 0.043222 0.000010 -0.000029 0.000001
3 C 0.332941 2.288507 -0.029388 0.000423 -0.000035 -0.000009
4 C 1.777179 0.082199 -0.048936 0.003405 -0.000319 -0.000075
5 C 0.587693 -2.271762 0.004143 0.000438 0.000189 -0.000012
6 C -2.032936 -2.400377 0.076363 -0.000076 0.000004 0.000001
7 O 4.334706 0.108119 -0.118756 -0.005031 -0.001360 0.000146
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 992.5 date: Sat Jun 10 17:25:36 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 992.6
Time prior to 1st pass: 992.6
Resetting Diis
Total DFT energy = -307.107876122858
One electron energy = -953.489959942541
Coulomb energy = 417.829773973803
Exchange-Corr. energy = -43.018824079547
Nuclear repulsion energy = 271.571133925426
Numeric. integr. density = 50.000009996820
Total iterative time = 15.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000025 0.000053 -0.000008
2 C -2.292056 2.132943 0.043222 -0.000021 -0.000094 0.000005
3 C 0.332941 2.288507 -0.029388 0.000388 0.000042 -0.000005
4 C 1.777179 0.082199 -0.048936 -0.000293 -0.001133 0.000017
5 C 0.587693 -2.271762 0.004143 -0.000497 0.000047 0.000017
6 C -2.032936 -2.400377 0.076363 0.000051 -0.000087 -0.000000
7 O 4.344706 0.118119 -0.118756 0.001389 0.005893 -0.000085
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 1018.0 date: Sat Jun 10 17:26:02 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1018.1
Time prior to 1st pass: 1018.1
Resetting Diis
Total DFT energy = -307.107875652725
One electron energy = -953.424975976316
Coulomb energy = 417.796882231461
Exchange-Corr. energy = -43.014141340540
Nuclear repulsion energy = 271.534359432671
Numeric. integr. density = 50.000009086292
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000035 -0.000080 -0.000007
2 C -2.292056 2.132943 0.043222 0.000094 0.000087 -0.000001
3 C 0.332941 2.288507 -0.029388 -0.000466 -0.000047 0.000017
4 C 1.777179 0.082199 -0.048936 0.000243 0.001080 -0.000010
5 C 0.587693 -2.271762 0.004143 0.000585 0.000017 -0.000014
6 C -2.032936 -2.400377 0.076363 -0.000098 0.000106 0.000001
7 O 4.344706 0.098119 -0.118756 -0.001267 -0.005789 0.000089
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 1043.4 date: Sat Jun 10 17:26:27 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1043.5
Time prior to 1st pass: 1043.5
Resetting Diis
Total DFT energy = -307.107903610098
One electron energy = -953.464442328633
Coulomb energy = 417.816948599288
Exchange-Corr. energy = -43.016522042138
Nuclear repulsion energy = 271.556112161385
Numeric. integr. density = 50.000009560815
Total iterative time = 9.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000037 -0.000012 -0.000019
2 C -2.292056 2.132943 0.043222 0.000035 -0.000011 0.000079
3 C 0.332941 2.288507 -0.029388 -0.000030 -0.000003 0.000097
4 C 1.777179 0.082199 -0.048936 0.000046 -0.000022 -0.000433
5 C 0.587693 -2.271762 0.004143 0.000060 0.000035 0.000069
6 C -2.032936 -2.400377 0.076363 -0.000031 0.000018 0.000048
7 O 4.344706 0.108119 -0.108756 -0.000104 -0.000132 0.000292
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 1063.0 date: Sat Jun 10 17:26:47 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1063.1
Time prior to 1st pass: 1063.1
Resetting Diis
Total DFT energy = -307.107903687315
One electron energy = -953.449868274616
Coulomb energy = 417.809485839088
Exchange-Corr. energy = -43.016428279673
Nuclear repulsion energy = 271.548907027887
Numeric. integr. density = 50.000009541310
Total iterative time = 9.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000029 -0.000012 0.000005
2 C -2.292056 2.132943 0.043222 0.000035 -0.000005 -0.000074
3 C 0.332941 2.288507 -0.029388 -0.000052 -0.000001 -0.000085
4 C 1.777179 0.082199 -0.048936 -0.000106 -0.000020 0.000441
5 C 0.587693 -2.271762 0.004143 0.000026 0.000025 -0.000065
6 C -2.032936 -2.400377 0.076363 -0.000023 0.000008 -0.000047
7 O 4.344706 0.108119 -0.128756 0.000168 0.000042 -0.000283
8 H -5.539351 -0.320548 0.153244 0.000000 0.000000 0.000000
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 1083.2 date: Sat Jun 10 17:27:07 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1083.3
Time prior to 1st pass: 1083.3
Resetting Diis
Total DFT energy = -307.107886701045
One electron energy = -953.508007336428
Coulomb energy = 417.840067563913
Exchange-Corr. energy = -43.018481083751
Nuclear repulsion energy = 271.578534155221
Numeric. integr. density = 50.000009512917
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.003491 -0.000178 0.000082
2 C -2.292056 2.132943 0.043222 -0.000061 0.000018 0.000005
3 C 0.332941 2.288507 -0.029388 -0.000032 -0.000030 0.000008
4 C 1.777179 0.082199 -0.048936 -0.000013 -0.000022 0.000003
5 C 0.587693 -2.271762 0.004143 0.000046 0.000065 0.000003
6 C -2.032936 -2.400377 0.076363 -0.000151 -0.000031 0.000005
7 O 4.344706 0.108119 -0.118756 0.000024 -0.000030 0.000004
8 H -5.529351 -0.320548 0.153244 0.003711 0.000179 -0.000092
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 1108.7 date: Sat Jun 10 17:27:32 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1108.7
Time prior to 1st pass: 1108.7
Resetting Diis
Total DFT energy = -307.107886768774
One electron energy = -953.407504976875
Coulomb energy = 417.786878212832
Exchange-Corr. energy = -43.014488368685
Nuclear repulsion energy = 271.527228363954
Numeric. integr. density = 50.000009552180
Total iterative time = 15.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.003437 0.000143 -0.000092
2 C -2.292056 2.132943 0.043222 0.000136 -0.000025 -0.000001
3 C 0.332941 2.288507 -0.029388 -0.000047 0.000025 0.000004
4 C 1.777179 0.082199 -0.048936 -0.000027 -0.000028 0.000004
5 C 0.587693 -2.271762 0.004143 0.000041 -0.000001 0.000000
6 C -2.032936 -2.400377 0.076363 0.000104 0.000050 -0.000003
7 O 4.344706 0.108119 -0.118756 0.000024 -0.000030 0.000004
8 H -5.549351 -0.320548 0.153244 -0.003624 -0.000166 0.000097
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 1134.0 date: Sat Jun 10 17:27:58 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1134.1
Time prior to 1st pass: 1134.1
Resetting Diis
Total DFT energy = -307.107902036397
One electron energy = -953.460349634811
Coulomb energy = 417.814819046468
Exchange-Corr. energy = -43.016572462505
Nuclear repulsion energy = 271.554201014452
Numeric. integr. density = 50.000009440851
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000116 -0.000618 -0.000001
2 C -2.292056 2.132943 0.043222 -0.000275 0.000015 0.000011
3 C 0.332941 2.288507 -0.029388 -0.000057 -0.000044 0.000007
4 C 1.777179 0.082199 -0.048936 -0.000018 -0.000046 0.000003
5 C 0.587693 -2.271762 0.004143 0.000062 -0.000017 0.000002
6 C -2.032936 -2.400377 0.076363 0.000246 0.000080 -0.000007
7 O 4.344706 0.108119 -0.118756 0.000031 -0.000027 0.000004
8 H -5.539351 -0.310548 0.153244 0.000159 0.000598 -0.000004
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 1153.4 date: Sat Jun 10 17:28:17 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1153.5
Time prior to 1st pass: 1153.5
Resetting Diis
Total DFT energy = -307.107902142114
One electron energy = -953.454781656457
Coulomb energy = 417.811925798955
Exchange-Corr. energy = -43.016365907814
Nuclear repulsion energy = 271.551319623202
Numeric. integr. density = 50.000009661334
Total iterative time = 9.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000191 0.000593 -0.000014
2 C -2.292056 2.132943 0.043222 0.000346 -0.000023 -0.000006
3 C 0.332941 2.288507 -0.029388 -0.000024 0.000040 0.000004
4 C 1.777179 0.082199 -0.048936 -0.000020 -0.000003 0.000003
5 C 0.587693 -2.271762 0.004143 0.000026 0.000079 0.000001
6 C -2.032936 -2.400377 0.076363 -0.000297 -0.000061 0.000009
7 O 4.344706 0.108119 -0.118756 0.000017 -0.000033 0.000004
8 H -5.539351 -0.330548 0.153244 -0.000195 -0.000594 0.000012
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 1173.0 date: Sat Jun 10 17:28:37 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1173.1
Time prior to 1st pass: 1173.1
Resetting Diis
Total DFT energy = -307.107903785606
One electron energy = -953.456169283602
Coulomb energy = 417.812644485997
Exchange-Corr. energy = -43.016417362546
Nuclear repulsion energy = 271.552038374544
Numeric. integr. density = 50.000009548483
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000121 -0.000006 -0.000329
2 C -2.292056 2.132943 0.043222 0.000048 0.000004 0.000011
3 C 0.332941 2.288507 -0.029388 -0.000038 -0.000003 0.000074
4 C 1.777179 0.082199 -0.048936 -0.000018 -0.000026 -0.000001
5 C 0.587693 -2.271762 0.004143 0.000047 0.000035 0.000067
6 C -2.032936 -2.400377 0.076363 -0.000016 0.000003 0.000009
7 O 4.344706 0.108119 -0.118756 0.000018 -0.000029 -0.000004
8 H -5.539351 -0.320548 0.163244 -0.000118 -0.000006 0.000254
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 1192.4 date: Sat Jun 10 17:28:56 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1192.4
Time prior to 1st pass: 1192.4
Resetting Diis
Total DFT energy = -307.107903873763
One electron energy = -953.458926298242
Coulomb energy = 417.814084847916
Exchange-Corr. energy = -43.016521302697
Nuclear repulsion energy = 271.553458879259
Numeric. integr. density = 50.000009546438
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000043 -0.000019 0.000313
2 C -2.292056 2.132943 0.043222 0.000022 -0.000013 -0.000006
3 C 0.332941 2.288507 -0.029388 -0.000044 0.000000 -0.000062
4 C 1.777179 0.082199 -0.048936 -0.000018 -0.000023 0.000007
5 C 0.587693 -2.271762 0.004143 0.000040 0.000026 -0.000064
6 C -2.032936 -2.400377 0.076363 -0.000035 0.000018 -0.000008
7 O 4.344706 0.108119 -0.118756 0.000031 -0.000032 0.000011
8 H -5.539351 -0.320548 0.143244 0.000078 0.000010 -0.000244
9 H -3.400451 3.861984 0.057875 0.000000 0.000000 0.000000
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 1211.7 date: Sat Jun 10 17:29:15 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1211.8
Time prior to 1st pass: 1211.8
Resetting Diis
Total DFT energy = -307.107897939174
One electron energy = -953.485519625114
Coulomb energy = 417.827858564303
Exchange-Corr. energy = -43.017521993791
Nuclear repulsion energy = 271.567285115427
Numeric. integr. density = 50.000009588481
Total iterative time = 12.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000151 -0.000145 -0.000009
2 C -2.292056 2.132943 0.043222 -0.001399 0.001306 0.000020
3 C 0.332941 2.288507 -0.029388 -0.000163 0.000279 0.000007
4 C 1.777179 0.082199 -0.048936 -0.000064 -0.000061 0.000007
5 C 0.587693 -2.271762 0.004143 0.000034 0.000030 0.000002
6 C -2.032936 -2.400377 0.076363 -0.000020 -0.000025 0.000003
7 O 4.344706 0.108119 -0.118756 0.000004 -0.000014 0.000004
8 H -5.539351 -0.320548 0.153244 -0.000007 0.000007 0.000003
9 H -3.390451 3.861984 0.057875 0.001460 -0.001410 -0.000022
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 1234.0 date: Sat Jun 10 17:29:38 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1234.1
Time prior to 1st pass: 1234.1
Resetting Diis
Total DFT energy = -307.107897358706
One electron energy = -953.429720867352
Coulomb energy = 417.798945404807
Exchange-Corr. energy = -43.015430068872
Nuclear repulsion energy = 271.538308172710
Numeric. integr. density = 50.000009507635
Total iterative time = 12.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000090 0.000118 -0.000006
2 C -2.292056 2.132943 0.043222 0.001469 -0.001288 -0.000015
3 C 0.332941 2.288507 -0.029388 0.000082 -0.000282 0.000004
4 C 1.777179 0.082199 -0.048936 0.000024 0.000011 -0.000000
5 C 0.587693 -2.271762 0.004143 0.000054 0.000034 0.000001
6 C -2.032936 -2.400377 0.076363 -0.000028 0.000043 -0.000001
7 O 4.344706 0.108119 -0.118756 0.000044 -0.000046 0.000003
8 H -5.539351 -0.320548 0.153244 -0.000019 -0.000002 0.000005
9 H -3.410451 3.861984 0.057875 -0.001505 0.001377 0.000020
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 1256.4 date: Sat Jun 10 17:30:00 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1256.5
Time prior to 1st pass: 1256.5
Resetting Diis
Total DFT energy = -307.107891349450
One electron energy = -953.415868186545
Coulomb energy = 417.791297563694
Exchange-Corr. energy = -43.014796546585
Nuclear repulsion energy = 271.531475819984
Numeric. integr. density = 50.000009467982
Total iterative time = 15.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000212 -0.000191 -0.000010
2 C -2.292056 2.132943 0.043222 0.001309 -0.002595 -0.000013
3 C 0.332941 2.288507 -0.029388 -0.000072 0.000046 0.000006
4 C 1.777179 0.082199 -0.048936 -0.000033 -0.000011 0.000004
5 C 0.587693 -2.271762 0.004143 0.000035 0.000035 0.000002
6 C -2.032936 -2.400377 0.076363 -0.000065 -0.000031 0.000003
7 O 4.344706 0.108119 -0.118756 0.000025 -0.000028 0.000004
8 H -5.539351 -0.320548 0.153244 -0.000016 0.000013 0.000004
9 H -3.400451 3.871984 0.057875 -0.001396 0.002730 0.000015
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 1282.1 date: Sat Jun 10 17:30:26 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1282.2
Time prior to 1st pass: 1282.2
Resetting Diis
Total DFT energy = -307.107891171653
One electron energy = -953.499534508552
Coulomb energy = 417.835594741543
Exchange-Corr. energy = -43.018166127281
Nuclear repulsion energy = 271.574214722637
Numeric. integr. density = 50.000009607932
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000153 0.000165 -0.000004
2 C -2.292056 2.132943 0.043222 -0.001287 0.002646 0.000018
3 C 0.332941 2.288507 -0.029388 -0.000006 -0.000052 0.000005
4 C 1.777179 0.082199 -0.048936 -0.000007 -0.000040 0.000002
5 C 0.587693 -2.271762 0.004143 0.000053 0.000029 0.000001
6 C -2.032936 -2.400377 0.076363 0.000017 0.000050 -0.000001
7 O 4.344706 0.108119 -0.118756 0.000024 -0.000031 0.000004
8 H -5.539351 -0.320548 0.153244 -0.000010 -0.000007 0.000005
9 H -3.400451 3.851984 0.057875 0.001395 -0.002795 -0.000016
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 1307.5 date: Sat Jun 10 17:30:51 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1307.6
Time prior to 1st pass: 1307.6
Resetting Diis
Total DFT energy = -307.107903790444
One electron energy = -953.457157460253
Coulomb energy = 417.813164192041
Exchange-Corr. energy = -43.016456062261
Nuclear repulsion energy = 271.552545540029
Numeric. integr. density = 50.000009547824
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000026 -0.000011 0.000021
2 C -2.292056 2.132943 0.043222 0.000055 -0.000026 -0.000357
3 C 0.332941 2.288507 -0.029388 -0.000033 -0.000009 0.000028
4 C 1.777179 0.082199 -0.048936 -0.000014 -0.000025 0.000079
5 C 0.587693 -2.271762 0.004143 0.000043 0.000032 -0.000005
6 C -2.032936 -2.400377 0.076363 -0.000022 0.000013 0.000069
7 O 4.344706 0.108119 -0.118756 0.000024 -0.000031 0.000005
8 H -5.539351 -0.320548 0.153244 -0.000013 0.000003 -0.000035
9 H -3.400451 3.861984 0.067875 -0.000050 0.000020 0.000258
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 1326.9 date: Sat Jun 10 17:31:11 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1327.0
Time prior to 1st pass: 1327.0
Resetting Diis
Total DFT energy = -307.107903780931
One electron energy = -953.457940840371
Coulomb energy = 417.813568587330
Exchange-Corr. energy = -43.016482562169
Nuclear repulsion energy = 271.552951034280
Numeric. integr. density = 50.000009548629
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000037 -0.000017 -0.000036
2 C -2.292056 2.132943 0.043222 0.000021 0.000002 0.000362
3 C 0.332941 2.288507 -0.029388 -0.000048 0.000007 -0.000016
4 C 1.777179 0.082199 -0.048936 -0.000022 -0.000024 -0.000072
5 C 0.587693 -2.271762 0.004143 0.000043 0.000029 0.000008
6 C -2.032936 -2.400377 0.076363 -0.000030 0.000010 -0.000068
7 O 4.344706 0.108119 -0.118756 0.000026 -0.000030 0.000003
8 H -5.539351 -0.320548 0.153244 -0.000010 0.000003 0.000044
9 H -3.400451 3.861984 0.047875 -0.000007 -0.000013 -0.000259
10 H 1.261499 4.124757 -0.071122 0.000000 0.000000 0.000000
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 1346.3 date: Sat Jun 10 17:31:30 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1346.4
Time prior to 1st pass: 1346.4
Resetting Diis
Total DFT energy = -307.107899126045
One electron energy = -953.439611498940
Coulomb energy = 417.803612939247
Exchange-Corr. energy = -43.015604157233
Nuclear repulsion energy = 271.543703590881
Numeric. integr. density = 50.000009523380
Total iterative time = 12.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000029 0.000009 -0.000004
2 C -2.292056 2.132943 0.043222 -0.000050 -0.000310 0.000007
3 C 0.332941 2.288507 -0.029388 -0.001179 -0.001092 0.000038
4 C 1.777179 0.082199 -0.048936 0.000057 0.000132 0.000001
5 C 0.587693 -2.271762 0.004143 0.000038 0.000069 0.000003
6 C -2.032936 -2.400377 0.076363 -0.000036 0.000012 0.000001
7 O 4.344706 0.108119 -0.118756 0.000061 -0.000021 0.000002
8 H -5.539351 -0.320548 0.153244 -0.000019 -0.000015 0.000005
9 H -3.400451 3.861984 0.057875 -0.000014 -0.000002 -0.000002
10 H 1.271499 4.124757 -0.071122 0.001186 0.001200 -0.000042
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 1368.8 date: Sat Jun 10 17:31:52 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1368.9
Time prior to 1st pass: 1368.9
Resetting Diis
Total DFT energy = -307.107899195076
One electron energy = -953.475598101110
Coulomb energy = 417.823176274111
Exchange-Corr. energy = -43.017346085463
Nuclear repulsion energy = 271.561868717386
Numeric. integr. density = 50.000009581559
Total iterative time = 12.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000090 -0.000036 -0.000010
2 C -2.292056 2.132943 0.043222 0.000124 0.000304 -0.000003
3 C 0.332941 2.288507 -0.029388 0.001097 0.001102 -0.000027
4 C 1.777179 0.082199 -0.048936 -0.000098 -0.000184 0.000006
5 C 0.587693 -2.271762 0.004143 0.000050 -0.000005 0.000000
6 C -2.032936 -2.400377 0.076363 -0.000011 0.000006 0.000000
7 O 4.344706 0.108119 -0.118756 -0.000013 -0.000038 0.000006
8 H -5.539351 -0.320548 0.153244 -0.000006 0.000020 0.000004
9 H -3.400451 3.861984 0.057875 -0.000037 -0.000004 0.000001
10 H 1.251499 4.124757 -0.071122 -0.001176 -0.001197 0.000031
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 1391.2 date: Sat Jun 10 17:32:15 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1391.3
Time prior to 1st pass: 1391.3
Resetting Diis
Total DFT energy = -307.107890111089
One electron energy = -953.409968049027
Coulomb energy = 417.788446675411
Exchange-Corr. energy = -43.014696244921
Nuclear repulsion energy = 271.528327507447
Numeric. integr. density = 50.000009545814
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000031 0.000006 -0.000007
2 C -2.292056 2.132943 0.043222 0.000045 0.000015 0.000002
3 C 0.332941 2.288507 -0.029388 -0.001112 -0.002796 0.000057
4 C 1.777179 0.082199 -0.048936 -0.000203 -0.000220 0.000010
5 C 0.587693 -2.271762 0.004143 0.000089 0.000002 0.000001
6 C -2.032936 -2.400377 0.076363 -0.000012 0.000012 0.000000
7 O 4.344706 0.108119 -0.118756 0.000024 -0.000001 0.000003
8 H -5.539351 -0.320548 0.153244 -0.000011 0.000003 0.000004
9 H -3.400451 3.861984 0.057875 -0.000027 0.000006 -0.000001
10 H 1.261499 4.134757 -0.071122 0.001181 0.002970 -0.000062
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 1416.6 date: Sat Jun 10 17:32:40 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1416.7
Time prior to 1st pass: 1416.7
Resetting Diis
Total DFT energy = -307.107890066004
One electron energy = -953.505481259580
Coulomb energy = 417.838471569382
Exchange-Corr. energy = -43.018268866212
Nuclear repulsion energy = 271.577388490405
Numeric. integr. density = 50.000009526838
Total iterative time = 15.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000029 -0.000033 -0.000008
2 C -2.292056 2.132943 0.043222 0.000027 -0.000024 0.000003
3 C 0.332941 2.288507 -0.029388 0.001080 0.002864 -0.000048
4 C 1.777179 0.082199 -0.048936 0.000163 0.000171 -0.000004
