Results from an EMSL Arrows Calculation
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Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=74956
bylaska@archive.emsl.pnl.gov:chemdb2/41/80/tifany-157402.out00-264432-2022-5-13-15:6:31
argument 1 = /people/bylaska/Work/SNWC/tifany-157402-perm/tifany-157402.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-157402-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-157402-perm
######################### START NWCHEM INPUT DECK - NWJOB 765222 ########################
#
# queue_nwchem_JobId: 627ec2c3da3adfb85ed7e764
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-157402.nw
#nwchem_output tifany-157402.out00
#nwchem_done tifany-157402.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-157402-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 157402 ########################
#
# NWChemJobId: 627ebfeadd46b9bc31fac376
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri May 13 13:30:10 2022
# - adding tag osmiles:[V+]:osmiles to input deck.
#
# - pubchem_synonyms = ['7440-62-2', 'V', 'Vanadium', 'Vanadium, elemental', 'Vanadium dust', 'VANADIUM ION', 'Vanadium(1+)', 'Vanadium(3+)', 'Vanadium(III)', 'Vanadium metallicum', 'Vanadium 5+', 'vanadium(5+)', 'Vanadium(1+), ion', 'Vanadium, ion(3+)',
#
# - queue_number = 157402
# - mformula = V1
# - name = [V+]
# - smiles = [V+]
# - csmiles = [V+]
# - InChI = InChI=1S/V/q+1
# - InChIKey = GNZKCLSXDUXHNG-UHFFFAOYSA-N
# - pubchem_cid = 23990
# - pubchem_smiles = [V]
# - pubchem_iupac = vanadium
# - pubchem_synonym0 = 7440-62-2
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - 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
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
# +
# V
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1"
#
#vtag= osmiles:[V+]:osmiles
echo
start dft-pbe0-157402
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
V 1.02546 -0.09215 -0.02935
end
basis "ao basis" cartesian print
V library aug-cc-pVTZ
end
dft
direct
noio
grid nodisk
mult 1
xc pbe0
smear 0.050000
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft energy ignore
unset dft:smear_sigma
unset dft:converged
set dft:cgmin .true.
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe0-157402.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
11
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe0-157402.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
12
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 157402 ########################
# queue_name: nwchem :queue_name
# label:tifany-157402.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-157402 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/OneDrive - PNNL/Projects-OneDrive/Tratnyek/ForTifany/tifany-157402:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 765222 ########################
================================================================================
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 = node363.local
program = /scratch/nwchem
date = Fri May 13 14:07:27 2022
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-157402-perm/tifany-157402.nw
prefix = dft-pbe0-157402.
data base = /people/bylaska/Work/SNWC/tifany-157402-perm/dft-pbe0-157402.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-157402-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-157402-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
--------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 V 23.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
V 50.944000
