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=67033
bylaska@archive.emsl.pnl.gov:chemdb2/84/14/tifany-134758.out00-848263-2021-11-21-10:46:4
argument 1 = /people/bylaska/Work/SNWC/tifany-134758-perm/tifany-134758.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-134758-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-134758-perm
######################### START NWCHEM INPUT DECK - NWJOB 679068 ########################
#
# queue_nwchem_JobId: 6199af9830f303bace3032a7
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-134758.nw
#nwchem_output tifany-134758.out00
#nwchem_done tifany-134758.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-134758-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 134758 ########################
#
# NWChemJobId: 6199adb109731cd2dce80e5a
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Nov 20 18:23:41 2021
# - adding tag osmiles:[C]#[C]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 134758
# - mformula = C2
# - name = [C][C]
# - smiles = [C]#[C]
# - csmiles = [C]#[C]
# - InChI = InChI=1S/C2/c1-2
# - InChIKey = LBVWYGNGGJURHQ-UHFFFAOYSA-N
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = Def2-TZVPD
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = Def2-TZVPD
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - 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
#
#
#
# ________________________________________________________________
#
#
#
# ._______________________________________________________________.
#
#
#
#
# ________________________________________________________________
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1"
#
#vtag= osmiles:[C]#[C]:osmiles
echo
start dft-b3lyp-134758
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.623265 0.000000 0.000000
C 0.623265 0.000000 0.000000
end
basis "ao basis" cartesian print
C library Def2-TZVPD
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.635000 1.635000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-134758.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
6
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-134758.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
7
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 134758 ########################
# queue_name: nwchem :queue_name
# label:tifany-134758.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-134758 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-134758:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 679068 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
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 = node301.local
program = /scratch/nwchem
date = Sat Nov 20 23:04:06 2021
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-134758-perm/tifany-134758.nw
prefix = dft-b3lyp-134758.
data base = /people/bylaska/Work/SNWC/tifany-134758-perm/dft-b3lyp-134758.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-134758-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-134758-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
---------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.62326500 0.00000000 0.00000000
2 C 6.0000 0.62326500 0.00000000 0.00000000
Atomic Mass
-----------
C 12.000000
Effective nuclear repulsion energy (a.u.) 15.2827296286
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 1.24653
XYZ format geometry
-------------------
2
geometry
C -0.62326500 0.00000000 0.00000000
C 0.62326500 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.35560 | 1.24653
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.35753497E+04 0.000222
1 S 2.03523337E+03 0.001723
1 S 4.63225624E+02 0.008926
1 S 1.31200196E+02 0.035728
1 S 4.28530159E+01 0.110763
1 S 1.55841858E+01 0.242956
2 S 6.20671385E+00 0.414403
2 S 2.57648965E+00 0.237450
3 S 5.76963394E-01 1.000000
4 S 2.29728314E-01 1.000000
5 S 9.51644400E-02 1.000000
6 S 4.84754014E-02 1.000000
7 P 3.46972322E+01 0.005333
7 P 7.95826228E+00 0.035864
7 P 2.37808269E+00 0.142159
7 P 8.14332082E-01 0.342705
8 P 2.88875473E-01 0.464458
9 P 1.00568237E-01 0.249558
10 D 1.09700000E+00 1.000000
11 D 3.18000000E-01 1.000000
12 D 9.09853364E-02 1.000000
13 F 7.61000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C Def2-TZVPD 13 43 6s3p3d1f
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
no constraints, skipping 0.000000000000000E+000
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
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 -0.62326500 0.00000000 0.00000000
2 C 6.0000 0.62326500 0.00000000 0.00000000
Atomic Mass
-----------
C 12.000000
Effective nuclear repulsion energy (a.u.) 15.2827296286
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C Def2-TZVPD 13 43 6s3p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 12
Alpha electrons : 6
Beta electrons : 6
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: 86
number of shells: 26
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.85598E-06
Largest S eigenvalue : 9.85598E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
9.86D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -75.34266145
Non-variational initial energy
------------------------------
Total energy = -75.622610
1-e energy = -130.720422
2-e energy = 39.815083
HOMO = -0.317020
LUMO = -0.237530
Time after variat. SCF: 8.5
Time prior to 1st pass: 8.5
Grid integrated density: 12.002207244048
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256354
Stack Space remaining (MW): 62.26 62258652
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -75.8834780165 -9.12D+01 5.88D-03 4.17D-01 8.9
d= 0,ls=0.0,diis 2 -75.9019608964 -1.85D-02 3.11D-03 6.52D-02 9.3
d= 0,ls=0.0,diis 3 -75.9088059332 -6.85D-03 6.95D-04 1.17D-02 9.7
d= 0,ls=0.0,diis 4 -75.9103396186 -1.53D-03 3.35D-04 8.33D-04 10.0
d= 0,ls=0.0,diis 5 -75.9100132397 3.26D-04 2.34D-04 3.35D-03 10.4
Resetting Diis
d= 0,ls=0.0,diis 6 -75.9104436230 -4.30D-04 9.65D-06 1.25D-06 10.8
d= 0,ls=0.0,diis 7 -75.9104437822 -1.59D-07 7.97D-07 6.67D-09 11.3
Total DFT energy = -75.910443782202
One electron energy = -131.321138387066
Coulomb energy = 50.678652668657
Exchange-Corr. energy = -10.550687692434
Nuclear repulsion energy = 15.282729628640
Numeric. integr. density = 12.000000382053
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.028966D+01
MO Center= -1.4D-04, 1.1D-17, 1.7D-17, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.425589 1 C s 45 0.425497 2 C s
1 0.330638 1 C s 44 0.330567 2 C s
3 0.063655 1 C s 4 -0.063748 1 C s
46 0.063641 2 C s 47 -0.063734 2 C s
Vector 2 Occ=2.000000D+00 E=-1.028800D+01
MO Center= 1.4D-04, 7.4D-18, -2.6D-17, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.425669 1 C s 45 -0.425761 2 C s
1 0.330728 1 C s 44 -0.330800 2 C s
3 0.063959 1 C s 46 -0.063973 2 C s
4 -0.062187 1 C s 47 0.062201 2 C s
Vector 3 Occ=2.000000D+00 E=-7.944198D-01
MO Center= -7.9D-08, -2.8D-16, -2.5D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.345201 1 C s 46 0.345201 2 C s
2 -0.171305 1 C s 45 -0.171305 2 C s
7 0.164039 1 C px 50 -0.164039 2 C px
4 0.126507 1 C s 47 0.126507 2 C s
1 -0.082539 1 C s 44 -0.082539 2 C s
Vector 4 Occ=2.000000D+00 E=-4.128136D-01
MO Center= -1.1D-06, -1.1D-15, 1.4D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.306318 1 C s 46 -0.306318 2 C s
4 0.277353 1 C s 47 -0.277353 2 C s
7 -0.159671 1 C px 50 -0.159670 2 C px
2 -0.152808 1 C s 45 0.152808 2 C s
10 -0.118955 1 C px 53 -0.118954 2 C px
Vector 5 Occ=2.000000D+00 E=-3.331184D-01
MO Center= 9.8D-07, 5.9D-17, -5.0D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.327065 1 C pz 52 0.327066 2 C pz
12 0.259898 1 C pz 55 0.259899 2 C pz
15 0.123920 1 C pz 58 0.123921 2 C pz
18 0.027733 1 C dxz 61 -0.027733 2 C dxz
24 0.027388 1 C dxz 67 -0.027388 2 C dxz
Vector 6 Occ=2.000000D+00 E=-3.331184D-01
MO Center= -6.3D-07, -2.7D-15, -2.3D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.327066 1 C py 51 0.327065 2 C py
11 0.259899 1 C py 54 0.259899 2 C py
14 0.123921 1 C py 57 0.123921 2 C py
17 0.027733 1 C dxy 60 -0.027733 2 C dxy
23 0.027388 1 C dxy 66 -0.027388 2 C dxy
Vector 7 Occ=0.000000D+00 E=-2.678997D-01
MO Center= 1.3D-06, 2.8D-15, 4.8D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.347171 1 C px 50 -0.347171 2 C px
10 0.242566 1 C px 53 -0.242566 2 C px
4 -0.222228 1 C s 47 -0.222229 2 C s
5 -0.164354 1 C s 48 -0.164354 2 C s
13 0.127735 1 C px 56 -0.127735 2 C px
Vector 8 Occ=0.000000D+00 E=-6.889997D-03
MO Center= 1.0D-06, 2.3D-15, -2.5D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.445541 1 C dxy 72 0.445541 2 C dxy
11 -0.340796 1 C py 54 0.340796 2 C py
8 -0.323012 1 C py 51 0.323013 2 C py
23 0.061358 1 C dxy 66 0.061358 2 C dxy
17 0.028930 1 C dxy 60 0.028930 2 C dxy
Vector 9 Occ=0.000000D+00 E=-6.889997D-03
MO Center= -8.5D-07, -3.6D-16, -2.4D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.445541 1 C dxz 73 0.445541 2 C dxz
12 -0.340796 1 C pz 55 0.340796 2 C pz
9 -0.323013 1 C pz 52 0.323012 2 C pz
24 0.061358 1 C dxz 67 0.061358 2 C dxz
18 0.028930 1 C dxz 61 0.028930 2 C dxz
Vector 10 Occ=0.000000D+00 E= 2.449847D-02
MO Center= 1.7D-06, 1.2D-15, -1.3D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.148469 1 C s 49 3.148475 2 C s
28 -0.843413 1 C dxx 71 -0.843414 2 C dxx
31 -0.756655 1 C dyy 33 -0.756655 1 C dzz
74 -0.756656 2 C dyy 76 -0.756656 2 C dzz
5 -0.606109 1 C s 48 -0.606110 2 C s
Vector 11 Occ=0.000000D+00 E= 4.423729D-02
MO Center= -1.5D-06, -1.2D-14, 5.4D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.609802 1 C s 49 -7.609799 2 C s
31 -1.317658 1 C dyy 33 -1.317658 1 C dzz
74 1.317657 2 C dyy 76 1.317657 2 C dzz
28 -1.044545 1 C dxx 71 1.044544 2 C dxx
13 0.813528 1 C px 56 0.813528 2 C px
Vector 12 Occ=0.000000D+00 E= 1.429967D-01
MO Center= 5.1D-07, -1.3D-15, 1.5D-15, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.442774 1 C dxx 71 -1.442775 2 C dxx
13 -1.404516 1 C px 56 1.404515 2 C px
5 1.316388 1 C s 48 1.316388 2 C s
6 -0.713051 1 C s 49 -0.713048 2 C s
31 0.491313 1 C dyy 33 0.491313 1 C dzz
Vector 13 Occ=0.000000D+00 E= 1.693380D-01
MO Center= -1.2D-06, -5.2D-15, -1.4D-15, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.824066 1 C py 57 0.824069 2 C py
29 -0.733303 1 C dxy 72 0.733300 2 C dxy
11 -0.576426 1 C py 54 -0.576426 2 C py
8 -0.132397 1 C py 51 -0.132397 2 C py
40 0.104150 1 C fyyy 42 0.104150 1 C fyzz
Vector 14 Occ=0.000000D+00 E= 1.693380D-01
MO Center= 2.6D-06, 3.9D-15, -1.3D-14, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.824071 1 C pz 58 0.824064 2 C pz
30 -0.733298 1 C dxz 73 0.733305 2 C dxz
12 -0.576426 1 C pz 55 -0.576426 2 C pz
9 -0.132397 1 C pz 52 -0.132398 2 C pz
41 0.104150 1 C fyyz 43 0.104150 1 C fzzz
Vector 15 Occ=0.000000D+00 E= 1.829777D-01
MO Center= 4.5D-07, -2.3D-15, -2.3D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.922426 1 C dyz 75 0.922427 2 C dyz
20 0.041943 1 C dyz 63 0.041943 2 C dyz
Vector 16 Occ=0.000000D+00 E= 1.829778D-01
MO Center= 4.5D-07, -1.1D-14, -1.4D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.461213 1 C dyy 33 -0.461212 1 C dzz
74 0.461213 2 C dyy 76 -0.461214 2 C dzz
Vector 17 Occ=0.000000D+00 E= 2.017971D-01
MO Center= -2.4D-06, -1.1D-14, -5.2D-15, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.490024 1 C pz 58 -4.490026 2 C pz
30 3.956319 1 C dxz 73 3.956318 2 C dxz
9 0.234669 1 C pz 52 -0.234669 2 C pz
24 -0.209436 1 C dxz 67 -0.209436 2 C dxz
12 -0.081440 1 C pz 55 0.081441 2 C pz
Vector 18 Occ=0.000000D+00 E= 2.017971D-01
MO Center= 1.3D-06, 5.9D-14, 6.7D-15, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.490025 1 C py 57 -4.490025 2 C py
29 3.956318 1 C dxy 72 3.956319 2 C dxy
8 0.234669 1 C py 51 -0.234669 2 C py
23 -0.209436 1 C dxy 66 -0.209436 2 C dxy
11 -0.081441 1 C py 54 0.081441 2 C py
Vector 19 Occ=0.000000D+00 E= 2.153345D-01
MO Center= 1.7D-06, 1.2D-14, 8.0D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.593139 1 C s 49 5.593152 2 C s
28 -3.112421 1 C dxx 71 -3.112424 2 C dxx
31 -2.030530 1 C dyy 33 -2.030530 1 C dzz
74 -2.030533 2 C dyy 76 -2.030533 2 C dzz
13 -1.056143 1 C px 56 1.056141 2 C px
Vector 20 Occ=0.000000D+00 E= 2.353296D-01
MO Center= -1.6D-06, -4.0D-14, 6.8D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.246251 1 C s 49 -12.246246 2 C s
31 -3.195280 1 C dyy 33 -3.195280 1 C dzz
74 3.195278 2 C dyy 76 3.195278 2 C dzz
28 -3.146041 1 C dxx 71 3.146037 2 C dxx
13 1.576962 1 C px 56 1.576964 2 C px
Vector 21 Occ=0.000000D+00 E= 2.656809D-01
MO Center= -6.7D-07, -1.2D-14, -8.7D-15, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.252917 1 C s 49 -2.252918 2 C s
31 -1.637986 1 C dyy 33 -1.637986 1 C dzz
74 1.637986 2 C dyy 76 1.637986 2 C dzz
4 -0.781458 1 C s 47 0.781458 2 C s
13 -0.339531 1 C px 56 -0.339531 2 C px
Vector 22 Occ=0.000000D+00 E= 2.936420D-01
MO Center= -4.4D-07, -2.5D-14, 7.6D-15, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.330061 1 C dyy 33 -1.330061 1 C dzz
74 -1.330061 2 C dyy 76 1.330061 2 C dzz
25 -0.052108 1 C dyy 27 0.052108 1 C dzz
68 0.052108 2 C dyy 70 -0.052108 2 C dzz
Vector 23 Occ=0.000000D+00 E= 2.936420D-01
MO Center= -4.4D-07, 1.6D-14, -9.2D-15, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.660123 1 C dyz 75 -2.660123 2 C dyz
26 -0.104217 1 C dyz 69 0.104217 2 C dyz
20 0.034680 1 C dyz 63 -0.034680 2 C dyz
38 -0.033292 1 C fxyz 81 -0.033292 2 C fxyz
Vector 24 Occ=0.000000D+00 E= 3.043971D-01
MO Center= -3.4D-07, 7.4D-15, 1.7D-15, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.796507 1 C dxy 72 -1.796506 2 C dxy
11 -0.468426 1 C py 54 -0.468426 2 C py
40 0.088688 1 C fyyy 42 0.088688 1 C fyzz
83 0.088688 2 C fyyy 85 0.088688 2 C fyzz
14 0.087043 1 C py 57 0.087041 2 C py
Vector 25 Occ=0.000000D+00 E= 3.043971D-01
MO Center= -2.1D-07, -1.5D-15, 2.6D-15, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.796507 1 C dxz 73 -1.796507 2 C dxz
12 -0.468426 1 C pz 55 -0.468426 2 C pz
41 0.088688 1 C fyyz 43 0.088688 1 C fzzz
84 0.088688 2 C fyyz 86 0.088688 2 C fzzz
15 0.087041 1 C pz 58 0.087042 2 C pz
Vector 26 Occ=0.000000D+00 E= 4.486625D-01
MO Center= 6.9D-08, -6.3D-15, 6.6D-16, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 5.408410 1 C px 56 -5.408410 2 C px
28 3.115828 1 C dxx 71 3.115829 2 C dxx
5 -2.611992 1 C s 48 -2.611992 2 C s
10 -0.951905 1 C px 53 0.951905 2 C px
6 0.636214 1 C s 49 0.636211 2 C s
Vector 27 Occ=0.000000D+00 E= 5.096909D-01
MO Center= 4.2D-08, 7.8D-14, 1.8D-15, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.108453 1 C py 57 -10.108453 2 C py
29 6.124698 1 C dxy 72 6.124698 2 C dxy
11 -1.426056 1 C py 54 1.426057 2 C py
35 0.201189 1 C fxxy 78 -0.201189 2 C fxxy
40 0.200084 1 C fyyy 42 0.200084 1 C fyzz
Vector 28 Occ=0.000000D+00 E= 5.096909D-01
MO Center= -1.1D-07, -3.2D-15, -8.3D-15, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.108453 1 C pz 58 -10.108453 2 C pz
30 6.124698 1 C dxz 73 6.124698 2 C dxz
12 -1.426057 1 C pz 55 1.426057 2 C pz
36 0.201189 1 C fxxz 79 -0.201189 2 C fxxz
41 0.200084 1 C fyyz 43 0.200084 1 C fzzz
Vector 29 Occ=0.000000D+00 E= 5.962746D-01
MO Center= -3.5D-06, -6.8D-15, 1.6D-14, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.183266 1 C s 49 -5.183220 2 C s
28 -2.339497 1 C dxx 71 2.339457 2 C dxx
3 -1.648317 1 C s 46 1.648298 2 C s
31 -1.507749 1 C dyy 33 -1.507749 1 C dzz
74 1.507723 2 C dyy 76 1.507724 2 C dzz
Vector 30 Occ=0.000000D+00 E= 5.992088D-01
MO Center= 4.5D-06, -4.2D-15, -6.4D-15, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.094454 1 C s 48 7.094455 2 C s
6 5.443553 1 C s 49 5.443606 2 C s
28 -4.522865 1 C dxx 71 -4.522889 2 C dxx
31 -3.027416 1 C dyy 33 -3.027416 1 C dzz
74 -3.027433 2 C dyy 76 -3.027433 2 C dzz
Vector 31 Occ=0.000000D+00 E= 6.430172D-01
MO Center= -1.1D-06, -4.5D-14, -2.1D-14, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.044893 1 C s 49 -11.044888 2 C s
31 -4.894348 1 C dyy 33 -4.894348 1 C dzz
74 4.894345 2 C dyy 76 4.894345 2 C dzz
28 -4.761513 1 C dxx 71 4.761510 2 C dxx
4 -3.204082 1 C s 47 3.204082 2 C s
Vector 32 Occ=0.000000D+00 E= 7.514090D-01
MO Center= -6.0D-08, -3.9D-15, -1.6D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.227131 1 C dyz 69 1.227131 2 C dyz
32 -0.616090 1 C dyz 75 -0.616090 2 C dyz
Vector 33 Occ=0.000000D+00 E= 7.514092D-01
MO Center= -6.1D-08, 3.0D-16, 1.4D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.613565 1 C dyy 27 -0.613565 1 C dzz
68 0.613565 2 C dyy 70 -0.613565 2 C dzz
31 -0.308045 1 C dyy 33 0.308045 1 C dzz
74 -0.308045 2 C dyy 76 0.308045 2 C dzz
Vector 34 Occ=0.000000D+00 E= 8.442728D-01
MO Center= 3.2D-07, 2.4D-15, 6.8D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.238490 1 C dxy 66 -1.238491 2 C dxy
29 -0.830792 1 C dxy 72 0.830792 2 C dxy
11 -0.767662 1 C py 54 -0.767661 2 C py
14 0.391796 1 C py 57 0.391796 2 C py
40 0.160251 1 C fyyy 42 0.160251 1 C fyzz
Vector 35 Occ=0.000000D+00 E= 8.442728D-01
MO Center= 7.4D-08, 1.7D-15, 7.0D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.238490 1 C dxz 67 -1.238491 2 C dxz
30 -0.830791 1 C dxz 73 0.830792 2 C dxz
12 -0.767662 1 C pz 55 -0.767661 2 C pz
15 0.391797 1 C pz 58 0.391796 2 C pz
41 0.160252 1 C fyyz 43 0.160251 1 C fzzz
Vector 36 Occ=0.000000D+00 E= 1.002270D+00
MO Center= 4.9D-08, 1.7D-15, 7.2D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.562482 1 C px 56 -3.562483 2 C px
4 -1.506000 1 C s 47 -1.505993 2 C s
6 1.218201 1 C s 49 1.218200 2 C s
10 -1.160737 1 C px 53 1.160733 2 C px
28 0.901393 1 C dxx 71 0.901394 2 C dxx
Vector 37 Occ=0.000000D+00 E= 1.007171D+00
MO Center= 7.4D-08, -4.4D-15, -2.8D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.813313 1 C dyz 69 -1.813314 2 C dyz
32 -1.286229 1 C dyz 75 1.286229 2 C dyz
Vector 38 Occ=0.000000D+00 E= 1.007172D+00
MO Center= 7.4D-08, -4.4D-15, -3.9D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.906662 1 C dyy 27 -0.906651 1 C dzz
68 -0.906652 2 C dyy 70 0.906662 2 C dzz
31 -0.643110 1 C dyy 33 0.643120 1 C dzz
74 0.643120 2 C dyy 76 -0.643110 2 C dzz
Vector 39 Occ=0.000000D+00 E= 1.098678D+00
MO Center= -2.3D-06, 5.6D-15, 1.4D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.809699 1 C py 54 1.809699 2 C py
8 -0.748857 1 C py 51 -0.748853 2 C py
35 -0.628881 1 C fxxy 78 -0.628877 2 C fxxy
40 -0.577588 1 C fyyy 42 -0.577588 1 C fyzz
83 -0.577587 2 C fyyy 85 -0.577587 2 C fyzz
Vector 40 Occ=0.000000D+00 E= 1.098678D+00
MO Center= 1.8D-07, 2.4D-15, -1.4D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.809699 1 C pz 55 1.809698 2 C pz
9 -0.748855 1 C pz 52 -0.748855 2 C pz
36 -0.628879 1 C fxxz 79 -0.628879 2 C fxxz
41 -0.577588 1 C fyyz 43 -0.577587 1 C fzzz
84 -0.577588 2 C fyyz 86 -0.577587 2 C fzzz
Vector 41 Occ=0.000000D+00 E= 1.104786D+00
MO Center= 1.9D-06, -4.6D-14, 3.9D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.951349 1 C py 57 -2.951352 2 C py
23 2.892386 1 C dxy 66 2.892383 2 C dxy
29 1.208371 1 C dxy 72 1.208375 2 C dxy
35 0.546772 1 C fxxy 78 -0.546776 2 C fxxy
8 0.418936 1 C py 51 -0.418941 2 C py
Vector 42 Occ=0.000000D+00 E= 1.104786D+00
MO Center= -3.3D-07, 4.1D-16, 1.9D-14, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.951351 1 C pz 58 -2.951350 2 C pz
24 2.892384 1 C dxz 67 2.892384 2 C dxz
30 1.208373 1 C dxz 73 1.208373 2 C dxz
36 0.546774 1 C fxxz 79 -0.546774 2 C fxxz
9 0.418939 1 C pz 52 -0.418938 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.244075D+00
MO Center= 1.9D-07, -7.9D-14, -1.2D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 18.423276 1 C s 47 -18.423272 2 C s
10 8.071244 1 C px 53 8.071245 2 C px
25 -2.849849 1 C dyy 27 -2.849849 1 C dzz
68 2.849846 2 C dyy 70 2.849846 2 C dzz
22 2.523344 1 C dxx 65 -2.523347 2 C dxx
Vector 44 Occ=0.000000D+00 E= 1.419761D+00
MO Center= 3.6D-07, -6.5D-15, 1.2D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.513206 1 C s 47 7.513217 2 C s
5 7.428036 1 C s 48 7.428036 2 C s
3 -5.184377 1 C s 46 -5.184382 2 C s
22 -4.986225 1 C dxx 65 -4.986228 2 C dxx
25 -4.407540 1 C dyy 27 -4.407539 1 C dzz
Vector 45 Occ=0.000000D+00 E= 1.466064D+00
MO Center= -6.7D-07, 8.4D-13, 2.5D-13, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.771964 1 C s 49 -8.771962 2 C s
22 -6.715594 1 C dxx 65 6.715590 2 C dxx
10 -5.843772 1 C px 53 -5.843772 2 C px
28 -4.982381 1 C dxx 71 4.982379 2 C dxx
3 -4.864738 1 C s 46 4.864735 2 C s
Vector 46 Occ=0.000000D+00 E= 1.506472D+00
MO Center= 3.1D-08, -5.2D-13, -1.4D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.123015 1 C py 57 -6.123015 2 C py