5 C 0.587693 -2.271762 0.004143 -0.000000 0.000063 0.000002
6 C -2.032936 -2.400377 0.076363 -0.000036 0.000007 0.000001
7 O 4.344706 0.108119 -0.118756 0.000025 -0.000059 0.000004
8 H -5.539351 -0.320548 0.153244 -0.000014 0.000003 0.000004
9 H -3.400451 3.861984 0.057875 -0.000023 -0.000013 -0.000000
10 H 1.261499 4.114757 -0.071122 -0.001219 -0.003024 0.000053
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 1442.3 date: Sat Jun 10 17:33:06 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1442.4
Time prior to 1st pass: 1442.4
Resetting Diis
Total DFT energy = -307.107904018961
One electron energy = -953.458425372780
Coulomb energy = 417.813816599541
Exchange-Corr. energy = -43.016507948069
Nuclear repulsion energy = 271.553212702347
Numeric. integr. density = 50.000009545194
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000033 -0.000011 0.000061
2 C -2.292056 2.132943 0.043222 0.000046 0.000005 0.000011
3 C 0.332941 2.288507 -0.029388 -0.000014 0.000041 -0.000297
4 C 1.777179 0.082199 -0.048936 -0.000023 -0.000019 0.000033
5 C 0.587693 -2.271762 0.004143 0.000048 0.000030 0.000052
6 C -2.032936 -2.400377 0.076363 -0.000028 0.000009 -0.000003
7 O 4.344706 0.108119 -0.118756 0.000024 -0.000030 -0.000034
8 H -5.539351 -0.320548 0.153244 -0.000012 0.000003 0.000010
9 H -3.400451 3.861984 0.057875 -0.000027 -0.000005 -0.000040
10 H 1.261499 4.124757 -0.061122 -0.000030 -0.000044 0.000217
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 1461.6 date: Sat Jun 10 17:33:25 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1461.7
Time prior to 1st pass: 1461.7
Resetting Diis
Total DFT energy = -307.107903901398
One electron energy = -953.456671718845
Coulomb energy = 417.812918767860
Exchange-Corr. energy = -43.016430348184
Nuclear repulsion energy = 271.552279397771
Numeric. integr. density = 50.000009544025
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000030 -0.000016 -0.000075
2 C -2.292056 2.132943 0.043222 0.000022 -0.000017 -0.000006
3 C 0.332941 2.288507 -0.029388 -0.000075 -0.000057 0.000310
4 C 1.777179 0.082199 -0.048936 -0.000012 -0.000030 -0.000027
5 C 0.587693 -2.271762 0.004143 0.000038 0.000030 -0.000048
6 C -2.032936 -2.400377 0.076363 -0.000025 0.000014 0.000004
7 O 4.344706 0.108119 -0.118756 0.000026 -0.000031 0.000041
8 H -5.539351 -0.320548 0.153244 -0.000011 0.000003 -0.000002
9 H -3.400451 3.861984 0.057875 -0.000022 -0.000002 0.000039
10 H 1.261499 4.124757 -0.081122 0.000046 0.000076 -0.000229
11 H 1.745391 -3.965441 -0.012457 0.000000 0.000000 0.000000
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 1481.0 date: Sat Jun 10 17:33:45 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1481.1
Time prior to 1st pass: 1481.1
Resetting Diis
Total DFT energy = -307.107897564931
One electron energy = -953.434258712847
Coulomb energy = 417.801081487790
Exchange-Corr. energy = -43.015371353495
Nuclear repulsion energy = 271.540651013621
Numeric. integr. density = 50.000009491669
Total iterative time = 12.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000024 -0.000044 -0.000003
2 C -2.292056 2.132943 0.043222 0.000028 -0.000007 0.000002
3 C 0.332941 2.288507 -0.029388 -0.000042 -0.000034 0.000008
4 C 1.777179 0.082199 -0.048936 0.000095 -0.000157 0.000003
5 C 0.587693 -2.271762 0.004143 -0.001442 0.001368 0.000021
6 C -2.032936 -2.400377 0.076363 -0.000134 0.000283 0.000002
7 O 4.344706 0.108119 -0.118756 0.000029 -0.000018 0.000003
8 H -5.539351 -0.320548 0.153244 -0.000020 0.000018 0.000004
9 H -3.400451 3.861984 0.057875 -0.000026 0.000000 -0.000001
10 H 1.261499 4.124757 -0.071122 0.000009 0.000002 -0.000006
11 H 1.755391 -3.965441 -0.012457 0.001511 -0.001455 -0.000026
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 1503.4 date: Sat Jun 10 17:34:07 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1503.5
Time prior to 1st pass: 1503.5
Resetting Diis
Total DFT energy = -307.107897179173
One electron energy = -953.480990287519
Coulomb energy = 417.825729428728
Exchange-Corr. energy = -43.017581334593
Nuclear repulsion energy = 271.564945014211
Numeric. integr. density = 50.000009597990
Total iterative time = 12.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000085 0.000018 -0.000011
2 C -2.292056 2.132943 0.043222 0.000046 0.000000 0.000002
3 C 0.332941 2.288507 -0.029388 -0.000038 0.000029 0.000004
4 C 1.777179 0.082199 -0.048936 -0.000136 0.000109 0.000004
5 C 0.587693 -2.271762 0.004143 0.001536 -0.001333 -0.000018
6 C -2.032936 -2.400377 0.076363 0.000088 -0.000266 -0.000000
7 O 4.344706 0.108119 -0.118756 0.000020 -0.000042 0.000005
8 H -5.539351 -0.320548 0.153244 -0.000005 -0.000013 0.000004
9 H -3.400451 3.861984 0.057875 -0.000025 -0.000007 -0.000000
10 H 1.261499 4.124757 -0.071122 -0.000001 0.000016 -0.000006
11 H 1.735391 -3.965441 -0.012457 -0.001562 0.001446 0.000019
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 1525.8 date: Sat Jun 10 17:34:29 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1525.9
Time prior to 1st pass: 1525.9
Resetting Diis
Total DFT energy = -307.107891588578
One electron energy = -953.502841054759
Coulomb energy = 417.836847709386
Exchange-Corr. energy = -43.018121414251
Nuclear repulsion energy = 271.576223171047
Numeric. integr. density = 50.000009579757
Total iterative time = 15.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000018 0.000002 -0.000006
2 C -2.292056 2.132943 0.043222 0.000024 -0.000003 0.000002
3 C 0.332941 2.288507 -0.029388 -0.000079 -0.000040 0.000008
4 C 1.777179 0.082199 -0.048936 0.000186 -0.000218 -0.000000
5 C 0.587693 -2.271762 0.004143 0.001397 -0.002592 -0.000015
6 C -2.032936 -2.400377 0.076363 -0.000055 0.000074 0.000001
7 O 4.344706 0.108119 -0.118756 0.000027 -0.000008 0.000003
8 H -5.539351 -0.320548 0.153244 -0.000016 0.000005 0.000004
9 H -3.400451 3.861984 0.057875 -0.000024 -0.000003 -0.000001
10 H 1.261499 4.124757 -0.071122 0.000012 -0.000002 -0.000006
11 H 1.745391 -3.955441 -0.012457 -0.001500 0.002729 0.000015
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 1551.3 date: Sat Jun 10 17:34:55 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1551.4
Time prior to 1st pass: 1551.4
Resetting Diis
Total DFT energy = -307.107891352009
One electron energy = -953.412570378667
Coulomb energy = 417.790049802205
Exchange-Corr. energy = -43.014840696678
Nuclear repulsion energy = 271.529469921132
Numeric. integr. density = 50.000009498826
Total iterative time = 15.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000042 -0.000029 -0.000008
2 C -2.292056 2.132943 0.043222 0.000049 -0.000004 0.000002
3 C 0.332941 2.288507 -0.029388 -0.000000 0.000035 0.000004
4 C 1.777179 0.082199 -0.048936 -0.000225 0.000166 0.000007
5 C 0.587693 -2.271762 0.004143 -0.001259 0.002601 0.000017
6 C -2.032936 -2.400377 0.076363 0.000006 -0.000054 0.000000
7 O 4.344706 0.108119 -0.118756 0.000022 -0.000051 0.000004
8 H -5.539351 -0.320548 0.153244 -0.000010 0.000001 0.000004
9 H -3.400451 3.861984 0.057875 -0.000026 -0.000004 -0.000001
10 H 1.261499 4.124757 -0.071122 -0.000004 0.000020 -0.000006
11 H 1.745391 -3.975441 -0.012457 0.001406 -0.002712 -0.000021
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 1576.8 date: Sat Jun 10 17:35:20 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1576.8
Time prior to 1st pass: 1576.8
Resetting Diis
Total DFT energy = -307.107903893014
One electron energy = -953.457777674862
Coulomb energy = 417.813489509967
Exchange-Corr. energy = -43.016485894381
Nuclear repulsion energy = 271.552870166261
Numeric. integr. density = 50.000009548677
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000035 -0.000013 0.000066
2 C -2.292056 2.132943 0.043222 0.000034 -0.000005 -0.000003
3 C 0.332941 2.288507 -0.029388 -0.000038 0.000001 0.000057
4 C 1.777179 0.082199 -0.048936 -0.000023 -0.000021 0.000047
5 C 0.587693 -2.271762 0.004143 0.000058 0.000021 -0.000333
6 C -2.032936 -2.400377 0.076363 -0.000020 0.000003 0.000014
7 O 4.344706 0.108119 -0.118756 0.000024 -0.000031 -0.000030
8 H -5.539351 -0.320548 0.153244 -0.000012 0.000003 0.000009
9 H -3.400451 3.861984 0.057875 -0.000025 -0.000003 -0.000010
10 H 1.261499 4.124757 -0.071122 0.000004 0.000010 -0.000004
11 H 1.745391 -3.965441 -0.002457 -0.000040 -0.000007 0.000240
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 1596.1 date: Sat Jun 10 17:35:40 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1596.2
Time prior to 1st pass: 1596.2
Resetting Diis
Total DFT energy = -307.107903821812
One electron energy = -953.457321198355
Coulomb energy = 417.813248848860
Exchange-Corr. energy = -43.016452590802
Nuclear repulsion energy = 271.552621118485
Numeric. integr. density = 50.000009546543
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000029 -0.000013 -0.000080
2 C -2.292056 2.132943 0.043222 0.000035 -0.000007 0.000007
3 C 0.332941 2.288507 -0.029388 -0.000045 -0.000003 -0.000045
4 C 1.777179 0.082199 -0.048936 -0.000012 -0.000026 -0.000041
5 C 0.587693 -2.271762 0.004143 0.000020 0.000052 0.000336
6 C -2.032936 -2.400377 0.076363 -0.000035 0.000020 -0.000013
7 O 4.344706 0.108119 -0.118756 0.000026 -0.000030 0.000037
8 H -5.539351 -0.320548 0.153244 -0.000012 0.000003 -0.000001
9 H -3.400451 3.861984 0.057875 -0.000024 -0.000004 0.000009
10 H 1.261499 4.124757 -0.071122 0.000005 0.000008 -0.000008
11 H 1.745391 -3.965441 -0.022457 0.000006 -0.000044 -0.000247
12 H -2.946207 -4.239658 0.117344 0.000000 0.000000 0.000000
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 1615.6 date: Sat Jun 10 17:35:59 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1615.7
Time prior to 1st pass: 1615.7
Resetting Diis
Total DFT energy = -307.107899200819
One electron energy = -953.480877492379
Coulomb energy = 417.825485874677
Exchange-Corr. energy = -43.017340964389
Nuclear repulsion energy = 271.564833381272
Numeric. integr. density = 50.000009472714
Total iterative time = 12.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000151 0.000153 -0.000011
2 C -2.292056 2.132943 0.043222 0.000031 0.000035 0.000004
3 C 0.332941 2.288507 -0.029388 -0.000051 -0.000002 0.000006
4 C 1.777179 0.082199 -0.048936 -0.000071 -0.000002 0.000007
5 C 0.587693 -2.271762 0.004143 -0.000049 -0.000267 0.000008
6 C -2.032936 -2.400377 0.076363 -0.001187 -0.001132 0.000032
7 O 4.344706 0.108119 -0.118756 0.000014 -0.000047 0.000004
8 H -5.539351 -0.320548 0.153244 -0.000007 -0.000003 0.000003
9 H -3.400451 3.861984 0.057875 -0.000021 0.000005 -0.000001
10 H 1.261499 4.124757 -0.071122 0.000004 0.000007 -0.000006
11 H 1.745391 -3.965441 -0.012457 -0.000010 -0.000017 -0.000005
12 H -2.936207 -4.239658 0.117344 0.001184 0.001218 -0.000037
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 1637.9 date: Sat Jun 10 17:36:22 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1638.0
Time prior to 1st pass: 1638.0
Resetting Diis
Total DFT energy = -307.107898948858
One electron energy = -953.434329079014
Coulomb energy = 417.801302111089
Exchange-Corr. energy = -43.015609030773
Nuclear repulsion energy = 271.540737049840
Numeric. integr. density = 50.000009622707
Total iterative time = 12.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000090 -0.000180 -0.000003
2 C -2.292056 2.132943 0.043222 0.000041 -0.000042 0.000001
3 C 0.332941 2.288507 -0.029388 -0.000028 -0.000003 0.000006
4 C 1.777179 0.082199 -0.048936 0.000031 -0.000049 0.000000
5 C 0.587693 -2.271762 0.004143 0.000136 0.000328 -0.000004
6 C -2.032936 -2.400377 0.076363 0.001143 0.001137 -0.000031
7 O 4.344706 0.108119 -0.118756 0.000035 -0.000012 0.000003
8 H -5.539351 -0.320548 0.153244 -0.000019 0.000008 0.000005
9 H -3.400451 3.861984 0.057875 -0.000029 -0.000012 -0.000000
10 H 1.261499 4.124757 -0.071122 0.000004 0.000012 -0.000005
11 H 1.745391 -3.965441 -0.012457 -0.000034 -0.000021 -0.000002
12 H -2.956207 -4.239658 0.117344 -0.001211 -0.001223 0.000035
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 1660.3 date: Sat Jun 10 17:36:44 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1660.4
Time prior to 1st pass: 1660.4
Resetting Diis
Total DFT energy = -307.107889809710
One electron energy = -953.502390390761
Coulomb energy = 417.837074498429
Exchange-Corr. energy = -43.018270135475
Nuclear repulsion energy = 271.575696218098
Numeric. integr. density = 50.000009487436
Total iterative time = 15.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 -0.000118 -0.000194 -0.000001
2 C -2.292056 2.132943 0.043222 0.000079 -0.000036 0.000002
3 C 0.332941 2.288507 -0.029388 -0.000032 0.000003 0.000006
4 C 1.777179 0.082199 -0.048936 -0.000012 -0.000008 0.000004
5 C 0.587693 -2.271762 0.004143 0.000059 0.000054 0.000001
6 C -2.032936 -2.400377 0.076363 -0.001184 -0.002917 0.000055
7 O 4.344706 0.108119 -0.118756 0.000020 -0.000031 0.000004
8 H -5.539351 -0.320548 0.153244 -0.000010 0.000013 0.000004
9 H -3.400451 3.861984 0.057875 -0.000033 -0.000014 -0.000000
10 H 1.261499 4.124757 -0.071122 0.000003 0.000009 -0.000006
11 H 1.745391 -3.965441 -0.012457 -0.000025 -0.000011 -0.000004
12 H -2.946207 -4.229658 0.117344 0.001234 0.003077 -0.000060
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 1685.8 date: Sat Jun 10 17:37:10 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1685.9
Time prior to 1st pass: 1685.9
Resetting Diis
Total DFT energy = -307.107889833239
One electron energy = -953.413047862296
Coulomb energy = 417.789835652346
Exchange-Corr. energy = -43.014694736616
Nuclear repulsion energy = 271.530017113326
Numeric. integr. density = 50.000009585479
Total iterative time = 15.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000178 0.000166 -0.000013
2 C -2.292056 2.132943 0.043222 -0.000006 0.000028 0.000002
3 C 0.332941 2.288507 -0.029388 -0.000047 -0.000008 0.000006
4 C 1.777179 0.082199 -0.048936 -0.000028 -0.000042 0.000003
5 C 0.587693 -2.271762 0.004143 0.000030 0.000011 0.000002
6 C -2.032936 -2.400377 0.076363 0.001089 0.002860 -0.000051
7 O 4.344706 0.108119 -0.118756 0.000028 -0.000028 0.000004
8 H -5.539351 -0.320548 0.153244 -0.000016 -0.000007 0.000005
9 H -3.400451 3.861984 0.057875 -0.000018 0.000008 -0.000001
10 H 1.261499 4.124757 -0.071122 0.000005 0.000009 -0.000006
11 H 1.745391 -3.965441 -0.012457 -0.000019 -0.000027 -0.000003
12 H -2.946207 -4.249658 0.117344 -0.001211 -0.003024 0.000056
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 1712.3 date: Sat Jun 10 17:37:36 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1712.4
Time prior to 1st pass: 1712.4
Resetting Diis
Total DFT energy = -307.107903764479
One electron energy = -953.456539758146
Coulomb energy = 417.812848649550
Exchange-Corr. energy = -43.016432716877
Nuclear repulsion energy = 271.552220060994
Numeric. integr. density = 50.000009550347
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000027 -0.000008 0.000022
2 C -2.292056 2.132943 0.043222 0.000041 -0.000004 0.000068
3 C 0.332941 2.288507 -0.029388 -0.000043 -0.000005 0.000001
4 C 1.777179 0.082199 -0.048936 -0.000015 -0.000021 0.000083
5 C 0.587693 -2.271762 0.004143 0.000055 0.000040 0.000029
6 C -2.032936 -2.400377 0.076363 0.000007 0.000068 -0.000371
7 O 4.344706 0.108119 -0.118756 0.000022 -0.000029 0.000006
8 H -5.539351 -0.320548 0.153244 -0.000014 0.000001 -0.000034
9 H -3.400451 3.861984 0.057875 -0.000025 -0.000005 0.000002
10 H 1.261499 4.124757 -0.071122 0.000004 0.000008 -0.000015
11 H 1.745391 -3.965441 -0.012457 -0.000024 -0.000020 -0.000046
12 H -2.946207 -4.239658 0.127344 -0.000053 -0.000077 0.000263
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 1731.8 date: Sat Jun 10 17:37:55 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1731.9
Time prior to 1st pass: 1731.9
Resetting Diis
Total DFT energy = -307.107903753133
One electron energy = -953.458558632108
Coulomb energy = 417.813884222412
Exchange-Corr. energy = -43.016505926271
Nuclear repulsion energy = 271.553276582833
Numeric. integr. density = 50.000009550080
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000036 -0.000017 -0.000036
2 C -2.292056 2.132943 0.043222 0.000029 -0.000007 -0.000063
3 C 0.332941 2.288507 -0.029388 -0.000040 0.000002 0.000011
4 C 1.777179 0.082199 -0.048936 -0.000021 -0.000026 -0.000077
5 C 0.587693 -2.271762 0.004143 0.000033 0.000020 -0.000026
6 C -2.032936 -2.400377 0.076363 -0.000054 -0.000032 0.000371
7 O 4.344706 0.108119 -0.118756 0.000027 -0.000032 0.000002
8 H -5.539351 -0.320548 0.153244 -0.000010 0.000004 0.000042
9 H -3.400451 3.861984 0.057875 -0.000025 -0.000002 -0.000003
10 H 1.261499 4.124757 -0.071122 0.000005 0.000010 0.000004
11 H 1.745391 -3.965441 -0.012457 -0.000019 -0.000018 0.000039
12 H -2.946207 -4.239658 0.107344 0.000022 0.000043 -0.000264
13 H 4.913712 1.843128 -0.150155 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 1751.1 date: Sat Jun 10 17:38:15 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1751.2
Time prior to 1st pass: 1751.2
Resetting Diis
Total DFT energy = -307.107899416512
One electron energy = -953.424665695604
Coulomb energy = 417.798716038735
Exchange-Corr. energy = -43.015605551230
Nuclear repulsion energy = 271.533655791586
Numeric. integr. density = 50.000009914985
Total iterative time = 12.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000027 -0.000003 -0.000007
2 C -2.292056 2.132943 0.043222 0.000032 0.000000 0.000002
3 C 0.332941 2.288507 -0.029388 0.000001 -0.000022 0.000005
4 C 1.777179 0.082199 -0.048936 -0.000251 -0.000541 0.000014
5 C 0.587693 -2.271762 0.004143 -0.000028 0.000063 0.000004
6 C -2.032936 -2.400377 0.076363 -0.000007 -0.000024 0.000001
7 O 4.344706 0.108119 -0.118756 -0.000808 -0.000996 0.000034
8 H -5.539351 -0.320548 0.153244 -0.000014 0.000004 0.000004
9 H -3.400451 3.861984 0.057875 -0.000023 -0.000004 -0.000001
10 H 1.261499 4.124757 -0.071122 -0.000001 0.000032 -0.000006
11 H 1.745391 -3.965441 -0.012457 -0.000024 -0.000017 -0.000004
12 H -2.946207 -4.239658 0.117344 -0.000019 -0.000009 -0.000001
13 H 4.923712 1.843128 -0.150155 0.001116 0.001516 -0.000045
atom: 13 xyz: 1(-) wall time: 1773.7 date: Sat Jun 10 17:38:37 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1773.8
Time prior to 1st pass: 1773.8
Resetting Diis
Total DFT energy = -307.107899784137
One electron energy = -953.490517048979
Coulomb energy = 417.828076205679
Exchange-Corr. energy = -43.017341787641
Nuclear repulsion energy = 271.571882846804
Numeric. integr. density = 50.000009211044
Total iterative time = 12.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000033 -0.000024 -0.000007
2 C -2.292056 2.132943 0.043222 0.000041 -0.000008 0.000002
3 C 0.332941 2.288507 -0.029388 -0.000080 0.000017 0.000007
4 C 1.777179 0.082199 -0.048936 0.000214 0.000494 -0.000007
5 C 0.587693 -2.271762 0.004143 0.000117 0.000001 -0.000001
6 C -2.032936 -2.400377 0.076363 -0.000040 0.000043 0.000000
7 O 4.344706 0.108119 -0.118756 0.000842 0.000936 -0.000026
8 H -5.539351 -0.320548 0.153244 -0.000011 0.000001 0.000004
9 H -3.400451 3.861984 0.057875 -0.000027 -0.000002 -0.000001
10 H 1.261499 4.124757 -0.071122 0.000010 -0.000014 -0.000006
11 H 1.745391 -3.965441 -0.012457 -0.000020 -0.000021 -0.000003
12 H -2.946207 -4.239658 0.117344 -0.000005 -0.000011 -0.000001
13 H 4.903712 1.843128 -0.150155 -0.001073 -0.001412 0.000038
atom: 13 xyz: 2(+) wall time: 1796.1 date: Sat Jun 10 17:39:00 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1796.1
Time prior to 1st pass: 1796.1
Resetting Diis
Total DFT energy = -307.107881230006
One electron energy = -953.410136372581
Coulomb energy = 417.789940852353
Exchange-Corr. energy = -43.014068916041
Nuclear repulsion energy = 271.526383206263
Numeric. integr. density = 50.000009679476
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000035 -0.000010 -0.000007
2 C -2.292056 2.132943 0.043222 0.000032 -0.000017 0.000002