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
1
geometry
V 0.00000000 0.00000000 0.00000000
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
V (Vanadium)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.32185700E+06 0.000008
1 S 4.97435600E+05 0.000063
1 S 1.13202700E+05 0.000329
1 S 3.20633300E+04 0.001386
1 S 1.04596200E+04 0.005016
1 S 3.77550600E+03 0.016069
1 S 1.47204000E+03 0.045742
1 S 6.09933100E+02 0.112854
1 S 2.65263400E+02 0.225434
1 S 1.19860700E+02 0.314046
1 S 5.54489100E+01 0.226782
1 S 2.49837200E+01 0.073341
1 S 1.18805600E+01 0.110247
1 S 5.66031100E+00 0.113136
1 S 2.49570300E+00 0.019713
1 S 1.17786600E+00 -0.000472
1 S 5.20044000E-01 0.000186
1 S 1.15965000E-01 -0.000062
1 S 5.89380000E-02 0.000073
2 S 3.32185700E+06 -0.000005
2 S 4.97435600E+05 -0.000035
2 S 1.13202700E+05 -0.000184
2 S 3.20633300E+04 -0.000777
2 S 1.04596200E+04 -0.002820
2 S 3.77550600E+03 -0.009087
2 S 1.47204000E+03 -0.026271
2 S 6.09933100E+02 -0.067127
2 S 2.65263400E+02 -0.145113
2 S 1.19860700E+02 -0.241248
2 S 5.54489100E+01 -0.241631
2 S 2.49837200E+01 0.030674
2 S 1.18805600E+01 0.497041
2 S 5.66031100E+00 0.495887
2 S 2.49570300E+00 0.091819
2 S 1.17786600E+00 -0.005393
2 S 5.20044000E-01 0.000710
2 S 1.15965000E-01 -0.000636
2 S 5.89380000E-02 0.000598
3 S 3.32185700E+06 0.000001
3 S 4.97435600E+05 0.000007
3 S 1.13202700E+05 0.000038
3 S 3.20633300E+04 0.000161
3 S 1.04596200E+04 0.000585
3 S 3.77550600E+03 0.001898
3 S 1.47204000E+03 0.005551
3 S 6.09933100E+02 0.014606
3 S 2.65263400E+02 0.033430
3 S 1.19860700E+02 0.062357
3 S 5.54489100E+01 0.073124
3 S 2.49837200E+01 -0.019115
3 S 1.18805600E+01 -0.281725
3 S 5.66031100E+00 -0.448815
3 S 2.49570300E+00 0.092027
3 S 1.17786600E+00 0.711012
3 S 5.20044000E-01 0.430927
3 S 1.15965000E-01 0.026046
3 S 5.89380000E-02 -0.011010
4 S 3.32185700E+06 -0.000000
4 S 4.97435600E+05 -0.000002
4 S 1.13202700E+05 -0.000009
4 S 3.20633300E+04 -0.000037
4 S 1.04596200E+04 -0.000136
4 S 3.77550600E+03 -0.000439
4 S 1.47204000E+03 -0.001287
4 S 6.09933100E+02 -0.003382
4 S 2.65263400E+02 -0.007766
4 S 1.19860700E+02 -0.014480
4 S 5.54489100E+01 -0.017155
4 S 2.49837200E+01 0.004610
4 S 1.18805600E+01 0.068278
4 S 5.66031100E+00 0.116137
4 S 2.49570300E+00 -0.032770
4 S 1.17786600E+00 -0.228000
4 S 5.20044000E-01 -0.279399
4 S 1.15965000E-01 0.277116
4 S 5.89380000E-02 0.585300
5 S 3.32185700E+06 -0.000000
5 S 4.97435600E+05 -0.000003
5 S 1.13202700E+05 -0.000017
5 S 3.20633300E+04 -0.000073
5 S 1.04596200E+04 -0.000251
5 S 3.77550600E+03 -0.000873
5 S 1.47204000E+03 -0.002348
5 S 6.09933100E+02 -0.006853
5 S 2.65263400E+02 -0.013764
5 S 1.19860700E+02 -0.030847
5 S 5.54489100E+01 -0.025622
5 S 2.49837200E+01 -0.010051
5 S 1.18805600E+01 0.179533
5 S 5.66031100E+00 0.152240
5 S 2.49570300E+00 0.094839
5 S 1.17786600E+00 -1.014876
5 S 5.20044000E-01 0.230881
5 S 1.15965000E-01 2.113321
5 S 5.89380000E-02 -1.253048
6 S 3.32185700E+06 -0.000001
6 S 4.97435600E+05 -0.000005
6 S 1.13202700E+05 -0.000026
6 S 3.20633300E+04 -0.000119
6 S 1.04596200E+04 -0.000397
6 S 3.77550600E+03 -0.001427
6 S 1.47204000E+03 -0.003679
6 S 6.09933100E+02 -0.011308
6 S 2.65263400E+02 -0.021282
6 S 1.19860700E+02 -0.052183
6 S 5.54489100E+01 -0.035990
6 S 2.49837200E+01 -0.030888
6 S 1.18805600E+01 0.338066
6 S 5.66031100E+00 0.238956
6 S 2.49570300E+00 0.076091
6 S 1.17786600E+00 -2.408113
6 S 5.20044000E-01 2.633592
6 S 1.15965000E-01 -0.053585
6 S 5.89380000E-02 -2.230135
7 S 2.69460000E-02 1.000000
8 S 1.23200000E-02 1.000000
9 P 1.32732000E+04 0.000043
9 P 3.14212600E+03 0.000384