11 -4.597334 1 C py 54 4.597334 2 C py
29 3.444701 1 C dxy 72 3.444701 2 C dxy
23 -2.739316 1 C dxy 66 -2.739316 2 C dxy
8 0.833107 1 C py 51 -0.833107 2 C py
Vector 47 Occ=0.000000D+00 E= 1.506472D+00
MO Center= 6.2D-08, 4.1D-15, 1.2D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.123015 1 C pz 58 -6.123015 2 C pz
12 -4.597334 1 C pz 55 4.597334 2 C pz
30 3.444701 1 C dxz 73 3.444701 2 C dxz
24 -2.739316 1 C dxz 67 -2.739316 2 C dxz
9 0.833107 1 C pz 52 -0.833107 2 C pz
Vector 48 Occ=0.000000D+00 E= 1.566269D+00
MO Center= -6.5D-08, -3.3D-15, -3.3D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -4.626131 1 C s 48 -4.626131 2 C s
4 4.336439 1 C s 47 4.336441 2 C s
10 -3.282834 1 C px 53 3.282834 2 C px
13 3.157963 1 C px 56 -3.157963 2 C px
28 2.703597 1 C dxx 71 2.703596 2 C dxx
Vector 49 Occ=0.000000D+00 E= 1.862646D+00
MO Center= -3.5D-08, -1.3D-13, -1.7D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 41.993014 1 C s 47 -41.993013 2 C s
10 28.764387 1 C px 53 28.764387 2 C px
22 8.614546 1 C dxx 65 -8.614546 2 C dxx
25 -3.662752 1 C dyy 27 -3.662752 1 C dzz
68 3.662752 2 C dyy 70 3.662752 2 C dzz
Vector 50 Occ=0.000000D+00 E= 2.458506D+00
MO Center= -4.7D-08, -4.3D-16, 1.1D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.149725 1 C fxyy 39 -1.149725 1 C fxzz
80 -1.149725 2 C fxyy 82 1.149725 2 C fxzz
25 -0.208370 1 C dyy 27 0.208369 1 C dzz
68 -0.208368 2 C dyy 70 0.208370 2 C dzz
19 0.144336 1 C dyy 21 -0.144336 1 C dzz
Vector 51 Occ=0.000000D+00 E= 2.458506D+00
MO Center= -4.7D-08, -1.2D-15, 1.4D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.299450 1 C fxyz 81 -2.299450 2 C fxyz
26 -0.416738 1 C dyz 69 -0.416738 2 C dyz
20 0.288671 1 C dyz 63 0.288671 2 C dyz
32 0.136413 1 C dyz 75 0.136413 2 C dyz
Vector 52 Occ=0.000000D+00 E= 2.498755D+00
MO Center= -2.0D-07, 4.1D-16, 2.3D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.583384 1 C fyyz 84 1.583384 2 C fyyz
43 -0.527795 1 C fzzz 86 -0.527794 2 C fzzz
42 0.040571 1 C fyzz 85 0.040571 2 C fyzz
Vector 53 Occ=0.000000D+00 E= 2.498755D+00
MO Center= -2.0D-07, 2.3D-16, 6.6D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.583385 1 C fyzz 85 1.583384 2 C fyzz
40 -0.527794 1 C fyyy 83 -0.527794 2 C fyyy
41 -0.040571 1 C fyyz 84 -0.040571 2 C fyyz
Vector 54 Occ=0.000000D+00 E= 2.575839D+00
MO Center= -8.1D-08, 3.0D-15, -1.4D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.035845 1 C dxy 60 -1.035845 2 C dxy
35 0.876788 1 C fxxy 78 0.876789 2 C fxxy
23 -0.814185 1 C dxy 66 0.814185 2 C dxy
29 0.460808 1 C dxy 72 -0.460808 2 C dxy
8 -0.192645 1 C py 51 -0.192645 2 C py
Vector 55 Occ=0.000000D+00 E= 2.575839D+00
MO Center= -9.8D-08, 1.7D-15, -1.8D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.035845 1 C dxz 61 -1.035845 2 C dxz
36 0.876788 1 C fxxz 79 0.876789 2 C fxxz
24 -0.814185 1 C dxz 67 0.814185 2 C dxz
30 0.460807 1 C dxz 73 -0.460808 2 C dxz
9 -0.192645 1 C pz 52 -0.192645 2 C pz
Vector 56 Occ=0.000000D+00 E= 2.779733D+00
MO Center= 1.9D-08, 6.0D-15, -3.1D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.607665 1 C s 47 5.607667 2 C s
3 -3.667064 1 C s 46 -3.667064 2 C s
25 -2.505419 1 C dyy 27 -2.505419 1 C dzz
68 -2.505419 2 C dyy 70 -2.505419 2 C dzz
13 1.443671 1 C px 56 -1.443672 2 C px
Vector 57 Occ=0.000000D+00 E= 2.877365D+00
MO Center= 2.0D-07, 5.6D-16, 4.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.674765 1 C fyzz 85 -1.674764 2 C fyzz
41 0.628571 1 C fyyz 84 -0.628572 2 C fyyz
40 -0.558253 1 C fyyy 83 0.558254 2 C fyyy
43 -0.209524 1 C fzzz 86 0.209523 2 C fzzz
Vector 58 Occ=0.000000D+00 E= 2.877365D+00
MO Center= 2.0D-07, 8.8D-17, 6.0D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.674764 1 C fyyz 84 -1.674765 2 C fyyz
42 -0.628572 1 C fyzz 85 0.628571 2 C fyzz
43 -0.558254 1 C fzzz 86 0.558253 2 C fzzz
40 0.209523 1 C fyyy 83 -0.209524 2 C fyyy
Vector 59 Occ=0.000000D+00 E= 2.895740D+00
MO Center= 1.1D-07, 1.2D-14, -7.6D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.177272 1 C s 47 -20.177260 2 C s
3 -9.372566 1 C s 46 9.372559 2 C s
25 -5.568077 1 C dyy 27 -5.568077 1 C dzz
68 5.568074 2 C dyy 70 5.568073 2 C dzz
22 -3.963227 1 C dxx 65 3.963222 2 C dxx
Vector 60 Occ=0.000000D+00 E= 2.919095D+00
MO Center= 1.3D-07, -2.7D-14, 2.8D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.576987 1 C dxy 66 2.576987 2 C dxy
35 2.507244 1 C fxxy 78 -2.507244 2 C fxxy
14 1.384321 1 C py 57 -1.384321 2 C py
17 -0.798390 1 C dxy 60 -0.798391 2 C dxy
29 0.474899 1 C dxy 72 0.474899 2 C dxy
Vector 61 Occ=0.000000D+00 E= 2.919095D+00
MO Center= -1.6D-07, 8.3D-16, -2.6D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.576987 1 C dxz 67 2.576987 2 C dxz
36 2.507244 1 C fxxz 79 -2.507244 2 C fxxz
15 1.384321 1 C pz 58 -1.384321 2 C pz
18 -0.798391 1 C dxz 61 -0.798391 2 C dxz
30 0.474899 1 C dxz 73 0.474899 2 C dxz
Vector 62 Occ=0.000000D+00 E= 3.020403D+00
MO Center= -7.8D-09, 1.2D-13, 1.1D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.850799 1 C py 54 1.850798 2 C py
40 -1.474888 1 C fyyy 42 -1.474887 1 C fyzz
83 -1.474887 2 C fyyy 85 -1.474888 2 C fyzz
35 -1.205666 1 C fxxy 78 -1.205666 2 C fxxy
8 0.483032 1 C py 51 0.483032 2 C py
Vector 63 Occ=0.000000D+00 E= 3.020403D+00
MO Center= 3.5D-08, 1.7D-14, -1.7D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.850800 1 C pz 55 1.850797 2 C pz
41 -1.474888 1 C fyyz 43 -1.474888 1 C fzzz
84 -1.474886 2 C fyyz 86 -1.474888 2 C fzzz
36 -1.205665 1 C fxxz 79 -1.205667 2 C fxxz
9 0.483032 1 C pz 52 0.483032 2 C pz
Vector 64 Occ=0.000000D+00 E= 3.032347D+00
MO Center= -8.9D-07, -1.1D-14, -9.4D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.724870 1 C dyy 21 -0.724870 1 C dzz
62 0.724869 2 C dyy 64 -0.724869 2 C dzz
25 -0.404814 1 C dyy 27 0.404812 1 C dzz
68 -0.404811 2 C dyy 70 0.404813 2 C dzz
37 -0.292047 1 C fxyy 39 0.292048 1 C fxzz
Vector 65 Occ=0.000000D+00 E= 3.032347D+00
MO Center= -8.9D-07, -1.8D-14, -1.2D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.449740 1 C dyz 63 1.449738 2 C dyz
26 -0.809626 1 C dyz 69 -0.809625 2 C dyz
38 -0.584095 1 C fxyz 81 0.584094 2 C fxyz
32 0.238268 1 C dyz 75 0.238268 2 C dyz
Vector 66 Occ=0.000000D+00 E= 3.120767D+00
MO Center= 9.3D-07, -1.9D-15, 5.8D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.735045 1 C dyy 21 -0.735045 1 C dzz
62 -0.735046 2 C dyy 64 0.735047 2 C dzz
25 -0.677922 1 C dyy 27 0.677923 1 C dzz
68 0.677924 2 C dyy 70 -0.677922 2 C dzz
37 -0.442037 1 C fxyy 39 0.442037 1 C fxzz
Vector 67 Occ=0.000000D+00 E= 3.120767D+00
MO Center= 9.3D-07, -3.1D-15, -7.1D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.470091 1 C dyz 63 -1.470093 2 C dyz
26 -1.355845 1 C dyz 69 1.355846 2 C dyz
38 -0.884075 1 C fxyz 81 -0.884076 2 C fxyz
32 0.611589 1 C dyz 75 -0.611589 2 C dyz
Vector 68 Occ=0.000000D+00 E= 3.212326D+00
MO Center= 4.9D-07, -1.2D-13, 1.9D-13, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.034606 1 C s 47 30.034631 2 C s
3 -16.456539 1 C s 46 -16.456552 2 C s
22 -9.562364 1 C dxx 65 -9.562370 2 C dxx
25 -8.941673 1 C dyy 27 -8.941673 1 C dzz
68 -8.941680 2 C dyy 70 -8.941680 2 C dzz
Vector 69 Occ=0.000000D+00 E= 3.297926D+00
MO Center= -2.5D-07, -1.1D-13, -5.8D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.638302 1 C s 47 -24.638281 2 C s
3 -15.179339 1 C s 46 15.179329 2 C s
22 -8.784321 1 C dxx 65 8.784314 2 C dxx
25 -8.107349 1 C dyy 27 -8.107349 1 C dzz
68 8.107343 2 C dyy 70 8.107343 2 C dzz
Vector 70 Occ=0.000000D+00 E= 3.409386D+00
MO Center= -3.8D-07, 5.5D-15, 5.0D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.804670 1 C px 53 -3.804668 2 C px
4 -3.222202 1 C s 47 -3.222221 2 C s
5 2.941143 1 C s 48 2.941144 2 C s
13 -2.530683 1 C px 56 2.530681 2 C px
37 -2.442277 1 C fxyy 39 -2.442278 1 C fxzz
Vector 71 Occ=0.000000D+00 E= 3.413442D+00
MO Center= 4.1D-07, 1.9D-13, 6.4D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.494330 1 C py 54 -4.494331 2 C py
14 -4.036665 1 C py 57 4.036665 2 C py
23 2.414616 1 C dxy 66 2.414617 2 C dxy
29 -2.183195 1 C dxy 72 -2.183195 2 C dxy
40 -1.935103 1 C fyyy 42 -1.935102 1 C fyzz
Vector 72 Occ=0.000000D+00 E= 3.413442D+00
MO Center= -5.5D-08, 4.8D-15, 7.4D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.494330 1 C pz 55 -4.494331 2 C pz
15 -4.036665 1 C pz 58 4.036665 2 C pz
24 2.414617 1 C dxz 67 2.414616 2 C dxz
30 -2.183195 1 C dxz 73 -2.183195 2 C dxz
41 -1.935102 1 C fyyz 43 -1.935103 1 C fzzz
Vector 73 Occ=0.000000D+00 E= 3.483884D+00
MO Center= -5.0D-07, -7.5D-15, 5.5D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.419053 1 C fxxy 78 1.419053 2 C fxxy
17 -1.096497 1 C dxy 60 1.096496 2 C dxy
23 0.828189 1 C dxy 66 -0.828187 2 C dxy
40 -0.631347 1 C fyyy 42 -0.631347 1 C fyzz
83 -0.631345 2 C fyyy 85 -0.631346 2 C fyzz
Vector 74 Occ=0.000000D+00 E= 3.483884D+00
MO Center= 2.2D-07, 2.1D-16, -1.1D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.419053 1 C fxxz 79 1.419053 2 C fxxz
18 -1.096496 1 C dxz 61 1.096497 2 C dxz
24 0.828187 1 C dxz 67 -0.828189 2 C dxz
41 -0.631346 1 C fyyz 43 -0.631346 1 C fzzz
84 -0.631347 2 C fyyz 86 -0.631347 2 C fzzz
Vector 75 Occ=0.000000D+00 E= 3.504201D+00
MO Center= -2.2D-08, -8.7D-16, 3.7D-18, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.778080 1 C fxyz 81 3.778080 2 C fxyz
26 0.501045 1 C dyz 69 -0.501045 2 C dyz
20 0.369367 1 C dyz 63 -0.369367 2 C dyz
32 -0.049748 1 C dyz 75 0.049748 2 C dyz
Vector 76 Occ=0.000000D+00 E= 3.504201D+00
MO Center= -2.2D-08, -4.7D-16, 4.6D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.889041 1 C fxyy 39 -1.889039 1 C fxzz
80 1.889039 2 C fxyy 82 -1.889041 2 C fxzz
25 0.250522 1 C dyy 27 -0.250523 1 C dzz
68 -0.250523 2 C dyy 70 0.250522 2 C dzz
19 0.184683 1 C dyy 21 -0.184683 1 C dzz
Vector 77 Occ=0.000000D+00 E= 3.942064D+00
MO Center= 6.6D-08, -8.9D-14, -5.2D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.287964 1 C s 47 -24.287963 2 C s
10 20.820321 1 C px 53 20.820322 2 C px
22 7.274402 1 C dxx 65 -7.274403 2 C dxx
37 -3.114905 1 C fxyy 39 -3.114905 1 C fxzz
80 -3.114906 2 C fxyy 82 -3.114906 2 C fxzz
Vector 78 Occ=0.000000D+00 E= 4.416503D+00
MO Center= -7.8D-08, -5.0D-15, 4.2D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.654055 1 C s 47 8.654054 2 C s
3 -6.435675 1 C s 46 -6.435676 2 C s
25 -2.998466 1 C dyy 27 -2.998466 1 C dzz
68 -2.998466 2 C dyy 70 -2.998466 2 C dzz
10 1.833676 1 C px 53 -1.833674 2 C px
Vector 79 Occ=0.000000D+00 E= 4.598203D+00
MO Center= -3.5D-08, 2.0D-15, 3.0D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.658447 1 C fxxy 78 -3.658447 2 C fxxy
23 2.099598 1 C dxy 66 2.099598 2 C dxy
17 1.653718 1 C dxy 60 1.653718 2 C dxy
11 0.948049 1 C py 54 -0.948049 2 C py
40 -0.196663 1 C fyyy 42 -0.196663 1 C fyzz
Vector 80 Occ=0.000000D+00 E= 4.598203D+00
MO Center= 8.6D-09, 1.0D-16, -2.0D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.658447 1 C fxxz 79 -3.658447 2 C fxxz
24 2.099598 1 C dxz 67 2.099598 2 C dxz
18 1.653718 1 C dxz 61 1.653718 2 C dxz
12 0.948049 1 C pz 55 -0.948049 2 C pz
41 -0.196663 1 C fyyz 43 -0.196663 1 C fzzz
Vector 81 Occ=0.000000D+00 E= 5.536681D+00
MO Center= -1.2D-08, -1.2D-15, 9.9D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.060463 1 C s 47 -22.060463 2 C s
3 -7.614344 1 C s 46 7.614344 2 C s
25 -5.098861 1 C dyy 27 -5.098861 1 C dzz
68 5.098861 2 C dyy 70 5.098861 2 C dzz
22 -3.080098 1 C dxx 65 3.080098 2 C dxx
Vector 82 Occ=0.000000D+00 E= 7.847228D+00
MO Center= -4.4D-07, -5.9D-16, 1.2D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 18.470318 1 C s 47 18.470311 2 C s
25 -5.616055 1 C dyy 27 -5.616055 1 C dzz
68 -5.616052 2 C dyy 70 -5.616052 2 C dzz
3 -5.451876 1 C s 46 -5.451873 2 C s
22 -5.409826 1 C dxx 65 -5.409823 2 C dxx
Vector 83 Occ=0.000000D+00 E= 8.060500D+00
MO Center= 4.4D-07, 6.5D-16, 8.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.990238 1 C s 47 -11.990249 2 C s
22 -5.806264 1 C dxx 65 5.806268 2 C dxx
25 -4.647707 1 C dyy 27 -4.647707 1 C dzz
68 4.647710 2 C dyy 70 4.647710 2 C dzz
3 -3.799076 1 C s 46 3.799079 2 C s
Vector 84 Occ=0.000000D+00 E= 3.472079D+01
MO Center= -4.3D-06, -4.6D-17, -2.1D-17, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 3.922897 1 C s 46 -3.922872 2 C s
2 -2.707855 1 C s 45 2.707837 2 C s
16 -1.967380 1 C dxx 59 1.967367 2 C dxx
19 -1.826677 1 C dyy 21 -1.826677 1 C dzz
62 1.826665 2 C dyy 64 1.826665 2 C dzz
Vector 85 Occ=0.000000D+00 E= 3.476650D+01
MO Center= 4.3D-06, 5.5D-18, -4.6D-17, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 3.657240 1 C s 46 3.657267 2 C s
2 -2.692801 1 C s 45 -2.692819 2 C s
4 2.083261 1 C s 47 2.083264 2 C s
19 -1.819287 1 C dyy 21 -1.819287 1 C dzz
62 -1.819299 2 C dyy 64 -1.819299 2 C dzz
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 33.293112019734 0.000000000000
0.000000000000 0.000000000000 33.293112019734
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -6.000000 -6.000000 12.000000
1 1 0 0 0.000003 0.000002 0.000002 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -6.747911 -11.697234 -11.697234 16.646556
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -9.136521 -4.568261 -4.568261 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -9.136521 -4.568261 -4.568261 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 12
Alpha electrons : 6
Beta electrons : 6
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: 86
number of shells: 26
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.177800 0.000000 0.000000 0.000537 0.000000 0.000000
2 C 1.177800 0.000000 0.000000 -0.000537 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.10 |
----------------------------------------
| WALL | 0.01 | 0.12 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -75.91044378 0.0D+00 0.00054 0.00054 0.00000 0.00000 13.1
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 1.24653 -0.00054
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C Def2-TZVPD 13 43 6s3p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 12
Alpha electrons : 6
Beta electrons : 6
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: 86
number of shells: 26
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.87946E-06
Largest S eigenvalue : 9.87946E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
9.88D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Time after variat. SCF: 14.6
Time prior to 1st pass: 14.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256354
Stack Space remaining (MW): 62.26 62258652
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -75.9104438648 -9.12D+01 1.40D-05 7.95D-07 15.0
d= 0,ls=0.0,diis 2 -75.9104439256 -6.07D-08 4.23D-06 2.81D-07 15.4
Total DFT energy = -75.910443925561
One electron energy = -131.308975836196
Coulomb energy = 50.671398946641
Exchange-Corr. energy = -10.550132562913
Nuclear repulsion energy = 15.277265526908
Numeric. integr. density = 12.000000381060
Total iterative time = 0.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.028982D+01
MO Center= -1.1D-03, -2.4D-19, 1.3D-18, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.425927 1 C s 45 0.425161 2 C s
1 0.330900 1 C s 44 0.330306 2 C s
3 0.063701 1 C s 4 -0.063793 1 C s
46 0.063586 2 C s 47 -0.063681 2 C s
Vector 2 Occ=2.000000D+00 E=-1.028817D+01
MO Center= 1.1D-03, -2.5D-19, 8.7D-19, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.425333 1 C s 45 -0.426098 2 C s
1 0.330467 1 C s 44 -0.331061 2 C s
3 0.063901 1 C s 46 -0.064016 2 C s
4 -0.062126 1 C s 47 0.062241 2 C s
Vector 3 Occ=2.000000D+00 E=-7.943554D-01
MO Center= -1.2D-06, -1.5D-16, 7.4D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.345091 1 C s 46 0.345090 2 C s
2 -0.171281 1 C s 45 -0.171281 2 C s
7 0.163962 1 C px 50 -0.163962 2 C px
4 0.126749 1 C s 47 0.126748 2 C s
1 -0.082527 1 C s 44 -0.082526 2 C s
Vector 4 Occ=2.000000D+00 E=-4.129170D-01
MO Center= -9.1D-06, 2.7D-16, 8.1D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.306377 1 C s 46 -0.306376 2 C s
4 0.277490 1 C s 47 -0.277488 2 C s
7 -0.159622 1 C px 50 -0.159618 2 C px
2 -0.152830 1 C s 45 0.152830 2 C s
10 -0.118848 1 C px 53 -0.118845 2 C px
Vector 5 Occ=2.000000D+00 E=-3.330858D-01
MO Center= -2.5D-06, 7.1D-17, 1.9D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.327054 1 C pz 52 0.327053 2 C pz
12 0.259922 1 C pz 55 0.259920 2 C pz
15 0.123959 1 C pz 58 0.123958 2 C pz
18 0.027713 1 C dxz 61 -0.027713 2 C dxz
24 0.027397 1 C dxz 67 -0.027398 2 C dxz
Vector 6 Occ=2.000000D+00 E=-3.330858D-01
MO Center= -2.7D-06, -5.9D-16, 2.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.327055 1 C py 51 0.327053 2 C py
11 0.259922 1 C py 54 0.259920 2 C py
14 0.123959 1 C py 57 0.123958 2 C py
17 0.027713 1 C dxy 60 -0.027713 2 C dxy
23 0.027397 1 C dxy 66 -0.027398 2 C dxy
Vector 7 Occ=0.000000D+00 E=-2.679328D-01
MO Center= 9.9D-06, 6.3D-16, -1.7D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.347156 1 C px 50 -0.347157 2 C px
10 0.242583 1 C px 53 -0.242583 2 C px
4 -0.222006 1 C s 47 -0.222009 2 C s
5 -0.164311 1 C s 48 -0.164311 2 C s
13 0.127753 1 C px 56 -0.127754 2 C px
Vector 8 Occ=0.000000D+00 E=-7.044649D-03
MO Center= 1.7D-06, -1.2D-16, 1.3D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.444534 1 C dxz 73 0.444533 2 C dxz
12 -0.340758 1 C pz 55 0.340758 2 C pz
9 -0.323121 1 C pz 52 0.323122 2 C pz
24 0.061367 1 C dxz 67 0.061366 2 C dxz
18 0.028916 1 C dxz 61 0.028916 2 C dxz
Vector 9 Occ=0.000000D+00 E=-7.044649D-03
MO Center= 1.9D-06, -1.2D-15, 2.7D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.444534 1 C dxy 72 0.444533 2 C dxy
11 -0.340758 1 C py 54 0.340758 2 C py
8 -0.323121 1 C py 51 0.323122 2 C py
23 0.061367 1 C dxy 66 0.061366 2 C dxy
17 0.028916 1 C dxy 60 0.028916 2 C dxy
Vector 10 Occ=0.000000D+00 E= 2.448748D-02
MO Center= -3.0D-05, 3.1D-15, 1.5D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.148436 1 C s 49 3.148320 2 C s
28 -0.843284 1 C dxx 71 -0.843269 2 C dxx
31 -0.756628 1 C dyy 33 -0.756628 1 C dzz
74 -0.756609 2 C dyy 76 -0.756609 2 C dzz
5 -0.606207 1 C s 48 -0.606206 2 C s
Vector 11 Occ=0.000000D+00 E= 4.422716D-02
MO Center= 2.5D-05, 6.4D-15, 1.1D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.607125 1 C s 49 -7.607182 2 C s
31 -1.317249 1 C dyy 33 -1.317249 1 C dzz
74 1.317262 2 C dyy 76 1.317262 2 C dzz
28 -1.044029 1 C dxx 71 1.044050 2 C dxx
13 0.813568 1 C px 56 0.813564 2 C px
Vector 12 Occ=0.000000D+00 E= 1.429949D-01
MO Center= -5.5D-07, -1.1D-15, -4.8D-15, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.441762 1 C dxx 71 -1.441750 2 C dxx
13 -1.402514 1 C px 56 1.402522 2 C px
5 1.315781 1 C s 48 1.315782 2 C s
6 -0.713696 1 C s 49 -0.713744 2 C s
31 0.491484 1 C dyy 33 0.491484 1 C dzz
Vector 13 Occ=0.000000D+00 E= 1.693446D-01
MO Center= -2.4D-05, 9.7D-15, 2.8D-14, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.824071 1 C pz 58 0.824135 2 C pz
30 -0.733215 1 C dxz 73 0.733156 2 C dxz
12 -0.576510 1 C pz 55 -0.576511 2 C pz
9 -0.132408 1 C pz 52 -0.132404 2 C pz
41 0.104158 1 C fyyz 43 0.104158 1 C fzzz
Vector 14 Occ=0.000000D+00 E= 1.693446D-01
MO Center= -2.5D-05, 2.3D-14, 4.2D-15, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.824071 1 C py 57 0.824136 2 C py
29 -0.733216 1 C dxy 72 0.733155 2 C dxy
11 -0.576510 1 C py 54 -0.576511 2 C py
8 -0.132408 1 C py 51 -0.132404 2 C py
40 0.104158 1 C fyyy 42 0.104158 1 C fyzz
Vector 15 Occ=0.000000D+00 E= 1.829631D-01
MO Center= -3.2D-06, -1.1D-14, -3.5D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.922461 1 C dyz 75 0.922453 2 C dyz
20 0.041941 1 C dyz 63 0.041941 2 C dyz
Vector 16 Occ=0.000000D+00 E= 1.829632D-01
MO Center= -3.2D-06, -1.6D-14, -1.8D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.461230 1 C dyy 33 -0.461230 1 C dzz
74 0.461226 2 C dyy 76 -0.461226 2 C dzz
Vector 17 Occ=0.000000D+00 E= 2.017641D-01
MO Center= 2.3D-05, -1.8D-14, 9.6D-16, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.484509 1 C py 57 -4.484495 2 C py
29 3.954213 1 C dxy 72 3.954224 2 C dxy
8 0.234583 1 C py 51 -0.234585 2 C py
23 -0.209264 1 C dxy 66 -0.209264 2 C dxy
11 -0.081110 1 C py 54 0.081099 2 C py
Vector 18 Occ=0.000000D+00 E= 2.017641D-01
MO Center= 2.3D-05, -2.5D-15, -2.4D-14, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.484509 1 C pz 58 -4.484495 2 C pz
30 3.954213 1 C dxz 73 3.954223 2 C dxz
9 0.234583 1 C pz 52 -0.234585 2 C pz
24 -0.209264 1 C dxz 67 -0.209264 2 C dxz
12 -0.081110 1 C pz 55 0.081099 2 C pz