3 C 0.332941 2.288507 -0.029388 0.000017 0.000047 0.000004
4 C 1.777179 0.082199 -0.048936 -0.000006 -0.000063 0.000003
5 C 0.587693 -2.271762 0.004143 0.000050 0.000054 0.000001
6 C -2.032936 -2.400377 0.076363 -0.000032 0.000004 0.000001
7 O 4.344706 0.108119 -0.118756 -0.001473 -0.004683 0.000087
8 H -5.539351 -0.320548 0.153244 -0.000012 0.000002 0.000004
9 H -3.400451 3.861984 0.057875 -0.000022 -0.000005 -0.000001
10 H 1.261499 4.124757 -0.071122 -0.000006 -0.000000 -0.000005
11 H 1.745391 -3.965441 -0.012457 -0.000019 -0.000015 -0.000004
12 H -2.946207 -4.239658 0.117344 -0.000012 -0.000010 -0.000001
13 H 4.913712 1.853128 -0.150155 0.001449 0.004695 -0.000085
atom: 13 xyz: 2(-) wall time: 1821.5 date: Sat Jun 10 17:39:25 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1821.6
Time prior to 1st pass: 1821.6
Resetting Diis
Total DFT energy = -307.107881726523
One electron energy = -953.505439582668
Coulomb energy = 417.837041768192
Exchange-Corr. energy = -43.018907602979
Nuclear repulsion energy = 271.579423690931
Numeric. integr. density = 50.000009371295
Total iterative time = 15.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000025 -0.000017 -0.000007
2 C -2.292056 2.132943 0.043222 0.000041 0.000010 0.000002
3 C 0.332941 2.288507 -0.029388 -0.000096 -0.000052 0.000008
4 C 1.777179 0.082199 -0.048936 -0.000036 0.000011 0.000004
5 C 0.587693 -2.271762 0.004143 0.000038 0.000010 0.000002
6 C -2.032936 -2.400377 0.076363 -0.000015 0.000014 0.000000
7 O 4.344706 0.108119 -0.118756 0.001592 0.004784 -0.000083
8 H -5.539351 -0.320548 0.153244 -0.000014 0.000004 0.000004
9 H -3.400451 3.861984 0.057875 -0.000028 -0.000002 -0.000001
10 H 1.261499 4.124757 -0.071122 0.000014 0.000019 -0.000006
11 H 1.745391 -3.965441 -0.012457 -0.000025 -0.000023 -0.000003
12 H -2.946207 -4.239658 0.117344 -0.000012 -0.000011 -0.000001
13 H 4.913712 1.833128 -0.150155 -0.001483 -0.004747 0.000081
atom: 13 xyz: 3(+) wall time: 1847.0 date: Sat Jun 10 17:39:51 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1847.0
Time prior to 1st pass: 1847.0
Resetting Diis
Total DFT energy = -307.107904853113
One electron energy = -953.458668482744
Coulomb energy = 417.813774603231
Exchange-Corr. energy = -43.016490942243
Nuclear repulsion energy = 271.553479968642
Numeric. integr. density = 50.000009543073
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000028 -0.000013 -0.000006
2 C -2.292056 2.132943 0.043222 0.000036 -0.000002 -0.000004
3 C 0.332941 2.288507 -0.029388 -0.000042 -0.000003 -0.000006
4 C 1.777179 0.082199 -0.048936 -0.000001 -0.000010 -0.000024
5 C 0.587693 -2.271762 0.004143 0.000048 0.000031 0.000027
6 C -2.032936 -2.400377 0.076363 -0.000025 0.000009 0.000018
7 O 4.344706 0.108119 -0.118756 0.000047 0.000025 -0.000043
8 H -5.539351 -0.320548 0.153244 -0.000013 0.000003 0.000003
9 H -3.400451 3.861984 0.057875 -0.000026 -0.000003 -0.000001
10 H 1.261499 4.124757 -0.071122 0.000004 0.000009 -0.000000
11 H 1.745391 -3.965441 -0.012457 -0.000023 -0.000019 -0.000010
12 H -2.946207 -4.239658 0.117344 -0.000012 -0.000011 -0.000004
13 H 4.913712 1.843128 -0.140155 -0.000022 -0.000015 0.000050
atom: 13 xyz: 3(-) wall time: 1866.3 date: Sat Jun 10 17:40:10 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1866.4
Time prior to 1st pass: 1866.4
Resetting Diis
Total DFT energy = -307.107904770252
One electron energy = -953.456430225751
Coulomb energy = 417.813028933844
Exchange-Corr. energy = -43.016458386941
Nuclear repulsion energy = 271.551954908596
Numeric. integr. density = 50.000009567830
Total iterative time = 9.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.491299 -0.205994 0.096514 0.000036 -0.000012 -0.000008
2 C -2.292056 2.132943 0.043222 0.000033 -0.000011 0.000009
3 C 0.332941 2.288507 -0.029388 -0.000041 0.000000 0.000017
4 C 1.777179 0.082199 -0.048936 -0.000040 -0.000037 0.000031
5 C 0.587693 -2.271762 0.004143 0.000038 0.000028 -0.000023
6 C -2.032936 -2.400377 0.076363 -0.000028 0.000015 -0.000017
7 O 4.344706 0.108119 -0.118756 -0.000003 -0.000113 0.000052
8 H -5.539351 -0.320548 0.153244 -0.000010 0.000003 0.000005
9 H -3.400451 3.861984 0.057875 -0.000023 -0.000004 -0.000000
10 H 1.261499 4.124757 -0.071122 0.000005 0.000010 -0.000011
11 H 1.745391 -3.965441 -0.012457 -0.000020 -0.000019 0.000003
12 H -2.946207 -4.239658 0.117344 -0.000011 -0.000010 0.000002
13 H 4.913712 1.843128 -0.160155 0.000064 0.000150 -0.000059
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.7644 0.0069 -0.0178 -0.1762 -0.1287 0.0050 -0.0229 -0.0292
2 0.0069 0.6930 -0.0056 -0.0621 -0.3123 0.0038 -0.0786 0.0270
3 -0.0178 -0.0056 0.1244 0.0037 0.0057 -0.0601 0.0015 0.0006
4 -0.1762 -0.0621 0.0037 0.7162 -0.0232 -0.0167 -0.3634 -0.0463
5 -0.1287 -0.3123 0.0057 -0.0232 0.7432 -0.0055 0.0189 -0.1264
6 0.0050 0.0038 -0.0601 -0.0167 -0.0055 0.1329 0.0082 0.0019
7 -0.0229 -0.0786 0.0015 -0.3634 0.0189 0.0082 0.7280 0.0255
8 -0.0292 0.0270 0.0006 -0.0463 -0.1264 0.0019 0.0255 0.7291
9 0.0017 0.0030 0.0072 0.0086 -0.0005 -0.0549 -0.0175 -0.0060
10 0.0044 0.0033 -0.0003 -0.0329 0.0262 0.0007 -0.1788 0.1278
11 0.0034 -0.0778 0.0006 0.0808 0.0475 -0.0026 0.0467 -0.2891
12 -0.0008 0.0004 -0.0052 0.0013 -0.0003 0.0003 0.0039 -0.0026
13 -0.0336 0.0709 0.0005 -0.0457 -0.0317 0.0014 0.0593 -0.0152
14 0.0233 0.0400 -0.0009 -0.0282 -0.0222 0.0009 0.0278 -0.0477
15 0.0019 -0.0033 0.0069 0.0005 0.0004 -0.0042 -0.0021 0.0021
16 -0.1972 0.0717 0.0031 0.0629 0.0327 -0.0018 -0.0524 0.0235
17 0.1381 -0.2846 -0.0018 -0.0188 -0.0593 0.0011 0.0291 -0.0158
18 0.0029 0.0002 -0.0602 -0.0015 -0.0008 0.0071 0.0005 -0.0005
19 -0.0060 -0.0004 0.0001 0.0027 0.0026 0.0001 -0.0460 0.0032
20 -0.0005 0.0066 -0.0001 -0.0057 -0.0090 0.0003 0.0427 0.0044
21 0.0004 0.0000 -0.0012 -0.0000 -0.0003 0.0076 0.0011 -0.0001
22 -0.3464 -0.0161 0.0087 -0.0098 0.0022 0.0003 0.0008 -0.0027
23 -0.0153 -0.0605 0.0007 -0.0311 0.0019 0.0008 -0.0016 -0.0042
24 0.0082 0.0007 -0.0321 0.0013 0.0008 0.0008 0.0003 -0.0002
25 0.0120 -0.0132 -0.0001 -0.1434 0.1297 0.0018 -0.0122 0.0280
26 0.0182 -0.0178 -0.0003 0.1298 -0.2621 -0.0015 -0.0033 0.0049
27 -0.0005 0.0003 0.0028 0.0017 -0.0014 -0.0359 0.0007 -0.0008
28 -0.0059 0.0022 0.0003 -0.0087 -0.0307 0.0005 -0.1138 -0.1097
29 0.0001 0.0019 0.0000 0.0009 0.0019 -0.0000 -0.1096 -0.2830
30 0.0001 0.0002 0.0068 0.0012 0.0011 0.0009 0.0030 0.0049
31 -0.0055 -0.0031 0.0004 -0.0009 -0.0004 0.0000 -0.0002 -0.0031
32 -0.0012 0.0016 0.0001 -0.0012 0.0000 0.0000 -0.0039 -0.0037
33 0.0003 -0.0000 0.0073 -0.0000 0.0001 -0.0005 0.0004 0.0002
34 0.0121 0.0166 -0.0004 -0.0005 0.0039 0.0002 -0.0012 0.0001
35 -0.0148 -0.0180 0.0006 0.0043 -0.0032 -0.0000 0.0008 0.0005
36 -0.0005 0.0004 0.0029 0.0006 0.0001 0.0066 -0.0001 -0.0003
37 -0.0003 0.0011 0.0000 -0.0005 0.0004 -0.0000 0.0041 -0.0020
38 0.0005 0.0004 -0.0000 -0.0004 -0.0013 0.0000 0.0057 0.0050
39 -0.0004 -0.0000 0.0001 0.0001 0.0004 -0.0007 -0.0001 -0.0001
9 10 11 12 13 14 15 16
1 0.0017 0.0044 0.0034 -0.0008 -0.0336 0.0233 0.0019 -0.1972
2 0.0030 0.0033 -0.0778 0.0004 0.0709 0.0400 -0.0033 0.0717
3 0.0072 -0.0003 0.0006 -0.0052 0.0005 -0.0009 0.0069 0.0031
4 0.0086 -0.0329 0.0808 0.0013 -0.0457 -0.0282 0.0005 0.0629
5 -0.0005 0.0262 0.0475 -0.0003 -0.0317 -0.0222 0.0004 0.0327
6 -0.0549 0.0007 -0.0026 0.0003 0.0014 0.0009 -0.0042 -0.0018
7 -0.0175 -0.1788 0.0467 0.0039 0.0593 0.0278 -0.0021 -0.0524
8 -0.0060 0.1278 -0.2891 -0.0026 -0.0152 -0.0477 0.0021 0.0235
9 0.1174 0.0020 0.0007 -0.0639 -0.0013 -0.0003 0.0080 0.0011
10 0.0020 0.7320 0.0095 -0.0172 -0.1532 -0.1108 0.0033 -0.0217
11 0.0007 0.0095 0.7436 -0.0061 -0.0355 -0.3091 0.0033 -0.0858
12 -0.0639 -0.0172 -0.0061 0.1593 0.0027 0.0051 -0.0674 0.0014
13 -0.0013 -0.1532 -0.0355 0.0027 0.7522 -0.0315 -0.0178 -0.3726
14 -0.0003 -0.1108 -0.3091 0.0051 -0.0315 0.7300 -0.0051 0.0208
15 0.0080 0.0033 0.0033 -0.0674 -0.0178 -0.0051 0.1230 0.0084
16 0.0011 -0.0217 -0.0858 0.0014 -0.3726 0.0208 0.0084 0.7177
17 -0.0007 -0.0328 0.0366 0.0006 -0.0441 -0.1298 0.0019 0.0227
18 -0.0050 0.0016 0.0032 0.0006 0.0091 -0.0005 -0.0558 -0.0169
19 0.0015 -0.3360 0.0295 0.0077 -0.0391 -0.0155 0.0014 0.0053
20 -0.0011 -0.0268 -0.1107 0.0013 -0.0541 0.0015 0.0015 0.0074
21 0.0091 0.0076 -0.0001 -0.0437 0.0017 0.0005 0.0067 -0.0004
22 0.0002 0.0007 0.0003 -0.0000 0.0003 0.0033 0.0001 -0.0127
23 0.0001 0.0001 -0.0022 0.0000 0.0018 -0.0048 0.0001 0.0272
24 0.0068 0.0000 -0.0001 -0.0004 0.0003 0.0004 0.0066 0.0010
25 0.0001 -0.0044 -0.0036 0.0004 -0.0010 -0.0002 0.0000 0.0004
26 0.0001 -0.0013 0.0014 0.0001 -0.0009 0.0003 0.0000 -0.0041
27 0.0022 0.0004 -0.0000 0.0075 -0.0000 0.0001 -0.0007 0.0004
28 0.0033 0.0077 0.0158 -0.0003 -0.0006 0.0037 0.0001 -0.0012
29 0.0052 -0.0183 -0.0196 0.0007 0.0045 -0.0030 -0.0000 0.0012
30 -0.0304 -0.0005 0.0005 0.0030 0.0005 -0.0000 0.0050 -0.0001
31 0.0002 0.0116 -0.0133 -0.0001 -0.1489 0.1350 0.0020 -0.0111
32 0.0002 0.0206 -0.0192 -0.0004 0.1328 -0.2596 -0.0016 -0.0030
33 0.0051 -0.0005 0.0002 0.0044 0.0019 -0.0016 -0.0334 0.0008
34 0.0000 -0.0051 0.0023 0.0003 -0.0093 -0.0298 0.0006 -0.1165
35 -0.0000 0.0008 0.0017 0.0000 0.0015 0.0021 -0.0000 -0.1136
36 -0.0005 0.0003 0.0003 0.0080 0.0011 0.0010 0.0027 0.0030
37 -0.0001 -0.0232 -0.0518 0.0010 -0.0073 0.0031 0.0002 0.0016
38 -0.0002 0.0015 -0.0037 -0.0000 0.0006 0.0022 -0.0000 -0.0008
39 -0.0012 0.0019 0.0013 -0.0028 0.0005 0.0001 0.0025 0.0002
17 18 19 20 21 22 23 24
1 0.1381 0.0029 -0.0060 -0.0005 0.0004 -0.3464 -0.0153 0.0082
2 -0.2846 0.0002 -0.0004 0.0066 0.0000 -0.0161 -0.0605 0.0007
3 -0.0018 -0.0602 0.0001 -0.0001 -0.0012 0.0087 0.0007 -0.0321
4 -0.0188 -0.0015 0.0027 -0.0057 -0.0000 -0.0098 -0.0311 0.0013
5 -0.0593 -0.0008 0.0026 -0.0090 -0.0003 0.0022 0.0019 0.0008
6 0.0011 0.0071 0.0001 0.0003 0.0076 0.0003 0.0008 0.0008
7 0.0291 0.0005 -0.0460 0.0427 0.0011 0.0008 -0.0016 0.0003
8 -0.0158 -0.0005 0.0032 0.0044 -0.0001 -0.0027 -0.0042 -0.0002
9 -0.0007 -0.0050 0.0015 -0.0011 0.0091 0.0002 0.0001 0.0068
10 -0.0328 0.0016 -0.3360 -0.0268 0.0076 0.0007 0.0001 0.0000
11 0.0366 0.0032 0.0295 -0.1107 -0.0001 0.0003 -0.0022 -0.0001
12 0.0006 0.0006 0.0077 0.0013 -0.0437 -0.0000 0.0000 -0.0004
13 -0.0441 0.0091 -0.0391 -0.0541 0.0017 0.0003 0.0018 0.0003
14 -0.1298 -0.0005 -0.0155 0.0015 0.0005 0.0033 -0.0048 0.0004
15 0.0019 -0.0558 0.0014 0.0015 0.0067 0.0001 0.0001 0.0066
16 0.0227 -0.0169 0.0053 0.0074 -0.0004 -0.0127 0.0272 0.0010
17 0.7435 -0.0058 0.0005 -0.0097 0.0005 -0.0040 0.0070 -0.0007
18 -0.0058 0.1351 -0.0000 -0.0001 0.0048 0.0004 -0.0008 0.0008
19 0.0005 -0.0000 0.4977 0.1329 -0.0138 -0.0000 0.0007 -0.0006
20 -0.0097 -0.0001 0.1329 0.5841 -0.0087 -0.0000 0.0003 0.0001
21 0.0005 0.0048 -0.0138 -0.0087 0.0288 -0.0000 -0.0000 -0.0007
22 -0.0040 0.0004 -0.0000 -0.0000 -0.0000 0.3668 0.0175 -0.0096
23 0.0070 -0.0008 0.0007 0.0003 -0.0000 0.0175 0.0596 -0.0008
24 -0.0007 0.0008 -0.0006 0.0001 -0.0007 -0.0096 -0.0008 0.0249
25 -0.0034 0.0002 -0.0020 0.0016 0.0000 0.0006 0.0005 -0.0001
26 -0.0040 0.0002 0.0000 0.0002 -0.0000 -0.0003 0.0010 -0.0000
27 0.0001 0.0069 -0.0001 -0.0000 0.0001 -0.0001 -0.0000 -0.0040
28 0.0003 0.0000 0.0037 0.0009 -0.0002 -0.0007 -0.0017 0.0000
29 0.0002 -0.0000 -0.0000 0.0029 -0.0001 0.0001 0.0000 0.0000
30 -0.0002 -0.0003 -0.0001 0.0000 -0.0037 -0.0001 -0.0000 0.0006
31 0.0274 0.0001 0.0004 0.0012 -0.0001 -0.0008 0.0015 0.0000
32 0.0064 0.0000 0.0003 0.0021 -0.0001 -0.0003 0.0002 0.0000
33 -0.0009 0.0013 -0.0001 -0.0001 -0.0034 -0.0000 -0.0000 0.0005
34 -0.1135 0.0032 -0.0010 -0.0018 0.0000 0.0006 -0.0005 -0.0001
35 -0.2889 0.0053 -0.0004 -0.0002 0.0000 0.0003 0.0010 -0.0001
36 0.0050 -0.0371 -0.0002 0.0001 0.0002 -0.0002 -0.0001 -0.0038
37 -0.0033 0.0000 -0.0825 -0.0966 0.0030 -0.0001 0.0001 -0.0000
38 -0.0005 0.0000 -0.1532 -0.4733 0.0085 0.0001 -0.0001 -0.0000
39 -0.0003 0.0018 0.0025 0.0069 -0.0048 -0.0002 -0.0000 -0.0001
25 26 27 28 29 30 31 32
1 0.0120 0.0182 -0.0005 -0.0059 0.0001 0.0001 -0.0055 -0.0012
2 -0.0132 -0.0178 0.0003 0.0022 0.0019 0.0002 -0.0031 0.0016
3 -0.0001 -0.0003 0.0028 0.0003 0.0000 0.0068 0.0004 0.0001
4 -0.1434 0.1298 0.0017 -0.0087 0.0009 0.0012 -0.0009 -0.0012
5 0.1297 -0.2621 -0.0014 -0.0307 0.0019 0.0011 -0.0004 0.0000
6 0.0018 -0.0015 -0.0359 0.0005 -0.0000 0.0009 0.0000 0.0000
7 -0.0122 -0.0033 0.0007 -0.1138 -0.1096 0.0030 -0.0002 -0.0039
8 0.0280 0.0049 -0.0008 -0.1097 -0.2830 0.0049 -0.0031 -0.0037
9 0.0001 0.0001 0.0022 0.0033 0.0052 -0.0304 0.0002 0.0002
10 -0.0044 -0.0013 0.0004 0.0077 -0.0183 -0.0005 0.0116 0.0206
11 -0.0036 0.0014 -0.0000 0.0158 -0.0196 0.0005 -0.0133 -0.0192
12 0.0004 0.0001 0.0075 -0.0003 0.0007 0.0030 -0.0001 -0.0004
13 -0.0010 -0.0009 -0.0000 -0.0006 0.0045 0.0005 -0.1489 0.1328
14 -0.0002 0.0003 0.0001 0.0037 -0.0030 -0.0000 0.1350 -0.2596
15 0.0000 0.0000 -0.0007 0.0001 -0.0000 0.0050 0.0020 -0.0016
16 0.0004 -0.0041 0.0004 -0.0012 0.0012 -0.0001 -0.0111 -0.0030
17 -0.0034 -0.0040 0.0001 0.0003 0.0002 -0.0002 0.0274 0.0064
18 0.0002 0.0002 0.0069 0.0000 -0.0000 -0.0003 0.0001 0.0000
19 -0.0020 0.0000 -0.0001 0.0037 -0.0000 -0.0001 0.0004 0.0003
20 0.0016 0.0002 -0.0000 0.0009 0.0029 0.0000 0.0012 0.0021
21 0.0000 -0.0000 0.0001 -0.0002 -0.0001 -0.0037 -0.0001 -0.0001
22 0.0006 -0.0003 -0.0001 -0.0007 0.0001 -0.0001 -0.0008 -0.0003
23 0.0005 0.0010 -0.0000 -0.0017 0.0000 -0.0000 0.0015 0.0002
24 -0.0001 -0.0000 -0.0040 0.0000 0.0000 0.0006 0.0000 0.0000
25 0.1483 -0.1395 -0.0021 0.0012 -0.0002 -0.0002 -0.0001 0.0001
26 -0.1395 0.2763 0.0016 0.0001 0.0009 -0.0001 0.0003 0.0000
27 -0.0021 0.0016 0.0258 -0.0001 -0.0000 -0.0039 -0.0000 -0.0000
28 0.0012 0.0001 -0.0001 0.1181 0.1199 -0.0037 0.0005 0.0008
29 -0.0002 0.0009 -0.0000 0.1199 0.2997 -0.0059 -0.0007 -0.0011
30 -0.0002 -0.0001 -0.0039 -0.0037 -0.0059 0.0223 -0.0000 -0.0000
31 -0.0001 0.0003 -0.0000 0.0005 -0.0007 -0.0000 0.1537 -0.1452
32 0.0001 0.0000 -0.0000 0.0008 -0.0011 -0.0000 -0.1452 0.2720
33 -0.0001 0.0000 -0.0010 -0.0000 0.0001 0.0002 -0.0023 0.0018
34 0.0004 0.0008 -0.0000 0.0000 -0.0003 -0.0000 0.0012 0.0002
35 -0.0007 -0.0011 0.0000 -0.0001 0.0000 -0.0000 -0.0003 0.0008
36 0.0000 -0.0001 0.0002 -0.0001 -0.0001 -0.0009 -0.0002 -0.0001
37 0.0002 -0.0001 -0.0000 -0.0005 0.0023 0.0000 -0.0002 0.0002
38 0.0003 -0.0001 -0.0000 -0.0010 -0.0009 0.0000 0.0003 0.0004
39 -0.0001 0.0001 -0.0000 -0.0000 -0.0000 0.0006 -0.0001 0.0000
33 34 35 36 37 38 39
1 0.0003 0.0121 -0.0148 -0.0005 -0.0003 0.0005 -0.0004
2 -0.0000 0.0166 -0.0180 0.0004 0.0011 0.0004 -0.0000
3 0.0073 -0.0004 0.0006 0.0029 0.0000 -0.0000 0.0001
4 -0.0000 -0.0005 0.0043 0.0006 -0.0005 -0.0004 0.0001
5 0.0001 0.0039 -0.0032 0.0001 0.0004 -0.0013 0.0004
6 -0.0005 0.0002 -0.0000 0.0066 -0.0000 0.0000 -0.0007
7 0.0004 -0.0012 0.0008 -0.0001 0.0041 0.0057 -0.0001
8 0.0002 0.0001 0.0005 -0.0003 -0.0020 0.0050 -0.0001
9 0.0051 0.0000 -0.0000 -0.0005 -0.0001 -0.0002 -0.0012
10 -0.0005 -0.0051 0.0008 0.0003 -0.0232 0.0015 0.0019
11 0.0002 0.0023 0.0017 0.0003 -0.0518 -0.0037 0.0013
12 0.0044 0.0003 0.0000 0.0080 0.0010 -0.0000 -0.0028
13 0.0019 -0.0093 0.0015 0.0011 -0.0073 0.0006 0.0005
14 -0.0016 -0.0298 0.0021 0.0010 0.0031 0.0022 0.0001
15 -0.0334 0.0006 -0.0000 0.0027 0.0002 -0.0000 0.0025
16 0.0008 -0.1165 -0.1136 0.0030 0.0016 -0.0008 0.0002
17 -0.0009 -0.1135 -0.2889 0.0050 -0.0033 -0.0005 -0.0003
18 0.0013 0.0032 0.0053 -0.0371 0.0000 0.0000 0.0018
19 -0.0001 -0.0010 -0.0004 -0.0002 -0.0825 -0.1532 0.0025
20 -0.0001 -0.0018 -0.0002 0.0001 -0.0966 -0.4733 0.0069
21 -0.0034 0.0000 0.0000 0.0002 0.0030 0.0085 -0.0048
22 -0.0000 0.0006 0.0003 -0.0002 -0.0001 0.0001 -0.0002
23 -0.0000 -0.0005 0.0010 -0.0001 0.0001 -0.0001 -0.0000
24 0.0005 -0.0001 -0.0001 -0.0038 -0.0000 -0.0000 -0.0001
25 -0.0001 0.0004 -0.0007 0.0000 0.0002 0.0003 -0.0001
26 0.0000 0.0008 -0.0011 -0.0001 -0.0001 -0.0001 0.0001
27 -0.0010 -0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000
28 -0.0000 0.0000 -0.0001 -0.0001 -0.0005 -0.0010 -0.0000
29 0.0001 -0.0003 0.0000 -0.0001 0.0023 -0.0009 -0.0000
30 0.0002 -0.0000 -0.0000 -0.0009 0.0000 0.0000 0.0006
31 -0.0023 0.0012 -0.0003 -0.0002 -0.0002 0.0003 -0.0001
32 0.0018 0.0002 0.0008 -0.0001 0.0002 0.0004 0.0000
33 0.0244 -0.0001 -0.0000 -0.0043 -0.0000 -0.0000 -0.0007
34 -0.0001 0.1198 0.1222 -0.0037 -0.0007 -0.0000 -0.0001
35 -0.0000 0.1222 0.3050 -0.0059 0.0001 0.0001 -0.0001
36 -0.0043 -0.0037 -0.0059 0.0264 0.0000 -0.0000 -0.0003
37 -0.0000 -0.0007 0.0001 0.0000 0.1095 0.1465 -0.0042
38 -0.0000 -0.0000 0.0001 -0.0000 0.1465 0.4721 -0.0083
39 -0.0007 -0.0001 -0.0001 -0.0003 -0.0042 -0.0083 0.0055
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.0002 [ 0.0010]
d_dipole_x/ = 0.0363 [ 0.1745]
d_dipole_x/ = -0.0150 [ -0.0718]
d_dipole_x/ = 0.1157 [ 0.5555]
d_dipole_x/ = -0.0690 [ -0.3313]
d_dipole_x/ = 0.0194 [ 0.0933]
d_dipole_x/ = -0.2903 [ -1.3943]
d_dipole_x/ = 0.2806 [ 1.3477]
d_dipole_x/ = 0.0187 [ 0.0898]
d_dipole_x/ = 1.4761 [ 7.0901]
d_dipole_x/ = 0.0819 [ 0.3934]
d_dipole_x/ = -0.0586 [ -0.2816]
d_dipole_x/ = -0.2583 [ -1.2405]
d_dipole_x/ = -0.2864 [ -1.3756]
d_dipole_x/ = 0.0363 [ 0.1744]
d_dipole_x/ = 0.1495 [ 0.7182]
d_dipole_x/ = 0.0442 [ 0.2125]
d_dipole_x/ = 0.0102 [ 0.0490]
d_dipole_x/ = -1.5306 [ -7.3518]
d_dipole_x/ = -0.0706 [ -0.3390]
d_dipole_x/ = 0.0436 [ 0.2092]
d_dipole_x/ = -0.1008 [ -0.4841]
d_dipole_x/ = 0.0143 [ 0.0687]
d_dipole_x/ = -0.0138 [ -0.0665]
d_dipole_x/ = 0.0068 [ 0.0325]
d_dipole_x/ = 0.0799 [ 0.3837]
d_dipole_x/ = -0.0018 [ -0.0087]
d_dipole_x/ = -0.0208 [ -0.0997]
d_dipole_x/ = -0.0843 [ -0.4048]
d_dipole_x/ = -0.0005 [ -0.0026]
d_dipole_x/ = 0.0099 [ 0.0478]
d_dipole_x/ = 0.0611 [ 0.2935]
d_dipole_x/ = -0.0004 [ -0.0019]
d_dipole_x/ = 0.0256 [ 0.1232]
d_dipole_x/ = -0.0690 [ -0.3316]
d_dipole_x/ = -0.0048 [ -0.0228]
d_dipole_x/ = 0.3713 [ 1.7835]
d_dipole_x/ = 0.0106 [ 0.0508]
d_dipole_x/ = -0.0194 [ -0.0931]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0033 [ 0.0156]
d_dipole_y/ = -0.2742 [ -1.3172]
d_dipole_y/ = 0.0128 [ 0.0615]
d_dipole_y/ = 0.1043 [ 0.5009]
d_dipole_y/ = 0.1678 [ 0.8062]
d_dipole_y/ = 0.0123 [ 0.0589]
d_dipole_y/ = -0.0647 [ -0.3105]
d_dipole_y/ = 0.0265 [ 0.1275]
d_dipole_y/ = -0.0122 [ -0.0587]
d_dipole_y/ = 0.1181 [ 0.5671]
d_dipole_y/ = 0.0640 [ 0.3072]
d_dipole_y/ = 0.0024 [ 0.0116]
d_dipole_y/ = 0.0086 [ 0.0413]
d_dipole_y/ = 0.0002 [ 0.0008]
d_dipole_y/ = 0.0147 [ 0.0707]
d_dipole_y/ = -0.0784 [ -0.3766]
d_dipole_y/ = 0.1729 [ 0.8304]
d_dipole_y/ = -0.0135 [ -0.0650]
d_dipole_y/ = -0.0977 [ -0.4694]
d_dipole_y/ = -0.1610 [ -0.7735]
d_dipole_y/ = -0.0014 [ -0.0066]
d_dipole_y/ = -0.0097 [ -0.0466]
d_dipole_y/ = 0.0713 [ 0.3424]
d_dipole_y/ = -0.0002 [ -0.0010]
d_dipole_y/ = 0.0863 [ 0.4147]
d_dipole_y/ = -0.0546 [ -0.2625]
d_dipole_y/ = 0.0037 [ 0.0176]
d_dipole_y/ = -0.1123 [ -0.5396]
d_dipole_y/ = -0.0557 [ -0.2674]
d_dipole_y/ = -0.0082 [ -0.0396]
d_dipole_y/ = 0.0819 [ 0.3933]
d_dipole_y/ = -0.0090 [ -0.0432]
d_dipole_y/ = 0.0041 [ 0.0199]
d_dipole_y/ = -0.0796 [ -0.3823]
d_dipole_y/ = -0.0691 [ -0.3321]
d_dipole_y/ = -0.0080 [ -0.0386]
d_dipole_y/ = 0.0630 [ 0.3027]
d_dipole_y/ = 0.1333 [ 0.6403]
d_dipole_y/ = 0.0017 [ 0.0081]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0044 [ -0.0214]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = -0.1517 [ -0.7287]
d_dipole_z/ = -0.0068 [ -0.0328]
d_dipole_z/ = -0.0005 [ -0.0026]
d_dipole_z/ = -0.0946 [ -0.4545]
d_dipole_z/ = 0.0029 [ 0.0140]
d_dipole_z/ = -0.0097 [ -0.0465]
d_dipole_z/ = -0.1936 [ -0.9298]
d_dipole_z/ = -0.0364 [ -0.1747]
d_dipole_z/ = -0.0012 [ -0.0059]
d_dipole_z/ = 0.1672 [ 0.8029]
d_dipole_z/ = 0.0021 [ 0.0103]
d_dipole_z/ = 0.0062 [ 0.0299]
d_dipole_z/ = -0.1688 [ -0.8109]
d_dipole_z/ = -0.0062 [ -0.0300]
d_dipole_z/ = -0.0037 [ -0.0176]
d_dipole_z/ = -0.0970 [ -0.4659]
d_dipole_z/ = 0.0313 [ 0.1502]
d_dipole_z/ = -0.0004 [ -0.0019]
d_dipole_z/ = -0.3971 [ -1.9075]