Vector 19 Occ=0.000000D+00 E= 2.153201D-01
MO Center= -3.8D-05, -7.7D-15, -3.0D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.593441 1 C s 49 5.593160 2 C s
28 -3.111967 1 C dxx 71 -3.111898 2 C dxx
31 -2.030603 1 C dyy 33 -2.030603 1 C dzz
74 -2.030531 2 C dyy 76 -2.030531 2 C dzz
13 -1.054598 1 C px 56 1.054635 2 C px
Vector 20 Occ=0.000000D+00 E= 2.353085D-01
MO Center= 3.7D-05, 1.0D-14, 2.2D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.241598 1 C s 49 -12.241722 2 C s
31 -3.193637 1 C dyy 33 -3.193637 1 C dzz
74 3.193682 2 C dyy 76 3.193682 2 C dzz
28 -3.144900 1 C dxx 71 3.144981 2 C dxx
13 1.577299 1 C px 56 1.577263 2 C px
Vector 21 Occ=0.000000D+00 E= 2.656318D-01
MO Center= 4.1D-06, 5.5D-15, 3.7D-15, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.259114 1 C s 49 -2.259123 2 C s
31 -1.639285 1 C dyy 33 -1.639285 1 C dzz
74 1.639289 2 C dyy 76 1.639289 2 C dzz
4 -0.781714 1 C s 47 0.781711 2 C s
13 -0.338600 1 C px 56 -0.338600 2 C px
Vector 22 Occ=0.000000D+00 E= 2.936197D-01
MO Center= 3.2D-06, -1.6D-15, 1.5D-15, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.329633 1 C dyy 33 -1.329633 1 C dzz
74 -1.329635 2 C dyy 76 1.329635 2 C dzz
25 -0.052080 1 C dyy 27 0.052080 1 C dzz
68 0.052080 2 C dyy 70 -0.052080 2 C dzz
Vector 23 Occ=0.000000D+00 E= 2.936197D-01
MO Center= 3.2D-06, 1.9D-15, 1.9D-16, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.659267 1 C dyz 75 -2.659270 2 C dyz
26 -0.104160 1 C dyz 69 0.104161 2 C dyz
20 0.034687 1 C dyz 63 -0.034687 2 C dyz
38 -0.033259 1 C fxyz 81 -0.033258 2 C fxyz
Vector 24 Occ=0.000000D+00 E= 3.043655D-01
MO Center= 9.8D-07, -6.1D-16, -1.4D-16, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.795840 1 C dxy 72 -1.795837 2 C dxy
11 -0.468430 1 C py 54 -0.468430 2 C py
40 0.088668 1 C fyyy 42 0.088668 1 C fyzz
83 0.088668 2 C fyyy 85 0.088668 2 C fyzz
14 0.087115 1 C py 57 0.087107 2 C py
Vector 25 Occ=0.000000D+00 E= 3.043655D-01
MO Center= 9.9D-07, 8.6D-16, -1.3D-15, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.795840 1 C dxz 73 -1.795837 2 C dxz
12 -0.468430 1 C pz 55 -0.468430 2 C pz
41 0.088668 1 C fyyz 43 0.088668 1 C fzzz
84 0.088668 2 C fyyz 86 0.088668 2 C fzzz
15 0.087114 1 C pz 58 0.087107 2 C pz
Vector 26 Occ=0.000000D+00 E= 4.486653D-01
MO Center= 3.5D-07, -3.5D-16, -1.3D-15, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 5.404408 1 C px 56 -5.404409 2 C px
28 3.114646 1 C dxx 71 3.114632 2 C dxx
5 -2.611205 1 C s 48 -2.611204 2 C s
10 -0.952119 1 C px 53 0.952123 2 C px
6 0.636324 1 C s 49 0.636363 2 C s
Vector 27 Occ=0.000000D+00 E= 5.096141D-01
MO Center= 9.0D-07, -1.8D-14, -9.8D-16, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.101410 1 C py 57 -10.101411 2 C py
29 6.122779 1 C dxy 72 6.122780 2 C dxy
11 -1.425650 1 C py 54 1.425653 2 C py
35 0.201099 1 C fxxy 78 -0.201099 2 C fxxy
40 0.200063 1 C fyyy 42 0.200063 1 C fyzz
Vector 28 Occ=0.000000D+00 E= 5.096141D-01
MO Center= 8.9D-07, 2.7D-16, -2.6D-14, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.101410 1 C pz 58 -10.101411 2 C pz
30 6.122779 1 C dxz 73 6.122780 2 C dxz
12 -1.425650 1 C pz 55 1.425653 2 C pz
36 0.201099 1 C fxxz 79 -0.201099 2 C fxxz
41 0.200063 1 C fyyz 43 0.200063 1 C fzzz
Vector 29 Occ=0.000000D+00 E= 5.958294D-01
MO Center= 3.7D-06, 4.0D-15, 4.0D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.151146 1 C s 49 -5.151192 2 C s
28 -2.325547 1 C dxx 71 2.325592 2 C dxx
3 -1.642693 1 C s 46 1.642711 2 C s
31 -1.493487 1 C dyy 33 -1.493487 1 C dzz
74 1.493512 2 C dyy 76 1.493512 2 C dzz
Vector 30 Occ=0.000000D+00 E= 5.991819D-01
MO Center= -2.3D-05, 9.5D-16, 1.4D-15, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.093804 1 C s 48 7.093787 2 C s
6 5.443987 1 C s 49 5.443763 2 C s
28 -4.522183 1 C dxx 71 -4.522087 2 C dxx
31 -3.027675 1 C dyy 33 -3.027675 1 C dzz
74 -3.027584 2 C dyy 76 -3.027584 2 C dzz
Vector 31 Occ=0.000000D+00 E= 6.429632D-01
MO Center= 2.0D-05, 1.1D-14, 9.1D-15, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.056800 1 C s 49 -11.056882 2 C s
31 -4.897557 1 C dyy 33 -4.897557 1 C dzz
74 4.897604 2 C dyy 76 4.897604 2 C dzz
28 -4.767262 1 C dxx 71 4.767338 2 C dxx
4 -3.191104 1 C s 47 3.191116 2 C s
Vector 32 Occ=0.000000D+00 E= 7.513955D-01
MO Center= -2.5D-06, -1.0D-15, 1.7D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.227258 1 C dyz 69 1.227252 2 C dyz
32 -0.616141 1 C dyz 75 -0.616136 2 C dyz
Vector 33 Occ=0.000000D+00 E= 7.513957D-01
MO Center= -2.5D-06, 1.2D-15, 3.5D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.613629 1 C dyy 27 -0.613629 1 C dzz
68 0.613626 2 C dyy 70 -0.613626 2 C dzz
31 -0.308071 1 C dyy 33 0.308071 1 C dzz
74 -0.308068 2 C dyy 76 0.308068 2 C dzz
Vector 34 Occ=0.000000D+00 E= 8.441672D-01
MO Center= -3.0D-06, 1.3D-15, -3.0D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.238484 1 C dxz 67 -1.238473 2 C dxz
30 -0.830978 1 C dxz 73 0.830986 2 C dxz
12 -0.766878 1 C pz 55 -0.766879 2 C pz
15 0.391565 1 C pz 58 0.391549 2 C pz
41 0.160075 1 C fyyz 43 0.160075 1 C fzzz
Vector 35 Occ=0.000000D+00 E= 8.441672D-01
MO Center= -2.9D-06, -1.6D-15, -1.2D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.238484 1 C dxy 66 -1.238473 2 C dxy
29 -0.830978 1 C dxy 72 0.830986 2 C dxy
11 -0.766878 1 C py 54 -0.766879 2 C py
14 0.391565 1 C py 57 0.391549 2 C py
40 0.160075 1 C fyyy 42 0.160075 1 C fyzz
Vector 36 Occ=0.000000D+00 E= 1.002201D+00
MO Center= -1.4D-06, 5.1D-17, -8.8D-17, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.558855 1 C px 56 -3.558850 2 C px
4 -1.506236 1 C s 47 -1.506290 2 C s
6 1.218373 1 C s 49 1.218388 2 C s
10 -1.161317 1 C px 53 1.161347 2 C px
28 0.899821 1 C dxx 71 0.899813 2 C dxx
Vector 37 Occ=0.000000D+00 E= 1.007056D+00
MO Center= 2.3D-06, 1.1D-15, -4.2D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.812882 1 C dyz 69 -1.812886 2 C dyz
32 -1.285934 1 C dyz 75 1.285936 2 C dyz
Vector 38 Occ=0.000000D+00 E= 1.007056D+00
MO Center= 2.3D-06, 6.7D-16, 6.8D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.906442 1 C dyy 27 -0.906440 1 C dzz
68 -0.906442 2 C dyy 70 0.906444 2 C dzz
31 -0.642967 1 C dyy 33 0.642968 1 C dzz
74 0.642969 2 C dyy 76 -0.642968 2 C dzz
Vector 39 Occ=0.000000D+00 E= 1.098594D+00
MO Center= -2.2D-05, -6.6D-16, -1.3D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.810095 1 C pz 55 1.810087 2 C pz
9 -0.748974 1 C pz 52 -0.748944 2 C pz
36 -0.628919 1 C fxxz 79 -0.628881 2 C fxxz
41 -0.577621 1 C fyyz 43 -0.577621 1 C fzzz
84 -0.577605 2 C fyyz 86 -0.577605 2 C fzzz
Vector 40 Occ=0.000000D+00 E= 1.098594D+00
MO Center= -2.2D-05, -7.2D-16, 1.4D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.810095 1 C py 54 1.810087 2 C py
8 -0.748974 1 C py 51 -0.748944 2 C py
35 -0.628919 1 C fxxy 78 -0.628880 2 C fxxy
40 -0.577621 1 C fyyy 42 -0.577621 1 C fyzz
83 -0.577605 2 C fyyy 85 -0.577605 2 C fyzz
Vector 41 Occ=0.000000D+00 E= 1.104654D+00
MO Center= 2.5D-05, -4.0D-16, -3.7D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.949036 1 C pz 58 -2.949071 2 C pz
24 2.889818 1 C dxz 67 2.889800 2 C dxz
30 1.207442 1 C dxz 73 1.207471 2 C dxz
36 0.546171 1 C fxxz 79 -0.546215 2 C fxxz
9 0.418890 1 C pz 52 -0.418941 2 C pz
Vector 42 Occ=0.000000D+00 E= 1.104654D+00
MO Center= 2.5D-05, 2.1D-15, 3.4D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.949036 1 C py 57 -2.949072 2 C py
23 2.889818 1 C dxy 66 2.889800 2 C dxy
29 1.207441 1 C dxy 72 1.207471 2 C dxy
35 0.546171 1 C fxxy 78 -0.546215 2 C fxxy
8 0.418890 1 C py 51 -0.418941 2 C py
Vector 43 Occ=0.000000D+00 E= 1.243462D+00
MO Center= 1.5D-06, -5.8D-15, 1.4D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 18.382103 1 C s 47 -18.382115 2 C s
10 8.050366 1 C px 53 8.050362 2 C px
25 -2.847808 1 C dyy 27 -2.847808 1 C dzz
68 2.847820 2 C dyy 70 2.847820 2 C dzz
22 2.518121 1 C dxx 65 -2.518113 2 C dxx
Vector 44 Occ=0.000000D+00 E= 1.419758D+00
MO Center= -1.7D-05, -7.4D-16, -6.6D-17, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.510463 1 C s 47 7.510501 2 C s
5 7.430470 1 C s 48 7.430449 2 C s
3 -5.184543 1 C s 46 -5.184454 2 C s
22 -4.985068 1 C dxx 65 -4.984957 2 C dxx
25 -4.407959 1 C dyy 27 -4.407959 1 C dzz
Vector 45 Occ=0.000000D+00 E= 1.466094D+00
MO Center= 1.4D-05, -5.6D-15, -2.7D-14, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.769208 1 C s 49 -8.769264 2 C s
22 -6.711893 1 C dxx 65 6.711994 2 C dxx
10 -5.825806 1 C px 53 -5.825823 2 C px
28 -4.981014 1 C dxx 71 4.981048 2 C dxx
3 -4.865732 1 C s 46 4.865831 2 C s
Vector 46 Occ=0.000000D+00 E= 1.506360D+00
MO Center= 9.2D-07, 1.8D-14, -5.0D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.118108 1 C py 57 -6.118109 2 C py
11 -4.594349 1 C py 54 4.594353 2 C py
29 3.443093 1 C dxy 72 3.443094 2 C dxy
23 -2.737332 1 C dxy 66 -2.737333 2 C dxy
8 0.832997 1 C py 51 -0.832999 2 C py
Vector 47 Occ=0.000000D+00 E= 1.506360D+00
MO Center= 9.2D-07, -5.9D-16, 2.1D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.118108 1 C pz 58 -6.118109 2 C pz
12 -4.594349 1 C pz 55 4.594353 2 C pz
30 3.443093 1 C dxz 73 3.443094 2 C dxz
24 -2.737332 1 C dxz 67 -2.737333 2 C dxz
9 0.832997 1 C pz 52 -0.832999 2 C pz
Vector 48 Occ=0.000000D+00 E= 1.566186D+00
MO Center= 2.4D-06, 4.4D-16, -4.2D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -4.621919 1 C s 48 -4.621930 2 C s
4 4.335109 1 C s 47 4.335225 2 C s
10 -3.281342 1 C px 53 3.281241 2 C px
13 3.156217 1 C px 56 -3.156236 2 C px
28 2.701801 1 C dxx 71 2.701828 2 C dxx
Vector 49 Occ=0.000000D+00 E= 1.862900D+00
MO Center= 1.5D-06, -9.1D-15, 2.7D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 41.897780 1 C s 47 -41.897774 2 C s
10 28.723810 1 C px 53 28.723819 2 C px
22 8.610531 1 C dxx 65 -8.610533 2 C dxx
25 -3.654473 1 C dyy 27 -3.654473 1 C dzz
68 3.654476 2 C dyy 70 3.654476 2 C dzz
Vector 50 Occ=0.000000D+00 E= 2.458296D+00
MO Center= -5.1D-07, -7.4D-17, -4.7D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.149947 1 C fxyy 39 -1.149947 1 C fxzz
80 -1.149945 2 C fxyy 82 1.149945 2 C fxzz
25 -0.208205 1 C dyy 27 0.208205 1 C dzz
68 -0.208205 2 C dyy 70 0.208205 2 C dzz
19 0.144085 1 C dyy 21 -0.144085 1 C dzz
Vector 51 Occ=0.000000D+00 E= 2.458296D+00
MO Center= -5.1D-07, 4.1D-16, -4.5D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.299894 1 C fxyz 81 -2.299889 2 C fxyz
26 -0.416409 1 C dyz 69 -0.416411 2 C dyz
20 0.288170 1 C dyz 63 0.288170 2 C dyz
32 0.136300 1 C dyz 75 0.136300 2 C dyz
Vector 52 Occ=0.000000D+00 E= 2.498832D+00
MO Center= -2.2D-06, -9.1D-17, -8.3D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.546851 1 C fyzz 85 1.546845 2 C fyzz
40 -0.515617 1 C fyyy 83 -0.515615 2 C fyyy
41 0.341208 1 C fyyz 84 0.341207 2 C fyyz
43 -0.113736 1 C fzzz 86 -0.113736 2 C fzzz
Vector 53 Occ=0.000000D+00 E= 2.498832D+00
MO Center= -2.2D-06, 4.5D-16, 9.8D-18, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.546851 1 C fyyz 84 1.546845 2 C fyyz
43 -0.515617 1 C fzzz 86 -0.515615 2 C fzzz
42 -0.341208 1 C fyzz 85 -0.341207 2 C fyzz
40 0.113736 1 C fyyy 83 0.113736 2 C fyyy
Vector 54 Occ=0.000000D+00 E= 2.575557D+00
MO Center= -5.3D-07, -4.5D-16, -2.3D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.035281 1 C dxz 61 -1.035279 2 C dxz
36 0.878180 1 C fxxz 79 0.878182 2 C fxxz
24 -0.813822 1 C dxz 67 0.813819 2 C dxz
30 0.460733 1 C dxz 73 -0.460733 2 C dxz
9 -0.192685 1 C pz 52 -0.192685 2 C pz
Vector 55 Occ=0.000000D+00 E= 2.575557D+00
MO Center= -5.3D-07, 1.8D-16, 1.8D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.035281 1 C dxy 60 -1.035279 2 C dxy
35 0.878180 1 C fxxy 78 0.878182 2 C fxxy
23 -0.813822 1 C dxy 66 0.813819 2 C dxy
29 0.460733 1 C dxy 72 -0.460733 2 C dxy
8 -0.192685 1 C py 51 -0.192685 2 C py
Vector 56 Occ=0.000000D+00 E= 2.779716D+00
MO Center= -5.5D-06, -9.4D-18, -7.9D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.591254 1 C s 47 5.591105 2 C s
3 -3.657368 1 C s 46 -3.657301 2 C s
25 -2.500870 1 C dyy 27 -2.500870 1 C dzz
68 -2.500830 2 C dyy 70 -2.500830 2 C dzz
13 1.440951 1 C px 56 -1.440950 2 C px
Vector 57 Occ=0.000000D+00 E= 2.877101D+00
MO Center= 2.2D-06, 5.9D-17, -1.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.385280 1 C fyzz 85 -1.385284 2 C fyzz
41 -1.131487 1 C fyyz 84 1.131491 2 C fyyz
40 -0.461759 1 C fyyy 83 0.461760 2 C fyyy
43 0.377162 1 C fzzz 86 -0.377163 2 C fzzz
Vector 58 Occ=0.000000D+00 E= 2.877101D+00
MO Center= 2.2D-06, -3.5D-16, -3.5D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.385280 1 C fyyz 84 -1.385284 2 C fyyz
42 1.131487 1 C fyzz 85 -1.131491 2 C fyzz
43 -0.461759 1 C fzzz 86 0.461760 2 C fzzz
40 -0.377161 1 C fyyy 83 0.377163 2 C fyyy
Vector 59 Occ=0.000000D+00 E= 2.894778D+00
MO Center= 4.9D-06, -3.9D-15, -3.0D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.170765 1 C s 47 -20.170830 2 C s
3 -9.369591 1 C s 46 9.369629 2 C s
25 -5.565705 1 C dyy 27 -5.565705 1 C dzz
68 5.565730 2 C dyy 70 5.565730 2 C dzz
22 -3.960270 1 C dxx 65 3.960288 2 C dxx
Vector 60 Occ=0.000000D+00 E= 2.919220D+00
MO Center= -5.7D-06, 8.6D-16, 3.4D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.574804 1 C dxz 67 2.574803 2 C dxz
36 2.505095 1 C fxxz 79 -2.505079 2 C fxxz
15 1.382636 1 C pz 58 -1.382633 2 C pz
18 -0.799615 1 C dxz 61 -0.799612 2 C dxz
30 0.474131 1 C dxz 73 0.474131 2 C dxz
Vector 61 Occ=0.000000D+00 E= 2.919220D+00
MO Center= -5.6D-06, -6.3D-16, 7.1D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.574804 1 C dxy 66 2.574803 2 C dxy
35 2.505095 1 C fxxy 78 -2.505079 2 C fxxy
14 1.382636 1 C py 57 -1.382633 2 C py
17 -0.799615 1 C dxy 60 -0.799612 2 C dxy
29 0.474131 1 C dxy 72 0.474131 2 C dxy
Vector 62 Occ=0.000000D+00 E= 3.020357D+00
MO Center= 3.0D-06, -5.7D-15, -1.0D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.850834 1 C pz 55 1.850819 2 C pz
41 -1.474870 1 C fyyz 43 -1.474870 1 C fzzz
84 -1.474867 2 C fyyz 86 -1.474868 2 C fzzz
36 -1.205490 1 C fxxz 79 -1.205511 2 C fxxz
9 0.482947 1 C pz 52 0.482948 2 C pz
Vector 63 Occ=0.000000D+00 E= 3.020357D+00
MO Center= 3.0D-06, -3.9D-16, 7.2D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.850834 1 C py 54 1.850819 2 C py
40 -1.474870 1 C fyyy 42 -1.474870 1 C fyzz
83 -1.474868 2 C fyyy 85 -1.474867 2 C fyzz
35 -1.205490 1 C fxxy 78 -1.205511 2 C fxxy
8 0.482947 1 C py 51 0.482948 2 C py
Vector 64 Occ=0.000000D+00 E= 3.032277D+00
MO Center= -1.4D-05, 2.1D-15, -2.2D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.724935 1 C dyy 21 -0.724935 1 C dzz
62 0.724921 2 C dyy 64 -0.724921 2 C dzz
25 -0.404925 1 C dyy 27 0.404925 1 C dzz
68 -0.404911 2 C dyy 70 0.404911 2 C dzz
37 -0.291445 1 C fxyy 39 0.291445 1 C fxzz
Vector 65 Occ=0.000000D+00 E= 3.032277D+00
MO Center= -1.4D-05, 5.7D-15, -7.5D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.449871 1 C dyz 63 1.449842 2 C dyz
26 -0.809849 1 C dyz 69 -0.809822 2 C dyz
38 -0.582890 1 C fxyz 81 0.582871 2 C fxyz
32 0.238341 1 C dyz 75 0.238329 2 C dyz
Vector 66 Occ=0.000000D+00 E= 3.120690D+00
MO Center= 1.4D-05, -2.7D-16, -2.0D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.735174 1 C dyy 21 -0.735174 1 C dzz
62 -0.735189 2 C dyy 64 0.735189 2 C dzz
25 -0.677622 1 C dyy 27 0.677622 1 C dzz
68 0.677630 2 C dyy 70 -0.677630 2 C dzz
37 -0.440719 1 C fxyy 39 0.440719 1 C fxzz
Vector 67 Occ=0.000000D+00 E= 3.120690D+00
MO Center= 1.4D-05, -1.1D-15, -1.1D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.470349 1 C dyz 63 -1.470377 2 C dyz
26 -1.355244 1 C dyz 69 1.355260 2 C dyz
38 -0.881440 1 C fxyz 81 -0.881452 2 C fxyz
32 0.611400 1 C dyz 75 -0.611405 2 C dyz
Vector 68 Occ=0.000000D+00 E= 3.212287D+00
MO Center= -1.6D-05, -2.7D-15, 1.3D-14, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.038587 1 C s 47 30.038163 2 C s
3 -16.459586 1 C s 46 -16.459328 2 C s
22 -9.563014 1 C dxx 65 -9.562866 2 C dxx
25 -8.943478 1 C dyy 27 -8.943478 1 C dzz
68 -8.943340 2 C dyy 70 -8.943340 2 C dzz
Vector 69 Occ=0.000000D+00 E= 3.297860D+00
MO Center= 1.2D-05, -2.8D-14, -9.7D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.639759 1 C s 47 -24.640276 2 C s
3 -15.181099 1 C s 46 15.181371 2 C s
22 -8.786307 1 C dxx 65 8.786475 2 C dxx
25 -8.108347 1 C dyy 27 -8.108347 1 C dzz
68 8.108493 2 C dyy 70 8.108493 2 C dzz
Vector 70 Occ=0.000000D+00 E= 3.409110D+00
MO Center= 2.9D-06, 2.7D-16, -1.1D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.803013 1 C px 53 -3.802974 2 C px
4 -3.231265 1 C s 47 -3.231142 2 C s
5 2.938371 1 C s 48 2.938364 2 C s
13 -2.529547 1 C px 56 2.529563 2 C px
37 -2.441614 1 C fxyy 39 -2.441614 1 C fxzz
Vector 71 Occ=0.000000D+00 E= 3.413282D+00
MO Center= -2.8D-06, 2.5D-16, 1.2D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.492102 1 C pz 55 -4.492105 2 C pz
15 -4.033511 1 C pz 58 4.033512 2 C pz
24 2.413370 1 C dxz 67 2.413360 2 C dxz
30 -2.182189 1 C dxz 73 -2.182186 2 C dxz
41 -1.934932 1 C fyyz 43 -1.934933 1 C fzzz
Vector 72 Occ=0.000000D+00 E= 3.413282D+00
MO Center= -2.8D-06, 3.4D-14, 3.3D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.492102 1 C py 54 -4.492105 2 C py
14 -4.033511 1 C py 57 4.033512 2 C py
23 2.413370 1 C dxy 66 2.413360 2 C dxy
29 -2.182189 1 C dxy 72 -2.182186 2 C dxy
40 -1.934933 1 C fyyy 42 -1.934932 1 C fyzz
Vector 73 Occ=0.000000D+00 E= 3.483436D+00
MO Center= 6.1D-06, 2.3D-17, -1.4D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.417715 1 C fxxz 79 1.417716 2 C fxxz
18 -1.097012 1 C dxz 61 1.097019 2 C dxz
24 0.828029 1 C dxz 67 -0.828063 2 C dxz
41 -0.631161 1 C fyyz 43 -0.631162 1 C fzzz
84 -0.631183 2 C fyyz 86 -0.631183 2 C fzzz
Vector 74 Occ=0.000000D+00 E= 3.483436D+00
MO Center= 6.0D-06, -1.3D-16, -2.5D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.417715 1 C fxxy 78 1.417717 2 C fxxy
17 -1.097012 1 C dxy 60 1.097019 2 C dxy
23 0.828029 1 C dxy 66 -0.828062 2 C dxy
40 -0.631162 1 C fyyy 42 -0.631162 1 C fyzz
83 -0.631183 2 C fyyy 85 -0.631183 2 C fyzz
Vector 75 Occ=0.000000D+00 E= 3.503543D+00
MO Center= 7.5D-07, 5.3D-16, 2.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.777088 1 C fxyz 81 3.777091 2 C fxyz
26 0.501113 1 C dyz 69 -0.501113 2 C dyz
20 0.368087 1 C dyz 63 -0.368086 2 C dyz
32 -0.049857 1 C dyz 75 0.049857 2 C dyz
Vector 76 Occ=0.000000D+00 E= 3.503543D+00
MO Center= 7.5D-07, -5.1D-17, -2.6D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.888544 1 C fxyy 39 -1.888544 1 C fxzz
80 1.888545 2 C fxyy 82 -1.888546 2 C fxzz
25 0.250557 1 C dyy 27 -0.250557 1 C dzz
68 -0.250557 2 C dyy 70 0.250557 2 C dzz
19 0.184043 1 C dyy 21 -0.184043 1 C dzz
Vector 77 Occ=0.000000D+00 E= 3.941780D+00
MO Center= 2.7D-07, -2.0D-15, 3.4D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.237169 1 C s 47 -24.237151 2 C s
10 20.800419 1 C px 53 20.800422 2 C px
22 7.272245 1 C dxx 65 -7.272248 2 C dxx
37 -3.114903 1 C fxyy 39 -3.114903 1 C fxzz
80 -3.114904 2 C fxyy 82 -3.114904 2 C fxzz
Vector 78 Occ=0.000000D+00 E= 4.415261D+00
MO Center= 9.7D-07, 1.5D-16, 3.2D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.634334 1 C s 47 8.634372 2 C s
3 -6.424049 1 C s 46 -6.424048 2 C s
25 -2.993434 1 C dyy 27 -2.993434 1 C dzz
68 -2.993436 2 C dyy 70 -2.993436 2 C dzz
10 1.834196 1 C px 53 -1.834226 2 C px
Vector 79 Occ=0.000000D+00 E= 4.596962D+00
MO Center= 3.4D-07, -1.9D-19, -1.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.656963 1 C fxxz 79 -3.656964 2 C fxxz
24 2.098700 1 C dxz 67 2.098700 2 C dxz
18 1.651355 1 C dxz 61 1.651355 2 C dxz
12 0.948124 1 C pz 55 -0.948124 2 C pz
41 -0.197493 1 C fyyz 43 -0.197493 1 C fzzz
Vector 80 Occ=0.000000D+00 E= 4.596962D+00
MO Center= 3.3D-07, -4.4D-17, 6.6D-18, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.656963 1 C fxxy 78 -3.656964 2 C fxxy
23 2.098700 1 C dxy 66 2.098700 2 C dxy
17 1.651355 1 C dxy 60 1.651355 2 C dxy
11 0.948124 1 C py 54 -0.948124 2 C py
40 -0.197493 1 C fyyy 42 -0.197493 1 C fyzz
Vector 81 Occ=0.000000D+00 E= 5.535178D+00
MO Center= 2.4D-07, 2.8D-16, 2.1D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.064466 1 C s 47 -22.064463 2 C s
3 -7.619643 1 C s 46 7.619642 2 C s
25 -5.099490 1 C dyy 27 -5.099490 1 C dzz
68 5.099489 2 C dyy 70 5.099489 2 C dzz
22 -3.079604 1 C dxx 65 3.079603 2 C dxx
Vector 82 Occ=0.000000D+00 E= 7.846842D+00
MO Center= -6.1D-06, -1.0D-17, 5.2D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 18.468913 1 C s 47 18.468803 2 C s
25 -5.615824 1 C dyy 27 -5.615824 1 C dzz
68 -5.615781 2 C dyy 70 -5.615781 2 C dzz
3 -5.450990 1 C s 46 -5.450955 2 C s
22 -5.409484 1 C dxx 65 -5.409431 2 C dxx
Vector 83 Occ=0.000000D+00 E= 8.060574D+00
MO Center= 6.1D-06, 1.6D-17, 1.5D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.991648 1 C s 47 -11.991811 2 C s
22 -5.807078 1 C dxx 65 5.807126 2 C dxx
25 -4.647671 1 C dyy 27 -4.647671 1 C dzz
68 4.647720 2 C dyy 70 4.647720 2 C dzz
3 -3.798462 1 C s 46 3.798509 2 C s
Vector 84 Occ=0.000000D+00 E= 3.472109D+01
MO Center= -3.9D-05, -1.2D-20, -2.4D-19, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 3.923389 1 C s 46 -3.923164 2 C s
2 -2.707987 1 C s 45 2.707821 2 C s
16 -1.967261 1 C dxx 59 1.967150 2 C dxx
19 -1.826800 1 C dyy 21 -1.826800 1 C dzz
62 1.826688 2 C dyy 64 1.826688 2 C dzz
Vector 85 Occ=0.000000D+00 E= 3.476578D+01
MO Center= 3.9D-05, 2.4D-19, -4.0D-19, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 3.657459 1 C s 46 3.657700 2 C s
2 -2.692645 1 C s 45 -2.692811 2 C s
4 2.082265 1 C s 47 2.082290 2 C s
19 -1.819123 1 C dyy 21 -1.819123 1 C dzz
62 -1.819235 2 C dyy 64 -1.819235 2 C dzz
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 33.316931659861 0.000000000000
0.000000000000 0.000000000000 33.316931659861
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -6.000000 -6.000000 12.000000
1 1 0 0 0.000059 0.000029 0.000029 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -6.746787 -11.702626 -11.702626 16.658466
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -9.137600 -4.568800 -4.568800 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -9.137600 -4.568800 -4.568800 0.000000
Line search:
step= 1.00 grad=-4.5D-07 hess= 3.1D-07 energy= -75.910444 mode=accept
new step= 1.00 predicted energy= -75.910444
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.62348792 0.00000000 0.00000000
2 C 6.0000 0.62348792 0.00000000 0.00000000
Atomic Mass
-----------
C 12.000000
Effective nuclear repulsion energy (a.u.) 15.2772655269
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C Def2-TZVPD 13 43 6s3p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 12
Alpha electrons : 6
Beta electrons : 6
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: 86
number of shells: 26
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.87946E-06
Largest S eigenvalue : 9.87946E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
9.88D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Time after variat. SCF: 17.4
Time prior to 1st pass: 17.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256354
Stack Space remaining (MW): 62.26 62258652
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -75.9104439594 -9.12D+01 1.43D-06 1.28D-08 17.8
d= 0,ls=0.0,diis 2 -75.9104439571 2.27D-09 1.49D-06 3.20D-08 18.2
Total DFT energy = -75.910443957144
One electron energy = -131.309951840337
Coulomb energy = 50.672505936523
Exchange-Corr. energy = -10.550263580237
Nuclear repulsion energy = 15.277265526908
Numeric. integr. density = 12.000000380964
Total iterative time = 0.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.028977D+01
MO Center= -8.9D-03, 4.5D-19, -1.7D-18, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.428558 1 C s 45 0.422509 2 C s
1 0.332945 1 C s 44 0.328245 2 C s
3 0.064097 1 C s 4 -0.064177 1 C s
46 0.063188 2 C s 47 -0.063294 2 C s
Vector 2 Occ=2.000000D+00 E=-1.028812D+01
MO Center= 8.9D-03, 4.1D-19, -1.5D-18, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -0.428728 2 C s 2 0.422681 1 C s
44 -0.333104 2 C s 1 0.328407 1 C s
46 -0.064411 2 C s 3 0.063506 1 C s
47 0.062637 2 C s 4 -0.061731 1 C s
Vector 3 Occ=2.000000D+00 E=-7.943155D-01
MO Center= -9.4D-06, -2.3D-16, -1.4D-15, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.345090 1 C s 46 0.345080 2 C s
2 -0.171283 1 C s 45 -0.171279 2 C s
7 0.163952 1 C px 50 -0.163953 2 C px
4 0.126761 1 C s 47 0.126755 2 C s
1 -0.082528 1 C s 44 -0.082526 2 C s
Vector 4 Occ=2.000000D+00 E=-4.128980D-01
MO Center= -7.1D-05, 3.4D-16, -3.2D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.306369 1 C s 46 -0.306368 2 C s
4 0.277501 1 C s 47 -0.277484 2 C s
7 -0.159634 1 C px 50 -0.159602 2 C px
2 -0.152830 1 C s 45 0.152828 2 C s
10 -0.118857 1 C px 53 -0.118835 2 C px
Vector 5 Occ=2.000000D+00 E=-3.330566D-01
MO Center= -2.1D-05, 1.3D-16, 5.2D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.327054 1 C pz 52 0.327041 2 C pz
12 0.259925 1 C pz 55 0.259913 2 C pz
15 0.123972 1 C pz 58 0.123965 2 C pz
18 0.027710 1 C dxz 61 -0.027711 2 C dxz
24 0.027392 1 C dxz 67 -0.027395 2 C dxz
Vector 6 Occ=2.000000D+00 E=-3.330566D-01
MO Center= -2.1D-05, 2.7D-16, -4.4D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.327054 1 C py 51 0.327041 2 C py
11 0.259925 1 C py 54 0.259913 2 C py
14 0.123972 1 C py 57 0.123965 2 C py
17 0.027710 1 C dxy 60 -0.027711 2 C dxy
23 0.027392 1 C dxy 66 -0.027395 2 C dxy
Vector 7 Occ=0.000000D+00 E=-2.679086D-01
MO Center= 7.7D-05, 3.6D-16, -4.5D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.347148 1 C px 50 -0.347156 2 C px
10 0.242583 1 C px 53 -0.242588 2 C px
4 -0.221984 1 C s 47 -0.222008 2 C s
5 -0.164311 1 C s 48 -0.164315 2 C s
13 0.127758 1 C px 56 -0.127768 2 C px
Vector 8 Occ=0.000000D+00 E=-7.023921D-03
MO Center= 1.4D-05, -3.0D-16, 2.4D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.444646 1 C dxz 73 0.444634 2 C dxz
12 -0.340748 1 C pz 55 0.340751 2 C pz
9 -0.323101 1 C pz 52 0.323107 2 C pz
24 0.061371 1 C dxz 67 0.061364 2 C dxz
18 0.028918 1 C dxz 61 0.028916 2 C dxz
Vector 9 Occ=0.000000D+00 E=-7.023921D-03
MO Center= 1.4D-05, -2.5D-15, -9.6D-17, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.444646 1 C dxy 72 0.444634 2 C dxy
11 -0.340748 1 C py 54 0.340751 2 C py
8 -0.323101 1 C py 51 0.323107 2 C py
23 0.061371 1 C dxy 66 0.061364 2 C dxy
17 0.028918 1 C dxy 60 0.028916 2 C dxy
Vector 10 Occ=0.000000D+00 E= 2.449137D-02
MO Center= -2.4D-04, -2.4D-15, -4.0D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.148915 1 C s 49 3.147994 2 C s
28 -0.843367 1 C dxx 71 -0.843246 2 C dxx
31 -0.756720 1 C dyy 33 -0.756720 1 C dzz
74 -0.756570 2 C dyy 76 -0.756570 2 C dzz
5 -0.606217 1 C s 48 -0.606213 2 C s
Vector 11 Occ=0.000000D+00 E= 4.422992D-02
MO Center= 2.0D-04, 6.1D-15, -4.4D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.607027 1 C s 49 -7.607481 2 C s
31 -1.317227 1 C dyy 33 -1.317227 1 C dzz
74 1.317335 2 C dyy 76 1.317335 2 C dzz
28 -1.043978 1 C dxx 71 1.044146 2 C dxx
13 0.813598 1 C px 56 0.813564 2 C px
Vector 12 Occ=0.000000D+00 E= 1.430003D-01
MO Center= -4.6D-06, -1.2D-16, -2.8D-15, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.441876 1 C dxx 71 -1.441782 2 C dxx
13 -1.402553 1 C px 56 1.402613 2 C px
5 1.315799 1 C s 48 1.315806 2 C s
6 -0.713443 1 C s 49 -0.713830 2 C s
31 0.491436 1 C dyy 33 0.491436 1 C dzz
Vector 13 Occ=0.000000D+00 E= 1.693528D-01
MO Center= -2.0D-04, 1.2D-15, -4.0D-14, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.823845 1 C py 57 0.824363 2 C py
29 -0.733471 1 C dxy 72 0.732991 2 C dxy
11 -0.576516 1 C py 54 -0.576517 2 C py
8 -0.132422 1 C py 51 -0.132387 2 C py
40 0.104157 1 C fyyy 42 0.104157 1 C fyzz
Vector 14 Occ=0.000000D+00 E= 1.693528D-01
MO Center= -2.0D-04, 4.4D-14, 5.4D-16, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.823845 1 C pz 58 0.824363 2 C pz
30 -0.733471 1 C dxz 73 0.732991 2 C dxz
12 -0.576516 1 C pz 55 -0.576517 2 C pz
9 -0.132422 1 C pz 52 -0.132387 2 C pz
41 0.104157 1 C fyyz 43 0.104157 1 C fzzz
Vector 15 Occ=0.000000D+00 E= 1.829699D-01
MO Center= -2.6D-05, -4.3D-14, 4.0D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.922495 1 C dyz 75 0.922430 2 C dyz
20 0.041941 1 C dyz 63 0.041940 2 C dyz
Vector 16 Occ=0.000000D+00 E= 1.829701D-01
MO Center= -2.6D-05, 2.6D-15, 6.5D-16, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.461247 1 C dyy 33 -0.461247 1 C dzz
74 0.461215 2 C dyy 76 -0.461215 2 C dzz
Vector 17 Occ=0.000000D+00 E= 2.017720D-01
MO Center= 1.8D-04, -4.4D-15, -2.0D-15, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.484706 1 C py 57 -4.484594 2 C py
29 3.954251 1 C dxy 72 3.954332 2 C dxy
8 0.234582 1 C py 51 -0.234601 2 C py
23 -0.209276 1 C dxy 66 -0.209274 2 C dxy
11 -0.081149 1 C py 54 0.081062 2 C py
Vector 18 Occ=0.000000D+00 E= 2.017720D-01
MO Center= 1.8D-04, 4.0D-15, 1.0D-14, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.484706 1 C pz 58 -4.484594 2 C pz
30 3.954251 1 C dxz 73 3.954332 2 C dxz
9 0.234582 1 C pz 52 -0.234601 2 C pz
24 -0.209276 1 C dxz 67 -0.209274 2 C dxz
12 -0.081149 1 C pz 55 0.081062 2 C pz
Vector 19 Occ=0.000000D+00 E= 2.153251D-01
MO Center= -3.0D-04, -1.3D-15, 2.2D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.594431 1 C s 49 5.592194 2 C s
28 -3.112195 1 C dxx 71 -3.111645 2 C dxx
31 -2.030877 1 C dyy 33 -2.030877 1 C dzz
74 -2.030303 2 C dyy 76 -2.030303 2 C dzz
13 -1.054441 1 C px 56 1.054737 2 C px
Vector 20 Occ=0.000000D+00 E= 2.353126D-01
MO Center= 2.9D-04, 9.7D-15, -4.4D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.241179 1 C s 49 -12.242165 2 C s
31 -3.193498 1 C dyy 33 -3.193498 1 C dzz
74 3.193856 2 C dyy 76 3.193856 2 C dzz
28 -3.144642 1 C dxx 71 3.145287 2 C dxx
13 1.577419 1 C px 56 1.577125 2 C px
Vector 21 Occ=0.000000D+00 E= 2.656365D-01
MO Center= 3.3D-05, 2.3D-15, -6.6D-15, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.259060 1 C s 49 -2.259126 2 C s
31 -1.639275 1 C dyy 33 -1.639275 1 C dzz
74 1.639308 2 C dyy 76 1.639308 2 C dzz
4 -0.781709 1 C s 47 0.781687 2 C s
13 -0.338612 1 C px 56 -0.338614 2 C px
Vector 22 Occ=0.000000D+00 E= 2.936237D-01
MO Center= 2.6D-05, -3.0D-15, -2.3D-15, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.329630 1 C dyy 33 -1.329630 1 C dzz
74 -1.329643 2 C dyy 76 1.329643 2 C dzz
25 -0.052083 1 C dyy 27 0.052083 1 C dzz
68 0.052084 2 C dyy 70 -0.052084 2 C dzz
Vector 23 Occ=0.000000D+00 E= 2.936237D-01
MO Center= 2.6D-05, -3.8D-15, 2.0D-15, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.659261 1 C dyz 75 -2.659286 2 C dyz
26 -0.104166 1 C dyz 69 0.104169 2 C dyz
20 0.034686 1 C dyz 63 -0.034687 2 C dyz
38 -0.033260 1 C fxyz 81 -0.033258 2 C fxyz
Vector 24 Occ=0.000000D+00 E= 3.043720D-01
MO Center= 8.0D-06, 8.1D-16, 7.8D-16, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.795836 1 C dxy 72 -1.795815 2 C dxy
11 -0.468456 1 C py 54 -0.468454 2 C py
40 0.088674 1 C fyyy 42 0.088674 1 C fyzz
83 0.088673 2 C fyyy 85 0.088673 2 C fyzz
14 0.087163 1 C py 57 0.087101 2 C py
Vector 25 Occ=0.000000D+00 E= 3.043720D-01
MO Center= 8.0D-06, 9.0D-18, 1.1D-15, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.795836 1 C dxz 73 -1.795815 2 C dxz
12 -0.468456 1 C pz 55 -0.468454 2 C pz
41 0.088674 1 C fyyz 43 0.088674 1 C fzzz
84 0.088673 2 C fyyz 86 0.088673 2 C fzzz
15 0.087163 1 C pz 58 0.087102 2 C pz
Vector 26 Occ=0.000000D+00 E= 4.486748D-01
MO Center= 2.8D-06, -1.9D-15, 4.3D-16, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 5.404475 1 C px 56 -5.404481 2 C px
28 3.114773 1 C dxx 71 3.114664 2 C dxx
5 -2.611302 1 C s 48 -2.611294 2 C s
10 -0.952142 1 C px 53 0.952167 2 C px
6 0.636085 1 C s 49 0.636393 2 C s
Vector 27 Occ=0.000000D+00 E= 5.096233D-01
MO Center= 7.1D-06, -2.4D-14, 7.5D-17, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.101258 1 C py 57 -10.101271 2 C py
29 6.122664 1 C dxy 72 6.122675 2 C dxy
11 -1.425649 1 C py 54 1.425674 2 C py
35 0.201100 1 C fxxy 78 -0.201104 2 C fxxy
40 0.200062 1 C fyyy 42 0.200062 1 C fyzz
Vector 28 Occ=0.000000D+00 E= 5.096233D-01
MO Center= 7.1D-06, 2.1D-16, 1.5D-14, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.101258 1 C pz 58 -10.101271 2 C pz
30 6.122664 1 C dxz 73 6.122675 2 C dxz
12 -1.425649 1 C pz 55 1.425674 2 C pz
36 0.201100 1 C fxxz 79 -0.201104 2 C fxxz
41 0.200062 1 C fyyz 43 0.200062 1 C fzzz
Vector 29 Occ=0.000000D+00 E= 5.958528D-01
MO Center= 3.1D-05, 3.4D-15, -9.6D-16, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.152213 1 C s 49 -5.152601 2 C s
28 -2.325922 1 C dxx 71 2.326300 2 C dxx
3 -1.642878 1 C s 46 1.643030 2 C s
31 -1.493956 1 C dyy 33 -1.493956 1 C dzz
74 1.494167 2 C dyy 76 1.494167 2 C dzz
Vector 30 Occ=0.000000D+00 E= 5.991899D-01
MO Center= -1.9D-04, 1.6D-15, 1.1D-15, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.093871 1 C s 48 7.093735 2 C s
6 5.444769 1 C s 49 5.442966 2 C s
28 -4.522464 1 C dxx 71 -4.521694 2 C dxx
31 -3.028005 1 C dyy 33 -3.028005 1 C dzz
74 -3.027274 2 C dyy 76 -3.027274 2 C dzz
Vector 31 Occ=0.000000D+00 E= 6.429716D-01
MO Center= 1.6D-04, 1.2D-14, -6.8D-15, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.055902 1 C s 49 -11.056560 2 C s
31 -4.897225 1 C dyy 33 -4.897225 1 C dzz
74 4.897595 2 C dyy 76 4.897595 2 C dzz
28 -4.766743 1 C dxx 71 4.767342 2 C dxx
4 -3.191317 1 C s 47 3.191410 2 C s
Vector 32 Occ=0.000000D+00 E= 7.514147D-01
MO Center= -2.0D-05, -4.8D-16, -1.7D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.227283 1 C dyz 69 1.227235 2 C dyz
32 -0.616151 1 C dyz 75 -0.616111 2 C dyz
Vector 33 Occ=0.000000D+00 E= 7.514149D-01
MO Center= -2.0D-05, 4.6D-16, 3.3D-16, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.613641 1 C dyy 27 -0.613641 1 C dzz
68 0.613617 2 C dyy 70 -0.613617 2 C dzz
31 -0.308076 1 C dyy 33 0.308075 1 C dzz
74 -0.308056 2 C dyy 76 0.308056 2 C dzz
Vector 34 Occ=0.000000D+00 E= 8.441837D-01
MO Center= -2.4D-05, 2.4D-17, 1.2D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.238521 1 C dxy 66 -1.238438 2 C dxy
29 -0.830944 1 C dxy 72 0.831003 2 C dxy
11 -0.766885 1 C py 54 -0.766886 2 C py
14 0.391618 1 C py 57 0.391494 2 C py
40 0.160082 1 C fyyy 42 0.160082 1 C fyzz
Vector 35 Occ=0.000000D+00 E= 8.441837D-01
MO Center= -2.4D-05, 4.4D-16, -2.3D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.238521 1 C dxz 67 -1.238438 2 C dxz
30 -0.830944 1 C dxz 73 0.831003 2 C dxz
12 -0.766885 1 C pz 55 -0.766886 2 C pz
15 0.391618 1 C pz 58 0.391494 2 C pz
41 0.160082 1 C fyyz 43 0.160082 1 C fzzz
Vector 36 Occ=0.000000D+00 E= 1.002214D+00
MO Center= -1.1D-05, -1.5D-16, 1.4D-17, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.558838 1 C px 56 -3.558792 2 C px
4 -1.506096 1 C s 47 -1.506528 2 C s
6 1.218273 1 C s 49 1.218395 2 C s
10 -1.161199 1 C px 53 1.161435 2 C px
28 0.899854 1 C dxx 71 0.899790 2 C dxx
Vector 37 Occ=0.000000D+00 E= 1.007072D+00
MO Center= 1.8D-05, 3.0D-16, -2.1D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.812870 1 C dyz 69 -1.812904 2 C dyz
32 -1.285919 1 C dyz 75 1.285933 2 C dyz
Vector 38 Occ=0.000000D+00 E= 1.007072D+00
MO Center= 1.8D-05, 7.4D-16, -5.5D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.906435 1 C dyy 27 -0.906435 1 C dzz
68 -0.906452 2 C dyy 70 0.906452 2 C dzz
31 -0.642960 1 C dyy 33 0.642960 1 C dzz
74 0.642967 2 C dyy 76 -0.642967 2 C dzz
Vector 39 Occ=0.000000D+00 E= 1.098616D+00
MO Center= -1.8D-04, -1.4D-15, -3.0D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.810118 1 C py 54 1.810060 2 C py
8 -0.749075 1 C py 51 -0.748839 2 C py
35 -0.629059 1 C fxxy 78 -0.628754 2 C fxxy
40 -0.577681 1 C fyyy 42 -0.577681 1 C fyzz
83 -0.577556 2 C fyyy 85 -0.577556 2 C fyzz
Vector 40 Occ=0.000000D+00 E= 1.098616D+00
MO Center= -1.8D-04, 6.1D-16, -1.0D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.810118 1 C pz 55 1.810060 2 C pz
9 -0.749075 1 C pz 52 -0.748839 2 C pz
36 -0.629059 1 C fxxz 79 -0.628754 2 C fxxz
41 -0.577681 1 C fyyz 43 -0.577681 1 C fzzz
84 -0.577556 2 C fyyz 86 -0.577556 2 C fzzz
Vector 41 Occ=0.000000D+00 E= 1.104667D+00
MO Center= 2.0D-04, -2.3D-16, -1.4D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.948798 1 C pz 58 -2.949078 2 C pz
24 2.889890 1 C dxz 67 2.889745 2 C dxz
30 1.207277 1 C dxz 73 1.207511 2 C dxz
36 0.546016 1 C fxxz 79 -0.546364 2 C fxxz
9 0.418708 1 C pz 52 -0.419113 2 C pz
Vector 42 Occ=0.000000D+00 E= 1.104667D+00
MO Center= 2.0D-04, -2.3D-15, 1.5D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.948798 1 C py 57 -2.949078 2 C py
23 2.889890 1 C dxy 66 2.889745 2 C dxy
29 1.207277 1 C dxy 72 1.207511 2 C dxy
35 0.546016 1 C fxxy 78 -0.546364 2 C fxxy
8 0.418708 1 C py 51 -0.419113 2 C py
Vector 43 Occ=0.000000D+00 E= 1.243485D+00
MO Center= 1.2D-05, -6.7D-15, 9.4D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 18.382717 1 C s 47 -18.382814 2 C s
10 8.050825 1 C px 53 8.050794 2 C px
25 -2.847770 1 C dyy 27 -2.847770 1 C dzz
68 2.847861 2 C dyy 70 2.847861 2 C dzz
22 2.518330 1 C dxx 65 -2.518265 2 C dxx
Vector 44 Occ=0.000000D+00 E= 1.419772D+00
MO Center= -1.3D-04, 5.4D-16, 8.3D-16, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.510364 1 C s 47 7.510655 2 C s
5 7.430639 1 C s 48 7.430468 2 C s
3 -5.184909 1 C s 46 -5.184199 2 C s
22 -4.985443 1 C dxx 65 -4.984555 2 C dxx
25 -4.408255 1 C dyy 27 -4.408255 1 C dzz
Vector 45 Occ=0.000000D+00 E= 1.466105D+00
MO Center= 1.1D-04, -4.2D-14, -5.8D-14, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.768980 1 C s 49 -8.769425 2 C s
22 -6.711524 1 C dxx 65 6.712329 2 C dxx
10 -5.825595 1 C px 53 -5.825726 2 C px
28 -4.980881 1 C dxx 71 4.981148 2 C dxx
3 -4.865488 1 C s 46 4.866274 2 C s
Vector 46 Occ=0.000000D+00 E= 1.506377D+00
MO Center= 7.3D-06, 5.6D-14, 1.1D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.118060 1 C py 57 -6.118068 2 C py
11 -4.594316 1 C py 54 4.594348 2 C py
29 3.443061 1 C dxy 72 3.443067 2 C dxy
23 -2.737294 1 C dxy 66 -2.737302 2 C dxy
8 0.832990 1 C py 51 -0.833002 2 C py
Vector 47 Occ=0.000000D+00 E= 1.506377D+00
MO Center= 7.3D-06, 3.4D-17, 3.6D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.118060 1 C pz 58 -6.118068 2 C pz
12 -4.594316 1 C pz 55 4.594348 2 C pz
30 3.443061 1 C dxz 73 3.443067 2 C dxz
24 -2.737294 1 C dxz 67 -2.737302 2 C dxz
9 0.832990 1 C pz 52 -0.833002 2 C pz
Vector 48 Occ=0.000000D+00 E= 1.566204D+00
MO Center= 1.9D-05, -1.6D-16, 1.9D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -4.621687 1 C s 48 -4.621774 2 C s
4 4.334929 1 C s 47 4.335848 2 C s
10 -3.281709 1 C px 53 3.280908 2 C px
13 3.156146 1 C px 56 -3.156292 2 C px
28 2.701634 1 C dxx 71 2.701852 2 C dxx
Vector 49 Occ=0.000000D+00 E= 1.862914D+00
MO Center= 1.2D-05, -8.6D-15, 1.6D-14, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 41.897599 1 C s 47 -41.897558 2 C s
10 28.723750 1 C px 53 28.723824 2 C px
22 8.610533 1 C dxx 65 -8.610546 2 C dxx
25 -3.654414 1 C dyy 27 -3.654414 1 C dzz
68 3.654437 2 C dyy 70 3.654437 2 C dzz
Vector 50 Occ=0.000000D+00 E= 2.458325D+00
MO Center= -4.0D-06, -2.0D-16, 3.9D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.149956 1 C fxyy 39 -1.149956 1 C fxzz
80 -1.149939 2 C fxyy 82 1.149939 2 C fxzz
25 -0.208197 1 C dyy 27 0.208197 1 C dzz
68 -0.208202 2 C dyy 70 0.208202 2 C dzz
19 0.144081 1 C dyy 21 -0.144081 1 C dzz
Vector 51 Occ=0.000000D+00 E= 2.458325D+00
MO Center= -4.0D-06, -4.8D-16, 4.2D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.299912 1 C fxyz 81 -2.299878 2 C fxyz
26 -0.416394 1 C dyz 69 -0.416404 2 C dyz
20 0.288162 1 C dyz 63 0.288159 2 C dyz
32 0.136295 1 C dyz 75 0.136298 2 C dyz
Vector 52 Occ=0.000000D+00 E= 2.498859D+00
MO Center= -1.7D-05, 2.5D-17, 5.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.584007 1 C fyzz 85 1.583957 2 C fyzz
40 -0.528002 1 C fyyy 83 -0.527985 2 C fyyy
Vector 53 Occ=0.000000D+00 E= 2.498859D+00
MO Center= -1.7D-05, 3.1D-17, 5.6D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.584007 1 C fyyz 84 1.583957 2 C fyyz
43 -0.528002 1 C fzzz 86 -0.527985 2 C fzzz
Vector 54 Occ=0.000000D+00 E= 2.575592D+00
MO Center= -4.2D-06, 2.9D-16, 3.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.035290 1 C dxz 61 -1.035271 2 C dxz
36 0.878167 1 C fxxz 79 0.878181 2 C fxxz
24 -0.813825 1 C dxz 67 0.813801 2 C dxz
30 0.460728 1 C dxz 73 -0.460728 2 C dxz
9 -0.192679 1 C pz 52 -0.192684 2 C pz
Vector 55 Occ=0.000000D+00 E= 2.575592D+00
MO Center= -4.2D-06, 1.7D-17, -2.4D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.035290 1 C dxy 60 -1.035271 2 C dxy
35 0.878167 1 C fxxy 78 0.878181 2 C fxxy
23 -0.813825 1 C dxy 66 0.813801 2 C dxy
29 0.460728 1 C dxy 72 -0.460728 2 C dxy
8 -0.192679 1 C py 51 -0.192684 2 C py
Vector 56 Occ=0.000000D+00 E= 2.779744D+00
MO Center= -4.4D-05, -3.4D-16, 1.2D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.591643 1 C s 47 5.590460 2 C s
3 -3.657535 1 C s 46 -3.657003 2 C s
25 -2.500970 1 C dyy 27 -2.500970 1 C dzz
68 -2.500650 2 C dyy 70 -2.500650 2 C dzz
13 1.440935 1 C px 56 -1.440926 2 C px
Vector 57 Occ=0.000000D+00 E= 2.877126D+00