d_dipole_z/ = 0.0064 [ 0.0307]
d_dipole_z/ = 0.0002 [ 0.0009]
d_dipole_z/ = 0.1294 [ 0.6216]
d_dipole_z/ = 0.0024 [ 0.0113]
d_dipole_z/ = -0.0006 [ -0.0030]
d_dipole_z/ = 0.1154 [ 0.5543]
d_dipole_z/ = 0.0053 [ 0.0252]
d_dipole_z/ = 0.0040 [ 0.0191]
d_dipole_z/ = 0.1309 [ 0.6289]
d_dipole_z/ = 0.0028 [ 0.0134]
d_dipole_z/ = -0.0004 [ -0.0017]
d_dipole_z/ = 0.1332 [ 0.6399]
d_dipole_z/ = 0.0033 [ 0.0158]
d_dipole_z/ = 0.0035 [ 0.0170]
d_dipole_z/ = 0.1157 [ 0.5556]
d_dipole_z/ = -0.0012 [ -0.0057]
d_dipole_z/ = 0.0017 [ 0.0081]
d_dipole_z/ = 0.3445 [ 1.6548]
triangle hessian written to /Users/bylaska/Projects/Work/RUNARROWS/dft-pbe0-C6H6O1-74109.hess
derivative dipole written to /Users/bylaska/Projects/Work/RUNARROWS/dft-pbe0-C6H6O1-74109.fd_ddipole
Deleting state for dft with suffix hess
/Users/bylaska/Projects/Work/RUNARROWS/dft-pbe0-C6H6O1-74109.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 -3.4912995D+00 -2.0599402D-01 9.6514206D-02 1.2000000D+01
C 2 -2.2920557D+00 2.1329428D+00 4.3222371D-02 1.2000000D+01
C 3 3.3294075D-01 2.2885066D+00 -2.9388027D-02 1.2000000D+01
C 4 1.7771792D+00 8.2198930D-02 -4.8935863D-02 1.2000000D+01
C 5 5.8769318D-01 -2.2717625D+00 4.1432422D-03 1.2000000D+01
C 6 -2.0329361D+00 -2.4003774D+00 7.6363464D-02 1.2000000D+01
O 7 4.3447061D+00 1.0811914D-01 -1.1875599D-01 1.5994910D+01
H 8 -5.5393510D+00 -3.2054761D-01 1.5324404D-01 1.0078250D+00
H 9 -3.4004511D+00 3.8619841D+00 5.7874803D-02 1.0078250D+00
H 10 1.2614987D+00 4.1247565D+00 -7.1121518D-02 1.0078250D+00
H 11 1.7453913D+00 -3.9654411D+00 -1.2457201D-02 1.0078250D+00
H 12 -2.9462070D+00 -4.2396585D+00 1.1734389D-01 1.0078250D+00
H 13 4.9137118D+00 1.8431280D+00 -1.5015463D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 6.37014D+01
2 5.76481D-01 5.77523D+01
3 -1.47974D+00 -4.67848D-01 1.03628D+01
4 -1.46873D+01 -5.17507D+00 3.09541D-01 5.96834D+01
5 -1.07274D+01 -2.60247D+01 4.77978D-01 -1.93419D+00 6.19316D+01
6 4.13914D-01 3.16352D-01 -5.00595D+00 -1.39230D+00 -4.54558D-01 1.10720D+01
7 -1.90972D+00 -6.55411D+00 1.26470D-01 -3.02825D+01 1.57416D+00 6.84943D-01 6.06654D+01
8 -2.43037D+00 2.24812D+00 5.14851D-02 -3.85871D+00 -1.05353D+01 1.58170D-01 2.12428D+00 6.07593D+01
9 1.40267D-01 2.50608D-01 6.00469D-01 7.17611D-01 -3.87010D-02 -4.57247D+00 -1.45936D+00 -4.97844D-01 9.78592D+00
10 3.66604D-01 2.73532D-01 -2.41982D-02 -2.74016D+00 2.18220D+00 5.55505D-02 -1.48966D+01 1.06529D+01 1.65213D-01 6.10027D+01
11 2.83051D-01 -6.48310D+00 4.59402D-02 6.73324D+00 3.95511D+00 -2.17539D-01 3.89263D+00 -2.40957D+01 6.22751D-02 7.92561D-01
12 -7.08070D-02 3.17986D-02 -4.31356D-01 1.12331D-01 -2.53033D-02 2.33752D-02 3.21033D-01 -2.18253D-01 -5.32464D+00 -1.43512D+00
13 -2.80362D+00 5.90833D+00 3.95111D-02 -3.80834D+00 -2.64126D+00 1.17164D-01 4.94096D+00 -1.26384D+00 -1.05107D-01 -1.27691D+01
14 1.94183D+00 3.32953D+00 -7.70954D-02 -2.35034D+00 -1.84804D+00 7.70022D-02 2.31606D+00 -3.97301D+00 -2.18083D-02 -9.23422D+00
15 1.60753D-01 -2.72759D-01 5.78591D-01 3.79011D-02 3.14220D-02 -3.52050D-01 -1.75634D-01 1.70863D-01 6.63622D-01 2.71904D-01
16 -1.64313D+01 5.97437D+00 2.57544D-01 5.24498D+00 2.72821D+00 -1.50297D-01 -4.36670D+00 1.95501D+00 8.97276D-02 -1.80674D+00
17 1.15064D+01 -2.37178D+01 -1.46710D-01 -1.56377D+00 -4.94056D+00 9.14490D-02 2.42317D+00 -1.32007D+00 -5.78101D-02 -2.73314D+00
18 2.42651D-01 1.41815D-02 -5.02072D+00 -1.23257D-01 -7.05592D-02 5.88838D-01 4.45878D-02 -3.90891D-02 -4.15244D-01 1.31872D-01
19 -4.33090D-01 -2.57358D-02 9.60908D-03 1.93535D-01 1.87777D-01 8.12444D-03 -3.31990D+00 2.27803D-01 1.05900D-01 -2.42524D+01
20 -3.45187D-02 4.77483D-01 -4.04705D-03 -4.13079D-01 -6.51341D-01 2.19961D-02 3.08096D+00 3.21093D-01 -8.05113D-02 -1.93740D+00
21 2.95233D-02 5.74074D-04 -8.50547D-02 -2.02912D-03 -2.23331D-02 5.51123D-01 7.97967D-02 -5.94011D-03 6.57432D-01 5.48600D-01
22 -9.96107D+01 -4.61866D+00 2.50148D+00 -2.83002D+00 6.27903D-01 7.83642D-02 2.20612D-01 -7.77207D-01 5.45802D-02 1.92824D-01
23 -4.40099D+00 -1.74068D+01 1.92574D-01 -8.93876D+00 5.56587D-01 2.39936D-01 -4.67800D-01 -1.20152D+00 4.08504D-02 2.50542D-02
24 2.36220D+00 1.95207D-01 -9.23419D+00 3.84049D-01 2.43031D-01 2.36901D-01 9.02747D-02 -5.25929D-02 1.95589D+00 7.83113D-03
25 3.45753D+00 -3.78419D+00 -3.79402D-02 -4.12292D+01 3.73049D+01 5.05351D-01 -3.51515D+00 8.05450D+00 4.10421D-02 -1.27397D+00
26 5.24164D+00 -5.11900D+00 -8.92241D-02 3.73281D+01 -7.53559D+01 -4.32850D-01 -9.40627D-01 1.41222D+00 1.87472D-02 -3.61138D-01
27 -1.51970D-01 8.32205D-02 8.18426D-01 4.88309D-01 -4.01101D-01 -1.03373D+01 2.06520D-01 -2.34038D-01 6.33763D-01 1.14141D-01
28 -1.70974D+00 6.43436D-01 9.42663D-02 -2.50668D+00 -8.82778D+00 1.53893D-01 -3.27312D+01 -3.15582D+01 9.36554D-01 2.22767D+00
29 2.09229D-02 5.55081D-01 1.23066D-02 2.55624D-01 5.49881D-01 -9.48053D-03 -3.15241D+01 -8.13895D+01 1.50955D+00 -5.25879D+00
30 4.27753D-02 6.74508D-02 1.96334D+00 3.41559D-01 3.22552D-01 2.49652D-01 8.69021D-01 1.40899D+00 -8.73192D+00 -1.50403D-01
31 -1.56745D+00 -8.90215D-01 1.07441D-01 -2.62591D-01 -1.08805D-01 4.22120D-03 -5.45605D-02 -8.96398D-01 4.94185D-02 3.32554D+00
32 -3.47643D-01 4.55090D-01 2.38577D-02 -3.53799D-01 5.02434D-03 8.27558D-03 -1.12915D+00 -1.07178D+00 5.31271D-02 5.92164D+00
33 7.98815D-02 -9.32995D-04 2.09283D+00 -9.87825D-03 3.29074D-02 -1.37477D-01 1.03658D-01 5.42691D-02 1.46107D+00 -1.52751D-01
34 3.47251D+00 4.78438D+00 -1.14049D-01 -1.42140D-01 1.11102D+00 4.52094D-02 -3.38187D-01 2.00820D-02 5.17870D-03 -1.47350D+00
35 -4.25374D+00 -5.18014D+00 1.68526D-01 1.22760D+00 -9.21187D-01 -8.49230D-03 2.19254D-01 1.49931D-01 -8.54526D-03 2.37153D-01
36 -1.33013D-01 1.15919D-01 8.25187D-01 1.74447D-01 3.24742D-02 1.88607D+00 -4.28002D-02 -9.28997D-02 -1.41855D-01 9.17337D-02
37 -7.93792D-02 3.09277D-01 3.30762D-04 -1.40531D-01 1.12457D-01 -2.52065D-03 1.16498D+00 -5.72393D-01 -3.55751D-02 -6.67695D+00
38 1.30489D-01 1.05626D-01 -4.15092D-03 -1.27813D-01 -3.84770D-01 4.96355D-03 1.63545D+00 1.42438D+00 -6.01893D-02 4.36906D-01
39 -1.11174D-01 -1.20131D-02 3.54370D-02 3.93417D-02 1.17153D-01 -1.87305D-01 -1.83538D-02 -4.18985D-02 -3.31914D-01 5.58920D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 6.19655D+01
12 -5.06621D-01 1.32757D+01
13 -2.96014D+00 2.21104D-01 6.26851D+01
14 -2.57615D+01 4.29008D-01 -2.62142D+00 6.08365D+01
15 2.74112D-01 -5.61690D+00 -1.48315D+00 -4.29135D-01 1.02524D+01
16 -7.14638D+00 1.13887D-01 -3.10505D+01 1.73653D+00 7.01770D-01 5.98106D+01
17 3.04912D+00 4.76967D-02 -3.67520D+00 -1.08146D+01 1.54351D-01 1.89395D+00 6.19614D+01
18 2.69081D-01 4.85491D-02 7.61041D-01 -4.35945D-02 -4.64781D+00 -1.40581D+00 -4.79758D-01 1.12583D+01
19 2.12822D+00 5.53106D-01 -2.82441D+00 -1.11845D+00 9.97865D-02 3.80911D-01 3.38403D-02 -1.10063D-03 3.11179D+01
20 -7.98854D+00 9.65825D-02 -3.90511D+00 1.07405D-01 1.09311D-01 5.37006D-01 -6.96793D-01 -5.33010D-03 8.31114D+00 3.65199D+01
21 -7.90836D-03 -3.15348D+00 1.25352D-01 3.30135D-02 4.82992D-01 -3.03891D-02 3.25954D-02 3.44369D-01 -8.62064D-01 -5.44577D-01
22 7.70204D-02 -9.18400D-03 7.19260D-02 9.54522D-01 4.13399D-02 -3.65958D+00 -1.15601D+00 1.16571D-01 -4.98918D-03 -8.88820D-03
23 -6.29887D-01 3.85091D-03 5.22208D-01 -1.39017D+00 1.47657D-02 7.81208D+00 2.02538D+00 -2.28168D-01 1.74339D-01 6.59850D-02
24 -4.15642D-02 -1.16481D-01 1.00143D-01 1.23717D-01 1.88386D+00 2.73353D-01 -2.14539D-01 2.39238D-01 -1.54290D-01 3.41607D-02
25 -1.04248D+00 1.02655D-01 -2.77902D-01 -6.74844D-02 2.90190D-03 1.07468D-01 -9.74467D-01 5.91701D-02 -5.03537D-01 3.98410D-01
26 4.13400D-01 2.55508D-02 -2.60435D-01 8.06200D-02 4.58257D-03 -1.17698D+00 -1.15588D+00 5.98531D-02 1.20961D-02 3.77611D-02
27 -1.34708D-02 2.16770D+00 -5.88507D-03 4.04140D-02 -1.96948D-01 1.15924D-01 4.30051D-02 1.97285D+00 -2.58341D-02 -2.69506D-03
28 4.53985D+00 -7.80486D-02 -1.66951D-01 1.07212D+00 3.42843D-02 -3.58494D-01 9.07311D-02 6.12106D-03 9.23916D-01 2.20974D-01
29 -5.62332D+00 2.00880D-01 1.28302D+00 -8.76156D-01 -1.39947D-02 3.46727D-01 6.92510D-02 -1.09655D-02 -1.22488D-02 7.15806D-01
30 1.45595D-01 8.60543D-01 1.45701D-01 -1.08077D-02 1.43516D+00 -3.87393D-02 -7.18688D-02 -9.69803D-02 -2.17325D-02 6.49803D-03
31 -3.82338D+00 -2.25270D-02 -4.28273D+01 3.88322D+01 5.61650D-01 -3.19399D+00 7.88948D+00 2.76315D-02 1.10595D-01 2.89984D-01
32 -5.51154D+00 -1.01143D-01 3.81924D+01 -7.46618D+01 -4.66684D-01 -8.71369D-01 1.83510D+00 1.10251D-02 7.00877D-02 5.30913D-01
33 6.11660D-02 1.26792D+00 5.39577D-01 -4.45885D-01 -9.61660D+00 2.20671D-01 -2.47064D-01 3.86738D-01 -2.73218D-02 -1.55067D-02
34 6.68923D-01 9.64419D-02 -2.67064D+00 -8.55729D+00 1.69446D-01 -3.34972D+01 -3.26298D+01 9.07355D-01 -2.56768D-01 -4.36848D-01
35 4.81075D-01 9.70743D-03 4.20703D-01 6.14986D-01 -9.71286D-03 -3.26790D+01 -8.30635D+01 1.52487D+00 -9.90013D-02 -3.93810D-02
36 7.67089D-02 2.29729D+00 3.13210D-01 2.88875D-01 7.79940D-01 8.75781D-01 1.44213D+00 -1.06766D+01 -6.00894D-02 3.19615D-02
37 -1.48839D+01 2.95672D-01 -2.08836D+00 8.95877D-01 6.87126D-02 4.67208D-01 -9.53386D-01 9.36123D-03 -2.05536D+01 -2.40566D+01
38 -1.06993D+00 -9.65433D-03 1.74414D-01 6.28670D-01 -3.57789D-03 -2.37378D-01 -1.47116D-01 1.22441D-02 -3.81692D+01 -1.17893D+02
39 3.86628D-01 -8.03756D-01 1.47211D-01 3.82984D-02 7.22633D-01 4.78135D-02 -8.36969D-02 5.11899D-01 6.16305D-01 1.71553D+00
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 1.79815D+00
22 -5.02961D-03 3.63909D+02
23 -6.96566D-03 1.73419D+01 5.91264D+01
24 -1.85210D-01 -9.56486D+00 -7.89643D-01 2.47261D+01
25 1.05507D-02 5.72979D-01 4.65731D-01 -1.25790D-01 1.47112D+02
26 -5.00336D-04 -2.94882D-01 1.00686D+00 -3.61823D-02 -1.38372D+02 2.74138D+02
27 2.12844D-02 -1.42790D-01 -1.88084D-02 -3.92919D+00 -2.09538D+00 1.58082D+00 2.56063D+01
28 -5.25697D-02 -6.45135D-01 -1.71932D+00 4.92565D-02 1.15316D+00 1.16905D-01 -1.38777D-01 1.17214D+02
29 -1.45566D-02 1.25407D-01 1.23488D-02 2.05750D-03 -2.31007D-01 9.23061D-01 -3.76054D-02 1.18989D+02 2.97397D+02
30 -9.32983D-01 -6.70815D-02 -1.25268D-02 6.01649D-01 -2.05696D-01 -1.43767D-01 -3.91893D+00 -3.70104D+00 -5.82316D+00 2.21453D+01
31 -2.84863D-02 -7.80665D-01 1.51144D+00 2.23981D-02 -6.04284D-02 3.44194D-01 -2.70809D-02 4.65383D-01 -7.14625D-01 -1.03765D-03
32 -1.40492D-02 -2.86880D-01 2.20278D-01 1.05673D-02 7.22022D-02 4.63300D-02 -1.07009D-02 8.04914D-01 -1.11233D+00 -1.02413D-02
33 -8.35685D-01 -1.14629D-02 -1.38135D-02 5.26028D-01 -6.66263D-02 3.65404D-02 -9.56836D-01 -2.32052D-02 7.45424D-02 1.77730D-01
34 1.19389D-02 5.81769D-01 -5.27199D-01 -1.12337D-01 4.08049D-01 8.41991D-01 -1.26297D-02 3.01797D-02 -2.48563D-01 -2.39015D-02
35 3.39698D-03 2.87121D-01 9.77390D-01 -4.96600D-02 -7.43731D-01 -1.10060D+00 3.20184D-02 -9.88475D-02 1.93498D-02 -5.77086D-03
36 4.25038D-02 -1.58936D-01 -1.38808D-01 -3.73866D+00 2.03686D-03 -1.18728D-01 2.11397D-01 -8.45780D-02 -1.26036D-01 -9.39485D-01
37 7.48205D-01 -1.33882D-01 1.46318D-01 -1.96849D-04 1.83009D-01 -9.28840D-02 -4.97474D-03 -5.38801D-01 2.30733D+00 9.68486D-03
38 2.10975D+00 9.21495D-02 -8.46817D-02 -2.51506D-03 3.17033D-01 -1.28417D-01 -7.66044D-03 -1.02640D+00 -9.29753D-01 4.20800D-02
39 -1.18949D+00 -1.53308D-01 -1.49451D-02 -1.04292D-01 -1.06860D-01 5.79319D-02 -4.04716D-02 -4.34845D-02 -4.61663D-02 5.56875D-01
31 32 33 34 35 36 37 38 39
----- ----- ----- ----- -----
31 1.52474D+02
32 -1.44047D+02 2.69938D+02
33 -2.25773D+00 1.80170D+00 2.41736D+01
34 1.18279D+00 1.79401D-01 -1.48769D-01 1.18855D+02
35 -2.64185D-01 8.21226D-01 -3.77528D-02 1.21206D+02 3.02679D+02
36 -2.25236D-01 -1.28274D-01 -4.24243D+00 -3.65174D+00 -5.84457D+00 2.61640D+01
37 -1.70330D-01 1.95818D-01 -1.43139D-02 -6.87186D-01 8.17889D-02 1.08240D-02 1.08601D+02
38 2.80817D-01 3.70516D-01 -1.64294D-02 -2.18482D-02 7.28520D-02 -2.30992D-03 1.45375D+02 4.68440D+02
39 -1.23210D-01 1.13892D-02 -6.52388D-01 -7.43846D-02 -6.81155D-02 -2.67906D-01 -4.19273D+00 -8.18991D+00 5.42979D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -44.88 -19.66 -15.85 12.11 43.21 47.93
1 -0.05454 -0.02301 -0.05483 -0.03675 -0.03744 -0.03782
2 -0.09959 0.04887 0.05846 -0.04247 0.01664 0.07272
3 -0.05643 -0.05759 0.10468 0.06514 -0.02934 -0.07822
4 -0.08905 -0.04746 -0.03364 -0.05784 -0.02189 0.01363
5 -0.08152 0.06174 0.04737 -0.03111 0.00673 0.04888
6 -0.03590 -0.04576 0.07543 0.08969 -0.13003 0.00294
7 -0.09086 -0.04859 -0.03421 -0.05842 -0.02011 0.01820
8 -0.04272 0.08958 0.02194 -0.00666 -0.01410 -0.00569
9 -0.02915 -0.01798 0.00057 0.10723 -0.10826 0.05389
10 -0.05901 -0.02443 -0.05609 -0.03783 -0.03392 -0.02898
11 -0.02203 0.10535 0.00820 0.00629 -0.02383 -0.03599
12 -0.04618 0.00175 -0.04517 0.09951 0.01609 0.02476
13 -0.02460 0.00076 -0.07710 -0.01709 -0.04911 -0.08041
14 -0.03964 0.09247 0.01958 -0.00460 -0.01351 -0.01208
15 -0.07091 -0.01128 -0.01479 0.07144 0.11672 -0.05579
16 -0.02247 0.00111 -0.07628 -0.01620 -0.05063 -0.08441
17 -0.07815 0.06416 0.04454 -0.02869 0.00632 0.04176
18 -0.07349 -0.04160 0.05892 0.05568 0.09361 -0.10720
19 -0.05953 -0.02416 -0.05820 -0.03750 -0.03330 -0.02741
20 0.01538 0.13391 -0.01501 0.02984 -0.04286 -0.08946
21 -0.04094 0.03010 -0.11910 0.11714 0.04553 0.07566
22 -0.05296 -0.02258 -0.05443 -0.03588 -0.03886 -0.04134
23 -0.13151 0.02748 0.07758 -0.06246 0.03176 0.11490
24 -0.05783 -0.07957 0.16291 0.05401 -0.04502 -0.11619
25 -0.11479 -0.06545 -0.01646 -0.07330 -0.01117 0.05061
26 -0.09809 0.05020 0.05813 -0.04112 0.01444 0.07236
27 -0.02296 -0.05861 0.11042 0.09645 -0.22489 0.02689
28 -0.11703 -0.06850 -0.01813 -0.07480 -0.00774 0.05849
29 -0.02914 0.09971 0.01326 0.00211 -0.02213 -0.02464
30 -0.01077 -0.01179 -0.02211 0.12733 -0.18533 0.11725
31 -0.00067 0.01920 -0.09374 -0.00202 -0.05939 -0.11601
32 -0.02298 0.10498 0.00858 0.00580 -0.02150 -0.03632
33 -0.08424 0.00237 -0.04973 0.06468 0.21113 -0.07607
34 0.00375 0.01974 -0.09284 0.00028 -0.06258 -0.12421
35 -0.09157 0.05464 0.05321 -0.03730 0.01404 0.06011
36 -0.08929 -0.05224 0.08122 0.03608 0.17198 -0.16876
37 -0.08395 -0.04320 -0.04334 -0.05273 -0.02208 0.01075
38 0.02364 0.14021 -0.02007 0.03511 -0.04784 -0.10107
39 -0.02562 0.03540 -0.12834 0.13325 -0.02598 0.12582
7 8 9 10 11 12
Frequency 237.60 383.13 407.81 426.71 523.99 535.46
1 -0.00553 -0.00157 0.00458 -0.00099 -0.00469 -0.13705
2 -0.00143 0.00091 -0.04066 -0.00317 0.00172 -0.00892
3 -0.12342 0.00772 0.00065 0.00145 0.11404 -0.00322
4 -0.00118 0.00043 -0.04397 0.00060 -0.00430 -0.04475
5 -0.00002 0.00071 -0.01510 -0.00157 -0.00386 -0.06083
6 0.00079 -0.00158 -0.00660 0.12171 -0.08090 0.00439
7 0.00224 0.00099 -0.03003 -0.00631 -0.00064 -0.02050
8 -0.00000 -0.00217 0.09642 0.00258 -0.00506 -0.06294
9 0.12162 0.00651 0.00705 -0.12394 0.01133 0.00056
10 0.00122 0.00232 -0.01021 -0.00014 0.01108 0.10326
11 -0.00002 -0.00167 0.09820 0.00566 0.00059 0.00706
12 0.06289 -0.00202 0.00149 0.00439 0.17208 -0.01320
13 0.00252 -0.00071 0.02008 0.00534 -0.00132 -0.02686
14 0.00106 -0.00072 0.09354 0.00598 0.00229 0.06570
15 0.12133 -0.02161 -0.00869 0.12379 0.00572 -0.00095
16 -0.00097 -0.00098 0.04525 -0.00110 -0.00557 -0.05022
17 -0.00028 0.00033 -0.01176 -0.00282 0.00299 0.05607
18 0.00114 -0.00401 0.00572 -0.12516 -0.07492 0.00461
19 -0.00497 0.00133 -0.00463 -0.00004 0.00689 0.14206
20 -0.00054 0.00314 -0.15439 -0.00938 -0.00011 0.00401
21 -0.12525 0.07150 0.00100 0.00304 -0.04985 -0.00160
22 -0.00956 -0.00187 0.00687 -0.00069 -0.00476 -0.13675
23 -0.00283 0.00154 -0.07807 -0.00662 0.00154 -0.01233
24 -0.26759 0.01140 0.00269 0.00689 0.11514 0.00620
25 -0.00110 0.00186 -0.10408 0.00075 -0.00565 0.02797
26 0.00027 0.00186 -0.05313 -0.00280 -0.00280 -0.01332
27 -0.02218 0.00611 -0.01305 0.25937 -0.30190 0.01712
28 0.00334 0.00192 -0.09678 -0.01468 -0.01150 -0.11584
29 0.00059 -0.00128 0.12846 0.00367 -0.00498 -0.01324
30 0.16922 0.06404 0.01558 -0.24792 -0.22205 0.02072
31 0.00277 -0.00555 0.09883 0.01253 -0.01503 -0.12000
32 0.00088 -0.00335 0.14750 0.00977 -0.00485 0.00035
33 0.15770 -0.06977 -0.01926 0.23490 -0.22785 0.01760
34 -0.00136 -0.00240 0.10730 -0.00069 -0.00844 0.03113
35 -0.00073 0.00025 -0.04169 -0.00629 -0.00068 0.01529
36 -0.02441 -0.02669 0.01319 -0.26722 -0.29536 0.01942
37 -0.00749 -0.02974 0.22123 0.01199 0.00558 0.13683
38 -0.00089 -0.00506 -0.22873 -0.01450 0.00065 0.00801
39 -0.18979 -0.94488 -0.01807 -0.06249 -0.03818 0.00420
13 14 15 16 17 18
Frequency 630.47 705.98 770.06 831.87 845.79 893.32
1 -0.00206 -0.00491 0.00333 0.00252 0.07334 -0.00132
2 0.05044 -0.00067 -0.00016 0.00022 0.00407 -0.00053
3 -0.00039 -0.08952 -0.07994 -0.02063 0.00075 -0.07432
4 -0.11304 0.00335 -0.00275 -0.00212 -0.07692 -0.00075
5 0.09152 0.00105 0.00183 0.00469 0.10656 -0.00036
6 0.00202 0.11350 -0.02439 0.03630 0.00154 -0.03319
7 -0.09275 -0.00187 -0.00288 0.00012 -0.04309 0.00180
8 -0.07342 -0.00220 0.00276 0.00291 0.07024 0.00125
9 0.00270 -0.06277 -0.06636 0.09351 -0.00180 0.07885
10 0.00193 0.00329 0.00377 -0.00005 0.00766 -0.00299
11 -0.04699 0.00046 0.00051 0.00009 0.00016 -0.00026
12 -0.00062 0.09799 0.14022 -0.00235 -0.00382 -0.07106
13 0.10007 -0.00179 -0.00307 -0.00236 -0.03659 0.00288
14 -0.06469 0.00027 -0.00470 -0.00455 -0.07325 0.00004
15 -0.00212 -0.07049 -0.04872 -0.06252 0.00567 0.09224
16 0.10117 0.00317 -0.00242 -0.00391 -0.06815 0.00013
17 0.10238 0.00132 -0.00202 -0.00382 -0.11574 -0.00002
18 -0.00319 0.11046 -0.01225 -0.05696 0.00565 0.01584
19 0.00298 0.00030 0.00277 0.00505 0.12264 0.00116
20 -0.03642 -0.00041 0.00055 0.00007 0.00661 0.00011
21 0.00029 -0.00346 -0.02526 0.00359 -0.00291 0.01570
22 0.00798 -0.01212 0.01964 0.00728 0.06930 0.01290
23 -0.12711 -0.00314 0.00580 0.00091 0.00171 0.00352
24 0.00086 -0.34224 0.50850 0.15743 -0.02864 0.44412
25 -0.07031 0.00043 0.00465 -0.01484 -0.19687 0.00327
26 0.11934 0.00051 0.00299 -0.00103 0.03228 0.00022
27 0.00328 -0.03837 0.40540 -0.24147 -0.00075 0.20100
28 -0.03804 -0.01075 0.00551 -0.01688 -0.01494 -0.01146
29 -0.09969 -0.00504 0.00479 -0.00406 0.06115 -0.00296
30 0.00744 -0.37966 0.19592 -0.59241 0.01659 -0.39312
31 0.05320 -0.01005 0.00014 0.01304 -0.01182 -0.01290
32 -0.09573 -0.00271 -0.00378 0.00069 -0.06234 -0.00468
33 -0.00221 -0.33630 0.06568 0.44730 -0.01790 -0.51776
34 0.05143 0.00128 0.00051 0.00187 -0.19450 -0.00431
35 0.12731 -0.00058 0.00448 0.00307 -0.05610 -0.00042
36 -0.00414 -0.01584 0.33811 0.37749 -0.01897 -0.09821
37 0.01976 0.00021 -0.00013 0.00312 0.09992 0.00129
38 -0.04110 -0.00057 0.00160 -0.00023 0.01669 0.00008
39 0.00126 -0.01371 -0.02501 -0.05442 -0.00443 0.01560
19 20 21 22 23 24
Frequency 962.69 989.49 1019.33 1068.03 1108.71 1189.80
1 0.00054 -0.00174 -0.13126 -0.12258 -0.01453 0.00058
2 0.00136 -0.00022 -0.00527 0.00557 -0.06951 0.05605
3 0.02990 -0.07106 0.00498 0.00198 0.00092 -0.00059
4 -0.00190 0.00189 0.01345 -0.01494 -0.04687 -0.02326
5 -0.00033 -0.00180 -0.03734 0.10045 0.06068 -0.01616
6 -0.09850 0.04715 -0.00114 -0.00023 0.00031 0.00080
7 0.00019 0.00001 0.05588 0.03833 0.08096 -0.01338
8 -0.00108 0.00259 0.15342 -0.02808 0.04642 -0.01020
9 0.04714 -0.00892 -0.00287 -0.00145 -0.00247 0.00065
10 0.00039 -0.00043 -0.01004 0.00092 0.00903 0.01170
11 0.00119 0.00043 0.00087 0.00650 -0.04289 0.00960
12 0.01320 -0.00711 0.00031 0.00078 0.00028 -0.00057
13 -0.00090 0.00010 0.07224 0.05479 -0.06841 0.00145
14 -0.00028 -0.00294 -0.14984 0.01706 0.04121 -0.01297
15 -0.06339 -0.04040 -0.00024 -0.00245 0.00131 0.00003
16 0.00087 0.00205 0.00842 -0.01048 0.04030 0.03687
17 -0.00104 0.00247 0.03609 -0.11683 0.02643 -0.02957
18 0.06755 0.08681 -0.00132 0.00130 -0.00117 -0.00073
19 0.00022 -0.00014 0.00384 -0.01322 0.00150 -0.01117
20 -0.00021 0.00003 0.00289 0.00037 -0.00085 0.00327
21 -0.00173 -0.00205 -0.00013 0.00004 -0.00010 0.00026
22 -0.00565 0.01322 -0.13548 -0.13651 0.00257 -0.03372
23 -0.00077 0.00361 -0.00433 0.06806 -0.40438 0.65944
24 -0.19050 0.46507 -0.00640 0.02084 0.00591 -0.00416
25 0.01854 -0.01234 -0.02591 0.21871 -0.18702 -0.29686
26 0.00642 -0.00772 -0.05606 0.25921 -0.01981 -0.19241
27 0.60456 -0.35366 0.00787 -0.01100 0.00944 0.01018
28 -0.00901 0.00056 -0.00724 0.24398 0.39480 0.06042
29 -0.00426 0.00504 0.18947 -0.12833 -0.10121 -0.04770
30 -0.28015 0.12349 -0.00402 -0.00062 -0.01513 -0.00150
31 0.01144 0.00583 0.01357 0.33366 -0.35458 -0.24229
32 0.00412 -0.00256 -0.19669 0.20138 -0.14450 -0.17812
33 0.33263 0.30539 -0.00145 -0.00777 0.01524 0.00866
34 -0.01204 -0.02021 -0.04035 0.19387 0.28839 0.43706
35 -0.00480 -0.00175 0.05411 -0.22845 -0.09239 -0.22984
36 -0.37856 -0.58624 0.00671 -0.00321 -0.01250 -0.00932
37 0.00273 0.00139 0.03076 0.01193 -0.15782 0.07765
38 -0.00121 -0.00043 -0.00704 -0.00845 0.05344 -0.02657
39 -0.01116 0.00131 -0.00103 0.00312 0.00470 -0.00111
25 26 27 28 29 30
Frequency 1204.82 1222.74 1328.69 1376.86 1411.22 1534.48
1 0.00714 0.00619 -0.01050 0.00128 0.00719 0.02728
2 -0.00809 -0.00388 0.00143 0.08320 -0.10133 -0.10276
3 -0.00030 -0.00017 0.00012 -0.00080 0.00075 0.00020
4 0.03769 -0.01329 -0.03756 0.00880 0.09838 -0.10259
5 0.04003 -0.00768 0.04958 0.00858 0.06635 0.00023
6 -0.00144 0.00058 0.00054 -0.00033 -0.00342 0.00281
7 -0.04328 0.01075 0.05953 0.06582 -0.09079 0.06087
8 0.01641 -0.04137 -0.01654 -0.03584 0.03945 0.03851
9 0.00113 -0.00005 -0.00144 -0.00147 0.00196 -0.00191
10 0.01554 0.02117 0.18477 -0.00019 0.01190 0.03641
11 0.00263 0.09368 -0.00524 -0.02514 -0.11285 -0.09133
12 -0.00051 -0.00149 -0.00526 0.00044 0.00083 -0.00034
13 -0.02605 -0.00735 0.05513 -0.07739 0.07657 -0.09176
14 -0.01422 -0.03765 0.03116 -0.05362 0.04105 -0.00804
15 0.00092 0.00075 -0.00188 0.00246 -0.00249 0.00279
16 0.02629 -0.00040 -0.03377 -0.01208 -0.10787 0.05823
17 -0.03500 -0.01789 -0.05020 0.01691 0.05732 0.04852
18 -0.00045 0.00021 0.00140 0.00016 0.00233 -0.00193
19 -0.00788 -0.05534 -0.10128 -0.01370 -0.02000 -0.02033
20 -0.00502 0.04641 -0.00949 0.02886 0.02136 0.02625
21 0.00019 0.00107 0.00268 0.00011 0.00032 0.00032
22 0.01182 0.01363 -0.01604 0.02675 0.00031 0.00408
23 -0.09621 -0.13077 -0.01517 -0.34215 0.03141 0.38711
24 0.00379 0.00116 0.00369 0.00211 0.00035 -0.00457
25 0.46734 0.12190 -0.23673 -0.25367 -0.11944 0.18726
26 0.31636 0.07826 -0.06957 -0.16063 -0.07331 0.20018
27 -0.01609 -0.00477 0.00830 0.00806 0.00404 -0.00499
28 -0.46619 0.22485 -0.24176 -0.32524 0.01069 -0.06649
29 0.22771 -0.15553 0.14682 0.15592 -0.01307 0.11707
30 0.00973 -0.00308 0.00323 0.00804 0.00084 -0.00473
31 -0.34722 -0.22939 -0.09654 0.30368 0.02370 0.17792
32 -0.23053 -0.19182 -0.07997 0.20216 0.00436 0.18480
33 0.01183 0.00571 0.00291 -0.00983 -0.00089 -0.00462
34 0.29878 -0.14605 -0.24032 0.35143 0.15815 -0.04385
35 -0.17146 0.05249 0.04488 -0.16284 -0.07495 0.11621
36 -0.00619 0.00642 0.00836 -0.00814 -0.00309 -0.00574
37 -0.04034 0.69396 -0.13891 0.28178 0.29890 0.20159
38 0.00584 -0.21112 -0.00060 -0.07562 -0.09319 -0.05536
39 0.00259 -0.01609 0.01194 -0.00738 -0.00679 -0.00515
31 32 33 34 35 36
Frequency 1563.13 1685.90 1698.29 3190.96 3214.49 3222.51
1 -0.06932 -0.03258 0.04529 0.00402 -0.04020 -0.01629
2 -0.03976 0.12146 0.06074 0.00038 -0.00287 0.00274
3 0.00218 -0.00026 -0.00175 -0.00011 0.00112 0.00042
4 0.05952 0.02061 -0.11349 -0.00903 0.01808 0.03599
5 0.08226 -0.05659 -0.06767 0.01862 -0.02577 -0.05325
6 -0.00251 -0.00008 0.00384 0.00008 -0.00027 -0.00051
7 0.05981 -0.08768 0.09887 -0.03462 -0.00720 -0.00990
8 -0.05646 0.08429 0.00859 -0.07144 -0.01275 -0.01558
9 -0.00138 0.00186 -0.00267 0.00158 0.00031 0.00041
10 -0.12002 0.04661 -0.09206 -0.00382 -0.00038 -0.00148
11 -0.03014 -0.13599 -0.07697 0.00212 0.00096 0.00089
12 0.00415 -0.00025 0.00325 0.00010 0.00001 0.00004
13 0.00528 -0.03203 0.12199 0.00053 0.00887 -0.00721
14 0.05977 0.05890 0.07801 0.00066 -0.01591 0.01404
15 -0.00099 0.00032 -0.00409 -0.00004 -0.00011 0.00006
16 0.10069 0.09383 -0.08382 -0.00113 0.02639 -0.01951
17 -0.04689 -0.08281 -0.01226 -0.00270 0.05212 -0.04043
18 -0.00270 -0.00200 0.00228 0.00006 -0.00118 0.00089
19 0.03062 -0.01387 0.01052 0.00043 0.00026 0.00021
20 0.01337 0.01722 0.01185 -0.00035 -0.00022 -0.00023
21 -0.00102 0.00017 -0.00031 -0.00001 -0.00000 -0.00000
22 -0.09134 -0.02153 0.05829 -0.05346 0.48481 0.18986
23 0.08434 -0.13205 -0.05036 -0.00375 0.02814 0.00628
24 0.00639 0.00341 -0.00321 0.00160 -0.01371 -0.00528
25 -0.23253 0.05543 0.11703 0.13752 -0.19999 -0.39716
26 -0.09390 -0.04260 0.08112 -0.21930 0.30858 0.61549
27 0.00792 -0.00126 -0.00375 -0.00183 0.00271 0.00536
28 -0.28210 0.13676 -0.07139 0.40700 0.07084 0.08785
29 0.10153 -0.02228 0.09486 0.82112 0.14126 0.17273
30 0.00922 -0.00470 -0.00026 -0.01860 -0.00340 -0.00403
31 -0.17798 -0.04260 -0.13697 0.00190 -0.12309 0.10544
32 -0.04619 0.06240 -0.09357 -0.00553 0.18605 -0.15997
33 0.00725 0.00125 0.00469 0.00003 0.00177 -0.00139
34 -0.27594 -0.14495 0.03293 0.01565 -0.30526 0.22699
35 0.13951 0.03115 -0.07714 0.03234 -0.61198 0.45838
36 0.00722 0.00444 0.00068 -0.00093 0.01373 -0.01056
37 0.15407 0.13884 0.10887 0.00845 0.00144 0.00164
38 -0.03041 -0.04106 -0.02750 0.00429 0.00224 0.00198
39 -0.00377 -0.00240 -0.00412 -0.00039 0.00001 -0.00013
37 38 39
Frequency 3237.72 3244.40 3817.55
1 0.05991 0.03849 0.00007
2 0.00475 0.00104 0.00010
3 -0.00168 -0.00106 -0.00000
4 0.01627 0.00887 -0.00022
5 -0.02895 -0.01641 -0.00005
6 -0.00018 -0.00009 0.00001
7 -0.00469 -0.00217 0.00102
8 -0.00526 -0.00358 0.00106
9 0.00019 0.00010 -0.00004
10 0.00114 -0.00246 0.00041
11 0.00211 -0.00228 -0.00249
12 -0.00006 0.00008 0.00001
13 0.02662 -0.03673 0.00039
14 -0.04066 0.05205 0.00065
15 -0.00035 0.00055 -0.00002
16 -0.00018 0.01801 -0.00014
17 0.00890 0.03399 -0.00024
18 -0.00006 -0.00079 0.00001
19 -0.00010 0.00029 -0.02090
20 -0.00032 0.00021 -0.05651
21 0.00001 -0.00001 0.00109
22 -0.67280 -0.42249 0.00014
23 -0.03962 -0.02228 -0.00012
24 0.01881 0.01183 0.00001
25 -0.19222 -0.10639 0.00130
26 0.30462 0.17021 -0.00130
27 0.00253 0.00143 -0.00002
28 0.03253 0.01976 -0.00475
29 0.06015 0.03885 -0.00479
30 -0.00128 -0.00088 0.00015
31 -0.30949 0.40093 0.00025
32 0.46256 -0.59295 0.00061
33 0.00454 -0.00568 -0.00001
34 -0.03430 -0.18356 -0.00002
35 -0.07993 -0.36969 0.00076
36 0.00160 0.00830 -0.00000
37 -0.00002 0.00201 0.31628
38 0.00120 0.00084 0.91331
39 0.00038 0.00002 -0.01694
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -44.882 || 0.044 0.016 -0.016
2 -19.661 || -0.017 -0.000 -0.007
3 -15.849 || 0.042 0.001 0.013
4 12.114 || -0.017 -0.004 0.034
5 43.208 || 0.038 -0.006 -0.113
6 47.932 || 0.076 -0.002 0.058
7 237.599 || -0.060 0.009 0.133
8 383.131 || -0.048 0.028 1.702
9 407.811 || -0.457 -0.045 0.034
10 426.713 || -0.050 -0.080 0.095
11 523.987 || 0.042 -0.025 0.403
12 535.459 || -0.136 0.056 0.050
13 630.474 || 0.038 -0.080 0.004
14 705.977 || -0.038 -0.010 0.558
15 770.058 || -0.093 -0.018 1.190
16 831.867 || -0.036 0.015 -0.022
17 845.785 || -0.591 -0.034 -0.030
18 893.321 || -0.017 0.009 -0.392
19 962.688 || 0.014 0.046 0.037
20 989.487 || -0.010 0.016 0.072
21 1019.334 || 0.119 -0.017 -0.007
22 1068.027 || 0.249 0.044 0.017
23 1108.714 || -0.323 -0.528 0.015
24 1189.795 || 0.407 -0.158 -0.007
25 1204.820 || 0.339 0.130 -0.006
26 1222.738 || 1.744 -0.064 -0.044
27 1328.685 || 1.384 0.136 -0.023
28 1376.855 || 0.655 -0.112 -0.017
29 1411.216 || 0.707 0.308 -0.019
30 1534.484 || 0.876 0.296 -0.032
31 1563.127 || -1.118 0.048 0.037
32 1685.900 || 0.885 -0.322 -0.019
33 1698.286 || -1.082 -0.285 0.028
34 3190.960 || -0.513 -0.325 0.017
35 3214.493 || 0.080 0.038 -0.003
36 3222.508 || -0.123 -0.669 0.009
37 3237.716 || 0.601 -0.286 -0.013
38 3244.404 || 0.177 0.287 -0.007
39 3817.547 || 0.787 0.737 -0.028
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -44.882 || 0.000104 0.002 0.102 0.049
2 -19.661 || 0.000014 0.000 0.014 0.007
3 -15.849 || 0.000082 0.002 0.080 0.038
4 12.114 || 0.000063 0.001 0.061 0.029
5 43.208 || 0.000615 0.014 0.599 0.287
6 47.932 || 0.000397 0.009 0.387 0.185
7 237.599 || 0.000922 0.021 0.899 0.431
8 383.131 || 0.125695 2.900 122.534 58.760
9 407.811 || 0.009204 0.212 8.972 4.303
10 426.713 || 0.000780 0.018 0.760 0.365
11 523.987 || 0.007147 0.165 6.967 3.341
12 535.459 || 0.001053 0.024 1.027 0.492
13 630.474 || 0.000340 0.008 0.331 0.159
14 705.977 || 0.013560 0.313 13.219 6.339
15 770.058 || 0.061769 1.425 60.215 28.876
16 831.867 || 0.000088 0.002 0.086 0.041
17 845.785 || 0.015223 0.351 14.840 7.116
18 893.321 || 0.006694 0.154 6.525 3.129
19 962.688 || 0.000162 0.004 0.158 0.076
20 989.487 || 0.000238 0.005 0.232 0.111
21 1019.334 || 0.000626 0.014 0.610 0.293
22 1068.027 || 0.002772 0.064 2.702 1.296
23 1108.714 || 0.016618 0.383 16.200 7.769
24 1189.795 || 0.008255 0.190 8.048 3.859
25 1204.820 || 0.005724 0.132 5.580 2.676
26 1222.738 || 0.132108 3.048 128.786 61.759
27 1328.685 || 0.083851 1.935 81.742 39.199
28 1376.855 || 0.019126 0.441 18.645 8.941
29 1411.216 || 0.025796 0.595 25.148 12.059
30 1534.484 || 0.037069 0.855 36.137 17.329
31 1563.127 || 0.054311 1.253 52.945 25.390
32 1685.900 || 0.038442 0.887 37.475 17.971
33 1698.286 || 0.054335 1.254 52.968 25.401
34 3190.960 || 0.016003 0.369 15.600 7.481
35 3214.493 || 0.000339 0.008 0.330 0.158
36 3222.508 || 0.020086 0.463 19.581 9.390
37 3237.716 || 0.019241 0.444 18.757 8.995
38 3244.404 || 0.004948 0.114 4.824 2.313
39 3817.547 || 0.050454 1.164 49.185 23.586
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:4.5162D-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 6.37166D+01
2 5.73004D-01 5.77416D+01
3 -1.47836D+00 -4.65927D-01 1.03668D+01
4 -1.46816D+01 -5.15925D+00 3.05476D-01 5.96983D+01
5 -1.07478D+01 -2.60102D+01 4.77238D-01 -1.92701D+00 6.19578D+01
6 4.16434D-01 3.20219D-01 -5.00379D+00 -1.39633D+00 -4.52259D-01 1.10710D+01
7 -1.91288D+00 -6.55378D+00 1.33093D-01 -3.02808D+01 1.56941D+00 6.91755D-01 6.06530D+01
8 -2.43343D+00 2.23997D+00 5.93227D-02 -3.85647D+00 -1.05400D+01 1.73814D-01 2.11940D+00 6.07500D+01
9 1.38742D-01 2.41646D-01 6.03970D-01 7.09859D-01 -4.50523D-02 -4.57211D+00 -1.45999D+00 -4.90350D-01 9.78326D+00
10 3.66168D-01 2.80928D-01 -2.08957D-02 -2.74435D+00 2.17229D+00 6.18744D-02 -1.49100D+01 1.06538D+01 1.72663D-01 6.09884D+01
11 2.89325D-01 -6.45967D+00 3.61443D-02 6.75225D+00 3.96705D+00 -2.24120D-01 3.90860D+00 -2.40960D+01 5.29182D-02 8.01999D-01
12 -7.85540D-02 2.76451D-02 -4.29419D-01 9.78658D-02 -2.27175D-02 2.39637D-02 3.09776D-01 -2.03894D-01 -5.32595D+00 -1.43050D+00
13 -2.79679D+00 5.92014D+00 3.23364D-02 -3.81986D+00 -2.65732D+00 1.08221D-01 4.92506D+00 -1.25161D+00 -1.08866D-01 -1.27811D+01
14 1.92970D+00 3.33534D+00 -7.64423D-02 -2.35377D+00 -1.84275D+00 7.48292D-02 2.30640D+00 -3.97628D+00 -2.93832D-02 -9.24212D+00
15 1.61007D-01 -2.56427D-01 5.82689D-01 4.83078D-02 4.53459D-02 -3.47840D-01 -1.61216D-01 1.74066D-01 6.63818D-01 2.84484D-01
16 -1.64380D+01 5.98464D+00 2.51763D-01 5.22180D+00 2.70858D+00 -1.57738D-01 -4.39368D+00 1.96166D+00 8.97557D-02 -1.83228D+00
17 1.15110D+01 -2.37305D+01 -1.29429D-01 -1.54145D+00 -4.93835D+00 1.12104D-01 2.43324D+00 -1.33793D+00 -5.45605D-02 -2.72020D+00
18 2.39973D-01 1.53834D-02 -5.01882D+00 -1.23330D-01 -7.22442D-02 5.91176D-01 5.17816D-02 -4.38472D-02 -4.12801D-01 1.35448D-01
19 -4.11039D-01 -2.58830D-02 1.99686D-02 2.08817D-01 1.74713D-01 2.08172D-02 -3.31301D+00 2.28049D-01 1.17593D-01 -2.42427D+01
20 -4.21291D-02 4.97920D-01 -5.99566D-03 -4.23585D-01 -6.50737D-01 1.78832D-02 3.07227D+00 3.27862D-01 -8.57724D-02 -1.94705D+00
21 2.30642D-02 -3.57714D-05 -8.36576D-02 -4.26053D-03 -1.84474D-02 5.53896D-01 7.77923D-02 -2.45345D-03 6.56772D-01 5.58550D-01
22 -9.95627D+01 -4.61556D+00 2.51843D+00 -2.81292D+00 5.68647D-01 1.00166D-01 2.08898D-01 -7.78666D-01 7.29563D-02 1.86939D-01
23 -4.41789D+00 -1.74322D+01 2.02274D-01 -8.83951D+00 6.46751D-01 2.77213D-01 -4.35880D-01 -1.24824D+00 2.48132D-02 6.12073D-02
24 2.35502D+00 1.85769D-01 -9.23311D+00 3.46065D-01 2.18868D-01 2.32859D-01 9.84586D-02 -3.59809D-02 1.96736D+00 -8.08681D-03
25 3.47137D+00 -3.79800D+00 -3.22551D-02 -4.11872D+01 3.73089D+01 5.34879D-01 -3.53314D+00 8.04312D+00 5.34492D-02 -1.28655D+00
26 5.21146D+00 -5.13561D+00 -7.85595D-02 3.73869D+01 -7.52994D+01 -4.03113D-01 -9.32962D-01 1.36634D+00 2.38038D-03 -3.51641D-01
27 -1.42459D-01 5.72015D-02 8.21176D-01 4.44064D-01 -4.26863D-01 -1.03479D+01 2.08265D-01 -1.71550D-01 6.33804D-01 1.24262D-01
28 -1.69379D+00 6.04866D-01 1.01076D-01 -2.45635D+00 -8.84417D+00 1.82322D-01 -3.27434D+01 -3.15974D+01 9.44767D-01 2.22000D+00
29 1.15726D-02 5.79220D-01 2.53249D-02 2.67780D-01 5.59075D-01 5.47856D-03 -3.15285D+01 -8.13983D+01 1.49865D+00 -5.25835D+00
30 2.93739D-02 3.39513D-02 1.97225D+00 2.99770D-01 3.02988D-01 2.45996D-01 8.52105D-01 1.45456D+00 -8.74391D+00 -1.28194D-01
31 -1.52398D+00 -8.29906D-01 1.14972D-01 -2.92796D-01 -1.83722D-01 -1.79302D-03 -8.69083D-02 -8.59292D-01 5.72722D-02 3.29435D+00
32 -3.61122D-01 4.80911D-01 3.44138D-02 -3.53996D-01 7.48185D-03 1.62670D-02 -1.14260D+00 -1.07774D+00 3.60251D-02 5.91469D+00
33 3.92031D-02 2.07979D-02 2.10139D+00 -1.49956D-02 5.66088D-02 -1.24147D-01 1.01728D-01 3.34209D-02 1.45754D+00 -1.41673D-01
34 3.51635D+00 4.83292D+00 -1.06989D-01 -1.78142D-01 1.01956D+00 3.85245D-02 -3.73837D-01 4.79263D-02 1.30086D-02 -1.50729D+00
35 -4.27914D+00 -5.19720D+00 1.78950D-01 1.28157D+00 -8.72042D-01 1.82135D-02 2.25105D-01 1.07990D-01 -2.34735D-02 2.48325D-01
36 -1.50573D-01 1.28434D-01 8.28499D-01 1.70018D-01 3.16352D-02 1.89373D+00 -2.26259D-02 -1.18543D-01 -1.32437D-01 9.10700D-02
37 -6.18533D-02 3.00518D-01 4.90843D-03 -1.20214D-01 8.26326D-02 1.46096D-02 1.13928D+00 -5.85608D-01 -3.00936D-02 -6.69696D+00
38 1.32000D-01 1.64659D-01 3.41829D-03 -1.54500D-01 -4.11275D-01 -1.13098D-03 1.61951D+00 1.44210D+00 -7.59934D-02 4.25229D-01
39 -1.49472D-01 -2.06990D-02 4.25862D-02 7.91412D-03 1.30725D-01 -1.88456D-01 -4.75015D-02 -1.03602D-02 -3.52894D-01 5.87366D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 6.19580D+01
12 -4.97781D-01 1.32803D+01
13 -2.94949D+00 2.25414D-01 6.26858D+01
14 -2.57599D+01 4.42082D-01 -2.62178D+00 6.08387D+01
15 2.66711D-01 -5.61474D+00 -1.48188D+00 -4.18229D-01 1.02505D+01
16 -7.14364D+00 1.24143D-01 -3.10655D+01 1.73001D+00 7.08081D-01 5.97795D+01
17 3.05194D+00 5.09443D-02 -3.65893D+00 -1.08219D+01 1.66774D-01 1.90712D+00 6.19413D+01
18 2.52719D-01 5.12057D-02 7.56427D-01 -4.27562D-02 -4.64741D+00 -1.40727D+00 -4.73363D-01 1.12571D+01
19 2.13833D+00 5.60744D-01 -2.80909D+00 -1.12534D+00 1.14698D-01 3.84865D-01 4.06662D-02 7.91498D-03 3.11452D+01
20 -7.99763D+00 1.15255D-01 -3.90383D+00 1.12006D-01 1.03913D-01 5.29433D-01 -6.95193D-01 -1.29518D-02 8.30787D+00 3.65191D+01
21 -1.02654D-02 -3.14855D+00 1.29029D-01 3.72130D-02 4.81444D-01 -2.01681D-02 2.83345D-02 3.44803D-01 -8.51859D-01 -5.44899D-01
22 1.03100D-01 -2.64376D-03 8.82114D-02 9.20453D-01 7.21098D-02 -3.69100D+00 -1.12756D+00 1.27905D-01 6.83378D-02 -3.37353D-02
23 -5.40494D-01 -3.18645D-02 5.36882D-01 -1.37732D+00 7.63149D-02 7.82769D+00 1.99295D+00 -2.31290D-01 1.72119D-01 1.09417D-01
24 -9.34917D-02 -1.15518D-01 4.82400D-02 1.09198D-01 1.89683D+00 2.20737D-01 -1.51701D-01 2.34478D-01 -1.37007D-01 1.88679D-02
25 -9.45586D-01 5.81852D-02 -3.01627D-01 -8.48026D-02 6.06526D-02 5.10196D-02 -9.37294D-01 6.70022D-02 -4.58702D-01 4.03106D-01
26 4.59749D-01 1.15797D-02 -2.59268D-01 7.88196D-02 4.67875D-02 -1.18271D+00 -1.19444D+00 5.28324D-02 -1.61125D-03 5.64691D-02
27 -3.79895D-02 2.16293D+00 -4.51113D-02 7.83965D-03 -1.80973D-01 7.76587D-02 1.08120D-01 1.97813D+00 1.19928D-02 -9.50031D-03
28 4.61343D+00 -1.27425D-01 -1.89588D-01 1.02904D+00 9.51089D-02 -4.12632D-01 1.02418D-01 1.72641D-02 9.71240D-01 2.01331D-01
29 -5.62955D+00 2.43918D-01 1.31307D+00 -8.72392D-01 -5.84478D-03 3.53290D-01 4.38798D-02 -2.29681D-02 -8.56031D-03 7.25097D-01
30 1.22916D-01 8.57995D-01 1.20101D-01 -4.56883D-02 1.43983D+00 -5.08555D-02 -5.68198D-02 -8.56885D-02 1.48562D-02 -1.30024D-02
31 -3.83240D+00 2.18931D-02 -4.28144D+01 3.88138D+01 5.63525D-01 -3.24172D+00 7.94595D+00 3.11306D-02 1.81371D-01 2.54860D-01
32 -5.52255D+00 -5.73267D-02 3.82211D+01 -7.46569D+01 -4.64582D-01 -8.67690D-01 1.80898D+00 -2.74773D-03 6.98870D-02 5.41627D-01
33 3.29556D-02 1.27801D+00 5.38990D-01 -4.03651D-01 -9.63067D+00 2.43401D-01 -2.53051D-01 3.81785D-01 -8.35593D-03 -1.64566D-02
34 6.45769D-01 1.41550D-01 -2.65665D+00 -8.58708D+00 1.66185D-01 -3.35450D+01 -3.25846D+01 9.08034D-01 -1.86482D-01 -4.80258D-01
35 5.25384D-01 6.09337D-03 4.31173D-01 6.15752D-01 3.50109D-02 -3.26768D+01 -8.31036D+01 1.52062D+00 -1.08832D-01 -1.53008D-02
36 2.30289D-02 2.30518D+00 2.96331D-01 3.11442D-01 7.76897D-01 8.69475D-01 1.46781D+00 -1.06875D+01 -3.95024D-02 2.04893D-02
37 -1.48277D+01 2.68921D-01 -2.10493D+00 8.64751D-01 1.07955D-01 4.11297D-01 -9.27019D-01 1.44105D-02 -2.05048D+01 -2.40742D+01
38 -1.12143D+00 7.14120D-02 2.19162D-01 6.34514D-01 -2.65737D-02 -2.29283D-01 -1.61263D-01 -8.45170D-03 -3.81562D+01 -1.17897D+02
39 3.84810D-01 -7.96201D-01 1.43507D-01 4.47954D-02 7.19308D-01 7.00558D-02 -9.70552D-02 5.23547D-01 6.47147D-01 1.71375D+00
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 1.80321D+00
22 8.83331D-03 3.64057D+02
23 -7.38086D-03 1.73429D+01 5.92042D+01
24 -1.81390D-01 -9.57409D+00 -8.20587D-01 2.46597D+01
25 2.73089D-02 6.25512D-01 5.42237D-01 -2.05228D-01 1.47085D+02
26 -5.68922D-03 -3.51359D-01 1.05887D+00 -4.81666D-02 -1.38339D+02 2.74146D+02
27 3.14434D-02 -8.56391D-02 -2.67720D-02 -3.96971D+00 -2.09058D+00 1.59018D+00 2.55425D+01
28 -3.85702D-02 -5.82517D-01 -1.71389D+00 -2.24477D-02 1.15022D+00 7.27057D-02 -1.47035D-01 1.17235D+02
29 -1.81332D-02 1.16885D-01 5.42883D-02 1.98644D-02 -1.75006D-01 9.09619D-01 6.32676D-03 1.18953D+02 2.97399D+02
30 -9.25002D-01 -2.88963D-02 -3.20262D-02 6.27727D-01 -1.60395D-01 -1.75021D-01 -3.94216D+00 -3.67738D+00 -5.85507D+00 2.20949D+01
31 -1.74624D-02 -6.65490D-01 1.61550D+00 -6.87303D-03 -7.95137D-03 3.54081D-01 -1.86155D-02 5.19579D-01 -6.86628D-01 -2.77662D-02
32 -2.31116D-02 -3.11408D-01 2.45799D-01 2.55440D-02 9.84784D-02 2.04549D-02 1.37964D-02 7.36432D-01 -1.10749D+00 -7.30887D-02
33 -8.42576D-01 -2.23435D-02 -1.20721D-02 5.53989D-01 -9.36127D-02 2.47937D-02 -9.05981D-01 -4.19126D-02 7.04745D-02 1.91272D-01
34 1.98903D-02 6.95471D-01 -4.77568D-01 -1.40320D-01 4.46736D-01 8.02407D-01 3.25688D-03 6.91499D-02 -2.56542D-01 -4.99954D-02
35 4.58142D-03 2.45541D-01 1.00085D+00 -6.72798D-02 -7.20774D-01 -1.11106D+00 2.89909D-02 -1.55158D-01 1.56715D-02 -3.71685D-02
36 3.73770D-02 -1.50948D-01 -1.74317D-01 -3.77318D+00 -4.73015D-02 -1.47956D-01 2.28188D-01 -1.15862D-01 -1.32882D-01 -8.94781D-01
37 7.57343D-01 -7.61752D-02 1.81248D-01 -6.56415D-02 1.66787D-01 -1.15316D-01 -9.62618D-03 -5.37679D-01 2.30646D+00 1.26124D-02
38 2.10199D+00 1.01953D-01 -3.16286D-02 1.26333D-02 3.90308D-01 -1.49459D-01 2.37942D-02 -1.05650D+00 -9.27684D-01 -2.80389D-02
39 -1.17900D+00 -1.41886D-01 -2.59888D-04 -6.37890D-02 -7.17389D-02 4.89833D-02 -5.68612D-02 -2.77020D-02 -5.63010D-02 4.92437D-01
31 32 33 34 35 36 37 38 39
----- ----- ----- ----- -----
31 1.52490D+02
32 -1.44028D+02 2.69949D+02
33 -2.25045D+00 1.79377D+00 2.41020D+01
34 1.20348D+00 1.64344D-01 -1.57059D-01 1.18883D+02
35 -2.21370D-01 8.09690D-01 -1.83591D-02 1.21202D+02 3.02656D+02
36 -1.99082D-01 -1.29589D-01 -4.27994D+00 -3.63549D+00 -5.85703D+00 2.60979D+01
37 -1.38158D-01 1.70299D-01 -4.67734D-02 -6.63925D-01 6.12341D-02 -1.99813D-02 1.08586D+02
38 2.88031D-01 3.85850D-01 -2.31511D-02 -4.13682D-02 8.20160D-02 -2.15546D-03 1.45381D+02 4.68432D+02
39 -1.43290D-01 -2.71529D-02 -6.52294D-01 -1.03439D-01 -5.56900D-02 -2.19932D-01 -4.20139D+00 -8.22823D+00 5.37714D+00
center of mass
--------------
x = 0.04333186 y = -0.01541912 z = -0.00107386
moments of inertia (a.u.)