MO Center= 1.7D-05, 1.1D-16, 9.4D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.505223 1 C fyyz 84 -1.505260 2 C fyyz
42 0.966178 1 C fyzz 85 -0.966202 2 C fyzz
43 -0.501740 1 C fzzz 86 0.501752 2 C fzzz
40 -0.322059 1 C fyyy 83 0.322066 2 C fyyy
Vector 58 Occ=0.000000D+00 E= 2.877126D+00
MO Center= 1.7D-05, -1.1D-16, 1.5D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.505223 1 C fyzz 85 -1.505260 2 C fyzz
41 -0.966178 1 C fyyz 84 0.966202 2 C fyyz
40 -0.501740 1 C fyyy 83 0.501752 2 C fyyy
43 0.322059 1 C fzzz 86 -0.322066 2 C fzzz
Vector 59 Occ=0.000000D+00 E= 2.894803D+00
MO Center= 3.9D-05, -6.2D-15, 1.9D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.170573 1 C s 47 -20.171095 2 C s
3 -9.369336 1 C s 46 9.369645 2 C s
25 -5.565564 1 C dyy 27 -5.565564 1 C dzz
68 5.565768 2 C dyy 70 5.565768 2 C dzz
22 -3.960083 1 C dxx 65 3.960229 2 C dxx
Vector 60 Occ=0.000000D+00 E= 2.919242D+00
MO Center= -4.5D-05, 4.4D-18, -2.9D-17, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.574828 1 C dxz 67 2.574813 2 C dxz
36 2.505166 1 C fxxz 79 -2.505041 2 C fxxz
15 1.382611 1 C pz 58 -1.382585 2 C pz
18 -0.799618 1 C dxz 61 -0.799592 2 C dxz
30 0.474114 1 C dxz 73 0.474111 2 C dxz
Vector 61 Occ=0.000000D+00 E= 2.919242D+00
MO Center= -4.5D-05, 3.2D-16, -2.4D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.574828 1 C dxy 66 2.574813 2 C dxy
35 2.505166 1 C fxxy 78 -2.505041 2 C fxxy
14 1.382611 1 C py 57 -1.382585 2 C py
17 -0.799618 1 C dxy 60 -0.799592 2 C dxy
29 0.474114 1 C dxy 72 0.474111 2 C dxy
Vector 62 Occ=0.000000D+00 E= 3.020386D+00
MO Center= 2.4D-05, 2.3D-15, 2.2D-17, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.850877 1 C pz 55 1.850757 2 C pz
41 -1.474875 1 C fyyz 43 -1.474876 1 C fzzz
84 -1.474857 2 C fyyz 86 -1.474857 2 C fzzz
36 -1.205412 1 C fxxz 79 -1.205576 2 C fxxz
9 0.482946 1 C pz 52 0.482958 2 C pz
Vector 63 Occ=0.000000D+00 E= 3.020386D+00
MO Center= 2.4D-05, -8.2D-15, -5.7D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.850877 1 C py 54 1.850757 2 C py
40 -1.474876 1 C fyyy 42 -1.474875 1 C fyzz
83 -1.474857 2 C fyyy 85 -1.474857 2 C fyzz
35 -1.205412 1 C fxxy 78 -1.205576 2 C fxxy
8 0.482946 1 C py 51 0.482958 2 C py
Vector 64 Occ=0.000000D+00 E= 3.032307D+00
MO Center= -1.1D-04, 1.9D-15, 1.7D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.724986 1 C dyy 21 -0.724986 1 C dzz
62 0.724872 2 C dyy 64 -0.724872 2 C dzz
25 -0.404972 1 C dyy 27 0.404972 1 C dzz
68 -0.404863 2 C dyy 70 0.404863 2 C dzz
37 -0.291471 1 C fxyy 39 0.291471 1 C fxzz
Vector 65 Occ=0.000000D+00 E= 3.032307D+00
MO Center= -1.1D-04, -2.2D-15, 5.7D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.449973 1 C dyz 63 1.449744 2 C dyz
26 -0.809944 1 C dyz 69 -0.809727 2 C dyz
38 -0.582941 1 C fxyz 81 0.582790 2 C fxyz
32 0.238383 1 C dyz 75 0.238285 2 C dyz
Vector 66 Occ=0.000000D+00 E= 3.120718D+00
MO Center= 1.1D-04, -2.2D-17, 4.2D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.735122 1 C dyy 21 -0.735122 1 C dzz
62 -0.735235 2 C dyy 64 0.735235 2 C dzz
25 -0.677596 1 C dyy 27 0.677596 1 C dzz
68 0.677659 2 C dyy 70 -0.677659 2 C dzz
37 -0.440731 1 C fxyy 39 0.440731 1 C fxzz
Vector 67 Occ=0.000000D+00 E= 3.120719D+00
MO Center= 1.1D-04, -2.5D-16, 1.3D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.470244 1 C dyz 63 -1.470470 2 C dyz
26 -1.355193 1 C dyz 69 1.355318 2 C dyz
38 -0.881463 1 C fxyz 81 -0.881555 2 C fxyz
32 0.611382 1 C dyz 75 -0.611418 2 C dyz
Vector 68 Occ=0.000000D+00 E= 3.212309D+00
MO Center= -1.2D-04, 6.8D-15, -1.9D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.039981 1 C s 47 30.036594 2 C s
3 -16.460480 1 C s 46 -16.458418 2 C s
22 -9.563473 1 C dxx 65 -9.562292 2 C dxx
25 -8.943964 1 C dyy 27 -8.943964 1 C dzz
68 -8.942857 2 C dyy 70 -8.942857 2 C dzz
Vector 69 Occ=0.000000D+00 E= 3.297878D+00
MO Center= 9.8D-05, -2.9D-14, 1.5D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.638173 1 C s 47 -24.642294 2 C s
3 -15.180202 1 C s 46 15.182375 2 C s
22 -8.785720 1 C dxx 65 8.787058 2 C dxx
25 -8.107873 1 C dyy 27 -8.107873 1 C dzz
68 8.109040 2 C dyy 70 8.109040 2 C dzz
Vector 70 Occ=0.000000D+00 E= 3.409137D+00
MO Center= 2.3D-05, -4.3D-16, -1.1D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.803147 1 C px 53 -3.802836 2 C px
4 -3.232595 1 C s 47 -3.231609 2 C s
5 2.938267 1 C s 48 2.938209 2 C s
13 -2.529463 1 C px 56 2.529595 2 C px
37 -2.441643 1 C fxyy 39 -2.441643 1 C fxzz
Vector 71 Occ=0.000000D+00 E= 3.413307D+00
MO Center= -2.2D-05, 3.6D-14, 1.4D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.492063 1 C py 54 -4.492081 2 C py
14 -4.033475 1 C py 57 4.033484 2 C py
23 2.413380 1 C dxy 66 2.413301 2 C dxy
29 -2.182180 1 C dxy 72 -2.182158 2 C dxy
40 -1.934937 1 C fyyy 42 -1.934936 1 C fyzz
Vector 72 Occ=0.000000D+00 E= 3.413307D+00
MO Center= -2.2D-05, 1.8D-16, -1.9D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.492063 1 C pz 55 -4.492081 2 C pz
15 -4.033475 1 C pz 58 4.033484 2 C pz
24 2.413380 1 C dxz 67 2.413301 2 C dxz
30 -2.182180 1 C dxz 73 -2.182158 2 C dxz
41 -1.934936 1 C fyyz 43 -1.934937 1 C fzzz
Vector 73 Occ=0.000000D+00 E= 3.483459D+00
MO Center= 4.8D-05, 2.0D-16, 6.1D-18, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.417713 1 C fxxy 78 1.417726 2 C fxxy
17 -1.096986 1 C dxy 60 1.097041 2 C dxy
23 0.827912 1 C dxy 66 -0.828177 2 C dxy
40 -0.631082 1 C fyyy 42 -0.631082 1 C fyzz
83 -0.631255 2 C fyyy 85 -0.631255 2 C fyzz
Vector 74 Occ=0.000000D+00 E= 3.483459D+00
MO Center= 4.8D-05, 2.3D-17, 9.7D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.417713 1 C fxxz 79 1.417726 2 C fxxz
18 -1.096986 1 C dxz 61 1.097041 2 C dxz
24 0.827912 1 C dxz 67 -0.828177 2 C dxz
41 -0.631082 1 C fyyz 43 -0.631082 1 C fzzz
84 -0.631255 2 C fyyz 86 -0.631255 2 C fzzz
Vector 75 Occ=0.000000D+00 E= 3.503569D+00
MO Center= 6.0D-06, 2.3D-16, 1.3D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.777063 1 C fxyz 81 3.777086 2 C fxyz
26 0.501095 1 C dyz 69 -0.501093 2 C dyz
20 0.368112 1 C dyz 63 -0.368110 2 C dyz
32 -0.049849 1 C dyz 75 0.049849 2 C dyz
Vector 76 Occ=0.000000D+00 E= 3.503569D+00
MO Center= 6.0D-06, 4.0D-18, 2.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.888532 1 C fxyy 39 -1.888532 1 C fxzz
80 1.888543 2 C fxyy 82 -1.888543 2 C fxzz
25 0.250548 1 C dyy 27 -0.250548 1 C dzz
68 -0.250547 2 C dyy 70 0.250547 2 C dzz
19 0.184056 1 C dyy 21 -0.184056 1 C dzz
Vector 77 Occ=0.000000D+00 E= 3.941805D+00
MO Center= 2.1D-06, -1.8D-16, 2.6D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.236878 1 C s 47 -24.236738 2 C s
10 20.800320 1 C px 53 20.800347 2 C px
22 7.272262 1 C dxx 65 -7.272291 2 C dxx
37 -3.114896 1 C fxyy 39 -3.114896 1 C fxzz
80 -3.114910 2 C fxyy 82 -3.114910 2 C fxzz
Vector 78 Occ=0.000000D+00 E= 4.415292D+00
MO Center= 7.8D-06, 2.7D-16, 4.0D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.634264 1 C s 47 8.634561 2 C s
3 -6.424062 1 C s 46 -6.424057 2 C s
25 -2.993432 1 C dyy 27 -2.993432 1 C dzz
68 -2.993452 2 C dyy 70 -2.993452 2 C dzz
10 1.834067 1 C px 53 -1.834304 2 C px
Vector 79 Occ=0.000000D+00 E= 4.596993D+00
MO Center= 2.7D-06, 6.4D-18, 1.2D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.656630 1 C fxxz 79 -3.656638 2 C fxxz
24 2.098504 1 C dxz 67 2.098503 2 C dxz
18 1.651217 1 C dxz 61 1.651218 2 C dxz
12 0.948035 1 C pz 55 -0.948035 2 C pz
41 -0.197474 1 C fyyz 43 -0.197474 1 C fzzz
Vector 80 Occ=0.000000D+00 E= 4.596993D+00
MO Center= 2.7D-06, 6.6D-17, -5.5D-18, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.656630 1 C fxxy 78 -3.656638 2 C fxxy
23 2.098504 1 C dxy 66 2.098503 2 C dxy
17 1.651217 1 C dxy 60 1.651218 2 C dxy
11 0.948035 1 C py 54 -0.948035 2 C py
40 -0.197474 1 C fyyy 42 -0.197474 1 C fyzz
Vector 81 Occ=0.000000D+00 E= 5.535208D+00
MO Center= 1.9D-06, 2.1D-16, -3.1D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.064482 1 C s 47 -22.064463 2 C s
3 -7.619634 1 C s 46 7.619625 2 C s
25 -5.099487 1 C dyy 27 -5.099487 1 C dzz
68 5.099478 2 C dyy 70 5.099478 2 C dzz
22 -3.079587 1 C dxx 65 3.079581 2 C dxx
Vector 82 Occ=0.000000D+00 E= 7.846879D+00
MO Center= -4.8D-05, 7.8D-18, -1.1D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 18.469222 1 C s 47 18.468355 2 C s
25 -5.615949 1 C dyy 27 -5.615949 1 C dzz
68 -5.615614 2 C dyy 70 -5.615614 2 C dzz
3 -5.451071 1 C s 46 -5.450790 2 C s
22 -5.409648 1 C dxx 65 -5.409230 2 C dxx
Vector 83 Occ=0.000000D+00 E= 8.060609D+00
MO Center= 4.8D-05, 2.8D-17, -1.1D-18, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.991074 1 C s 47 -11.992362 2 C s
22 -5.806895 1 C dxx 65 5.807272 2 C dxx
25 -4.647490 1 C dyy 27 -4.647490 1 C dzz
68 4.647882 2 C dyy 70 4.647882 2 C dzz
3 -3.798274 1 C s 46 3.798647 2 C s
Vector 84 Occ=0.000000D+00 E= 3.472115D+01
MO Center= -3.1D-04, -1.4D-19, -1.2D-18, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 3.924167 1 C s 46 -3.922388 2 C s
2 -2.708559 1 C s 45 2.707248 2 C s
16 -1.967643 1 C dxx 59 1.966766 2 C dxx
19 -1.827186 1 C dyy 21 -1.827186 1 C dzz
62 1.826300 2 C dyy 64 1.826300 2 C dzz
Vector 85 Occ=0.000000D+00 E= 3.476583D+01
MO Center= 3.1D-04, 3.9D-19, 1.8D-19, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 3.656626 1 C s 46 3.658536 2 C s
2 -2.692069 1 C s 45 -2.693386 2 C s
4 2.082174 1 C s 47 2.082370 2 C s
19 -1.818734 1 C dyy 21 -1.818734 1 C dzz
62 -1.819623 2 C dyy 64 -1.819623 2 C dzz
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 33.316931659861 0.000000000000
0.000000000000 0.000000000000 33.316931659861
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -6.000000 -6.000000 12.000000
1 1 0 0 0.000464 0.000232 0.000232 0.000000
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -6.747172 -11.702819 -11.702819 16.658466
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -9.137874 -4.568937 -4.568937 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -9.137874 -4.568937 -4.568937 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 12
Alpha electrons : 6
Beta electrons : 6
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: 86
number of shells: 26
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.178221 0.000000 0.000000 -0.000135 0.000000 0.000000
2 C 1.178221 0.000000 0.000000 0.000135 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.11 |
----------------------------------------
| WALL | 0.01 | 0.12 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -75.91044396 -1.7D-07 0.00013 0.00013 0.00024 0.00042 19.9
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.24698 0.00013
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -75.91044396 -1.7D-07 0.00013 0.00013 0.00024 0.00042 19.9
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.24698 0.00013
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 -0.62348792 0.00000000 0.00000000
2 C 6.0000 0.62348792 0.00000000 0.00000000
Atomic Mass
-----------
C 12.000000
Effective nuclear repulsion energy (a.u.) 15.2772655269
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
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 1.24698 0.00045
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.35644 | 1.24698
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 9.6s wall: 15.3s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C Def2-TZVPD 13 43 6s3p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 12
Alpha electrons : 6
Beta electrons : 6
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: 86
number of shells: 26
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.87946E-06
Largest S eigenvalue : 9.87946E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
9.88D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Time after variat. SCF: 22.2
Time prior to 1st pass: 22.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256354
Stack Space remaining (MW): 62.26 62258652
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -75.9104439554 -9.12D+01 5.50D-06 4.59D-08 22.6
d= 0,ls=0.0,diis 2 -75.9104437832 1.72D-07 4.67D-06 1.38D-06 23.1
Total DFT energy = -75.910443783225
One electron energy = -131.310239432271
Coulomb energy = 50.672831609481
Exchange-Corr. energy = -10.550301487343
Nuclear repulsion energy = 15.277265526908
Numeric. integr. density = 12.000000380937
Total iterative time = 1.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.028978D+01
MO Center= -2.1D-04, 9.0D-20, 1.5D-18, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.425617 1 C s 45 0.425472 2 C s
1 0.330659 1 C s 44 0.330547 2 C s
3 0.063655 1 C s 4 -0.063748 1 C s
46 0.063633 2 C s 47 -0.063727 2 C s
Vector 2 Occ=2.000000D+00 E=-1.028813D+01
MO Center= 2.1D-04, 9.3D-20, 1.7D-18, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.425643 1 C s 45 -0.425788 2 C s
1 0.330707 1 C s 44 -0.330820 2 C s
3 0.063948 1 C s 46 -0.063970 2 C s
4 -0.062174 1 C s 47 0.062195 2 C s
Vector 3 Occ=2.000000D+00 E=-7.943284D-01
MO Center= -2.3D-07, -4.3D-16, 2.0D-17, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.345088 1 C s 46 0.345088 2 C s
2 -0.171281 1 C s 45 -0.171281 2 C s
7 0.163955 1 C px 50 -0.163955 2 C px
4 0.126755 1 C s 47 0.126754 2 C s
1 -0.082527 1 C s 44 -0.082527 2 C s
Vector 4 Occ=2.000000D+00 E=-4.129038D-01
MO Center= -1.7D-06, -9.5D-16, 1.9D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.306373 1 C s 46 -0.306373 2 C s
4 0.277492 1 C s 47 -0.277492 2 C s
7 -0.159618 1 C px 50 -0.159618 2 C px
2 -0.152830 1 C s 45 0.152830 2 C s
10 -0.118846 1 C px 53 -0.118845 2 C px
Vector 5 Occ=2.000000D+00 E=-3.330652D-01
MO Center= -5.0D-07, 8.9D-17, 4.0D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.327050 1 C pz 52 0.327049 2 C pz
12 0.259919 1 C pz 55 0.259919 2 C pz
15 0.123965 1 C pz 58 0.123965 2 C pz
18 0.027711 1 C dxz 61 -0.027712 2 C dxz
24 0.027395 1 C dxz 67 -0.027395 2 C dxz
Vector 6 Occ=2.000000D+00 E=-3.330652D-01
MO Center= -5.1D-07, 1.1D-15, 4.0D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.327050 1 C py 51 0.327049 2 C py
11 0.259919 1 C py 54 0.259919 2 C py
14 0.123965 1 C py 57 0.123965 2 C py
17 0.027711 1 C dxy 60 -0.027712 2 C dxy
23 0.027395 1 C dxy 66 -0.027395 2 C dxy
Vector 7 Occ=0.000000D+00 E=-2.679155D-01
MO Center= 1.9D-06, -9.0D-16, -3.7D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.347153 1 C px 50 -0.347154 2 C px
10 0.242584 1 C px 53 -0.242585 2 C px
4 -0.221999 1 C s 47 -0.221999 2 C s
5 -0.164312 1 C s 48 -0.164312 2 C s
13 0.127760 1 C px 56 -0.127760 2 C px
Vector 8 Occ=0.000000D+00 E=-7.029793D-03
MO Center= 3.4D-07, -5.9D-16, -1.9D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.444606 1 C dxz 73 0.444605 2 C dxz
12 -0.340749 1 C pz 55 0.340749 2 C pz
9 -0.323108 1 C pz 52 0.323108 2 C pz
24 0.061367 1 C dxz 67 0.061367 2 C dxz
18 0.028916 1 C dxz 61 0.028916 2 C dxz
Vector 9 Occ=0.000000D+00 E=-7.029793D-03
MO Center= 3.5D-07, 1.5D-15, -6.1D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.444606 1 C dxy 72 0.444605 2 C dxy
11 -0.340749 1 C py 54 0.340749 2 C py
8 -0.323108 1 C py 51 0.323108 2 C py
23 0.061367 1 C dxy 66 0.061367 2 C dxy
17 0.028916 1 C dxy 60 0.028916 2 C dxy
Vector 10 Occ=0.000000D+00 E= 2.449043D-02
MO Center= -5.7D-06, -1.7D-15, -2.1D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.148446 1 C s 49 3.148424 2 C s
28 -0.843302 1 C dxx 71 -0.843299 2 C dxx
31 -0.756640 1 C dyy 33 -0.756640 1 C dzz
74 -0.756636 2 C dyy 76 -0.756636 2 C dzz
5 -0.606211 1 C s 48 -0.606211 2 C s
Vector 11 Occ=0.000000D+00 E= 4.422938D-02
MO Center= 4.8D-06, -1.1D-14, -3.1D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.607218 1 C s 49 -7.607229 2 C s
31 -1.317272 1 C dyy 33 -1.317272 1 C dzz
74 1.317274 2 C dyy 76 1.317274 2 C dzz
28 -1.044054 1 C dxx 71 1.044058 2 C dxx
13 0.813577 1 C px 56 0.813576 2 C px
Vector 12 Occ=0.000000D+00 E= 1.429991D-01
MO Center= -1.1D-07, -1.5D-15, 4.7D-16, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.441807 1 C dxx 71 -1.441805 2 C dxx
13 -1.402561 1 C px 56 1.402562 2 C px
5 1.315793 1 C s 48 1.315793 2 C s
6 -0.713657 1 C s 49 -0.713666 2 C s
31 0.491472 1 C dyy 33 0.491472 1 C dzz
Vector 13 Occ=0.000000D+00 E= 1.693506D-01
MO Center= -4.7D-06, -1.3D-15, -1.2D-14, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.824096 1 C py 57 0.824109 2 C py
29 -0.733222 1 C dxy 72 0.733211 2 C dxy
11 -0.576513 1 C py 54 -0.576513 2 C py
8 -0.132405 1 C py 51 -0.132404 2 C py
40 0.104159 1 C fyyy 42 0.104159 1 C fyzz
Vector 14 Occ=0.000000D+00 E= 1.693506D-01
MO Center= -4.7D-06, -3.7D-14, 1.4D-15, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.824096 1 C pz 58 0.824109 2 C pz
30 -0.733222 1 C dxz 73 0.733211 2 C dxz
12 -0.576513 1 C pz 55 -0.576513 2 C pz
9 -0.132405 1 C pz 52 -0.132404 2 C pz
41 0.104159 1 C fyyz 43 0.104159 1 C fzzz
Vector 15 Occ=0.000000D+00 E= 1.829684D-01
MO Center= -6.1D-07, 3.6D-14, 1.2D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.922462 1 C dyz 75 0.922460 2 C dyz
20 0.041941 1 C dyz 63 0.041941 2 C dyz
Vector 16 Occ=0.000000D+00 E= 1.829685D-01
MO Center= -6.1D-07, 3.7D-15, -1.2D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.461231 1 C dyy 33 -0.461231 1 C dzz
74 0.461230 2 C dyy 76 -0.461230 2 C dzz
Vector 17 Occ=0.000000D+00 E= 2.017699D-01
MO Center= 4.3D-06, 1.9D-14, 1.4D-15, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.484599 1 C py 57 -4.484596 2 C py
29 3.954262 1 C dxy 72 3.954264 2 C dxy
8 0.234589 1 C py 51 -0.234589 2 C py
23 -0.209271 1 C dxy 66 -0.209271 2 C dxy
11 -0.081106 1 C py 54 0.081104 2 C py
Vector 18 Occ=0.000000D+00 E= 2.017699D-01
MO Center= 4.3D-06, -4.8D-15, 6.3D-15, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.484599 1 C pz 58 -4.484596 2 C pz
30 3.954262 1 C dxz 73 3.954264 2 C dxz
9 0.234589 1 C pz 52 -0.234589 2 C pz
24 -0.209271 1 C dxz 67 -0.209271 2 C dxz
12 -0.081106 1 C pz 55 0.081104 2 C pz
Vector 19 Occ=0.000000D+00 E= 2.153238D-01
MO Center= -7.2D-06, 6.8D-16, -9.1D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.593335 1 C s 49 5.593281 2 C s
28 -3.111928 1 C dxx 71 -3.111915 2 C dxx
31 -2.030590 1 C dyy 33 -2.030590 1 C dzz
74 -2.030577 2 C dyy 76 -2.030577 2 C dzz
13 -1.054590 1 C px 56 1.054597 2 C px
Vector 20 Occ=0.000000D+00 E= 2.353115D-01
MO Center= 7.0D-06, -1.5D-14, -6.4D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.241652 1 C s 49 -12.241675 2 C s
31 -3.193665 1 C dyy 33 -3.193665 1 C dzz
74 3.193673 2 C dyy 76 3.193673 2 C dzz
28 -3.144948 1 C dxx 71 3.144964 2 C dxx
13 1.577279 1 C px 56 1.577272 2 C px
Vector 21 Occ=0.000000D+00 E= 2.656355D-01
MO Center= 7.9D-07, -6.3D-16, 3.2D-15, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.259121 1 C s 49 -2.259123 2 C s
31 -1.639296 1 C dyy 33 -1.639296 1 C dzz
74 1.639297 2 C dyy 76 1.639297 2 C dzz
4 -0.781700 1 C s 47 0.781700 2 C s
13 -0.338608 1 C px 56 -0.338608 2 C px
Vector 22 Occ=0.000000D+00 E= 2.936228D-01
MO Center= 6.2D-07, -3.8D-15, 8.6D-16, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.329636 1 C dyy 33 -1.329636 1 C dzz
74 -1.329636 2 C dyy 76 1.329636 2 C dzz
25 -0.052082 1 C dyy 27 0.052082 1 C dzz
68 0.052082 2 C dyy 70 -0.052082 2 C dzz
Vector 23 Occ=0.000000D+00 E= 2.936228D-01
MO Center= 6.2D-07, 6.5D-15, -9.1D-16, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.659272 1 C dyz 75 -2.659273 2 C dyz
26 -0.104166 1 C dyz 69 0.104166 2 C dyz
20 0.034687 1 C dyz 63 -0.034687 2 C dyz
38 -0.033259 1 C fxyz 81 -0.033259 2 C fxyz
Vector 24 Occ=0.000000D+00 E= 3.043705D-01
MO Center= 1.9D-07, -3.2D-16, -2.5D-17, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.795829 1 C dxy 72 -1.795829 2 C dxy
11 -0.468448 1 C py 54 -0.468448 2 C py
40 0.088672 1 C fyyy 42 0.088672 1 C fyzz
83 0.088672 2 C fyyy 85 0.088672 2 C fyzz
14 0.087127 1 C py 57 0.087125 2 C py
Vector 25 Occ=0.000000D+00 E= 3.043705D-01
MO Center= 1.9D-07, 8.1D-16, 1.4D-15, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.795829 1 C dxz 73 -1.795829 2 C dxz
12 -0.468448 1 C pz 55 -0.468448 2 C pz
41 0.088672 1 C fyyz 43 0.088672 1 C fzzz
84 0.088672 2 C fyyz 86 0.088672 2 C fzzz
15 0.087127 1 C pz 58 0.087125 2 C pz
Vector 26 Occ=0.000000D+00 E= 4.486723D-01
MO Center= 6.7D-08, 6.6D-16, -1.1D-15, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 5.404458 1 C px 56 -5.404458 2 C px
28 3.114699 1 C dxx 71 3.114696 2 C dxx
5 -2.611272 1 C s 48 -2.611272 2 C s
10 -0.952144 1 C px 53 0.952145 2 C px
6 0.636263 1 C s 49 0.636271 2 C s
Vector 27 Occ=0.000000D+00 E= 5.096209D-01