------------------
319.474597339606 -19.512613174795 18.733609510505
-19.512613174795 684.903841113736 3.357529928309
18.733609510505 3.357529928309 1003.302746121055
Rotational Constants
--------------------
A= 0.189359 cm-1 ( 0.272440 K)
B= 0.087765 cm-1 ( 0.126271 K)
C= 0.059970 cm-1 ( 0.086281 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 66.415 kcal/mol ( 0.105838 au)
Thermal correction to Energy = 69.830 kcal/mol ( 0.111282 au)
Thermal correction to Enthalpy = 70.423 kcal/mol ( 0.112225 au)
Total Entropy = 74.294 cal/mol-K
- Translational = 39.517 cal/mol-K (mol. weight = 94.0419)
- Rotational = 26.872 cal/mol-K (symmetry # = 1)
- Vibrational = 7.905 cal/mol-K
Cv (constant volume heat capacity) = 21.563 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 15.604 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 0.00109 -0.10097 -0.00316 0.00163 -0.02157 -0.00294
2 0.00158 -0.01709 -0.00040 -0.00078 0.09516 0.11721
3 0.09191 0.00002 -0.06045 0.12961 0.00003 -0.00001
4 -0.00139 -0.11231 -0.00164 0.00218 0.05071 0.00703
5 0.00011 -0.01128 -0.00025 0.00011 0.05810 0.11210
6 -0.02851 0.00003 -0.02015 0.18105 0.00001 0.00001
7 -0.00221 -0.11306 0.00070 0.00099 0.05552 0.00769
8 -0.00107 0.00144 0.00003 0.00069 -0.02303 0.10092
9 -0.06091 0.00002 0.06513 0.13910 -0.00002 0.00002
10 -0.00054 -0.10237 0.00154 -0.00078 -0.01267 -0.00171
11 -0.00076 0.00844 0.00017 0.00038 -0.06766 0.09477
12 0.02802 0.00000 0.11069 0.04465 -0.00002 0.00001
13 0.00195 -0.09097 0.00003 -0.00134 -0.08541 -0.01174
14 0.00071 0.00267 0.00003 -0.00052 -0.03090 0.09983
15 0.14905 -0.00001 0.07069 -0.00743 0.00001 -0.00000
16 0.00275 -0.09034 -0.00230 -0.00013 -0.08939 -0.01229
17 0.00187 -0.01003 -0.00025 -0.00109 0.05009 0.11100
18 0.18015 -0.00000 -0.01442 0.03529 0.00003 -0.00001
19 -0.00123 -0.10250 0.00380 -0.00200 -0.01187 -0.00160
20 -0.00185 0.02088 0.00045 0.00091 -0.14701 0.08383
21 0.00222 -0.00001 0.19402 -0.00032 -0.00004 0.00002
22 0.00173 -0.10042 -0.00499 0.00257 -0.02511 -0.00343
23 0.00250 -0.02701 -0.00062 -0.00123 0.15845 0.12594
24 0.11687 0.00002 -0.12697 0.16256 0.00005 -0.00001
25 -0.00270 -0.12068 -0.00228 0.00355 0.10415 0.01439
26 -0.00014 -0.01665 -0.00037 0.00037 0.09235 0.11683
27 -0.09843 0.00004 -0.05509 0.25465 0.00001 0.00001
28 -0.00416 -0.12196 0.00189 0.00142 0.11227 0.01551
29 -0.00223 0.00594 0.00014 0.00140 -0.05172 0.09696
30 -0.15533 0.00003 0.09635 0.17971 -0.00003 0.00003
31 0.00321 -0.08276 0.00073 -0.00272 -0.13776 -0.01896
32 0.00091 0.00828 0.00015 -0.00074 -0.06668 0.09490
33 0.21684 -0.00003 0.10726 -0.08081 0.00001 -0.00001
34 0.00469 -0.08143 -0.00346 -0.00058 -0.14623 -0.02012
35 0.00301 -0.01445 -0.00036 -0.00178 0.07831 0.11489
36 0.27456 -0.00001 -0.04515 -0.00570 0.00005 -0.00002
37 -0.00300 -0.11090 0.00466 -0.00145 0.04175 0.00579
38 -0.00283 0.02363 0.00052 0.00152 -0.16459 0.08140
39 -0.08404 0.00000 0.21351 0.04356 -0.00005 0.00003
7 8 9 10 11 12
P.Frequency 236.96 381.56 408.23 426.64 523.52 535.44
1 -0.00430 -0.00239 0.00469 -0.00097 -0.01235 -0.13624
2 -0.00098 0.00016 -0.04161 -0.00138 0.00079 -0.00910
3 -0.12216 0.00622 0.00005 0.00132 0.11361 -0.00930
4 0.00020 -0.00059 -0.04384 0.00136 -0.00765 -0.04413
5 0.00028 0.00020 -0.01577 -0.00015 -0.00730 -0.06072
6 0.00158 -0.00057 -0.00533 0.12166 -0.08041 0.00977
7 0.00363 0.00035 -0.02999 -0.00556 -0.00252 -0.02023
8 0.00016 -0.00153 0.09597 0.00263 -0.00802 -0.06244
9 0.12127 0.00815 0.00660 -0.12397 0.01144 0.00032
10 0.00247 0.00307 -0.01014 0.00035 0.01680 0.10263
11 -0.00003 -0.00066 0.09791 0.00555 0.00168 0.00710
12 0.06164 -0.00037 0.00147 0.00460 0.17116 -0.02278
13 0.00349 -0.00027 0.02036 0.00510 -0.00229 -0.02663
14 0.00119 0.00042 0.09316 0.00614 0.00635 0.06548
15 0.12080 -0.02115 -0.00755 0.12408 0.00586 -0.00110
16 0.00000 -0.00047 0.04552 -0.00155 -0.00774 -0.04972
17 0.00016 0.00030 -0.01269 -0.00134 0.00623 0.05565
18 0.00175 -0.00592 0.00443 -0.12521 -0.07399 0.00990
19 -0.00366 0.00239 -0.00471 0.00044 0.01493 0.14174
20 -0.00051 0.00138 -0.15469 -0.00786 0.00095 0.00394
21 -0.12798 0.07101 0.00069 0.00274 -0.05005 0.00124
22 -0.00835 -0.00262 0.00688 -0.00069 -0.01231 -0.13605
23 -0.00238 0.00032 -0.07870 -0.00526 -0.00020 -0.01205
24 -0.26658 0.00982 0.00233 0.00672 0.11404 -0.00303
25 0.00009 0.00088 -0.10388 0.00175 -0.00508 0.02812
26 0.00047 0.00132 -0.05369 -0.00133 -0.00375 -0.01358
27 -0.02155 0.00703 -0.01080 0.25923 -0.30099 0.03282
28 0.00447 0.00024 -0.09706 -0.01328 -0.01845 -0.11524
29 0.00086 -0.00018 0.12817 0.00326 -0.00532 -0.01266
30 0.16862 0.06351 0.01377 -0.24853 -0.22119 0.03098
31 0.00349 -0.00524 0.09941 0.01097 -0.02139 -0.11888
32 0.00085 -0.00236 0.14736 0.00892 -0.00464 0.00066
33 0.15760 -0.06995 -0.01626 0.23513 -0.22751 0.02853
34 -0.00054 -0.00128 0.10741 -0.00159 -0.00603 0.03147
35 -0.00024 -0.00010 -0.04251 -0.00473 0.00022 0.01520
36 -0.02355 -0.02936 0.01140 -0.26746 -0.29405 0.03553
37 -0.00641 -0.02635 0.22150 0.01092 0.01383 0.13653
38 -0.00063 -0.00763 -0.22895 -0.01245 0.00173 0.00803
39 -0.18454 -0.94558 -0.00753 -0.05826 -0.03411 0.01254
13 14 15 16 17 18
P.Frequency 630.56 705.84 769.02 830.32 845.57 892.61
1 -0.00244 -0.00393 0.00173 0.00463 0.07375 -0.00144
2 0.04993 -0.00091 -0.00033 0.00022 0.00405 -0.00037
3 -0.00083 -0.08981 -0.08065 -0.02040 0.00123 -0.07404
4 -0.11346 0.00356 -0.00290 -0.00491 -0.07667 -0.00067
5 0.09110 0.00126 0.00104 0.00802 0.10606 0.00013
6 0.00217 0.11347 -0.02477 0.03705 0.00023 -0.03333
7 -0.09321 -0.00163 -0.00335 -0.00154 -0.04313 0.00194
8 -0.07357 -0.00109 0.00148 0.00564 0.07019 0.00124
9 0.00263 -0.06270 -0.06567 0.09348 -0.00513 0.07967
10 0.00181 0.00295 0.00384 0.00020 0.00770 -0.00306
11 -0.04677 0.00073 0.00107 0.00026 0.00016 -0.00026
12 -0.00073 0.09764 0.14021 -0.00218 -0.00305 -0.07192
13 0.10018 -0.00180 -0.00272 -0.00333 -0.03625 0.00272
14 -0.06457 0.00011 -0.00382 -0.00764 -0.07322 0.00016
15 -0.00192 -0.07022 -0.04811 -0.06272 0.00741 0.09264
16 0.10127 0.00332 -0.00223 -0.00601 -0.06772 -0.00013
17 0.10208 0.00083 -0.00184 -0.00714 -0.11541 -0.00069
18 -0.00242 0.11065 -0.01233 -0.05741 0.00701 0.01561
19 0.00283 0.00012 0.00200 0.00903 0.12256 0.00114
20 -0.03627 0.00002 0.00080 0.00058 0.00649 0.00010
21 0.00044 -0.00342 -0.02515 0.00331 -0.00316 0.01584
22 0.00758 -0.01108 0.01795 0.00932 0.06963 0.01261
23 -0.12712 -0.00342 0.00714 0.00073 0.00232 0.00398
24 -0.00027 -0.34277 0.51038 0.15448 -0.03016 0.44082
25 -0.07004 -0.00055 0.00766 -0.02001 -0.19691 0.00334
26 0.11937 -0.00010 0.00415 0.00079 0.03154 0.00066
27 0.00382 -0.03798 0.40593 -0.24313 0.01005 0.19847
28 -0.03834 -0.01019 0.00628 -0.01662 -0.01522 -0.01067
29 -0.09988 -0.00412 0.00278 -0.00205 0.06180 -0.00338
30 0.00728 -0.37946 0.19246 -0.58986 0.03940 -0.39558
31 0.05346 -0.01003 -0.00012 0.01148 -0.01224 -0.01255
32 -0.09549 -0.00289 -0.00330 -0.00301 -0.06262 -0.00433
33 -0.00361 -0.33690 0.06322 0.44611 -0.03112 -0.51628
34 0.05165 0.00073 0.00157 -0.00481 -0.19489 -0.00439
35 0.12698 -0.00079 0.00428 0.00188 -0.05558 -0.00119
36 -0.00407 -0.01597 0.33812 0.37693 -0.02787 -0.09832
37 0.02041 -0.00040 0.00199 0.00774 0.09912 0.00109
38 -0.04120 -0.00006 0.00082 0.00014 0.01687 0.00012
39 0.00308 -0.01194 -0.02362 -0.05200 -0.00171 0.01670
19 20 21 22 23 24
P.Frequency 962.62 989.46 1019.32 1067.24 1109.72 1189.76
1 0.00082 -0.00175 -0.13097 -0.12329 -0.01175 0.00021
2 0.00131 -0.00017 -0.00523 0.00425 -0.07009 0.05611
3 0.02985 -0.07120 0.00484 0.00237 0.00082 -0.00059
4 -0.00210 0.00167 0.01350 -0.01597 -0.04675 -0.02322
5 -0.00013 -0.00147 -0.03782 0.10243 0.05806 -0.01574
6 -0.09841 0.04720 -0.00131 -0.00011 0.00020 0.00086
7 -0.00000 -0.00017 0.05556 0.04057 0.07965 -0.01310
8 -0.00126 0.00216 0.15337 -0.02644 0.04736 -0.01019
9 0.04726 -0.00888 -0.00291 -0.00154 -0.00238 0.00063
10 0.00042 -0.00056 -0.01013 0.00127 0.00874 0.01189
11 0.00145 0.00031 0.00104 0.00538 -0.04344 0.00923
12 0.01317 -0.00712 0.00034 0.00070 0.00037 -0.00069
13 -0.00096 -0.00014 0.07236 0.05254 -0.07009 0.00199
14 0.00011 -0.00272 -0.14995 0.01766 0.04006 -0.01238
15 -0.06355 -0.04033 -0.00030 -0.00223 0.00121 0.00006
16 0.00089 0.00175 0.00849 -0.01027 0.04056 0.03701
17 -0.00135 0.00211 0.03628 -0.11605 0.02933 -0.03008
18 0.06755 0.08679 -0.00093 0.00110 -0.00115 -0.00073
19 0.00028 -0.00009 0.00382 -0.01315 0.00200 -0.01104
20 -0.00002 0.00003 0.00295 0.00057 -0.00117 0.00299
21 -0.00171 -0.00204 -0.00014 0.00013 -0.00010 0.00027
22 -0.00540 0.01331 -0.13515 -0.13674 0.00580 -0.03431
23 -0.00062 0.00368 -0.00310 0.05415 -0.40554 0.66066
24 -0.19015 0.46626 -0.00481 0.01604 0.00685 -0.00468
25 0.01818 -0.01187 -0.02581 0.21417 -0.19141 -0.29707
26 0.00649 -0.00695 -0.05656 0.25903 -0.02549 -0.19206
27 0.60348 -0.35370 0.01019 -0.01281 0.01040 0.00920
28 -0.00849 0.00104 -0.00795 0.25274 0.38696 0.06022
29 -0.00489 0.00433 0.18965 -0.12984 -0.09678 -0.04746
30 -0.28142 0.12293 -0.00185 -0.00216 -0.01358 -0.00166
31 0.01111 0.00722 0.01340 0.32505 -0.36316 -0.24033
32 0.00427 -0.00125 -0.19699 0.19767 -0.15018 -0.17650
33 0.33412 0.30472 -0.00155 -0.00713 0.01581 0.00878
34 -0.01226 -0.01948 -0.04121 0.19965 0.28453 0.43739
35 -0.00502 -0.00256 0.05472 -0.23040 -0.08692 -0.23056
36 -0.37799 -0.58570 0.00382 -0.00292 -0.01159 -0.00950
37 0.00353 0.00158 0.03130 0.01036 -0.15872 0.07336
38 -0.00136 -0.00043 -0.00717 -0.00770 0.05377 -0.02538
39 -0.01176 0.00100 -0.00026 0.00332 0.00485 -0.00092
25 26 27 28 29 30
P.Frequency 1204.88 1223.08 1329.73 1376.67 1411.23 1534.16
1 0.00729 0.00642 -0.01032 0.00139 0.00720 0.02772
2 -0.00755 -0.00333 0.00198 0.08260 -0.10153 -0.10166
3 -0.00032 -0.00015 0.00003 -0.00079 0.00077 0.00025
4 0.03786 -0.01401 -0.03736 0.00981 0.09858 -0.10313
5 0.03973 -0.00828 0.04982 0.00831 0.06619 -0.00075
6 -0.00146 0.00077 0.00048 -0.00054 -0.00343 0.00296
7 -0.04356 0.01133 0.05967 0.06484 -0.09108 0.06034
8 0.01606 -0.04133 -0.01650 -0.03583 0.03952 0.03916
9 0.00111 -0.00008 -0.00148 -0.00139 0.00200 -0.00191
10 0.01538 0.02134 0.18507 -0.00261 0.01110 0.03727
11 0.00349 0.09313 -0.00580 -0.02502 -0.11286 -0.09184
12 -0.00052 -0.00213 -0.00516 0.00087 0.00083 -0.00040
13 -0.02622 -0.00763 0.05429 -0.07814 0.07643 -0.09155
14 -0.01482 -0.03736 0.03035 -0.05422 0.04109 -0.00805
15 0.00092 0.00114 -0.00205 0.00222 -0.00246 0.00300
16 0.02591 -0.00047 -0.03495 -0.01159 -0.10752 0.05756
17 -0.03488 -0.01781 -0.04928 0.01810 0.05745 0.04829
18 -0.00041 0.00031 0.00140 0.00009 0.00233 -0.00191
19 -0.00822 -0.05539 -0.10165 -0.01227 -0.01953 -0.02057
20 -0.00450 0.04653 -0.00920 0.02872 0.02133 0.02631
21 0.00020 0.00114 0.00264 0.00005 0.00032 0.00034
22 0.01213 0.01362 -0.01505 0.02665 0.00013 0.00474
23 -0.09677 -0.12745 -0.02110 -0.34056 0.03282 0.38656
24 0.00341 -0.00129 0.00431 0.00284 0.00034 -0.00454
25 0.46835 0.11551 -0.23849 -0.25504 -0.11915 0.18959
26 0.31641 0.07389 -0.07076 -0.16245 -0.07345 0.20097
27 -0.01589 -0.00617 0.00766 0.00884 0.00425 -0.00413
28 -0.46556 0.22833 -0.24544 -0.32340 0.01194 -0.06565
29 0.22674 -0.15687 0.14887 0.15431 -0.01385 0.11719
30 0.01022 -0.00189 0.00289 0.00716 0.00093 -0.00457
31 -0.34770 -0.22916 -0.09289 0.30437 0.02296 0.17948
32 -0.23152 -0.19102 -0.07809 0.20253 0.00409 0.18573
33 0.01142 0.00409 0.00354 -0.00973 -0.00106 -0.00494
34 0.29835 -0.14662 -0.23433 0.35315 0.15749 -0.04202
35 -0.17140 0.05284 0.04232 -0.16207 -0.07428 0.11473
36 -0.00704 0.00454 0.00837 -0.00687 -0.00288 -0.00596
37 -0.03340 0.69525 -0.13705 0.28300 0.29943 0.20082
38 0.00385 -0.21142 -0.00104 -0.07560 -0.09322 -0.05517
39 0.00270 -0.01572 0.01191 -0.00848 -0.00699 -0.00496
31 32 33 34 35 36
P.Frequency 1564.12 1685.60 1698.16 3190.99 3214.47 3222.32
1 -0.06924 -0.03208 0.04587 0.00424 -0.03997 -0.01514
2 -0.04066 0.12283 0.05907 0.00041 -0.00281 0.00284
3 0.00214 -0.00028 -0.00174 -0.00011 0.00112 0.00040
4 0.05824 0.01905 -0.11364 -0.00892 0.01859 0.03604
5 0.08248 -0.05758 -0.06683 0.01846 -0.02655 -0.05333
6 -0.00249 -0.00001 0.00385 0.00009 -0.00027 -0.00049
7 0.06067 -0.08605 0.10019 -0.03465 -0.00733 -0.00986
8 -0.05630 0.08420 0.00715 -0.07149 -0.01295 -0.01548
9 -0.00145 0.00183 -0.00269 0.00158 0.00032 0.00040
10 -0.11930 0.04485 -0.09276 -0.00382 -0.00038 -0.00144
11 -0.03042 -0.13713 -0.07462 0.00215 0.00098 0.00093
12 0.00412 -0.00023 0.00322 0.00010 0.00001 0.00005
13 0.00507 -0.02983 0.12259 0.00064 0.00906 -0.00671
14 0.05996 0.06031 0.07691 0.00050 -0.01615 0.01335
15 -0.00105 0.00028 -0.00408 -0.00002 -0.00012 0.00008
16 0.10079 0.09234 -0.08563 -0.00116 0.02615 -0.01988
17 -0.04670 -0.08327 -0.01092 -0.00269 0.05169 -0.04104
18 -0.00273 -0.00194 0.00233 0.00005 -0.00116 0.00090
19 0.03007 -0.01363 0.01078 0.00045 0.00026 0.00020
20 0.01343 0.01739 0.01159 -0.00036 -0.00023 -0.00025
21 -0.00103 0.00019 -0.00031 -0.00000 -0.00001 -0.00000
22 -0.09111 -0.02057 0.05883 -0.05585 0.48232 0.17651
23 0.08776 -0.13528 -0.05063 -0.00375 0.02784 0.00560
24 0.00644 0.00309 -0.00304 0.00158 -0.01354 -0.00492
25 -0.23053 0.05484 0.11481 0.13655 -0.20552 -0.39728
26 -0.09160 -0.04306 0.08078 -0.21765 0.31725 0.61602
27 0.00690 -0.00154 -0.00354 -0.00178 0.00289 0.00538
28 -0.28328 0.13375 -0.07423 0.40716 0.07203 0.08714
29 0.10291 -0.01998 0.09543 0.82147 0.14339 0.17119
30 0.00858 -0.00445 -0.00014 -0.01866 -0.00340 -0.00414
31 -0.17836 -0.04521 -0.13527 0.00093 -0.12486 0.10031
32 -0.04633 0.06058 -0.09405 -0.00394 0.18876 -0.15229
33 0.00795 0.00165 0.00456 0.00003 0.00176 -0.00129
34 -0.27836 -0.14407 0.03724 0.01570 -0.30268 0.23060
35 0.14103 0.02946 -0.07874 0.03229 -0.60713 0.46539
36 0.00745 0.00450 0.00074 -0.00097 0.01362 -0.01072
37 0.15302 0.13904 0.10576 0.00846 0.00155 0.00175
38 -0.03017 -0.04102 -0.02663 0.00429 0.00228 0.00213
39 -0.00373 -0.00209 -0.00421 -0.00039 -0.00000 -0.00018
37 38 39
P.Frequency 3238.15 3244.36 3817.54
1 0.05915 0.04019 0.00007
2 0.00468 0.00119 0.00012
3 -0.00166 -0.00112 0.00000
4 0.01535 0.00951 -0.00024
5 -0.02743 -0.01755 -0.00005
6 -0.00017 -0.00011 0.00001
7 -0.00427 -0.00235 0.00101
8 -0.00458 -0.00379 0.00107
9 0.00015 0.00011 -0.00004
10 0.00127 -0.00243 0.00040
11 0.00213 -0.00223 -0.00251
12 -0.00006 0.00007 0.00004
13 0.02777 -0.03594 0.00041
14 -0.04229 0.05083 0.00065
15 -0.00039 0.00052 -0.00002
16 -0.00058 0.01796 -0.00015
17 0.00802 0.03415 -0.00024
18 -0.00005 -0.00079 -0.00000
19 -0.00017 0.00027 -0.02088
20 -0.00031 0.00018 -0.05651
21 -0.00000 -0.00001 0.00108
22 -0.66588 -0.44152 0.00030
23 -0.03928 -0.02342 -0.00001
24 0.01869 0.01238 -0.00001
25 -0.18191 -0.11418 0.00152
26 0.28840 0.18250 -0.00152
27 0.00233 0.00145 0.00003
28 0.02830 0.02121 -0.00483
29 0.05226 0.04137 -0.00483
30 -0.00126 -0.00091 0.00004
31 -0.32239 0.39139 0.00029
32 0.48139 -0.57900 0.00062
33 0.00468 -0.00551 -0.00004
34 -0.03010 -0.18408 -0.00004
35 -0.07097 -0.37070 0.00075
36 0.00134 0.00836 -0.00002
37 -0.00020 0.00209 0.31628
38 0.00135 0.00099 0.91330
39 0.00027 0.00002 -0.01701
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.008 0.002 -0.111
2 -0.000 || 0.007 -0.012 -0.001
3 -0.000 || 0.008 -0.002 0.009
4 -0.000 || -0.002 0.005 0.092
5 0.000 || -0.100 -0.003 0.001
6 0.000 || 0.029 0.007 -0.000
7 236.964 || -0.058 0.008 0.120
8 381.564 || -0.053 0.027 1.704
9 408.228 || -0.458 -0.046 0.015
10 426.637 || -0.047 -0.079 0.088
11 523.519 || 0.050 -0.028 0.396
12 535.435 || -0.135 0.055 0.076
13 630.561 || 0.040 -0.080 0.005
14 705.836 || -0.036 -0.010 0.556
15 769.020 || -0.082 -0.016 1.189
16 830.320 || -0.052 0.013 -0.019
17 845.570 || -0.593 -0.034 -0.017
18 892.612 || -0.017 0.009 -0.397
19 962.617 || 0.015 0.046 0.036
20 989.465 || -0.011 0.016 0.071
21 1019.323 || 0.119 -0.017 -0.003
22 1067.235 || 0.246 0.031 0.013
23 1109.715 || -0.332 -0.528 0.018
24 1189.760 || 0.399 -0.157 -0.008
25 1204.882 || 0.354 0.130 -0.007
26 1223.078 || 1.746 -0.068 -0.048
27 1329.726 || 1.394 0.136 -0.023
28 1376.665 || 0.633 -0.112 -0.016
29 1411.235 || 0.700 0.308 -0.019
30 1534.157 || 0.884 0.294 -0.032
31 1564.116 || -1.113 0.050 0.037
32 1685.600 || 0.860 -0.328 -0.017
33 1698.162 || -1.098 -0.281 0.028
34 3190.993 || -0.511 -0.326 0.017
35 3214.465 || 0.083 0.028 -0.003
36 3222.319 || -0.115 -0.675 0.009
37 3238.148 || 0.599 -0.284 -0.014
38 3244.363 || 0.196 0.276 -0.008
39 3817.540 || 0.787 0.737 -0.028
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000540 0.012 0.527 0.253
2 -0.000 || 0.000008 0.000 0.008 0.004
3 -0.000 || 0.000007 0.000 0.007 0.003
4 -0.000 || 0.000370 0.009 0.361 0.173
5 0.000 || 0.000436 0.010 0.425 0.204
6 0.000 || 0.000037 0.001 0.036 0.017
7 236.964 || 0.000768 0.018 0.749 0.359
8 381.564 || 0.125959 2.906 122.792 58.884
9 408.228 || 0.009191 0.212 8.960 4.297
10 426.637 || 0.000703 0.016 0.685 0.329
11 523.519 || 0.006927 0.160 6.753 3.238
12 535.435 || 0.001173 0.027 1.144 0.548
13 630.561 || 0.000344 0.008 0.335 0.161
14 705.836 || 0.013458 0.310 13.119 6.291
15 769.020 || 0.061621 1.422 60.072 28.807
16 830.320 || 0.000142 0.003 0.139 0.067
17 845.570 || 0.015281 0.353 14.897 7.144
18 892.612 || 0.006843 0.158 6.671 3.199
19 962.617 || 0.000159 0.004 0.155 0.074
20 989.465 || 0.000237 0.005 0.231 0.111
21 1019.323 || 0.000627 0.014 0.611 0.293
22 1067.235 || 0.002669 0.062 2.602 1.248
23 1109.715 || 0.016875 0.389 16.450 7.889
24 1189.760 || 0.007973 0.184 7.772 3.727
25 1204.882 || 0.006166 0.142 6.011 2.883
26 1223.078 || 0.132406 3.055 129.076 61.898
27 1329.726 || 0.085022 1.962 82.883 39.746
28 1376.665 || 0.017937 0.414 17.486 8.385
29 1411.235 || 0.025349 0.585 24.711 11.850
30 1534.157 || 0.037676 0.869 36.728 17.613
31 1564.116 || 0.053827 1.242 52.473 25.163
32 1685.600 || 0.036761 0.848 35.836 17.185
33 1698.162 || 0.055700 1.285 54.299 26.039
34 3190.993 || 0.015950 0.368 15.549 7.456
35 3214.465 || 0.000334 0.008 0.325 0.156
36 3222.319 || 0.020314 0.469 19.803 9.497
37 3238.148 || 0.019053 0.440 18.574 8.907
38 3244.363 || 0.004960 0.114 4.835 2.319
39 3817.540 || 0.050447 1.164 49.178 23.583
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 1754.4s wall: 1754.4s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
O 6-31G* 6 15 3s2p1d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 1.635
2 6.000 1.635
3 6.000 1.635
4 6.000 1.635
5 6.000 1.635
6 6.000 1.635
7 8.000 1.576
8 1.000 1.172
9 1.000 1.172
10 1.000 1.172
11 1.000 1.172
12 1.000 1.172
13 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -3.49129948 -0.20599402 0.09651421 1.635
2 -2.29205574 2.13294285 0.04322237 1.635
3 0.33294075 2.28850662 -0.02938803 1.635
4 1.77717924 0.08219893 -0.04893586 1.635
5 0.58769318 -2.27176250 0.00414324 1.635
6 -2.03293608 -2.40037737 0.07636346 1.635
7 4.34470613 0.10811914 -0.11875599 1.576
8 -5.53935102 -0.32054761 0.15324404 1.172
9 -3.40045112 3.86198407 0.05787480 1.172
10 1.26149868 4.12475652 -0.07112152 1.172
11 1.74539130 -3.96544107 -0.01245720 1.172
12 -2.94620701 -4.23965847 0.11734389 1.172
13 4.91371178 1.84312796 -0.15015463 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 46, 0 ) 0
2 ( 45, 0 ) 0
3 ( 44, 0 ) 0
4 ( 30, 0 ) 0
5 ( 45, 0 ) 0
6 ( 46, 0 ) 0
7 ( 72, 0 ) 0
8 ( 65, 0 ) 0
9 ( 68, 0 ) 0
10 ( 67, 0 ) 0
11 ( 69, 0 ) 0
12 ( 67, 0 ) 0
13 ( 65, 0 ) 0
number of -cosmo- surface points = 729
molecular surface = 121.716 angstrom**2
molecular volume = 58.444 angstrom**3
G(cav/disp) = 1.469 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 117
number of shells: 54
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 12.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 613
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=pbe0 formula=C6H6O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1885.9
Time prior to 1st pass: 1885.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241460
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -307.1079050707 -5.79D+02 1.88D-07 1.84D-10 1889.0
d= 0,ls=0.0,diis 2 -307.1079050706 4.29D-11 3.13D-07 4.64D-10 1892.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62238436
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -307.1218870088 -1.40D-02 2.30D-03 9.15D-03 1897.4
d= 0,ls=0.0,diis 2 -307.1240334209 -2.15D-03 4.22D-04 2.86D-03 1902.9
d= 0,ls=0.0,diis 3 -307.1243235303 -2.90D-04 1.74D-04 4.91D-04 1908.3
d= 0,ls=0.0,diis 4 -307.1243757463 -5.22D-05 6.11D-05 8.52D-05 1913.8
d= 0,ls=0.0,diis 5 -307.1243850687 -9.32D-06 1.29D-05 3.76D-06 1919.2
d= 0,ls=0.0,diis 6 -307.1243855227 -4.54D-07 3.27D-06 2.11D-07 1924.7
Total DFT energy = -307.124385522689
One electron energy = -954.457591937087
Coulomb energy = 418.210739261954
Exchange-Corr. energy = -43.029132398818
Nuclear repulsion energy = 271.552796734161
COSMO energy = 0.598802817102
Numeric. integr. density = 50.000009726844
Total iterative time = 38.8s
COSMO solvation results
-----------------------
gas phase energy = -307.107905070638
sol phase energy = -307.124385522689
(electrostatic) solvation energy = 0.016480452051 ( 10.34 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.925707D+01
MO Center= 2.3D+00, 5.7D-02, -6.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.992985 7 O s 92 0.025171 7 O s
Vector 2 Occ=2.000000D+00 E=-1.030237D+01
MO Center= 9.4D-01, 4.3D-02, -2.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.993395 4 C s 47 0.046214 4 C s
Vector 3 Occ=2.000000D+00 E=-1.024288D+01
MO Center= -1.2D+00, 1.1D+00, 2.3D-02, r^2= 9.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.986172 2 C s 76 0.096076 6 C s
31 0.058163 3 C s 17 0.046199 2 C s
1 0.036723 1 C s
Vector 4 Occ=2.000000D+00 E=-1.024279D+01
MO Center= -1.1D+00, -1.2D+00, 4.0D-02, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.986808 6 C s 16 -0.097023 2 C s
61 0.048745 5 C s 77 0.046224 6 C s
1 0.029837 1 C s
Vector 5 Occ=2.000000D+00 E=-1.023780D+01
MO Center= 1.7D-01, 1.2D+00, -1.5D-02, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.991515 3 C s 16 -0.058915 2 C s
32 0.046717 3 C s
Vector 6 Occ=2.000000D+00 E=-1.023658D+01
MO Center= 3.1D-01, -1.2D+00, 2.3D-03, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.992027 5 C s 76 -0.049234 6 C s
62 0.046757 5 C s
Vector 7 Occ=2.000000D+00 E=-1.023403D+01
MO Center= -1.8D+00, -1.1D-01, 5.1D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992112 1 C s 2 0.046652 1 C s
16 -0.034368 2 C s 76 -0.034019 6 C s
Vector 8 Occ=2.000000D+00 E=-1.092378D+00
MO Center= 2.1D+00, 1.8D-01, -5.8D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.460202 7 O s 92 0.441737 7 O s
91 -0.201789 7 O s 47 0.155030 4 C s
48 0.116302 4 C px 116 0.115389 13 H s
46 -0.083805 4 C s 93 -0.080275 7 O px
94 0.079001 7 O py 52 -0.051886 4 C px
Vector 9 Occ=2.000000D+00 E=-8.796133D-01
MO Center= -4.6D-01, -3.7D-02, 1.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.178352 2 C s 77 0.179214 6 C s
2 0.176534 1 C s 62 0.170510 5 C s
32 0.167344 3 C s 47 0.147099 4 C s
81 0.124118 6 C s 21 0.122498 2 C s
6 0.113639 1 C s 66 0.107340 5 C s
Vector 10 Occ=2.000000D+00 E=-7.738335D-01
MO Center= -3.5D-01, -1.7D-02, 9.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.238081 5 C s 17 0.228339 2 C s
32 0.196707 3 C s 66 -0.190867 5 C s
21 0.185729 2 C s 77 -0.182088 6 C s
36 0.162307 3 C s 81 -0.147473 6 C s
49 0.136430 4 C py 61 0.124532 5 C s
Vector 11 Occ=2.000000D+00 E=-7.620025D-01
MO Center= -3.6D-01, -2.3D-02, 9.9D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.243725 1 C s 47 -0.232312 4 C s
6 0.198914 1 C s 51 -0.172274 4 C s
32 -0.169578 3 C s 77 0.160523 6 C s
81 0.132105 6 C s 36 -0.128466 3 C s
1 -0.127574 1 C s 96 0.121993 7 O s
Vector 12 Occ=2.000000D+00 E=-6.428212D-01
MO Center= 1.5D-01, 5.2D-02, -4.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.196350 4 C py 94 0.187312 7 O py
77 0.180017 6 C s 32 0.174114 3 C s
36 0.165495 3 C s 63 -0.165179 5 C px
93 0.161237 7 O px 81 0.149608 6 C s
4 -0.140718 1 C py 18 0.132151 2 C px
Vector 13 Occ=2.000000D+00 E=-6.206885D-01
MO Center= -2.0D-01, -6.8D-03, 5.4D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.181160 2 C s 62 0.181657 5 C s
93 0.180231 7 O px 33 -0.177599 3 C px
78 0.176269 6 C px 47 -0.170628 4 C s
66 0.164767 5 C s 2 -0.157276 1 C s
21 0.157613 2 C s 6 -0.139961 1 C s
Vector 14 Occ=2.000000D+00 E=-5.593497D-01
MO Center= 3.6D-01, 4.7D-02, -1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.248440 7 O px 48 0.247144 4 C px
94 -0.196920 7 O py 34 0.183241 3 C py
19 0.164627 2 C py 79 -0.149548 6 C py
64 -0.140069 5 C py 116 -0.138033 13 H s
97 -0.132417 7 O px 114 0.129463 12 H s
Vector 15 Occ=2.000000D+00 E=-5.121461D-01
MO Center= -4.4D-01, -5.2D-02, 1.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.248855 1 C px 33 -0.202603 3 C px
94 -0.192571 7 O py 18 0.178118 2 C px
106 -0.167499 8 H s 66 -0.166529 5 C s
96 0.142028 7 O s 112 -0.139369 11 H s
64 0.134686 5 C py 98 -0.117831 7 O py
Vector 16 Occ=2.000000D+00 E=-4.809952D-01
MO Center= 6.4D-03, 9.8D-02, -1.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.219705 7 O px 49 -0.202922 4 C py
63 0.202775 5 C px 18 0.196955 2 C px
4 -0.193081 1 C py 78 -0.164273 6 C px
34 0.153541 3 C py 36 0.144553 3 C s
97 0.144906 7 O px 94 -0.141866 7 O py
Vector 17 Occ=2.000000D+00 E=-4.492267D-01
MO Center= -5.4D-01, -4.0D-02, 1.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.255185 2 C py 64 0.230402 5 C py
48 -0.176147 4 C px 51 0.164460 4 C s
3 -0.161810 1 C px 108 0.160227 9 H s
79 -0.149807 6 C py 78 -0.146970 6 C px
114 0.138666 12 H s 93 0.125782 7 O px
Vector 18 Occ=2.000000D+00 E=-4.335052D-01
MO Center= -3.8D-01, -5.2D-02, 1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.244659 3 C py 79 0.236347 6 C py
64 0.196676 5 C py 19 0.185070 2 C py
63 -0.160028 5 C px 18 -0.154424 2 C px
110 0.150441 10 H s 114 -0.148340 12 H s
78 0.141904 6 C px 112 -0.134437 11 H s
Vector 19 Occ=2.000000D+00 E=-4.299096D-01
MO Center= 1.2D+00, 3.4D-02, -3.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.402547 7 O pz 50 0.304223 4 C pz
99 0.277817 7 O pz 54 0.166216 4 C pz
65 0.159154 5 C pz 35 0.157860 3 C pz
20 0.100817 2 C pz 80 0.101309 6 C pz
39 0.091438 3 C pz 69 0.090045 5 C pz
Vector 20 Occ=2.000000D+00 E=-4.057094D-01
MO Center= 8.6D-01, -2.6D-01, -2.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.372127 7 O py 98 0.245817 7 O py
63 0.214363 5 C px 96 -0.213282 7 O s
78 -0.196180 6 C px 93 -0.196141 7 O px
4 -0.173174 1 C py 36 -0.167000 3 C s
97 -0.152104 7 O px 3 0.149982 1 C px
Vector 21 Occ=2.000000D+00 E=-3.705997D-01
MO Center= -8.8D-01, 5.2D-02, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.279228 1 C px 18 -0.261154 2 C px
33 0.255093 3 C px 78 -0.218105 6 C px
63 0.205559 5 C px 106 -0.203168 8 H s
107 -0.186020 8 H s 93 0.177654 7 O px
97 0.129881 7 O px 22 -0.109586 2 C px
Vector 22 Occ=2.000000D+00 E=-3.561092D-01
MO Center= -6.9D-02, -2.0D-02, 2.0D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.363224 7 O pz 99 0.276949 7 O pz
5 -0.256525 1 C pz 20 -0.226704 2 C pz
80 -0.224880 6 C pz 9 -0.162225 1 C pz
24 -0.148922 2 C pz 84 -0.147373 6 C pz
35 -0.130607 3 C pz 65 -0.127627 5 C pz
Vector 23 Occ=2.000000D+00 E=-3.484210D-01
MO Center= -1.7D-01, -5.2D-03, 4.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.276816 4 C py 4 -0.231733 1 C py
79 0.223545 6 C py 64 -0.221371 5 C py
19 0.220201 2 C py 34 -0.220332 3 C py
94 -0.165983 7 O py 108 0.153739 9 H s
113 0.151676 11 H s 109 0.148341 9 H s
Vector 24 Occ=2.000000D+00 E=-2.700448D-01
MO Center= -4.4D-01, -3.8D-02, 1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.292020 3 C pz 65 -0.290245 5 C pz
80 -0.288852 6 C pz 20 0.284391 2 C pz
39 0.220651 3 C pz 69 -0.219157 5 C pz
84 -0.213446 6 C pz 24 0.210230 2 C pz
59 0.036138 4 C dyz 14 0.032411 1 C dyz
Vector 25 Occ=2.000000D+00 E=-2.384920D-01
MO Center= 9.0D-02, -7.7D-03, -2.4D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.320013 7 O pz 5 0.305721 1 C pz
50 -0.274065 4 C pz 99 0.273110 7 O pz
9 0.246574 1 C pz 65 -0.212268 5 C pz
35 -0.211087 3 C pz 39 -0.175406 3 C pz
69 -0.176015 5 C pz 54 -0.172954 4 C pz
Vector 26 Occ=0.000000D+00 E=-1.731044D-03
MO Center= -4.6D-01, -3.7D-02, 1.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.440697 2 C pz 69 0.438843 5 C pz
84 -0.429292 6 C pz 39 -0.424043 3 C pz
20 0.315861 2 C pz 65 0.309435 5 C pz
80 -0.307091 6 C pz 35 -0.299671 3 C pz
59 -0.057464 4 C dyz 14 0.053178 1 C dyz
Vector 27 Occ=0.000000D+00 E= 1.398470D-02
MO Center= -4.1D-01, -3.3D-02, 1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.516411 1 C pz 54 0.472410 4 C pz
50 0.400210 4 C pz 5 0.350827 1 C pz
84 -0.290267 6 C pz 24 -0.270601 2 C pz
39 -0.213873 3 C pz 99 -0.206572 7 O pz
80 -0.205461 6 C pz 20 -0.190750 2 C pz
Vector 28 Occ=0.000000D+00 E= 1.097471D-01
MO Center= -8.2D-01, 1.6D-01, 2.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.855672 10 H s 107 0.818632 8 H s
109 0.795196 9 H s 113 0.742391 11 H s
21 -0.731705 2 C s 115 0.733953 12 H s
81 -0.684726 6 C s 6 -0.474418 1 C s
38 -0.395858 3 C py 7 0.389419 1 C px
Vector 29 Occ=0.000000D+00 E= 1.147845D-01
MO Center= 2.2D+00, 9.2D-01, -6.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.262582 13 H s 96 -1.106345 7 O s
38 -0.593777 3 C py 52 0.487939 4 C px
98 -0.426084 7 O py 111 0.424088 10 H s
115 -0.402413 12 H s 51 -0.287541 4 C s
94 -0.259121 7 O py 81 0.249247 6 C s
Vector 30 Occ=0.000000D+00 E= 1.661217D-01
MO Center= -4.7D-01, -2.1D-02, 1.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.165858 9 H s 113 -1.081350 11 H s
115 -1.002454 12 H s 81 0.887774 6 C s
21 -0.849326 2 C s 36 -0.842643 3 C s
111 0.838743 10 H s 66 0.600873 5 C s
23 -0.538754 2 C py 68 -0.534636 5 C py
Vector 31 Occ=0.000000D+00 E= 1.744769D-01
MO Center= -3.4D-01, -2.6D-02, 9.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.564475 3 C pz 54 -0.563040 4 C pz
69 0.565138 5 C pz 24 -0.546301 2 C pz
84 -0.545897 6 C pz 9 0.540066 1 C pz
50 -0.368476 4 C pz 35 0.285080 3 C pz
65 0.282949 5 C pz 5 0.272220 1 C pz
Vector 32 Occ=0.000000D+00 E= 1.762040D-01
MO Center= -8.9D-01, -1.5D-01, 2.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.430292 1 C s 107 -1.322449 8 H s
113 1.170127 11 H s 111 0.992927 10 H s
66 -0.699556 5 C s 36 -0.549353 3 C s
109 -0.538918 9 H s 68 0.513842 5 C py
38 -0.510806 3 C py 67 -0.512205 5 C px
Vector 33 Occ=0.000000D+00 E= 2.075606D-01
MO Center= -9.4D-01, -1.7D+00, 4.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.731162 12 H s 113 -1.348747 11 H s
81 -1.324625 6 C s 36 -1.242190 3 C s
68 -1.188747 5 C py 21 1.035374 2 C s
83 1.022708 6 C py 107 -0.930796 8 H s
51 0.841904 4 C s 7 -0.705775 1 C px
Vector 34 Occ=0.000000D+00 E= 2.143677D-01
MO Center= -1.3D+00, 1.2D+00, 2.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.641194 9 H s 66 -1.333466 5 C s
107 -1.211672 8 H s 111 -1.203760 10 H s
21 -1.068793 2 C s 38 0.964429 3 C py
51 0.961982 4 C s 7 -0.896999 1 C px
23 -0.827049 2 C py 6 0.809426 1 C s
Vector 35 Occ=0.000000D+00 E= 2.560732D-01
MO Center= 3.7D-01, 3.9D-01, -1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.871322 4 C s 6 1.667441 1 C s
36 -1.225982 3 C s 7 1.060997 1 C px
23 0.886155 2 C py 83 -0.875798 6 C py
81 -0.827831 6 C s 21 -0.809205 2 C s
52 0.733793 4 C px 96 -0.701918 7 O s
Vector 36 Occ=0.000000D+00 E= 3.122884D-01
MO Center= 1.2D-01, -5.0D-01, 1.3D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.945067 4 C s 81 -1.872276 6 C s
52 -1.439291 4 C px 68 -1.393024 5 C py
67 -1.313583 5 C px 66 -1.283510 5 C s
53 -1.253570 4 C py 111 -1.031218 10 H s
38 0.958306 3 C py 7 0.929366 1 C px
Vector 37 Occ=0.000000D+00 E= 3.165906D-01
MO Center= -8.2D-01, 2.8D-01, 2.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.441236 2 C s 81 -1.642393 6 C s
8 -1.454055 1 C py 37 1.414575 3 C px
51 -1.112272 4 C s 23 -1.084319 2 C py
68 1.071625 5 C py 113 0.986656 11 H s
66 0.947286 5 C s 67 -0.945014 5 C px
Vector 38 Occ=0.000000D+00 E= 3.529828D-01
MO Center= -5.3D-01, -2.3D-01, 1.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.182955 1 C s 51 -2.070138 4 C s
82 2.017083 6 C px 66 -1.952753 5 C s
67 1.612666 5 C px 37 1.531786 3 C px
96 1.029533 7 O s 21 1.005734 2 C s
23 0.960564 2 C py 22 0.907948 2 C px
Vector 39 Occ=0.000000D+00 E= 3.655569D-01
MO Center= -9.3D-02, 3.1D-01, -2.2D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.695230 3 C s 66 -1.765880 5 C s
22 -1.680526 2 C px 53 -1.594804 4 C py
38 -1.216723 3 C py 52 1.167059 4 C px
8 -1.028432 1 C py 6 -0.963376 1 C s
82 0.868083 6 C px 115 0.695058 12 H s
Vector 40 Occ=0.000000D+00 E= 4.951167D-01
MO Center= -3.2D-01, -5.9D-03, 8.6D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.306149 3 C px 8 1.930577 1 C py
68 -1.623235 5 C py 22 1.422190 2 C px
53 -1.376509 4 C py 67 -1.183500 5 C px
66 -1.149414 5 C s 83 1.151823 6 C py
21 1.127522 2 C s 36 -1.110500 3 C s
Vector 41 Occ=0.000000D+00 E= 5.250004D-01
MO Center= 1.6D-01, -2.1D-01, 1.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.670606 3 C s 66 3.588699 5 C s
52 3.448706 4 C px 81 -3.315912 6 C s
21 -3.268352 2 C s 6 3.164287 1 C s
38 -2.419962 3 C py 7 2.311595 1 C px
51 -2.234581 4 C s 83 -2.071382 6 C py
Vector 42 Occ=0.000000D+00 E= 5.299598D-01
MO Center= -4.3D-01, -2.5D-02, 8.1D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.445648 3 C pz 65 0.438169 5 C pz
5 0.422964 1 C pz 20 0.417779 2 C pz
80 0.417970 6 C pz 50 0.406716 4 C pz
54 -0.348599 4 C pz 24 -0.307552 2 C pz
84 -0.308127 6 C pz 39 -0.292583 3 C pz
Vector 43 Occ=0.000000D+00 E= 5.477361D-01
MO Center= -3.9D-01, -3.9D-02, 1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.773630 4 C s 21 1.555549 2 C s
81 1.559553 6 C s 52 -0.975308 4 C px
83 0.941731 6 C py 6 -0.906002 1 C s
23 -0.900443 2 C py 66 -0.886369 5 C s
7 -0.780795 1 C px 36 -0.741328 3 C s
Vector 44 Occ=0.000000D+00 E= 5.856316D-01
MO Center= -4.0D-01, 1.9D-01, 9.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.850303 6 C px 67 2.571522 5 C px
53 2.447153 4 C py 8 -2.340905 1 C py
23 -2.128101 2 C py 22 -2.038982 2 C px
37 -1.892407 3 C px 38 1.718610 3 C py
36 -0.999663 3 C s 68 0.946648 5 C py
Vector 45 Occ=0.000000D+00 E= 6.080536D-01
MO Center= -4.2D-01, -4.2D-02, 1.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.554551 3 C pz 39 -0.551809 3 C pz
80 -0.539887 6 C pz 84 0.531946 6 C pz
65 -0.513228 5 C pz 69 0.513672 5 C pz
20 0.490399 2 C pz 24 -0.482681 2 C pz
27 0.067859 2 C dxz 72 0.066480 5 C dxz
Vector 46 Occ=0.000000D+00 E= 6.116758D-01
MO Center= -6.0D-01, -7.7D-02, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.998412 6 C s 38 0.978428 3 C py
51 0.967552 4 C s 21 0.958179 2 C s
82 0.893761 6 C px 7 -0.615322 1 C px
36 -0.574607 3 C s 68 -0.556782 5 C py
66 -0.484681 5 C s 37 -0.471860 3 C px
Vector 47 Occ=0.000000D+00 E= 6.121843D-01
MO Center= -5.4D-01, -2.5D-02, 1.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.621939 1 C pz 9 -0.612123 1 C pz
50 -0.494038 4 C pz 54 0.489664 4 C pz
69 0.396457 5 C pz 65 -0.384176 5 C pz
24 -0.366904 2 C pz 20 0.357645 2 C pz
39 0.341935 3 C pz 35 -0.321792 3 C pz
Vector 48 Occ=0.000000D+00 E= 6.249342D-01
MO Center= -1.7D+00, 3.2D-02, 4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.653069 1 C s 22 -0.614056 2 C px
51 -0.495465 4 C s 2 -0.476897 1 C s
106 -0.477774 8 H s 82 -0.455989 6 C px
78 0.433161 6 C px 17 -0.423294 2 C s
21 0.390570 2 C s 18 0.380248 2 C px
Vector 49 Occ=0.000000D+00 E= 6.308126D-01
MO Center= -7.0D-01, -4.9D-02, 1.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.088245 1 C py 22 0.856351 2 C px
6 -0.813525 1 C s 21 0.770301 2 C s
51 0.699412 4 C s 7 -0.688713 1 C px
83 0.663835 6 C py 4 -0.507062 1 C py
66 -0.495119 5 C s 81 0.402567 6 C s
Vector 50 Occ=0.000000D+00 E= 6.329031D-01
MO Center= 2.3D-01, -1.1D-01, -5.6D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.530625 6 C s 6 -1.365601 1 C s
7 -1.286108 1 C px 21 1.257213 2 C s
51 1.204455 4 C s 83 1.198906 6 C py
37 1.134467 3 C px 36 -1.029737 3 C s
22 0.970083 2 C px 48 -0.793493 4 C px
Vector 51 Occ=0.000000D+00 E= 6.605860D-01
MO Center= 4.7D-01, 1.4D-01, -1.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.983341 4 C py 8 -1.496142 1 C py
82 1.022768 6 C px 67 0.809364 5 C px
22 -0.724841 2 C px 23 -0.715973 2 C py
37 -0.619969 3 C px 21 0.558867 2 C s
38 0.490123 3 C py 68 0.461324 5 C py
Vector 52 Occ=0.000000D+00 E= 6.777062D-01
MO Center= -4.7D-01, -4.5D-02, 1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.944709 2 C pz 69 0.935335 5 C pz
84 -0.857626 6 C pz 39 -0.825939 3 C pz
20 -0.583382 2 C pz 65 -0.569527 5 C pz
80 0.527565 6 C pz 35 0.506423 3 C pz
54 -0.098734 4 C pz 9 -0.095273 1 C pz
Vector 53 Occ=0.000000D+00 E= 6.865311D-01
MO Center= -6.0D-01, -6.1D-02, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.101571 1 C pz 54 1.002512 4 C pz
84 -0.716927 6 C pz 5 -0.645985 1 C pz
50 -0.579322 4 C pz 24 -0.559943 2 C pz
39 -0.486593 3 C pz 80 0.430482 6 C pz
20 0.337552 2 C pz 69 -0.317764 5 C pz
Vector 54 Occ=0.000000D+00 E= 7.717149D-01
MO Center= 1.9D+00, 9.2D-02, -4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.319908 4 C px 67 -2.246664 5 C px
21 -1.731173 2 C s 81 -1.703128 6 C s
37 -1.542614 3 C px 36 1.418806 3 C s
96 -1.225049 7 O s 82 -1.176458 6 C px
97 1.106947 7 O px 38 -1.079477 3 C py
Vector 55 Occ=0.000000D+00 E= 7.722778D-01
MO Center= -2.5D-01, 3.1D-03, -4.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.425695 4 C pz 39 -1.267602 3 C pz
69 -1.243005 5 C pz 24 1.119850 2 C pz
9 -1.105636 1 C pz 84 1.102893 6 C pz
50 -0.533332 4 C pz 35 0.457789 3 C pz
65 0.443252 5 C pz 5 0.412334 1 C pz
Vector 56 Occ=0.000000D+00 E= 8.627917D-01
MO Center= -6.2D-01, -1.2D+00, 2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.380420 6 C py 81 2.571726 6 C s
68 -2.455600 5 C py 7 -2.416965 1 C px
67 2.338952 5 C px 115 2.230152 12 H s
66 -1.923508 5 C s 82 1.905521 6 C px
113 -1.789169 11 H s 6 -1.590523 1 C s
Vector 57 Occ=0.000000D+00 E= 8.664092D-01
MO Center= -1.1D+00, 1.1D+00, 1.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.389985 2 C py 7 3.199828 1 C px
21 -2.662001 2 C s 38 -2.618000 3 C py
22 -2.318706 2 C px 109 -2.275938 9 H s
6 2.199976 1 C s 36 1.954298 3 C s
37 -1.787206 3 C px 51 -1.648585 4 C s
Vector 58 Occ=0.000000D+00 E= 8.782004D-01
MO Center= -7.7D-01, 3.3D-01, 1.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.673425 1 C px 107 1.652564 8 H s
38 1.641580 3 C py 111 -1.648673 10 H s
37 1.550101 3 C px 52 -1.450205 4 C px
67 1.374362 5 C px 51 1.186408 4 C s
68 -1.173575 5 C py 113 -1.119762 11 H s
Vector 59 Occ=0.000000D+00 E= 8.893595D-01
MO Center= -3.5D-01, -1.9D-01, 1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.445872 11 H s 109 -1.173986 9 H s
23 1.130746 2 C py 83 1.132419 6 C py
67 -1.119543 5 C px 115 1.092882 12 H s
111 -1.000599 10 H s 68 0.956589 5 C py
36 0.869668 3 C s 8 0.793287 1 C py
Vector 60 Occ=0.000000D+00 E= 9.228578D-01
MO Center= 7.2D-01, -2.1D-02, -1.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.176614 4 C s 6 -2.494129 1 C s
37 -1.792891 3 C px 67 -1.789020 5 C px
68 -1.789450 5 C py 83 1.602962 6 C py
21 -1.547472 2 C s 81 -1.406939 6 C s
82 -1.411559 6 C px 23 -1.324165 2 C py
Vector 61 Occ=0.000000D+00 E= 9.495971D-01
MO Center= -1.1D+00, -1.2D-01, 3.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.427624 2 C s 81 1.256446 6 C s
107 -1.076706 8 H s 51 1.024803 4 C s
115 -1.010888 12 H s 109 -0.975488 9 H s
113 -0.960112 11 H s 6 0.945128 1 C s
68 -0.939989 5 C py 38 0.903811 3 C py
Vector 62 Occ=0.000000D+00 E= 9.529089D-01