MO Center= 1.7D-07, -1.5D-15, 3.8D-15, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.099769 1 C pz 58 -10.099770 2 C pz
30 6.121770 1 C dxz 73 6.121770 2 C dxz
12 -1.425441 1 C pz 55 1.425442 2 C pz
36 0.201070 1 C fxxz 79 -0.201070 2 C fxxz
41 0.200034 1 C fyyz 43 0.200034 1 C fzzz
Vector 28 Occ=0.000000D+00 E= 5.096209D-01
MO Center= 1.7D-07, 3.5D-14, 9.2D-16, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.099769 1 C py 57 -10.099770 2 C py
29 6.121770 1 C dxy 72 6.121770 2 C dxy
11 -1.425441 1 C py 54 1.425442 2 C py
35 0.201070 1 C fxxy 78 -0.201070 2 C fxxy
40 0.200034 1 C fyyy 42 0.200034 1 C fyzz
Vector 29 Occ=0.000000D+00 E= 5.958458D-01
MO Center= 7.2D-07, -7.2D-15, -3.5D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.152057 1 C s 49 -5.152065 2 C s
28 -2.325954 1 C dxx 71 2.325963 2 C dxx
3 -1.642881 1 C s 46 1.642885 2 C s
31 -1.493902 1 C dyy 33 -1.493902 1 C dzz
74 1.493906 2 C dyy 76 1.493906 2 C dzz
Vector 30 Occ=0.000000D+00 E= 5.991878D-01
MO Center= -4.4D-06, 4.2D-16, -7.6D-16, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.093803 1 C s 48 7.093800 2 C s
6 5.443891 1 C s 49 5.443848 2 C s
28 -4.522105 1 C dxx 71 -4.522087 2 C dxx
31 -3.027645 1 C dyy 33 -3.027645 1 C dzz
74 -3.027628 2 C dyy 76 -3.027628 2 C dzz
Vector 31 Occ=0.000000D+00 E= 6.429694D-01
MO Center= 3.7D-06, -2.2D-14, 1.7D-15, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.056396 1 C s 49 -11.056412 2 C s
31 -4.897453 1 C dyy 33 -4.897453 1 C dzz
74 4.897462 2 C dyy 76 4.897462 2 C dzz
28 -4.767109 1 C dxx 71 4.767123 2 C dxx
4 -3.191288 1 C s 47 3.191290 2 C s
Vector 32 Occ=0.000000D+00 E= 7.514097D-01
MO Center= -4.8D-07, 5.1D-16, -1.4D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.227258 1 C dyz 69 1.227257 2 C dyz
32 -0.616133 1 C dyz 75 -0.616132 2 C dyz
Vector 33 Occ=0.000000D+00 E= 7.514099D-01
MO Center= -4.8D-07, 1.8D-16, -3.3D-16, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.613629 1 C dyy 27 -0.613629 1 C dzz
68 0.613628 2 C dyy 70 -0.613628 2 C dzz
31 -0.308067 1 C dyy 33 0.308067 1 C dzz
74 -0.308066 2 C dyy 76 0.308066 2 C dzz
Vector 34 Occ=0.000000D+00 E= 8.441791D-01
MO Center= -5.7D-07, -8.6D-16, 1.0D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.238371 1 C dxy 66 -1.238369 2 C dxy
29 -0.830902 1 C dxy 72 0.830903 2 C dxy
11 -0.766817 1 C py 54 -0.766817 2 C py
14 0.391523 1 C py 57 0.391520 2 C py
40 0.160064 1 C fyyy 42 0.160064 1 C fyzz
Vector 35 Occ=0.000000D+00 E= 8.441791D-01
MO Center= -5.7D-07, -1.0D-15, 1.4D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.238371 1 C dxz 67 -1.238369 2 C dxz
30 -0.830902 1 C dxz 73 0.830903 2 C dxz
12 -0.766817 1 C pz 55 -0.766817 2 C pz
15 0.391523 1 C pz 58 0.391520 2 C pz
41 0.160064 1 C fyyz 43 0.160064 1 C fzzz
Vector 36 Occ=0.000000D+00 E= 1.002211D+00
MO Center= -2.7D-07, 9.5D-16, 5.7D-16, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.558829 1 C px 56 -3.558828 2 C px
4 -1.506292 1 C s 47 -1.506303 2 C s
6 1.218345 1 C s 49 1.218348 2 C s
10 -1.161320 1 C px 53 1.161326 2 C px
28 0.899823 1 C dxx 71 0.899822 2 C dxx
Vector 37 Occ=0.000000D+00 E= 1.007068D+00
MO Center= 4.3D-07, 1.3D-15, 7.5D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.812886 1 C dyz 69 -1.812886 2 C dyz
32 -1.285928 1 C dyz 75 1.285928 2 C dyz
Vector 38 Occ=0.000000D+00 E= 1.007068D+00
MO Center= 4.3D-07, 1.1D-15, -7.7D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.906443 1 C dyy 27 -0.906443 1 C dzz
68 -0.906443 2 C dyy 70 0.906443 2 C dzz
31 -0.642965 1 C dyy 33 0.642965 1 C dzz
74 0.642965 2 C dyy 76 -0.642965 2 C dzz
Vector 39 Occ=0.000000D+00 E= 1.098610D+00
MO Center= -4.2D-06, -1.6D-15, -9.6D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.565366 1 C py 54 1.565365 2 C py
12 0.908876 1 C pz 55 0.908875 2 C pz
8 -0.647701 1 C py 51 -0.647696 2 C py
35 -0.543879 1 C fxxy 78 -0.543873 2 C fxxy
40 -0.499524 1 C fyyy 42 -0.499524 1 C fyzz
Vector 40 Occ=0.000000D+00 E= 1.098610D+00
MO Center= -4.2D-06, -8.0D-16, 1.1D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.565366 1 C pz 55 1.565365 2 C pz
11 -0.908876 1 C py 54 -0.908875 2 C py
9 -0.647701 1 C pz 52 -0.647696 2 C pz
36 -0.543879 1 C fxxz 79 -0.543873 2 C fxxz
41 -0.499524 1 C fyyz 43 -0.499524 1 C fzzz
Vector 41 Occ=0.000000D+00 E= 1.104663D+00
MO Center= 4.7D-06, -4.7D-16, 1.4D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.945114 1 C pz 58 -2.945121 2 C pz
24 2.886034 1 C dxz 67 2.886031 2 C dxz
30 1.205832 1 C dxz 73 1.205838 2 C dxz
36 0.545472 1 C fxxz 79 -0.545481 2 C fxxz
9 0.418359 1 C pz 52 -0.418369 2 C pz
Vector 42 Occ=0.000000D+00 E= 1.104663D+00
MO Center= 4.7D-06, 1.4D-15, -1.8D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.945114 1 C py 57 -2.945121 2 C py
23 2.886034 1 C dxy 66 2.886031 2 C dxy
29 1.205832 1 C dxy 72 1.205838 2 C dxy
35 0.545472 1 C fxxy 78 -0.545481 2 C fxxy
8 0.418359 1 C py 51 -0.418369 2 C py
Vector 43 Occ=0.000000D+00 E= 1.243478D+00
MO Center= 2.9D-07, -9.2D-15, 1.0D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 18.382557 1 C s 47 -18.382559 2 C s
10 8.050673 1 C px 53 8.050672 2 C px
25 -2.847813 1 C dyy 27 -2.847813 1 C dzz
68 2.847815 2 C dyy 70 2.847815 2 C dzz
22 2.518244 1 C dxx 65 -2.518243 2 C dxx
Vector 44 Occ=0.000000D+00 E= 1.419768D+00
MO Center= -3.2D-06, 1.3D-15, -2.6D-16, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.510493 1 C s 47 7.510500 2 C s
5 7.430528 1 C s 48 7.430524 2 C s
3 -5.184544 1 C s 46 -5.184527 2 C s
22 -4.985012 1 C dxx 65 -4.984991 2 C dxx
25 -4.407960 1 C dyy 27 -4.407960 1 C dzz
Vector 45 Occ=0.000000D+00 E= 1.466102D+00
MO Center= 2.7D-06, 1.3D-13, -4.8D-14, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.769207 1 C s 49 -8.769217 2 C s
22 -6.711921 1 C dxx 65 6.711940 2 C dxx
10 -5.825702 1 C px 53 -5.825706 2 C px
28 -4.981016 1 C dxx 71 4.981023 2 C dxx
3 -4.865841 1 C s 46 4.865860 2 C s
Vector 46 Occ=0.000000D+00 E= 1.506373D+00
MO Center= 1.7D-07, -1.0D-13, 7.9D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.099525 1 C py 57 -6.099525 2 C py
11 -4.580407 1 C py 54 4.580407 2 C py
29 3.432632 1 C dxy 72 3.432632 2 C dxy
23 -2.729010 1 C dxy 66 -2.729010 2 C dxy
8 0.830471 1 C py 51 -0.830471 2 C py
Vector 47 Occ=0.000000D+00 E= 1.506373D+00
MO Center= 1.7D-07, 2.5D-15, 3.7D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.099525 1 C pz 58 -6.099525 2 C pz
12 -4.580407 1 C pz 55 4.580407 2 C pz
30 3.432632 1 C dxz 73 3.432632 2 C dxz
24 -2.729010 1 C dxz 67 -2.729010 2 C dxz
9 0.830471 1 C pz 52 -0.830471 2 C pz
Vector 48 Occ=0.000000D+00 E= 1.566199D+00
MO Center= 4.5D-07, 1.4D-16, -1.6D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -4.621786 1 C s 48 -4.621788 2 C s
4 4.335307 1 C s 47 4.335329 2 C s
10 -3.281312 1 C px 53 3.281293 2 C px
13 3.156217 1 C px 56 -3.156221 2 C px
28 2.701761 1 C dxx 71 2.701766 2 C dxx
Vector 49 Occ=0.000000D+00 E= 1.862910D+00
MO Center= 2.8D-07, -1.5D-14, -1.7D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 41.897645 1 C s 47 -41.897644 2 C s
10 28.723796 1 C px 53 28.723798 2 C px
22 8.610538 1 C dxx 65 -8.610538 2 C dxx
25 -3.654441 1 C dyy 27 -3.654441 1 C dzz
68 3.654441 2 C dyy 70 3.654441 2 C dzz
Vector 50 Occ=0.000000D+00 E= 2.458316D+00
MO Center= -9.7D-08, 3.6D-17, 1.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.149947 1 C fxyy 39 -1.149947 1 C fxzz
80 -1.149947 2 C fxyy 82 1.149947 2 C fxzz
25 -0.208201 1 C dyy 27 0.208201 1 C dzz
68 -0.208202 2 C dyy 70 0.208202 2 C dzz
19 0.144082 1 C dyy 21 -0.144082 1 C dzz
Vector 51 Occ=0.000000D+00 E= 2.458316D+00
MO Center= -9.7D-08, 1.7D-16, 2.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.299894 1 C fxyz 81 -2.299893 2 C fxyz
26 -0.416403 1 C dyz 69 -0.416403 2 C dyz
20 0.288164 1 C dyz 63 0.288164 2 C dyz
32 0.136297 1 C dyz 75 0.136297 2 C dyz
Vector 52 Occ=0.000000D+00 E= 2.498852D+00
MO Center= -4.2D-07, -1.2D-16, -3.8D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.462273 1 C fyzz 85 1.462272 2 C fyzz
41 0.609032 1 C fyyz 84 0.609031 2 C fyyz
40 -0.487424 1 C fyyy 83 -0.487424 2 C fyyy
43 -0.203010 1 C fzzz 86 -0.203010 2 C fzzz
Vector 53 Occ=0.000000D+00 E= 2.498852D+00
MO Center= -4.2D-07, 1.6D-16, -2.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.462273 1 C fyyz 84 1.462272 2 C fyyz
42 -0.609032 1 C fyzz 85 -0.609031 2 C fyzz
43 -0.487424 1 C fzzz 86 -0.487424 2 C fzzz
40 0.203010 1 C fyyy 83 0.203010 2 C fyyy
Vector 54 Occ=0.000000D+00 E= 2.575580D+00
MO Center= -1.0D-07, 6.6D-17, 1.1D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.035252 1 C dxz 61 -1.035251 2 C dxz
36 0.878152 1 C fxxz 79 0.878152 2 C fxxz
24 -0.813793 1 C dxz 67 0.813793 2 C dxz
30 0.460717 1 C dxz 73 -0.460717 2 C dxz
9 -0.192678 1 C pz 52 -0.192678 2 C pz
Vector 55 Occ=0.000000D+00 E= 2.575580D+00
MO Center= -1.0D-07, 6.5D-16, -3.8D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.035252 1 C dxy 60 -1.035251 2 C dxy
35 0.878152 1 C fxxy 78 0.878152 2 C fxxy
23 -0.813793 1 C dxy 66 0.813793 2 C dxy
29 0.460717 1 C dxy 72 -0.460717 2 C dxy
8 -0.192678 1 C py 51 -0.192678 2 C py
Vector 56 Occ=0.000000D+00 E= 2.779735D+00
MO Center= -1.1D-06, -1.9D-16, -3.2D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.591114 1 C s 47 5.591086 2 C s
3 -3.657299 1 C s 46 -3.657286 2 C s
25 -2.500829 1 C dyy 27 -2.500829 1 C dzz
68 -2.500821 2 C dyy 70 -2.500821 2 C dzz
13 1.440938 1 C px 56 -1.440938 2 C px
Vector 57 Occ=0.000000D+00 E= 2.877120D+00
MO Center= 4.2D-07, -8.9D-17, 1.5D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.585976 1 C fyzz 85 -1.585977 2 C fyzz
41 -0.827014 1 C fyyz 84 0.827015 2 C fyyz
40 -0.528657 1 C fyyy 83 0.528658 2 C fyyy
43 0.275671 1 C fzzz 86 -0.275671 2 C fzzz
Vector 58 Occ=0.000000D+00 E= 2.877120D+00
MO Center= 4.2D-07, -1.5D-16, -4.8D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.585976 1 C fyyz 84 -1.585977 2 C fyyz
42 0.827014 1 C fyzz 85 -0.827015 2 C fyzz
43 -0.528657 1 C fzzz 86 0.528658 2 C fzzz
40 -0.275671 1 C fyyy 83 0.275671 2 C fyyy
Vector 59 Occ=0.000000D+00 E= 2.894795D+00
MO Center= 9.4D-07, -4.3D-15, -3.2D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.170793 1 C s 47 -20.170805 2 C s
3 -9.369518 1 C s 46 9.369526 2 C s
25 -5.565676 1 C dyy 27 -5.565676 1 C dzz
68 5.565681 2 C dyy 70 5.565681 2 C dzz
22 -3.960193 1 C dxx 65 3.960197 2 C dxx
Vector 60 Occ=0.000000D+00 E= 2.919235D+00
MO Center= -1.1D-06, 1.2D-16, -4.4D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.574814 1 C dxz 67 2.574814 2 C dxz
36 2.505099 1 C fxxz 79 -2.505096 2 C fxxz
15 1.382611 1 C pz 58 -1.382611 2 C pz
18 -0.799608 1 C dxz 61 -0.799608 2 C dxz
30 0.474119 1 C dxz 73 0.474119 2 C dxz
Vector 61 Occ=0.000000D+00 E= 2.919235D+00
MO Center= -1.1D-06, -2.5D-16, 1.8D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.574814 1 C dxy 66 2.574814 2 C dxy
35 2.505099 1 C fxxy 78 -2.505096 2 C fxxy
14 1.382611 1 C py 57 -1.382611 2 C py
17 -0.799608 1 C dxy 60 -0.799608 2 C dxy
29 0.474119 1 C dxy 72 0.474119 2 C dxy
Vector 62 Occ=0.000000D+00 E= 3.020378D+00
MO Center= 5.7D-07, -2.1D-15, -4.6D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.850795 1 C pz 55 1.850792 2 C pz
41 -1.474846 1 C fyyz 43 -1.474846 1 C fzzz
84 -1.474845 2 C fyyz 86 -1.474846 2 C fzzz
36 -1.205478 1 C fxxz 79 -1.205482 2 C fxxz
9 0.482944 1 C pz 52 0.482944 2 C pz
Vector 63 Occ=0.000000D+00 E= 3.020378D+00
MO Center= 5.7D-07, -6.2D-15, 2.6D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.850795 1 C py 54 1.850792 2 C py
40 -1.474846 1 C fyyy 42 -1.474846 1 C fyzz
83 -1.474846 2 C fyyy 85 -1.474845 2 C fyzz
35 -1.205478 1 C fxxy 78 -1.205482 2 C fxxy
8 0.482944 1 C py 51 0.482944 2 C py
Vector 64 Occ=0.000000D+00 E= 3.032298D+00
MO Center= -2.6D-06, -8.4D-16, 6.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.724930 1 C dyy 21 -0.724930 1 C dzz
62 0.724927 2 C dyy 64 -0.724927 2 C dzz
25 -0.404919 1 C dyy 27 0.404919 1 C dzz
68 -0.404916 2 C dyy 70 0.404916 2 C dzz
37 -0.291437 1 C fxyy 39 0.291437 1 C fxzz
Vector 65 Occ=0.000000D+00 E= 3.032298D+00
MO Center= -2.6D-06, 2.3D-15, -2.6D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.449860 1 C dyz 63 1.449855 2 C dyz
26 -0.809838 1 C dyz 69 -0.809833 2 C dyz
38 -0.582873 1 C fxyz 81 0.582870 2 C fxyz
32 0.238336 1 C dyz 75 0.238333 2 C dyz
Vector 66 Occ=0.000000D+00 E= 3.120710D+00
MO Center= 2.6D-06, 3.9D-16, -3.1D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.735178 1 C dyy 21 -0.735178 1 C dzz
62 -0.735181 2 C dyy 64 0.735181 2 C dzz
25 -0.677626 1 C dyy 27 0.677626 1 C dzz
68 0.677628 2 C dyy 70 -0.677628 2 C dzz
37 -0.440742 1 C fxyy 39 0.440742 1 C fxzz
Vector 67 Occ=0.000000D+00 E= 3.120710D+00
MO Center= 2.6D-06, -3.1D-16, -1.8D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.470356 1 C dyz 63 -1.470362 2 C dyz
26 -1.355253 1 C dyz 69 1.355256 2 C dyz
38 -0.881485 1 C fxyz 81 -0.881487 2 C fxyz
32 0.611400 1 C dyz 75 -0.611401 2 C dyz
Vector 68 Occ=0.000000D+00 E= 3.212302D+00
MO Center= -3.0D-06, 6.9D-15, 3.4D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.038357 1 C s 47 30.038276 2 C s
3 -16.459475 1 C s 46 -16.459426 2 C s
22 -9.562916 1 C dxx 65 -9.562887 2 C dxx
25 -8.943423 1 C dyy 27 -8.943423 1 C dzz
68 -8.943396 2 C dyy 70 -8.943396 2 C dzz
Vector 69 Occ=0.000000D+00 E= 3.297873D+00
MO Center= 2.4D-06, -2.3D-15, -1.8D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.640126 1 C s 47 -24.640225 2 C s
3 -15.181248 1 C s 46 15.181300 2 C s
22 -8.786374 1 C dxx 65 8.786406 2 C dxx
25 -8.108433 1 C dyy 27 -8.108433 1 C dzz
68 8.108461 2 C dyy 70 8.108461 2 C dzz
Vector 70 Occ=0.000000D+00 E= 3.409129D+00
MO Center= 5.5D-07, 5.0D-16, -2.7D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.802995 1 C px 53 -3.802987 2 C px
4 -3.231809 1 C s 47 -3.231786 2 C s
5 2.938282 1 C s 48 2.938280 2 C s
13 -2.529535 1 C px 56 2.529538 2 C px
37 -2.441624 1 C fxyy 39 -2.441624 1 C fxzz
Vector 71 Occ=0.000000D+00 E= 3.413300D+00
MO Center= -5.3D-07, 6.1D-15, -5.3D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.484934 1 C py 54 -4.484935 2 C py
14 -4.027071 1 C py 57 4.027072 2 C py
23 2.409510 1 C dxy 66 2.409508 2 C dxy
29 -2.178703 1 C dxy 72 -2.178702 2 C dxy
40 -1.931848 1 C fyyy 42 -1.931847 1 C fyzz
Vector 72 Occ=0.000000D+00 E= 3.413300D+00
MO Center= -5.3D-07, 1.5D-15, 2.3D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.484934 1 C pz 55 -4.484935 2 C pz
15 -4.027071 1 C pz 58 4.027072 2 C pz
24 2.409510 1 C dxz 67 2.409508 2 C dxz
30 -2.178703 1 C dxz 73 -2.178702 2 C dxz
41 -1.931847 1 C fyyz 43 -1.931848 1 C fzzz
Vector 73 Occ=0.000000D+00 E= 3.483453D+00
MO Center= 1.1D-06, 1.5D-17, -4.1D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.417710 1 C fxxz 79 1.417710 2 C fxxz
18 -1.097008 1 C dxz 61 1.097009 2 C dxz
24 0.828038 1 C dxz 67 -0.828044 2 C dxz
41 -0.631165 1 C fyyz 43 -0.631165 1 C fzzz
84 -0.631169 2 C fyyz 86 -0.631170 2 C fzzz
Vector 74 Occ=0.000000D+00 E= 3.483453D+00
MO Center= 1.1D-06, -1.0D-15, -1.6D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.417710 1 C fxxy 78 1.417710 2 C fxxy
17 -1.097008 1 C dxy 60 1.097009 2 C dxy
23 0.828038 1 C dxy 66 -0.828044 2 C dxy
40 -0.631165 1 C fyyy 42 -0.631165 1 C fyzz
83 -0.631170 2 C fyyy 85 -0.631169 2 C fyzz
Vector 75 Occ=0.000000D+00 E= 3.503562D+00
MO Center= 1.4D-07, -9.7D-17, -4.0D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.777079 1 C fxyz 81 3.777080 2 C fxyz
26 0.501101 1 C dyz 69 -0.501101 2 C dyz
20 0.368102 1 C dyz 63 -0.368102 2 C dyz
32 -0.049852 1 C dyz 75 0.049852 2 C dyz
Vector 76 Occ=0.000000D+00 E= 3.503562D+00
MO Center= 1.4D-07, 3.1D-16, -3.4D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.888540 1 C fxyy 39 -1.888540 1 C fxzz
80 1.888540 2 C fxyy 82 -1.888540 2 C fxzz
25 0.250551 1 C dyy 27 -0.250551 1 C dzz
68 -0.250551 2 C dyy 70 0.250551 2 C dzz
19 0.184051 1 C dyy 21 -0.184051 1 C dzz
Vector 77 Occ=0.000000D+00 E= 3.941798D+00
MO Center= 5.0D-08, -3.0D-15, -9.8D-17, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.236929 1 C s 47 -24.236925 2 C s
10 20.800358 1 C px 53 20.800359 2 C px
22 7.272264 1 C dxx 65 -7.272265 2 C dxx
37 -3.114903 1 C fxyy 39 -3.114903 1 C fxzz
80 -3.114903 2 C fxyy 82 -3.114903 2 C fxzz
Vector 78 Occ=0.000000D+00 E= 4.415282D+00
MO Center= 1.9D-07, 3.6D-16, 3.8D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.634389 1 C s 47 8.634396 2 C s
3 -6.424057 1 C s 46 -6.424057 2 C s
25 -2.993440 1 C dyy 27 -2.993440 1 C dzz
68 -2.993440 2 C dyy 70 -2.993440 2 C dzz
10 1.834192 1 C px 53 -1.834198 2 C px
Vector 79 Occ=0.000000D+00 E= 4.596984D+00
MO Center= 6.4D-08, -1.3D-17, -1.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.656331 1 C fxxz 79 -3.656331 2 C fxxz
24 2.098332 1 C dxz 67 2.098332 2 C dxz
18 1.651077 1 C dxz 61 1.651077 2 C dxz
12 0.947958 1 C pz 55 -0.947958 2 C pz
41 -0.197459 1 C fyyz 43 -0.197459 1 C fzzz
Vector 80 Occ=0.000000D+00 E= 4.596984D+00
MO Center= 6.4D-08, 1.8D-16, 4.2D-18, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.656331 1 C fxxy 78 -3.656331 2 C fxxy
23 2.098332 1 C dxy 66 2.098332 2 C dxy
17 1.651077 1 C dxy 60 1.651077 2 C dxy
11 0.947958 1 C py 54 -0.947958 2 C py
40 -0.197459 1 C fyyy 42 -0.197459 1 C fyzz
Vector 81 Occ=0.000000D+00 E= 5.535199D+00
MO Center= 4.6D-08, 1.6D-16, 3.0D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.064466 1 C s 47 -22.064466 2 C s
3 -7.619636 1 C s 46 7.619636 2 C s
25 -5.099485 1 C dyy 27 -5.099485 1 C dzz
68 5.099485 2 C dyy 70 5.099485 2 C dzz
22 -3.079593 1 C dxx 65 3.079593 2 C dxx
Vector 82 Occ=0.000000D+00 E= 7.846868D+00
MO Center= -1.2D-06, -1.2D-18, 3.2D-18, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 18.468823 1 C s 47 18.468802 2 C s
25 -5.615793 1 C dyy 27 -5.615793 1 C dzz
68 -5.615785 2 C dyy 70 -5.615785 2 C dzz
3 -5.450948 1 C s 46 -5.450942 2 C s
22 -5.409450 1 C dxx 65 -5.409440 2 C dxx
Vector 83 Occ=0.000000D+00 E= 8.060599D+00
MO Center= 1.2D-06, -6.8D-18, 2.3D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.991707 1 C s 47 -11.991738 2 C s
22 -5.807085 1 C dxx 65 5.807094 2 C dxx
25 -4.647685 1 C dyy 27 -4.647685 1 C dzz
68 4.647694 2 C dyy 70 4.647694 2 C dzz
3 -3.798465 1 C s 46 3.798474 2 C s
Vector 84 Occ=0.000000D+00 E= 3.472113D+01
MO Center= -7.4D-06, 1.3D-18, -3.1D-20, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 3.923299 1 C s 46 -3.923256 2 C s
2 -2.707919 1 C s 45 2.707888 2 C s
16 -1.967215 1 C dxx 59 1.967194 2 C dxx
19 -1.826754 1 C dyy 21 -1.826754 1 C dzz
62 1.826733 2 C dyy 64 1.826733 2 C dzz
Vector 85 Occ=0.000000D+00 E= 3.476582D+01
MO Center= 7.4D-06, 5.9D-19, 2.2D-19, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 3.657557 1 C s 46 3.657603 2 C s
2 -2.692712 1 C s 45 -2.692744 2 C s
4 2.082271 1 C s 47 2.082276 2 C s
19 -1.819168 1 C dyy 21 -1.819168 1 C dzz
62 -1.819189 2 C dyy 64 -1.819189 2 C dzz
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 33.316931659861 0.000000000000
0.000000000000 0.000000000000 33.316931659861
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -6.000000 -6.000000 12.000000
1 1 0 0 0.000011 0.000006 0.000006 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -6.747034 -11.702750 -11.702750 16.658466
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -9.137782 -4.568891 -4.568891 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -9.137782 -4.568891 -4.568891 0.000000
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-134758-perm/dft-b3lyp-134758.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 23.8 date: Sat Nov 20 23:04:28 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.60396E-06
Largest S eigenvalue : 9.60396E-06
Time after variat. SCF: 25.6
Time prior to 1st pass: 25.7
Total DFT energy = -75.910404748092
One electron energy = -131.439324390283
Coulomb energy = 50.741361751454
Exchange-Corr. energy = -10.554815835402
Nuclear repulsion energy = 15.342373726138
Numeric. integr. density = 12.000000396589
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.168221 0.000000 0.000000 0.008022 0.000000 0.000000
2 C 1.178221 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 28.6 date: Sat Nov 20 23:04:33 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Caching 1-el integrals
!! nbf/nmo/basis-name mismatch
nbf= 86 nbf_file= 86
nmo= 86 nmo_file= 85
basis="ao basis" basis_file="ao basis"
Either an incorrect movecs file was
specified, or linear dependence has changed,
or the basis name was changed.