MO Center= 7.0D-01, -2.3D-01, -1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -2.885510 6 C px 8 2.722974 1 C py
53 -2.079840 4 C py 37 1.551405 3 C px
67 -1.534189 5 C px 22 1.501701 2 C px
68 -1.391609 5 C py 23 1.241271 2 C py
83 1.183768 6 C py 6 -1.170288 1 C s
Vector 63 Occ=0.000000D+00 E= 9.689239D-01
MO Center= 2.2D+00, 6.1D-02, -5.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.246892 7 O pz 54 -0.919716 4 C pz
95 -0.917887 7 O pz 39 0.307351 3 C pz
69 0.272699 5 C pz 50 0.270712 4 C pz
44 0.102940 3 C dyz 9 0.094200 1 C pz
74 -0.091739 5 C dyz 102 0.066749 7 O dxz
Vector 64 Occ=0.000000D+00 E= 9.729180D-01
MO Center= -9.5D-01, 1.4D-01, 2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.462541 1 C py 81 3.223393 6 C s
21 -3.096216 2 C s 36 -2.719478 3 C s
22 2.246578 2 C px 53 1.991501 4 C py
66 1.879262 5 C s 23 1.277601 2 C py
82 -1.259757 6 C px 6 1.172540 1 C s
Vector 65 Occ=0.000000D+00 E= 1.009894D+00
MO Center= -9.8D-02, 4.1D-01, -1.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.133085 4 C py 37 -3.724942 3 C px
22 -3.526780 2 C px 67 3.226519 5 C px
38 2.963211 3 C py 68 2.665834 5 C py
8 -2.398447 1 C py 82 2.322210 6 C px
81 2.044173 6 C s 23 -2.002303 2 C py
Vector 66 Occ=0.000000D+00 E= 1.051743D+00
MO Center= 5.7D-01, 2.2D-02, -1.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.935398 1 C s 82 2.217432 6 C px
51 2.141055 4 C s 36 -2.085367 3 C s
8 -1.703353 1 C py 81 -1.702897 6 C s
37 -1.566078 3 C px 53 1.372372 4 C py
66 -1.264893 5 C s 38 1.183787 3 C py
Vector 67 Occ=0.000000D+00 E= 1.110029D+00
MO Center= -4.8D-01, -9.0D-02, 1.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.944395 1 C s 66 -2.921814 5 C s
82 1.454286 6 C px 23 1.423268 2 C py
51 1.412457 4 C s 36 -1.310625 3 C s
22 1.277570 2 C px 52 -1.267472 4 C px
83 -1.170090 6 C py 7 -1.084093 1 C px
Vector 68 Occ=0.000000D+00 E= 1.126141D+00
MO Center= -3.6D-01, 1.7D-01, 8.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.831578 2 C s 66 2.901520 5 C s
81 -2.710015 6 C s 36 -2.382764 3 C s
8 -1.781948 1 C py 51 -1.089068 4 C s
53 1.090065 4 C py 68 1.082718 5 C py
62 -1.038381 5 C s 37 0.986858 3 C px
Vector 69 Occ=0.000000D+00 E= 1.191349D+00
MO Center= -5.6D-01, -2.7D-02, 1.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.933224 3 C py 68 -1.899083 5 C py
81 -1.760102 6 C s 83 1.649589 6 C py
51 1.599362 4 C s 21 -1.316584 2 C s
52 -1.076189 4 C px 23 -1.029475 2 C py
36 0.845197 3 C s 2 -0.828472 1 C s
Vector 70 Occ=0.000000D+00 E= 1.217267D+00
MO Center= 3.9D-01, -2.3D-01, -8.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.435490 4 C py 66 4.813970 5 C s
36 -4.284062 3 C s 67 2.835845 5 C px
37 -2.596821 3 C px 23 -1.217498 2 C py
83 -0.855768 6 C py 113 -0.804906 11 H s
77 0.711552 6 C s 38 0.690082 3 C py
Vector 71 Occ=0.000000D+00 E= 1.247287D+00
MO Center= -3.2D-01, -2.6D-02, 8.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.653802 4 C dyz 14 0.539993 1 C dyz
42 0.516629 3 C dxz 87 0.497474 6 C dxz
72 -0.480503 5 C dxz 27 -0.469602 2 C dxz
74 -0.335811 5 C dyz 29 -0.293105 2 C dyz
44 -0.284939 3 C dyz 89 -0.244490 6 C dyz
Vector 72 Occ=0.000000D+00 E= 1.282094D+00
MO Center= 1.6D+00, -9.5D-02, -4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.582377 4 C py 66 2.089333 5 C s
36 -1.873197 3 C s 98 -1.706162 7 O py
37 -1.356552 3 C px 52 -1.059135 4 C px
97 -1.023845 7 O px 7 -0.962971 1 C px
81 -0.887444 6 C s 117 0.667294 13 H s
Vector 73 Occ=0.000000D+00 E= 1.355554D+00
MO Center= 9.0D-01, 2.8D-02, -2.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.929579 4 C dxz 102 -0.715079 7 O dxz
44 0.530236 3 C dyz 74 -0.509686 5 C dyz
89 -0.313810 6 C dyz 12 -0.302687 1 C dxz
29 0.274117 2 C dyz 99 -0.248567 7 O pz
54 0.236107 4 C pz 72 0.142148 5 C dxz
Vector 74 Occ=0.000000D+00 E= 1.385583D+00
MO Center= -3.8D-01, 2.9D-02, 9.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.247529 4 C s 7 3.365871 1 C px
36 -3.378395 3 C s 52 -3.024722 4 C px
38 2.046461 3 C py 53 1.715075 4 C py
68 -1.686340 5 C py 6 1.561561 1 C s
67 1.331330 5 C px 66 -1.280118 5 C s
Vector 75 Occ=0.000000D+00 E= 1.444294D+00
MO Center= -5.2D-01, -3.4D-02, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.597481 1 C dxz 27 0.588172 2 C dxz
87 0.581969 6 C dxz 72 -0.517279 5 C dxz
29 -0.510835 2 C dyz 42 -0.508863 3 C dxz
89 0.498623 6 C dyz 57 0.410231 4 C dxz
102 -0.402829 7 O dxz 20 -0.103781 2 C pz
Vector 76 Occ=0.000000D+00 E= 1.458476D+00
MO Center= -4.3D-01, -6.3D-02, 1.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.538797 3 C s 38 -3.447196 3 C py
66 -3.228894 5 C s 83 3.199510 6 C py
81 3.018202 6 C s 23 2.864116 2 C py
68 -2.816944 5 C py 21 -2.517099 2 C s
67 1.712043 5 C px 22 -1.649177 2 C px
Vector 77 Occ=0.000000D+00 E= 1.469136D+00
MO Center= -2.6D-01, -4.0D-02, 4.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.792142 4 C dyz 14 0.746141 1 C dyz
74 0.575267 5 C dyz 44 0.534683 3 C dyz
89 -0.418968 6 C dyz 29 -0.405212 2 C dyz
104 -0.329754 7 O dyz 27 -0.311333 2 C dxz
87 0.248625 6 C dxz 84 0.109555 6 C pz
Vector 78 Occ=0.000000D+00 E= 1.493890D+00
MO Center= -1.0D+00, -8.0D-02, 2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.951837 1 C dxz 72 0.563893 5 C dxz
42 0.547944 3 C dxz 29 -0.498063 2 C dyz
87 -0.489400 6 C dxz 89 0.449569 6 C dyz
27 -0.422426 2 C dxz 57 0.181548 4 C dxz
5 -0.172955 1 C pz 54 -0.160005 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.514520D+00
MO Center= -6.3D-01, -5.0D-02, 1.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.749279 6 C dyz 29 0.684702 2 C dyz
44 0.544117 3 C dyz 72 -0.521923 5 C dxz
74 0.487855 5 C dyz 27 -0.478205 2 C dxz
42 0.470101 3 C dxz 87 0.397350 6 C dxz
14 -0.334688 1 C dyz 80 -0.134184 6 C pz
Vector 80 Occ=0.000000D+00 E= 1.687277D+00
MO Center= 3.4D-01, 7.3D-02, -9.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 4.351482 7 O s 6 3.318543 1 C s
52 -2.680652 4 C px 51 -2.425963 4 C s
7 2.203350 1 C px 23 2.014954 2 C py
36 1.955079 3 C s 83 -1.706920 6 C py
81 -1.693944 6 C s 21 -1.672881 2 C s
Vector 81 Occ=0.000000D+00 E= 1.733441D+00
MO Center= 2.1D+00, 5.0D-02, -5.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.651176 7 O dyz 44 0.355385 3 C dyz
74 0.287467 5 C dyz 14 0.159641 1 C dyz
42 -0.145387 3 C dxz 72 0.105559 5 C dxz
39 -0.102034 3 C pz 69 0.085335 5 C pz
99 -0.053458 7 O pz 65 -0.052947 5 C pz
Vector 82 Occ=0.000000D+00 E= 1.779669D+00
MO Center= 8.9D-02, 1.8D-01, -4.1D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.206663 3 C s 51 -2.913894 4 C s
6 2.758965 1 C s 21 -2.711224 2 C s
81 -2.683633 6 C s 7 1.993822 1 C px
53 -1.960732 4 C py 23 1.946535 2 C py
38 -1.266566 3 C py 83 -1.238010 6 C py
Vector 83 Occ=0.000000D+00 E= 1.800728D+00
MO Center= -2.7D-02, -1.7D-01, 2.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -4.306138 4 C s 6 4.081979 1 C s
66 4.087848 5 C s 81 -4.003987 6 C s
21 -3.736153 2 C s 7 2.820668 1 C px
83 -2.726488 6 C py 36 2.218390 3 C s
23 1.931107 2 C py 68 1.750602 5 C py
Vector 84 Occ=0.000000D+00 E= 1.861063D+00
MO Center= 3.4D-01, -2.1D-02, -9.0D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.350758 4 C px 96 -2.310675 7 O s
36 1.211641 3 C s 66 0.850361 5 C s
21 -0.778448 2 C s 67 -0.758655 5 C px
81 -0.711612 6 C s 97 0.632155 7 O px
37 -0.612372 3 C px 38 -0.553505 3 C py
Vector 85 Occ=0.000000D+00 E= 1.909117D+00
MO Center= -2.3D-01, -2.1D-02, 6.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -8.737942 3 C s 21 8.544312 2 C s
81 8.564094 6 C s 66 -7.956338 5 C s
6 -7.443533 1 C s 51 6.676551 4 C s
52 -6.379922 4 C px 7 -5.178057 1 C px
38 4.807412 3 C py 68 -4.040142 5 C py
Vector 86 Occ=0.000000D+00 E= 1.938986D+00
MO Center= 4.5D-01, -1.8D-02, -1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.732754 5 C s 53 3.248820 4 C py
51 -2.224216 4 C s 21 -2.166298 2 C s
6 2.011129 1 C s 37 -1.818029 3 C px
81 -1.814359 6 C s 68 1.658778 5 C py
83 -1.428379 6 C py 7 1.284826 1 C px
Vector 87 Occ=0.000000D+00 E= 1.983086D+00
MO Center= 6.3D-01, 4.7D-02, -1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.009026 7 O dxz 44 1.003981 3 C dyz
74 -0.966538 5 C dyz 54 0.715814 4 C pz
12 0.487366 1 C dxz 39 -0.394949 3 C pz
69 -0.374906 5 C pz 99 -0.341724 7 O pz
27 0.278063 2 C dxz 87 0.267305 6 C dxz
Vector 88 Occ=0.000000D+00 E= 1.985922D+00
MO Center= -5.9D-01, -5.1D-03, 1.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.738366 1 C s 51 -5.629908 4 C s
36 5.201152 3 C s 21 -4.888328 2 C s
81 -4.883305 6 C s 66 4.598670 5 C s
52 3.841691 4 C px 38 -3.543033 3 C py
23 3.077800 2 C py 68 3.076340 5 C py
Vector 89 Occ=0.000000D+00 E= 1.988686D+00
MO Center= -4.0D-01, -2.4D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.424582 3 C s 81 -1.247714 6 C s
53 -1.016134 4 C py 67 -0.803210 5 C px
71 0.673025 5 C dxy 26 -0.669438 2 C dxy
8 -0.631018 1 C py 41 0.603698 3 C dxy
86 -0.597373 6 C dxy 112 0.533571 11 H s
Vector 90 Occ=0.000000D+00 E= 2.088583D+00
MO Center= -4.5D-01, -2.5D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.235669 4 C px 36 2.188948 3 C s
66 2.076071 5 C s 51 -1.984795 4 C s
81 -1.588633 6 C s 21 -1.547773 2 C s
38 -1.268882 3 C py 67 -1.250258 5 C px
96 -1.200034 7 O s 37 -1.107598 3 C px
Vector 91 Occ=0.000000D+00 E= 2.130839D+00
MO Center= -5.0D-01, 5.7D-02, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.091794 6 C s 83 0.874285 6 C py
66 -0.826095 5 C s 52 -0.701502 4 C px
96 0.681501 7 O s 17 0.662658 2 C s
11 -0.649334 1 C dxy 77 -0.610236 6 C s
23 0.591573 2 C py 51 0.587473 4 C s
Vector 92 Occ=0.000000D+00 E= 2.144397D+00
MO Center= -3.6D-01, -1.5D-01, 1.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.150224 4 C px 96 -1.596737 7 O s
51 -1.489885 4 C s 6 1.375558 1 C s
7 1.030932 1 C px 66 0.968003 5 C s
21 -0.694444 2 C s 47 0.656924 4 C s
36 0.623087 3 C s 2 -0.579695 1 C s
Vector 93 Occ=0.000000D+00 E= 2.153791D+00
MO Center= -4.7D-01, -3.5D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.716490 5 C dxz 27 0.708854 2 C dxz
42 0.672832 3 C dxz 89 -0.660016 6 C dyz
87 -0.636041 6 C dxz 44 0.619003 3 C dyz
29 -0.610379 2 C dyz 14 -0.599946 1 C dyz
74 0.600616 5 C dyz 59 0.534469 4 C dyz
Vector 94 Occ=0.000000D+00 E= 2.254757D+00
MO Center= -9.8D-01, -1.1D-01, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.255328 1 C dxz 89 -1.023220 6 C dyz
29 0.918823 2 C dyz 102 -0.560919 7 O dxz
9 0.484167 1 C pz 84 -0.396672 6 C pz
24 -0.380285 2 C pz 57 -0.372394 4 C dxz
72 -0.351394 5 C dxz 54 -0.266230 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.268040D+00
MO Center= 1.9D-01, -8.4D-02, -4.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.561410 4 C py 66 3.259082 5 C s
36 -2.330680 3 C s 68 1.769511 5 C py
37 -1.409944 3 C px 38 1.274133 3 C py
101 0.914692 7 O dxy 67 0.901484 5 C px
21 -0.855880 2 C s 98 -0.847341 7 O py
Vector 96 Occ=0.000000D+00 E= 2.317238D+00
MO Center= -4.8D-01, -1.6D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.062636 2 C dxz 72 1.045833 5 C dxz
87 0.820617 6 C dxz 42 0.807428 3 C dxz
29 0.553743 2 C dyz 74 0.493973 5 C dyz
14 0.448802 1 C dyz 59 0.436707 4 C dyz
12 0.231023 1 C dxz 57 0.148168 4 C dxz
Vector 97 Occ=0.000000D+00 E= 2.318688D+00
MO Center= -3.9D-01, -4.4D-02, 1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.104261 4 C dyz 14 1.085565 1 C dyz
87 -0.790966 6 C dxz 42 -0.752575 3 C dxz
44 0.492220 3 C dyz 74 0.471141 5 C dyz
89 0.461010 6 C dyz 29 0.455582 2 C dyz
104 -0.284840 7 O dyz 24 -0.136193 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.418170D+00
MO Center= 1.5D+00, 2.5D-01, -4.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -2.786317 7 O s 52 2.767836 4 C px
36 2.651784 3 C s 66 2.535632 5 C s
51 -2.268943 4 C s 38 -1.577305 3 C py
68 1.259658 5 C py 116 1.098374 13 H s
81 -0.898228 6 C s 92 0.868411 7 O s
Vector 99 Occ=0.000000D+00 E= 2.507420D+00
MO Center= 1.1D+00, 4.5D-02, -3.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.585457 4 C dxz 102 1.247955 7 O dxz
44 -0.615986 3 C dyz 74 0.584450 5 C dyz
89 -0.301004 6 C dyz 99 -0.272790 7 O pz
27 -0.253959 2 C dxz 12 0.233282 1 C dxz
29 0.198143 2 C dyz 72 -0.147038 5 C dxz
Vector 100 Occ=0.000000D+00 E= 2.554891D+00
MO Center= 2.6D-01, 2.8D-02, -7.3D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.844594 4 C s 6 1.871064 1 C s
36 -1.844872 3 C s 52 -1.738284 4 C px
66 -1.323884 5 C s 38 1.112531 3 C py
21 -0.877506 2 C s 68 -0.801768 5 C py
7 0.791472 1 C px 81 -0.668602 6 C s
Vector 101 Occ=0.000000D+00 E= 2.581036D+00
MO Center= -4.5D-01, 5.8D-03, 1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.408631 3 C s 66 -3.171666 5 C s
21 -2.806078 2 C s 81 2.434218 6 C s
53 -1.626615 4 C py 38 -1.289037 3 C py
68 -1.122184 5 C py 23 1.089330 2 C py
83 1.033469 6 C py 22 -0.905175 2 C px
Vector 102 Occ=0.000000D+00 E= 2.665964D+00
MO Center= 9.6D-02, -1.0D-01, -1.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.084444 1 C s 81 -4.509803 6 C s
21 -3.978808 2 C s 66 2.902692 5 C s
36 2.811933 3 C s 7 2.781791 1 C px
52 2.556970 4 C px 96 -2.405558 7 O s
83 -2.199603 6 C py 23 1.958194 2 C py
Vector 103 Occ=0.000000D+00 E= 2.670515D+00
MO Center= -4.3D-01, -3.4D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.956351 1 C dyz 59 -0.949955 4 C dyz
87 -0.868512 6 C dxz 42 0.851216 3 C dxz
72 -0.815136 5 C dxz 27 0.799931 2 C dxz
29 0.527877 2 C dyz 74 -0.497132 5 C dyz
44 -0.446945 3 C dyz 89 0.421398 6 C dyz
Vector 104 Occ=0.000000D+00 E= 2.739958D+00
MO Center= -4.7D-01, -1.8D-02, 1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.028938 5 C s 53 1.815320 4 C py
36 -1.564477 3 C s 68 1.455546 5 C py
81 -1.307740 6 C s 6 1.167992 1 C s
71 1.077720 5 C dxy 83 -0.956109 6 C py
51 -0.935397 4 C s 41 0.911804 3 C dxy
Vector 105 Occ=0.000000D+00 E= 2.744339D+00
MO Center= -3.4D-01, -5.6D-02, 9.6D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.166929 5 C s 81 -2.820881 6 C s
21 -2.639896 2 C s 36 2.516233 3 C s
67 -1.677410 5 C px 37 -1.665677 3 C px
82 -1.554920 6 C px 52 1.496857 4 C px
22 -1.447919 2 C px 7 1.042701 1 C px
Vector 106 Occ=0.000000D+00 E= 2.762691D+00
MO Center= -3.6D-01, -1.1D-02, 9.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.610657 4 C s 36 -5.083605 3 C s
6 -4.382575 1 C s 21 4.107775 2 C s
81 3.740972 6 C s 66 -3.663371 5 C s
38 2.799208 3 C py 52 -2.619409 4 C px
23 -2.290112 2 C py 7 -2.179033 1 C px
Vector 107 Occ=0.000000D+00 E= 2.855657D+00
MO Center= -6.2D-01, -4.9D-02, 1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.706468 1 C py 21 -1.482307 2 C s
11 1.449993 1 C dxy 23 1.244233 2 C py
53 -1.206942 4 C py 36 1.065436 3 C s
86 -1.045013 6 C dxy 26 -1.002754 2 C dxy
82 -0.987858 6 C px 56 -0.905411 4 C dxy
Vector 108 Occ=0.000000D+00 E= 2.962439D+00
MO Center= 9.7D-01, 6.0D-02, -2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.098692 4 C s 81 4.942387 6 C s
21 4.909530 2 C s 36 -4.818374 3 C s
6 -4.738191 1 C s 66 -4.694874 5 C s
7 -2.796318 1 C px 83 2.579299 6 C py
23 -2.241597 2 C py 68 -2.182350 5 C py
Vector 109 Occ=0.000000D+00 E= 3.124237D+00
MO Center= 2.2D-01, -3.1D-03, -6.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.713386 4 C dxy 82 -1.439523 6 C px
67 -1.364519 5 C px 8 1.285119 1 C py
37 1.173756 3 C px 22 1.101147 2 C px
53 -0.974869 4 C py 66 0.930902 5 C s
11 0.835280 1 C dxy 23 0.801201 2 C py
Vector 110 Occ=0.000000D+00 E= 3.440790D+00
MO Center= -3.8D-01, -4.1D-02, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -3.740454 6 C s 6 3.685916 1 C s
21 -3.669710 2 C s 36 3.632112 3 C s
66 3.504825 5 C s 51 -3.434711 4 C s
7 2.067683 1 C px 52 2.023836 4 C px
38 -1.816331 3 C py 83 -1.765324 6 C py
Vector 111 Occ=0.000000D+00 E= 3.960743D+00
MO Center= 2.0D+00, 3.8D-02, -5.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 6.639836 7 O s 52 -3.286250 4 C px
66 -1.986683 5 C s 36 -1.844604 3 C s
105 -1.765010 7 O dzz 103 -1.730409 7 O dyy
21 1.662726 2 C s 100 -1.647030 7 O dxx
81 1.415524 6 C s 47 -1.326571 4 C s
Vector 112 Occ=0.000000D+00 E= 4.122997D+00
MO Center= -9.6D-01, 2.0D-02, 2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.677765 1 C s 17 1.570708 2 C s
77 1.460454 6 C s 32 1.139726 3 C s
62 1.001564 5 C s 10 -0.965619 1 C dxx
15 -0.964148 1 C dzz 30 -0.895961 2 C dzz
13 -0.889341 1 C dyy 25 -0.870966 2 C dxx
Vector 113 Occ=0.000000D+00 E= 4.148047D+00
MO Center= -4.5D-01, -5.2D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -1.581692 6 C s 32 1.570449 3 C s
62 -1.437283 5 C s 17 1.390028 2 C s
88 1.004998 6 C dyy 43 -0.996652 3 C dyy
90 0.996182 6 C dzz 45 -0.985145 3 C dzz
73 0.929584 5 C dyy 28 -0.918303 2 C dyy
Vector 114 Occ=0.000000D+00 E= 4.213035D+00
MO Center= -1.2D-01, -3.1D-02, 3.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.495342 7 O s 52 -2.108022 4 C px
2 -1.589235 1 C s 62 1.470283 5 C s
6 -1.408298 1 C s 32 1.355127 3 C s
15 1.074347 1 C dzz 13 1.062299 1 C dyy
10 1.052152 1 C dxx 47 0.951853 4 C s
Vector 115 Occ=0.000000D+00 E= 4.359648D+00
MO Center= -4.5D-01, -3.8D-02, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.676531 2 C s 36 -1.674095 3 C s
66 1.676630 5 C s 17 1.473745 2 C s
62 1.473589 5 C s 81 -1.470906 6 C s
77 -1.372020 6 C s 32 -1.352874 3 C s
25 -1.201027 2 C dxx 70 -1.203115 5 C dxx
Vector 116 Occ=0.000000D+00 E= 4.438390D+00
MO Center= -4.4D-01, -6.3D-02, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.832373 7 O s 52 -2.114464 4 C px
6 1.968407 1 C s 47 1.625699 4 C s
2 1.511652 1 C s 55 -1.406453 4 C dxx
13 -1.340005 1 C dyy 58 -1.247618 4 C dyy
81 -1.186734 6 C s 77 -1.100280 6 C s
Vector 117 Occ=0.000000D+00 E= 4.758548D+00
MO Center= -5.3D-02, -3.3D-03, 1.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.283123 3 C s 66 4.177196 5 C s
21 -3.787140 2 C s 51 -3.799877 4 C s
81 -3.762708 6 C s 6 3.476652 1 C s
52 3.092528 4 C px 96 -2.259700 7 O s
38 -1.856957 3 C py 68 1.680042 5 C py
center of mass
--------------
x = 0.04333186 y = -0.01541912 z = -0.00107386
moments of inertia (a.u.)
------------------
319.474597339606 -19.512613174795 18.733609510505
-19.512613174795 684.903841113736 3.357529928309
18.733609510505 3.357529928309 1003.302746121055
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000
1 1 0 0 0.040730 -0.020322 -0.020322 0.081373
1 0 1 0 0.802759 0.440249 0.440249 -0.077738
1 0 0 1 -0.009212 -0.002705 -0.002705 -0.003802
2 2 0 0 -26.514247 -204.188341 -204.188341 381.862435
2 1 1 0 3.957318 -4.986003 -4.986003 13.929324
2 1 0 1 -0.209921 5.135977 5.135977 -10.481875
2 0 2 0 -24.064593 -108.918816 -108.918816 193.773040
2 0 1 1 -0.185503 0.955563 0.955563 -2.096629
2 0 0 2 -32.884276 -16.593602 -16.593602 0.302927
Task times cpu: 39.2s wall: 39.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-C6H6O1-74109.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 25 is plotted
max element 0.28724329617586580
Task times cpu: 0.6s wall: 0.6s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-C6H6O1-74109.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 26 is plotted
max element 0.20590599494786113
Task times cpu: 0.6s wall: 0.6s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.17e+04 1.17e+04 3.15e+07 9.62e+04 2.12e+06 0 0 4.01e+05
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 5.62e+10 6.39e+08 1.92e+09 0.00e+00 0.00e+00 3.21e+06
bytes remote: 3.07e+07 4.34e+06 4.46e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 3942432 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 55
current total bytes 0 0
maximum total bytes 169296 34689128
maximum total K-bytes 170 34690
maximum total M-bytes 1 35
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 1926.3s wall: 1926.3s
# MYMACHINENAME: Eric Bylaska - we24397.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.