Load of old vectors failed. Forcing atomic density guess
Time after variat. SCF: 29.8
Time prior to 1st pass: 29.8
Total DFT energy = -75.910406439271
One electron energy = -131.182286100654
Coulomb energy = 50.605046238401
Exchange-Corr. energy = -10.545874166917
Nuclear repulsion energy = 15.212707589899
Numeric. integr. density = 12.000000366577
Total iterative time = 2.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.188221 0.000000 0.000000 -0.008007 -0.000000 0.000000
2 C 1.178221 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 33.7 date: Sat Nov 20 23:04:38 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.88005E-06
Largest S eigenvalue : 9.88005E-06
Time after variat. SCF: 34.7
Time prior to 1st pass: 34.7
Total DFT energy = -75.910443954163
One electron energy = -131.309954539379
Coulomb energy = 50.672673095692
Exchange-Corr. energy = -10.550290476164
Nuclear repulsion energy = 15.277127965688
Numeric. integr. density = 12.000000380910
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.178221 0.010000 0.000000 -0.000147 0.000002 0.000000
2 C 1.178221 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 37.3 date: Sat Nov 20 23:04:42 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.88005E-06
Largest S eigenvalue : 9.88005E-06
Time after variat. SCF: 38.3
Time prior to 1st pass: 38.4
Total DFT energy = -75.910443954163
One electron energy = -131.309954539379
Coulomb energy = 50.672673095692
Exchange-Corr. energy = -10.550290476164
Nuclear repulsion energy = 15.277127965688
Numeric. integr. density = 12.000000380910
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.178221 -0.010000 0.000000 -0.000147 -0.000002 0.000000
2 C 1.178221 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 41.0 date: Sat Nov 20 23:04:45 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.88005E-06
Largest S eigenvalue : 9.88005E-06
Time after variat. SCF: 42.0
Time prior to 1st pass: 42.0
Total DFT energy = -75.910443954164
One electron energy = -131.309954539380
Coulomb energy = 50.672673095692
Exchange-Corr. energy = -10.550290476164
Nuclear repulsion energy = 15.277127965688
Numeric. integr. density = 12.000000380910
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.178221 0.000000 0.010000 -0.000147 -0.000000 0.000002
2 C 1.178221 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 44.6 date: Sat Nov 20 23:04:49 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.88005E-06
Largest S eigenvalue : 9.88005E-06
Time after variat. SCF: 45.6
Time prior to 1st pass: 45.6
Total DFT energy = -75.910443954164
One electron energy = -131.309954539379
Coulomb energy = 50.672673095692
Exchange-Corr. energy = -10.550290476164
Nuclear repulsion energy = 15.277127965688
Numeric. integr. density = 12.000000380910
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.178221 0.000000 -0.010000 -0.000147 -0.000000 -0.000002
2 C 1.178221 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 48.4 date: Sat Nov 20 23:04:53 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Caching 1-el integrals
!! nbf/nmo/basis-name mismatch
nbf= 86 nbf_file= 86
nmo= 86 nmo_file= 85
basis="ao basis" basis_file="ao basis"
Either an incorrect movecs file was
specified, or linear dependence has changed,
or the basis name was changed.
Load of old vectors failed. Forcing atomic density guess
Time after variat. SCF: 49.5
Time prior to 1st pass: 49.5
Total DFT energy = -75.910406439271
One electron energy = -131.182286100654
Coulomb energy = 50.605046238401
Exchange-Corr. energy = -10.545874166917
Nuclear repulsion energy = 15.212707589899
Numeric. integr. density = 12.000000366577
Total iterative time = 2.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.178221 0.000000 0.000000 -0.008007 0.000000 -0.000000
2 C 1.188221 0.000000 0.000000 0.008007 -0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 53.2 date: Sat Nov 20 23:04:58 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.60396E-06
Largest S eigenvalue : 9.60396E-06
Time after variat. SCF: 54.3
Time prior to 1st pass: 54.3
Total DFT energy = -75.910404748092
One electron energy = -131.439324390290
Coulomb energy = 50.741361751462
Exchange-Corr. energy = -10.554815835403
Nuclear repulsion energy = 15.342373726138
Numeric. integr. density = 12.000000396589
Total iterative time = 1.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.178221 0.000000 0.000000 0.008022 0.000000 0.000000
2 C 1.168221 0.000000 0.000000 -0.008022 -0.000000 -0.000000
atom: 2 xyz: 2(+) wall time: 57.4 date: Sat Nov 20 23:05:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.88005E-06
Largest S eigenvalue : 9.88005E-06
Time after variat. SCF: 58.5
Time prior to 1st pass: 58.5
Total DFT energy = -75.910443954163
One electron energy = -131.309954539379
Coulomb energy = 50.672673095692
Exchange-Corr. energy = -10.550290476164
Nuclear repulsion energy = 15.277127965688
Numeric. integr. density = 12.000000380910
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.178221 0.000000 0.000000 -0.000147 -0.000002 0.000000
2 C 1.178221 0.010000 0.000000 0.000147 0.000002 -0.000000
atom: 2 xyz: 2(-) wall time: 61.1 date: Sat Nov 20 23:05:06 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.88005E-06
Largest S eigenvalue : 9.88005E-06
Time after variat. SCF: 62.3
Time prior to 1st pass: 62.3
Total DFT energy = -75.910443954163
One electron energy = -131.309954539379
Coulomb energy = 50.672673095692
Exchange-Corr. energy = -10.550290476164
Nuclear repulsion energy = 15.277127965688
Numeric. integr. density = 12.000000380910
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.178221 0.000000 0.000000 -0.000147 0.000002 0.000000
2 C 1.178221 -0.010000 0.000000 0.000147 -0.000002 -0.000000
atom: 2 xyz: 3(+) wall time: 64.9 date: Sat Nov 20 23:05:09 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.88005E-06
Largest S eigenvalue : 9.88005E-06
Time after variat. SCF: 65.9
Time prior to 1st pass: 66.0
Total DFT energy = -75.910443954163
One electron energy = -131.309954539379
Coulomb energy = 50.672673095692
Exchange-Corr. energy = -10.550290476164
Nuclear repulsion energy = 15.277127965688
Numeric. integr. density = 12.000000380910
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.178221 0.000000 0.000000 -0.000147 -0.000000 -0.000002
2 C 1.178221 0.000000 0.010000 0.000147 0.000000 0.000002
atom: 2 xyz: 3(-) wall time: 68.5 date: Sat Nov 20 23:05:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.88005E-06
Largest S eigenvalue : 9.88005E-06
Time after variat. SCF: 69.6
Time prior to 1st pass: 69.6
Total DFT energy = -75.910443954164
One electron energy = -131.309954539379
Coulomb energy = 50.672673095692
Exchange-Corr. energy = -10.550290476164
Nuclear repulsion energy = 15.277127965688
Numeric. integr. density = 12.000000380910
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.178221 0.000000 0.000000 -0.000147 -0.000000 0.000002
2 C 1.178221 0.000000 -0.010000 0.000147 0.000000 -0.000002
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.8014 0.0000 0.0000 -0.8014 -0.0000 -0.0000
2 0.0000 0.0002 -0.0000 -0.0000 -0.0002 0.0000
3 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0002
4 -0.8014 -0.0000 -0.0000 0.8014 0.0000 0.0000
5 -0.0000 -0.0002 0.0000 0.0000 0.0002 -0.0000
6 -0.0000 0.0000 -0.0002 0.0000 -0.0000 0.0002
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.0557 [ 0.2675]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = -0.0556 [ -0.2672]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 0.0006 [ 0.0031]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = -0.0006 [ -0.0031]
d_dipole_y/ = 0.0000 [ 0.0000]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0006 [ 0.0031]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = -0.0006 [ -0.0031]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-134758-perm/dft-b3lyp-134758.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-134758-perm/dft-b3lyp-134758.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-134758-perm/dft-b3lyp-134758.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 -1.1782213D+00 0.0000000D+00 0.0000000D+00 1.2000000D+01
C 2 1.1782213D+00 0.0000000D+00 0.0000000D+00 1.2000000D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 6.67842D+01
2 1.34014D-06 1.69039D-02
3 1.34020D-06 -3.17115D-13 1.69039D-02
4 -6.67842D+01 -4.58982D-11 -4.69287D-11 6.67842D+01
5 -2.68019D-06 -1.69039D-02 1.32044D-12 1.34007D-06 1.69039D-02
6 -2.68022D-06 1.09182D-12 -1.69039D-02 1.34015D-06 -1.20613D-12 1.69039D-02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.00 -0.00 0.03 29.89 29.89 1878.69
1 0.00024 -0.00000 0.20412 0.00001 0.00001 -0.20412
2 -0.00000 -0.20412 -0.00001 -0.01179 0.20378 -0.00000
3 -0.20412 0.00000 0.00023 0.20378 0.01179 -0.00000
4 0.00024 0.00000 0.20412 0.00001 0.00001 0.20412
5 0.00000 -0.20412 0.00001 0.01179 -0.20378 0.00000
6 -0.20412 0.00000 0.00025 -0.20378 -0.01179 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.005 || -0.000 0.000 0.000
2 -0.005 || -0.000 0.000 -0.000
3 0.032 || 0.000 -0.000 -0.000
4 29.889 || -0.000 0.000 -0.001
5 29.889 || -0.000 -0.001 -0.000
6 1878.694 || -0.109 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.005 || 0.000000 0.000 0.000 0.000
2 -0.005 || 0.000000 0.000 0.000 0.000
3 0.032 || 0.000000 0.000 0.000 0.000
4 29.889 || 0.000000 0.000 0.000 0.008
5 29.889 || 0.000000 0.000 0.000 0.008
6 1878.694 || 0.000516 0.012 0.503 59.984
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:5.6185D-48
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 6.67842D+01
2 -1.37863D-22 0.00000D+00
3 -1.37863D-22 0.00000D+00 0.00000D+00
4 -6.67842D+01 1.29053D-22 1.07420D-22 6.67842D+01
5 2.75727D-22 0.00000D+00 0.00000D+00 -4.13590D-22 0.00000D+00
6 2.75727D-22 0.00000D+00 0.00000D+00 -4.13590D-22 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 33.316931659861 0.000000000000
0.000000000000 0.000000000000 33.316931659861
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 1.806894 cm-1 ( 2.599660 K)
C= 1.806894 cm-1 ( 2.599660 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 2.684 kcal/mol ( 0.004278 au)
Thermal correction to Energy = 4.166 kcal/mol ( 0.006638 au)
Thermal correction to Enthalpy = 4.758 kcal/mol ( 0.007582 au)
Total Entropy = 46.856 cal/mol-K
- Translational = 35.448 cal/mol-K (mol. weight = 24.0000)
- Rotational = 11.406 cal/mol-K (symmetry # = 1)
- Vibrational = 0.002 cal/mol-K
Cv (constant volume heat capacity) = 4.985 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.019 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 1878.69
1 0.00000 0.00000 0.20412 0.00000 0.00000 -0.20412
2 0.28868 0.00000 0.00000 0.00000 0.00000 0.00000
3 0.00000 0.28868 0.00000 0.00000 0.00000 0.00000
4 0.00000 0.00000 0.20412 0.00000 0.00000 0.20412
5 0.00000 0.00000 0.00000 0.28868 0.00000 0.00000
6 0.00000 0.00000 0.00000 0.00000 0.28868 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || 0.000 0.001 0.000
2 0.000 || 0.000 -0.000 0.001
3 0.000 || 0.000 0.000 0.000
4 0.000 || 0.000 -0.001 0.000
5 0.000 || -0.000 0.000 -0.001
6 1878.694 || -0.109 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.000000 0.000 0.000 0.004
2 0.000 || 0.000000 0.000 0.000 0.004
3 0.000 || 0.000000 0.000 0.000 0.000
4 0.000 || 0.000000 0.000 0.000 0.004
5 0.000 || 0.000000 0.000 0.000 0.004
6 1878.694 || 0.000516 0.012 0.503 59.984
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 42.0s wall: 52.7s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C Def2-TZVPD 13 43 6s3p3d1f
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
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.17822132 0.00000000 0.00000000 1.635
2 1.17822132 0.00000000 0.00000000 1.635
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 92, 0 ) 0
2 ( 92, 0 ) 0
number of -cosmo- surface points = 184
molecular surface = 48.290 angstrom**2
molecular volume = 26.318 angstrom**3
G(cav/disp) = 1.101 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 12
Alpha electrons : 6
Beta electrons : 6
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: 86
number of shells: 26
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.87946E-06
Largest S eigenvalue : 9.87946E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
9.88D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2 charge=0 mult=1
Time after variat. SCF: 74.3
Time prior to 1st pass: 74.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255586
Stack Space remaining (MW): 62.26 62258652
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -75.9104439612 -9.12D+01 2.58D-07 5.54D-10 74.7
d= 0,ls=0.0,diis 2 -75.9104439611 8.69D-11 2.68D-07 1.24D-09 75.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254938
Stack Space remaining (MW): 62.26 62258652
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -75.9133687099 -2.92D-03 7.15D-04 1.39D-03 75.9
d= 0,ls=0.0,diis 2 -75.9137409927 -3.72D-04 1.30D-04 1.50D-04 76.4
d= 0,ls=0.0,diis 3 -75.9137570013 -1.60D-05 5.73D-05 3.79D-05 77.0
d= 0,ls=0.0,diis 4 -75.9137618685 -4.87D-06 1.42D-05 1.45D-06 77.6
d= 0,ls=0.0,diis 5 -75.9137615945 2.74D-07 9.44D-06 3.45D-06 78.1
Total DFT energy = -75.913761594487
One electron energy = -131.419800623294
Coulomb energy = 50.697616818973
Exchange-Corr. energy = -10.552288659921
Nuclear repulsion energy = 15.277265526908
COSMO energy = 0.083445342847
Numeric. integr. density = 12.000000370107
Total iterative time = 3.8s
COSMO solvation results
-----------------------
gas phase energy = -75.910443961143
sol phase energy = -75.913761594487
(electrostatic) solvation energy = 0.003317633345 ( 2.08 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.029468D+01
MO Center= 1.1D-02, -3.5D-18, -7.0D-19, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.429442 2 C s 2 0.421625 1 C s
44 0.333625 2 C s 1 0.327551 1 C s
46 0.064233 2 C s 47 -0.064333 2 C s
3 0.063060 1 C s 4 -0.063192 1 C s
Vector 2 Occ=2.000000D+00 E=-1.029303D+01
MO Center= -1.1D-02, -3.2D-18, 6.2D-19, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.429613 1 C s 45 -0.421798 2 C s
1 0.333785 1 C s 44 -0.327714 2 C s
3 0.064485 1 C s 46 -0.063316 2 C s
4 -0.062722 1 C s 47 0.061550 2 C s
Vector 3 Occ=2.000000D+00 E=-8.015713D-01
MO Center= 9.4D-06, -1.3D-15, 2.5D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.346309 1 C s 46 0.346321 2 C s
2 -0.170860 1 C s 45 -0.170864 2 C s
7 0.164469 1 C px 50 -0.164469 2 C px
4 0.118946 1 C s 47 0.118951 2 C s
1 -0.082342 1 C s 44 -0.082344 2 C s
Vector 4 Occ=2.000000D+00 E=-4.124735D-01
MO Center= 5.9D-05, -2.3D-15, -2.3D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.313277 1 C s 46 -0.313279 2 C s
4 0.262817 1 C s 47 -0.262834 2 C s
7 -0.160395 1 C px 50 -0.160425 2 C px
2 -0.153945 1 C s 45 0.153946 2 C s
10 -0.121274 1 C px 53 -0.121293 2 C px
Vector 5 Occ=2.000000D+00 E=-3.404162D-01
MO Center= 2.0D-05, 4.1D-15, 2.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.325545 1 C py 51 0.325560 2 C py
11 0.259552 1 C py 54 0.259563 2 C py
14 0.123696 1 C py 57 0.123700 2 C py
23 0.031887 1 C dxy 66 -0.031885 2 C dxy
17 0.027593 1 C dxy 60 -0.027591 2 C dxy
Vector 6 Occ=2.000000D+00 E=-3.404162D-01
MO Center= 2.0D-05, -2.4D-16, -2.9D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325545 1 C pz 52 0.325560 2 C pz
12 0.259552 1 C pz 55 0.259563 2 C pz
15 0.123696 1 C pz 58 0.123700 2 C pz
24 0.031887 1 C dxz 67 -0.031885 2 C dxz
18 0.027593 1 C dxz 61 -0.027591 2 C dxz
Vector 7 Occ=0.000000D+00 E=-2.662710D-01
MO Center= -6.8D-05, -2.7D-15, 2.2D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.348993 1 C px 50 -0.348989 2 C px
10 0.244264 1 C px 53 -0.244262 2 C px
4 -0.239516 1 C s 47 -0.239495 2 C s
5 -0.164719 1 C s 48 -0.164714 2 C s
13 0.123356 1 C px 56 -0.123345 2 C px
Vector 8 Occ=0.000000D+00 E=-9.210152D-03
MO Center= -2.4D-05, 3.9D-15, 4.1D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.326711 1 C dxz 73 0.326710 2 C dxz
12 -0.305635 1 C pz 55 0.305637 2 C pz
9 -0.285340 1 C pz 52 0.285339 2 C pz
29 0.182565 1 C dxy 72 0.182565 2 C dxy
11 -0.170788 1 C py 54 0.170789 2 C py
Vector 9 Occ=0.000000D+00 E=-9.210152D-03
MO Center= -2.4D-05, 1.5D-15, -1.7D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.326711 1 C dxy 72 0.326710 2 C dxy
11 -0.305635 1 C py 54 0.305637 2 C py
8 -0.285340 1 C py 51 0.285339 2 C py
30 -0.182565 1 C dxz 73 -0.182565 2 C dxz
12 0.170788 1 C pz 55 -0.170789 2 C pz
Vector 10 Occ=0.000000D+00 E= 2.244048D-02
MO Center= 4.3D-05, 1.5D-15, 1.7D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.094267 1 C s 49 3.094425 2 C s
28 -0.874449 1 C dxx 71 -0.874470 2 C dxx
31 -0.729956 1 C dyy 33 -0.729956 1 C dzz
74 -0.729981 2 C dyy 76 -0.729981 2 C dzz
5 -0.562533 1 C s 48 -0.562532 2 C s
Vector 11 Occ=0.000000D+00 E= 4.824090D-02
MO Center= -4.4D-05, 4.6D-15, -4.9D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.744564 1 C s 49 -7.744464 2 C s
31 -1.332552 1 C dyy 33 -1.332552 1 C dzz
74 1.332526 2 C dyy 76 1.332526 2 C dzz
28 -1.091018 1 C dxx 71 1.090988 2 C dxx
13 0.843990 1 C px 56 0.843990 2 C px
Vector 12 Occ=0.000000D+00 E= 1.464943D-01
MO Center= 9.5D-07, -4.6D-15, -7.5D-15, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.390835 1 C s 49 1.390848 2 C s
5 -1.247679 1 C s 48 -1.247679 2 C s
13 1.216929 1 C px 56 -1.216931 2 C px
28 1.053688 1 C dxx 71 1.053685 2 C dxx
31 -0.707786 1 C dyy 33 -0.707786 1 C dzz
Vector 13 Occ=0.000000D+00 E= 1.679029D-01
MO Center= 8.4D-05, 8.6D-15, 3.9D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.827592 1 C py 57 0.827411 2 C py
29 -0.618167 1 C dxy 72 0.618349 2 C dxy
11 -0.604419 1 C py 54 -0.604411 2 C py
8 -0.135940 1 C py 51 -0.135949 2 C py
40 0.109355 1 C fyyy 42 0.109353 1 C fyzz
Vector 14 Occ=0.000000D+00 E= 1.679029D-01
MO Center= 8.4D-05, -4.9D-14, 1.3D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.827592 1 C pz 58 0.827411 2 C pz
30 -0.618167 1 C dxz 73 0.618349 2 C dxz
12 -0.604419 1 C pz 55 -0.604411 2 C pz
9 -0.135940 1 C pz 52 -0.135949 2 C pz
41 0.109353 1 C fyyz 43 0.109355 1 C fzzz
Vector 15 Occ=0.000000D+00 E= 1.745356D-01
MO Center= 1.6D-06, -5.2D-15, -1.3D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.460150 1 C dyy 33 -0.460150 1 C dzz
74 0.460151 2 C dyy 76 -0.460151 2 C dzz
Vector 16 Occ=0.000000D+00 E= 1.746669D-01
MO Center= 2.2D-06, 4.6D-14, -4.1D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.920306 1 C dyz 75 0.920309 2 C dyz
20 0.041158 1 C dyz 63 0.041159 2 C dyz
Vector 17 Occ=0.000000D+00 E= 2.053586D-01
MO Center= -9.1D-05, 3.5D-15, 1.7D-14, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.386111 1 C pz 58 -4.386154 2 C pz
30 3.898361 1 C dxz 73 3.898303 2 C dxz
14 -0.364697 1 C py 57 0.364700 2 C py
29 -0.324141 1 C dxy 72 -0.324136 2 C dxy
9 0.229101 1 C pz 52 -0.229095 2 C pz
Vector 18 Occ=0.000000D+00 E= 2.053586D-01
MO Center= -9.1D-05, -1.1D-14, -1.7D-15, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.386111 1 C py 57 -4.386154 2 C py
29 3.898361 1 C dxy 72 3.898303 2 C dxy
15 0.364697 1 C pz 58 -0.364700 2 C pz
30 0.324141 1 C dxz 73 0.324136 2 C dxz
8 0.229101 1 C py 51 -0.229095 2 C py
Vector 19 Occ=0.000000D+00 E= 2.152753D-01
MO Center= 7.9D-05, -4.5D-15, 2.1D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.470049 1 C s 49 5.470709 2 C s
28 -3.297333 1 C dxx 71 -3.297483 2 C dxx
31 -1.953863 1 C dyy 33 -1.953863 1 C dzz
74 -1.954045 2 C dyy 76 -1.954045 2 C dzz
13 -1.292873 1 C px 56 1.292793 2 C px
Vector 20 Occ=0.000000D+00 E= 2.408313D-01
MO Center= -8.1D-05, 1.1D-14, -1.8D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.402993 1 C s 49 -12.402697 2 C s
31 -3.432507 1 C dyy 33 -3.432507 1 C dzz
74 3.432397 2 C dyy 76 3.432397 2 C dzz
28 -3.102170 1 C dxx 71 3.101977 2 C dxx
13 1.480129 1 C px 56 1.480215 2 C px
Vector 21 Occ=0.000000D+00 E= 2.685509D-01
MO Center= 5.6D-06, 1.7D-15, -3.1D-15, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.059379 1 C dyy 33 1.059379 1 C dzz
74 -1.059356 2 C dyy 76 -1.059356 2 C dzz
4 0.982658 1 C s 47 -0.982664 2 C s
13 0.589040 1 C px 56 0.589024 2 C px
28 -0.552886 1 C dxx 71 0.552923 2 C dxx
Vector 22 Occ=0.000000D+00 E= 2.927077D-01
MO Center= -2.2D-06, -7.3D-15, -3.6D-16, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.328359 1 C dyy 33 -1.328359 1 C dzz
74 -1.328357 2 C dyy 76 1.328357 2 C dzz
25 -0.050151 1 C dyy 27 0.050151 1 C dzz
68 0.050149 2 C dyy 70 -0.050149 2 C dzz
Vector 23 Occ=0.000000D+00 E= 2.927179D-01
MO Center= -2.7D-06, -4.7D-15, 1.2D-15, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.656773 1 C dyz 75 -2.656769 2 C dyz
26 -0.100387 1 C dyz 69 0.100384 2 C dyz
20 0.034425 1 C dyz 63 -0.034425 2 C dyz
38 -0.031864 1 C fxyz 81 -0.031865 2 C fxyz
Vector 24 Occ=0.000000D+00 E= 3.005776D-01
MO Center= 1.9D-05, 3.1D-15, 3.7D-16, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.834017 1 C dxy 72 -1.834106 2 C dxy
11 -0.426241 1 C py 54 -0.426242 2 C py
30 -0.095155 1 C dxz 73 0.095159 2 C dxz
40 0.078749 1 C fyyy 42 0.078741 1 C fyzz
83 0.078750 2 C fyyy 85 0.078742 2 C fyzz
Vector 25 Occ=0.000000D+00 E= 3.005776D-01
MO Center= 1.9D-05, 1.7D-15, 7.6D-15, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.834017 1 C dxz 73 -1.834106 2 C dxz
12 -0.426241 1 C pz 55 -0.426242 2 C pz
29 0.095155 1 C dxy 72 -0.095159 2 C dxy
41 0.078741 1 C fyyz 43 0.078749 1 C fzzz
84 0.078742 2 C fyyz 86 0.078750 2 C fzzz
Vector 26 Occ=0.000000D+00 E= 4.470194D-01
MO Center= -4.8D-08, 1.6D-17, -2.0D-15, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 5.293705 1 C px 56 -5.293704 2 C px
28 2.874779 1 C dxx 71 2.874799 2 C dxx
5 -2.288900 1 C s 48 -2.288903 2 C s
6 0.975716 1 C s 49 0.975661 2 C s
10 -0.916472 1 C px 53 0.916468 2 C px
Vector 27 Occ=0.000000D+00 E= 5.068171D-01
MO Center= -5.0D-06, -5.5D-15, 2.8D-14, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.783658 1 C pz 58 -9.783650 2 C pz
30 5.938835 1 C dxz 73 5.938826 2 C dxz
14 -2.610979 1 C py 57 2.610977 2 C py
29 -1.584906 1 C dxy 72 -1.584903 2 C dxy
12 -1.362293 1 C pz 55 1.362274 2 C pz
Vector 28 Occ=0.000000D+00 E= 5.068171D-01
MO Center= -5.0D-06, 2.5D-16, -1.7D-15, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.783658 1 C py 57 -9.783650 2 C py
29 5.938835 1 C dxy 72 5.938826 2 C dxy
15 2.610979 1 C pz 58 -2.610977 2 C pz
30 1.584906 1 C dxz 73 1.584903 2 C dxz
11 -1.362293 1 C py 54 1.362274 2 C py
Vector 29 Occ=0.000000D+00 E= 5.958821D-01
MO Center= -3.4D-04, -9.5D-16, -2.1D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.581673 1 C s 49 -4.576508 2 C s
28 -2.090899 1 C dxx 71 2.086455 2 C dxx
3 -1.534442 1 C s 46 1.532386 2 C s
4 1.358144 1 C s 47 -1.358783 2 C s
31 -1.251410 1 C dyy 33 -1.251410 1 C dzz
Vector 30 Occ=0.000000D+00 E= 5.969119D-01
MO Center= 4.3D-04, 8.5D-16, 4.2D-16, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.192732 1 C s 48 7.192798 2 C s
6 5.405559 1 C s 49 5.410720 2 C s
28 -4.652738 1 C dxx 71 -4.655060 2 C dxx
31 -2.996219 1 C dyy 33 -2.996219 1 C dzz
74 -2.997754 2 C dyy 76 -2.997754 2 C dzz
Vector 31 Occ=0.000000D+00 E= 6.440114D-01
MO Center= -8.6D-05, 7.1D-15, -1.7D-14, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.255469 1 C s 49 -11.255108 2 C s
31 -4.959339 1 C dyy 33 -4.959339 1 C dzz
74 4.959134 2 C dyy 76 4.959134 2 C dzz
28 -4.856766 1 C dxx 71 4.856430 2 C dxx
4 -3.144990 1 C s 47 3.144930 2 C s
Vector 32 Occ=0.000000D+00 E= 7.427084D-01
MO Center= 1.6D-05, -7.8D-16, -1.0D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.613754 1 C dyy 27 -0.613754 1 C dzz
68 0.613772 2 C dyy 70 -0.613772 2 C dzz
31 -0.309606 1 C dyy 33 0.309606 1 C dzz
74 -0.309622 2 C dyy 76 0.309622 2 C dzz
Vector 33 Occ=0.000000D+00 E= 7.427581D-01
MO Center= 1.6D-05, 1.2D-15, 6.4D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.227499 1 C dyz 69 1.227535 2 C dyz
32 -0.619203 1 C dyz 75 -0.619236 2 C dyz
Vector 34 Occ=0.000000D+00 E= 8.447974D-01
MO Center= 1.7D-05, 1.2D-15, -2.0D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.120597 1 C dxy 66 -1.120645 2 C dxy
29 -0.754407 1 C dxy 72 0.754387 2 C dxy
11 -0.681584 1 C py 54 -0.681578 2 C py
24 -0.530729 1 C dxz 67 0.530752 2 C dxz
30 0.357297 1 C dxz 73 -0.357288 2 C dxz
Vector 35 Occ=0.000000D+00 E= 8.447974D-01
MO Center= 1.7D-05, -1.7D-15, -2.0D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.120597 1 C dxz 67 -1.120645 2 C dxz
30 -0.754407 1 C dxz 73 0.754387 2 C dxz
12 -0.681584 1 C pz 55 -0.681578 2 C pz
23 0.530729 1 C dxy 66 -0.530752 2 C dxy
29 -0.357297 1 C dxy 72 0.357288 2 C dxy
Vector 36 Occ=0.000000D+00 E= 1.001532D+00
MO Center= -1.4D-05, -2.0D-15, -1.1D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.907252 1 C dyy 27 -0.907252 1 C dzz
68 -0.907238 2 C dyy 70 0.907238 2 C dzz
31 -0.645606 1 C dyy 33 0.645606 1 C dzz
74 0.645600 2 C dyy 76 -0.645600 2 C dzz
Vector 37 Occ=0.000000D+00 E= 1.001606D+00
MO Center= -1.4D-05, -2.9D-15, 1.1D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.814459 1 C dyz 69 -1.814431 2 C dyz
32 -1.291093 1 C dyz 75 1.291081 2 C dyz
Vector 38 Occ=0.000000D+00 E= 1.003749D+00
MO Center= 7.7D-06, -5.3D-16, 1.8D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.508847 1 C px 56 -3.508872 2 C px
4 -1.344914 1 C s 47 -1.344720 2 C s
6 1.314386 1 C s 49 1.314328 2 C s
10 -1.155002 1 C px 53 1.154904 2 C px
25 -0.953913 1 C dyy 27 -0.953913 1 C dzz
Vector 39 Occ=0.000000D+00 E= 1.088691D+00
MO Center= 5.7D-05, 6.2D-16, -1.7D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.810116 1 C py 54 1.810186 2 C py
8 -0.747163 1 C py 51 -0.747239 2 C py
35 -0.628036 1 C fxxy 78 -0.628131 2 C fxxy
40 -0.578101 1 C fyyy 42 -0.578119 1 C fyzz
83 -0.578143 2 C fyyy 85 -0.578161 2 C fyzz
Vector 40 Occ=0.000000D+00 E= 1.088691D+00
MO Center= 5.7D-05, -1.4D-16, 1.0D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.810116 1 C pz 55 1.810186 2 C pz
9 -0.747163 1 C pz 52 -0.747239 2 C pz
36 -0.628036 1 C fxxz 79 -0.628131 2 C fxxz
41 -0.578119 1 C fyyz 43 -0.578101 1 C fzzz
84 -0.578161 2 C fyyz 86 -0.578143 2 C fzzz
Vector 41 Occ=0.000000D+00 E= 1.108163D+00
MO Center= -6.8D-05, 8.0D-16, 1.3D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.416770 1 C pz 58 -2.416700 2 C pz
24 2.371236 1 C dxz 67 2.371259 2 C dxz
14 1.666309 1 C py 57 -1.666260 2 C py
23 1.634914 1 C dxy 66 1.634929 2 C dxy
30 0.989111 1 C dxz 73 0.989061 2 C dxz
Vector 42 Occ=0.000000D+00 E= 1.108163D+00
MO Center= -6.8D-05, 1.1D-14, -6.6D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.416770 1 C py 57 -2.416700 2 C py
23 2.371236 1 C dxy 66 2.371259 2 C dxy
15 -1.666309 1 C pz 58 1.666260 2 C pz
24 -1.634914 1 C dxz 67 -1.634929 2 C dxz
29 0.989111 1 C dxy 72 0.989061 2 C dxy
Vector 43 Occ=0.000000D+00 E= 1.247588D+00
MO Center= -1.1D-05, 4.7D-17, 3.6D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 17.850642 1 C s 47 -17.850623 2 C s
10 7.614971 1 C px 53 7.614973 2 C px
25 -2.921418 1 C dyy 27 -2.921418 1 C dzz
68 2.921371 2 C dyy 70 2.921371 2 C dzz
3 -2.457731 1 C s 46 2.457683 2 C s
Vector 44 Occ=0.000000D+00 E= 1.416248D+00
MO Center= 9.3D-05, -2.1D-16, -7.7D-16, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.629843 1 C s 47 7.629454 2 C s
5 7.322351 1 C s 48 7.322483 2 C s
3 -5.184978 1 C s 46 -5.185434 2 C s
22 -5.032798 1 C dxx 65 -5.033425 2 C dxx
25 -4.388934 1 C dyy 27 -4.388934 1 C dzz
Vector 45 Occ=0.000000D+00 E= 1.466663D+00
MO Center= -7.4D-05, 2.6D-14, 4.3D-14, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.757869 1 C s 49 -8.757575 2 C s
22 -6.827769 1 C dxx 65 6.827198 2 C dxx
10 -6.216257 1 C px 53 -6.216150 2 C px
4 -4.990067 1 C s 28 -4.981355 1 C dxx
47 4.991054 2 C s 71 4.981193 2 C dxx
Vector 46 Occ=0.000000D+00 E= 1.498379D+00
MO Center= -7.1D-06, -2.9D-14, 4.3D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.141588 1 C py 57 -6.141580 2 C py
11 -4.601420 1 C py 54 4.601387 2 C py
29 3.458257 1 C dxy 72 3.458249 2 C dxy
23 -2.749403 1 C dxy 66 -2.749394 2 C dxy
8 0.832129 1 C py 51 -0.832118 2 C py
Vector 47 Occ=0.000000D+00 E= 1.498379D+00
MO Center= -7.1D-06, 1.4D-15, -4.7D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.141588 1 C pz 58 -6.141580 2 C pz
12 -4.601420 1 C pz 55 4.601387 2 C pz
30 3.458257 1 C dxz 73 3.458249 2 C dxz
24 -2.749403 1 C dxz 67 -2.749394 2 C dxz
9 0.832129 1 C pz 52 -0.832118 2 C pz
Vector 48 Occ=0.000000D+00 E= 1.562972D+00
MO Center= -1.2D-05, 1.4D-16, 4.1D-17, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.777440 1 C s 48 4.777366 2 C s
4 -4.197730 1 C s 47 -4.196916 2 C s
10 3.284167 1 C px 53 -3.284848 2 C px
13 -3.181849 1 C px 56 3.181732 2 C px
28 -2.762618 1 C dxx 71 -2.762449 2 C dxx
Vector 49 Occ=0.000000D+00 E= 1.861271D+00
MO Center= -9.1D-06, -3.6D-15, 4.9D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 41.963675 1 C s 47 -41.963708 2 C s
10 28.746662 1 C px 53 28.746597 2 C px
22 8.596387 1 C dxx 65 -8.596376 2 C dxx
25 -3.687709 1 C dyy 27 -3.687709 1 C dzz
68 3.687692 2 C dyy 70 3.687692 2 C dzz
Vector 50 Occ=0.000000D+00 E= 2.453606D+00
MO Center= 4.4D-06, -3.2D-16, 2.4D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.299067 1 C fxyz 81 -2.299101 2 C fxyz
26 -0.419401 1 C dyz 69 -0.419392 2 C dyz
20 0.290088 1 C dyz 63 0.290090 2 C dyz
32 0.137310 1 C dyz 75 0.137308 2 C dyz
Vector 51 Occ=0.000000D+00 E= 2.453611D+00
MO Center= 4.4D-06, 2.1D-16, 5.8D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.149529 1 C fxyy 39 -1.149529 1 C fxzz
80 -1.149546 2 C fxyy 82 1.149546 2 C fxzz
25 -0.209705 1 C dyy 27 0.209705 1 C dzz
68 -0.209701 2 C dyy 70 0.209701 2 C dzz
19 0.145056 1 C dyy 21 -0.145056 1 C dzz
Vector 52 Occ=0.000000D+00 E= 2.491260D+00
MO Center= 1.7D-05, 2.3D-16, 4.2D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.552374 1 C fyzz 85 1.552422 2 C fyzz
40 -0.517484 1 C fyyy 83 -0.517500 2 C fyyy
41 0.314889 1 C fyyz 84 0.314899 2 C fyyz
43 -0.104968 1 C fzzz 86 -0.104971 2 C fzzz
Vector 53 Occ=0.000000D+00 E= 2.491260D+00
MO Center= 1.7D-05, 2.8D-16, 2.1D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.552374 1 C fyyz 84 1.552422 2 C fyyz
43 -0.517484 1 C fzzz 86 -0.517500 2 C fzzz
42 -0.314889 1 C fyzz 85 -0.314899 2 C fyzz
40 0.104968 1 C fyyy 83 0.104971 2 C fyyy
Vector 54 Occ=0.000000D+00 E= 2.571714D+00
MO Center= 5.0D-06, 3.7D-17, -2.0D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.012161 1 C dxy 60 -1.012180 2 C dxy
35 0.860912 1 C fxxy 78 0.860902 2 C fxxy
23 -0.798013 1 C dxy 66 0.798042 2 C dxy
29 0.451613 1 C dxy 72 -0.451619 2 C dxy
18 0.215045 1 C dxz 61 -0.215049 2 C dxz
Vector 55 Occ=0.000000D+00 E= 2.571714D+00
MO Center= 5.0D-06, -2.6D-16, 4.1D-19, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.012161 1 C dxz 61 -1.012180 2 C dxz
36 0.860912 1 C fxxz 79 0.860902 2 C fxxz
24 -0.798013 1 C dxz 67 0.798042 2 C dxz
30 0.451613 1 C dxz 73 -0.451619 2 C dxz
17 -0.215045 1 C dxy 60 0.215049 2 C dxy
Vector 56 Occ=0.000000D+00 E= 2.776879D+00
MO Center= 4.2D-05, 1.5D-16, 8.2D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.908818 1 C s 47 5.909980 2 C s
3 -3.830352 1 C s 46 -3.830869 2 C s
25 -2.592034 1 C dyy 27 -2.592034 1 C dzz
68 -2.592346 2 C dyy 70 -2.592346 2 C dzz
22 -1.463384 1 C dxx 65 -1.463583 2 C dxx
Vector 57 Occ=0.000000D+00 E= 2.870435D+00
MO Center= -1.7D-05, -1.5D-15, -2.5D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.761942 1 C fyyz 84 -1.761899 2 C fyyz
43 -0.587360 1 C fzzz 86 0.587346 2 C fzzz
42 0.307867 1 C fyzz 85 -0.307859 2 C fyzz
40 -0.102630 1 C fyyy 83 0.102628 2 C fyyy
Vector 58 Occ=0.000000D+00 E= 2.870435D+00
MO Center= -1.7D-05, -3.1D-17, 7.5D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.761942 1 C fyzz 85 -1.761899 2 C fyzz
40 -0.587360 1 C fyyy 83 0.587346 2 C fyyy
41 -0.307867 1 C fyyz 84 0.307859 2 C fyyz
43 0.102630 1 C fzzz 86 -0.102628 2 C fzzz
Vector 59 Occ=0.000000D+00 E= 2.893228D+00
MO Center= -3.7D-05, 4.6D-15, -1.6D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.580510 1 C s 47 -20.580073 2 C s
3 -9.588166 1 C s 46 9.587906 2 C s
25 -5.684646 1 C dyy 27 -5.684646 1 C dzz
68 5.684470 2 C dyy 70 5.684470 2 C dzz
22 -4.069675 1 C dxx 65 4.069555 2 C dxx
Vector 60 Occ=0.000000D+00 E= 2.920507D+00
MO Center= 4.8D-05, -1.3D-15, 1.2D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.569814 1 C dxy 66 2.569831 2 C dxy
35 2.498590 1 C fxxy 78 -2.498720 2 C fxxy
14 1.388047 1 C py 57 -1.388075 2 C py
17 -0.802186 1 C dxy 60 -0.802214 2 C dxy
29 0.477470 1 C dxy 72 0.477474 2 C dxy
Vector 61 Occ=0.000000D+00 E= 2.920507D+00
MO Center= 4.8D-05, -6.8D-16, 1.5D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.569814 1 C dxz 67 2.569831 2 C dxz
36 2.498590 1 C fxxz 79 -2.498720 2 C fxxz
15 1.388047 1 C pz 58 -1.388075 2 C pz
18 -0.802186 1 C dxz 61 -0.802214 2 C dxz
30 0.477470 1 C dxz 73 0.477474 2 C dxz
Vector 62 Occ=0.000000D+00 E= 3.013898D+00
MO Center= -2.5D-05, 4.0D-14, -1.6D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.603699 1 C pz 55 1.603812 2 C pz
41 -1.280392 1 C fyyz 43 -1.280388 1 C fzzz
84 -1.280410 2 C fyyz 86 -1.280406 2 C fzzz
36 -1.035192 1 C fxxz 79 -1.035042 2 C fxxz
11 -0.925043 1 C py 54 -0.925109 2 C py
Vector 63 Occ=0.000000D+00 E= 3.013898D+00
MO Center= -2.5D-05, -1.2D-14, -2.9D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.603699 1 C py 54 1.603812 2 C py
40 -1.280388 1 C fyyy 42 -1.280392 1 C fyzz
83 -1.280406 2 C fyyy 85 -1.280410 2 C fyzz
35 -1.035192 1 C fxxy 78 -1.035042 2 C fxxy
12 0.925043 1 C pz 55 0.925109 2 C pz
Vector 64 Occ=0.000000D+00 E= 3.025857D+00
MO Center= 1.2D-04, -2.9D-15, -4.5D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.724691 1 C dyy 21 -0.724691 1 C dzz
62 0.724815 2 C dyy 64 -0.724815 2 C dzz
25 -0.403920 1 C dyy 27 0.403920 1 C dzz
68 -0.404037 2 C dyy 70 0.404037 2 C dzz
37 -0.292962 1 C fxyy 39 0.292962 1 C fxzz
Vector 65 Occ=0.000000D+00 E= 3.025879D+00
MO Center= 1.2D-04, -2.0D-14, 5.5D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.449386 1 C dyz 63 1.449634 2 C dyz
26 -0.807859 1 C dyz 69 -0.808093 2 C dyz
38 -0.585888 1 C fxyz 81 0.586044 2 C fxyz
32 0.238026 1 C dyz 75 0.238132 2 C dyz
Vector 66 Occ=0.000000D+00 E= 3.115313D+00
MO Center= -1.2D-04, 4.9D-16, 1.6D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.735497 1 C dyy 21 -0.735497 1 C dzz
62 -0.735375 2 C dyy 64 0.735375 2 C dzz
25 -0.676905 1 C dyy 27 0.676905 1 C dzz
68 0.676838 2 C dyy 70 -0.676838 2 C dzz
37 -0.438173 1 C fxyy 39 0.438173 1 C fxzz
Vector 67 Occ=0.000000D+00 E= 3.115357D+00
MO Center= -1.2D-04, 2.0D-15, -1.0D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.471017 1 C dyz 63 -1.470772 2 C dyz
26 -1.353821 1 C dyz 69 1.353687 2 C dyz
38 -0.876110 1 C fxyz 81 -0.876010 2 C fxyz
32 0.611444 1 C dyz 75 -0.611405 2 C dyz
Vector 68 Occ=0.000000D+00 E= 3.209573D+00
MO Center= 1.1D-04, -6.2D-15, -6.5D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.055741 1 C s 47 30.058546 2 C s
3 -16.427345 1 C s 46 -16.429095 2 C s
22 -9.586894 1 C dxx 65 -9.587913 2 C dxx
25 -8.915737 1 C dyy 27 -8.915737 1 C dzz
68 -8.916671 2 C dyy 70 -8.916671 2 C dzz
Vector 69 Occ=0.000000D+00 E= 3.299572D+00
MO Center= -8.2D-05, 3.2D-15, 1.9D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.293267 1 C s 47 -24.289735 2 C s
3 -15.066520 1 C s 46 15.064667 2 C s
22 -8.766712 1 C dxx 65 8.765565 2 C dxx
25 -8.033339 1 C dyy 27 -8.033339 1 C dzz
68 8.032346 2 C dyy 70 8.032346 2 C dzz
Vector 70 Occ=0.000000D+00 E= 3.405061D+00
MO Center= -2.1D-05, 2.2D-16, 2.7D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.803429 1 C px 53 -3.803778 2 C px
5 3.036872 1 C s 48 3.036920 2 C s
13 -2.543622 1 C px 56 2.543504 2 C px
4 -2.443616 1 C s 37 -2.435094 1 C fxyy
39 -2.435094 1 C fxzz 47 -2.444395 2 C s
Vector 71 Occ=0.000000D+00 E= 3.405925D+00
MO Center= 2.1D-05, -5.9D-15, 4.6D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.475620 1 C py 54 -4.475599 2 C py
14 -4.021662 1 C py 57 4.021652 2 C py
23 2.406958 1 C dxy 66 2.407036 2 C dxy
29 -2.176282 1 C dxy 72 -2.176303 2 C dxy
40 -1.927947 1 C fyyy 42 -1.927921 1 C fyzz
Vector 72 Occ=0.000000D+00 E= 3.405925D+00
MO Center= 2.1D-05, -1.6D-15, -2.0D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.475620 1 C pz 55 -4.475599 2 C pz
15 -4.021662 1 C pz 58 4.021652 2 C pz
24 2.406958 1 C dxz 67 2.407036 2 C dxz
30 -2.176282 1 C dxz 73 -2.176303 2 C dxz
41 -1.927921 1 C fyyz 43 -1.927947 1 C fzzz
Vector 73 Occ=0.000000D+00 E= 3.479982D+00
MO Center= -4.8D-05, -1.8D-16, -3.3D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.289967 1 C fxxz 79 1.289951 2 C fxxz
18 -0.994045 1 C dxz 61 0.993997 2 C dxz
24 0.748452 1 C dxz 67 -0.748210 2 C dxz
35 0.605247 1 C fxxy 78 0.605239 2 C fxxy
41 -0.564073 1 C fyyz 43 -0.564058 1 C fzzz
Vector 74 Occ=0.000000D+00 E= 3.479982D+00
MO Center= -4.8D-05, -2.0D-16, 2.8D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.289967 1 C fxxy 78 1.289951 2 C fxxy
17 -0.994045 1 C dxy 60 0.993997 2 C dxy
23 0.748452 1 C dxy 66 -0.748210 2 C dxy
36 -0.605247 1 C fxxz 79 -0.605239 2 C fxxz
40 -0.564058 1 C fyyy 42 -0.564073 1 C fyzz
Vector 75 Occ=0.000000D+00 E= 3.499481D+00
MO Center= -5.7D-06, 4.4D-18, 1.1D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.889164 1 C fxyy 39 -1.889164 1 C fxzz
80 1.889153 2 C fxyy 82 -1.889153 2 C fxzz
25 0.250083 1 C dyy 27 -0.250083 1 C dzz
68 -0.250084 2 C dyy 70 0.250084 2 C dzz
19 0.183036 1 C dyy 21 -0.183036 1 C dzz
Vector 76 Occ=0.000000D+00 E= 3.499489D+00
MO Center= -5.7D-06, -1.9D-16, 9.7D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.778383 1 C fxyz 81 3.778361 2 C fxyz
26 0.500283 1 C dyz 69 -0.500285 2 C dyz
20 0.365981 1 C dyz 63 -0.365981 2 C dyz
32 -0.049582 1 C dyz 75 0.049583 2 C dyz
Vector 77 Occ=0.000000D+00 E= 3.938100D+00
MO Center= -3.0D-06, -2.0D-15, 2.8D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.376497 1 C s 47 -24.376638 2 C s
10 20.821903 1 C px 53 20.821871 2 C px
22 7.247073 1 C dxx 65 -7.247040 2 C dxx
37 -3.115776 1 C fxyy 39 -3.115776 1 C fxzz
80 -3.115758 2 C fxyy 82 -3.115758 2 C fxzz
Vector 78 Occ=0.000000D+00 E= 4.413135D+00
MO Center= -7.0D-06, -8.9D-17, -1.2D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.603044 1 C s 47 8.602783 2 C s
3 -6.407626 1 C s 46 -6.407630 2 C s
25 -2.984908 1 C dyy 27 -2.984908 1 C dzz
68 -2.984890 2 C dyy 70 -2.984890 2 C dzz
10 1.832435 1 C px 53 -1.832230 2 C px
Vector 79 Occ=0.000000D+00 E= 4.594999D+00
MO Center= -2.5D-06, 6.1D-17, 1.7D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.630308 1 C fxxz 79 -3.630301 2 C fxxz
24 2.082562 1 C dxz 67 2.082565 2 C dxz
18 1.635704 1 C dxz 61 1.635700 2 C dxz
12 0.938623 1 C pz 55 -0.938623 2 C pz
35 0.477942 1 C fxxy 78 -0.477942 2 C fxxy
Vector 80 Occ=0.000000D+00 E= 4.594999D+00
MO Center= -2.5D-06, 9.5D-17, -4.0D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.630308 1 C fxxy 78 -3.630301 2 C fxxy
23 2.082562 1 C dxy 66 2.082565 2 C dxy
17 1.635704 1 C dxy 60 1.635700 2 C dxy
11 0.938623 1 C py 54 -0.938623 2 C py
36 -0.477942 1 C fxxz 79 0.477942 2 C fxxz
Vector 81 Occ=0.000000D+00 E= 5.533708D+00
MO Center= -1.8D-06, 9.6D-17, -2.2D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 22.088114 1 C s 47 -22.088136 2 C s
3 -7.602559 1 C s 46 7.602570 2 C s
25 -5.098019 1 C dyy 27 -5.098019 1 C dzz
68 5.098030 2 C dyy 70 5.098030 2 C dzz
22 -3.062577 1 C dxx 34 3.064095 1 C fxxx
Vector 82 Occ=0.000000D+00 E= 7.842280D+00
MO Center= 5.5D-05, -2.4D-17, -8.5D-18, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 18.469525 1 C s 47 18.470520 2 C s
25 -5.616402 1 C dyy 27 -5.616402 1 C dzz
68 -5.616787 2 C dyy 70 -5.616787 2 C dzz
3 -5.452121 1 C s 46 -5.452446 2 C s
22 -5.409487 1 C dxx 65 -5.409968 2 C dxx
Vector 83 Occ=0.000000D+00 E= 8.057056D+00
MO Center= -5.5D-05, 9.2D-18, -2.7D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.964359 1 C s 47 -11.962890 2 C s
22 -5.805922 1 C dxx 65 5.805492 2 C dxx
25 -4.642375 1 C dyy 27 -4.642375 1 C dzz
68 4.641928 2 C dyy 70 4.641928 2 C dzz
3 -3.791498 1 C s 46 3.791074 2 C s
Vector 84 Occ=0.000000D+00 E= 3.471640D+01
MO Center= 3.9D-04, 5.5D-19, -4.2D-19, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 3.922201 1 C s 46 -3.924472 2 C s
2 -2.707079 1 C s 45 2.708752 2 C s
16 -1.966725 1 C dxx 59 1.967845 2 C dxx
19 -1.826187 1 C dyy 21 -1.826187 1 C dzz
62 1.827318 2 C dyy 64 1.827318 2 C dzz
Vector 85 Occ=0.000000D+00 E= 3.476101D+01
MO Center= -3.9D-04, 8.0D-20, -2.7D-19, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 3.658742 1 C s 46 3.656304 2 C s
2 -2.693572 1 C s 45 -2.691890 2 C s
4 2.082498 1 C s 47 2.082248 2 C s
19 -1.819754 1 C dyy 21 -1.819754 1 C dzz
62 -1.818619 2 C dyy 64 -1.818619 2 C dzz
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 33.316931659861 0.000000000000
0.000000000000 0.000000000000 33.316931659861
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -6.000000 -6.000000 12.000000
1 1 0 0 -0.000412 -0.000206 -0.000206 0.000000
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -6.456568 -11.557517 -11.557517 16.658466
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -9.188287 -4.594143 -4.594143 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -9.188287 -4.594143 -4.594143 0.000000
Task times cpu: 4.3s wall: 5.7s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-134758.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 6 is plotted
max element 0.301929173462976
Task times cpu: 0.5s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-134758.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 7 is plotted
max element 0.345890290931582
Task times cpu: 0.5s wall: 0.8s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1973 1973 1.29e+04 1.05e+04 1006 0 0 2398
number of processes/call 6.42e+13 1.10e+13 1.11e+14 0.00e+00 0.00e+00
bytes total: 1.51e+08 2.59e+07 4.61e+07 0.00e+00 0.00e+00 1.92e+04
bytes remote: 1.10e+08 1.18e+07 3.69e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 532512 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 57
current total bytes 0 0
maximum total bytes 80152 42175896
maximum total K-bytes 81 42176
maximum total M-bytes 1 43
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 57.0s wall: 91.4s
# MYMACHINENAME: Eric Bylaska - constance.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.