9 P 1.02058800E+03 0.002210
9 P 3.90440700E+02 0.009678
9 P 1.65504300E+02 0.033936
9 P 7.53200600E+01 0.095917
9 P 3.60550300E+01 0.208853
9 P 1.78043600E+01 0.330660
9 P 9.00292900E+00 0.332312
9 P 4.59454400E+00 0.158188
9 P 2.27676000E+00 0.022252
9 P 1.10117800E+00 -0.001565
9 P 5.18638000E-01 -0.001353
9 P 2.00565000E-01 -0.000265
9 P 8.12910000E-02 0.000029
10 P 1.32732000E+04 -0.000015
10 P 3.14212600E+03 -0.000131
10 P 1.02058800E+03 -0.000755
10 P 3.90440700E+02 -0.003325
10 P 1.65504300E+02 -0.011811
10 P 7.53200600E+01 -0.034256
10 P 3.60550300E+01 -0.077363
10 P 1.78043600E+01 -0.128456
10 P 9.00292900E+00 -0.135078
10 P 4.59454400E+00 0.020838
10 P 2.27676000E+00 0.320499
10 P 1.10117800E+00 0.460260
10 P 5.18638000E-01 0.295346
10 P 2.00565000E-01 0.049046
10 P 8.12910000E-02 -0.003824
11 P 1.32732000E+04 0.000004
11 P 3.14212600E+03 0.000032
11 P 1.02058800E+03 0.000183
11 P 3.90440700E+02 0.000802
11 P 1.65504300E+02 0.002862
11 P 7.53200600E+01 0.008287
11 P 3.60550300E+01 0.018870
11 P 1.78043600E+01 0.031307
11 P 9.00292900E+00 0.033660
11 P 4.59454400E+00 -0.009479
11 P 2.27676000E+00 -0.092313
11 P 1.10117800E+00 -0.148989
11 P 5.18638000E-01 -0.083644
11 P 2.00565000E-01 0.249339
11 P 8.12910000E-02 0.580515
12 P 1.32732000E+04 0.000004
12 P 3.14212600E+03 0.000039
12 P 1.02058800E+03 0.000223
12 P 3.90440700E+02 0.000996
12 P 1.65504300E+02 0.003498
12 P 7.53200600E+01 0.010296
12 P 3.60550300E+01 0.022962
12 P 1.78043600E+01 0.039208
12 P 9.00292900E+00 0.039943
12 P 4.59454400E+00 -0.007121
12 P 2.27676000E+00 -0.116225
12 P 1.10117800E+00 -0.169496
12 P 5.18638000E-01 -0.155374
12 P 2.00565000E-01 0.395022
12 P 8.12910000E-02 0.678908
13 P 1.32732000E+04 0.000009
13 P 3.14212600E+03 0.000075
13 P 1.02058800E+03 0.000479
13 P 3.90440700E+02 0.001906
13 P 1.65504300E+02 0.007512
13 P 7.53200600E+01 0.019530
13 P 3.60550300E+01 0.050402
13 P 1.78043600E+01 0.070685
13 P 9.00292900E+00 0.108775
13 P 4.59454400E+00 -0.058536
13 P 2.27676000E+00 -0.215448
13 P 1.10117800E+00 -0.677342
13 P 5.18638000E-01 0.585979
13 P 2.00565000E-01 1.129108
13 P 8.12910000E-02 -0.974051
14 P 3.17950000E-02 1.000000
15 P 1.24400000E-02 1.000000
16 D 7.76115000E+01 0.003595
16 D 2.29159000E+01 0.025210
16 D 8.27954000E+00 0.094786
16 D 3.30993000E+00 0.230363
16 D 1.35863000E+00 0.352894
16 D 5.41350000E-01 0.370414
16 D 2.02356000E-01 0.245718
17 D 7.76115000E+01 -0.003818
17 D 2.29159000E+01 -0.026717
17 D 8.27954000E+00 -0.103690
17 D 3.30993000E+00 -0.247689
17 D 1.35863000E+00 -0.311523
17 D 5.41350000E-01 -0.022827
17 D 2.02356000E-01 0.569726
18 D 7.76115000E+01 0.006001
18 D 2.29159000E+01 0.042206
18 D 8.27954000E+00 0.170751
18 D 3.30993000E+00 0.385518
18 D 1.35863000E+00 0.206204
18 D 5.41350000E-01 -0.778669
18 D 2.02356000E-01 -0.114721
19 D 6.75680000E-02 1.000000
20 D 2.25600000E-02 1.000000
21 F 1.77490000E+00 1.000000
22 F 4.12500000E-01 1.000000
23 F 1.31120000E-01 1.000000
24 G 1.13680000E+00 1.000000
25 G 3.84650000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
V aug-cc-pVTZ 25 119 8s7p5d3f2g
Deleted DRIVER restart files
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
V aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 1
No. of electrons : 22
Alpha electrons : 11
Beta electrons : 11
Charge : 1
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: 119
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
Grid pruning is: on
Number of quadrature shells: 112
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
Smearing applied: 0.50D-01 (hartree)
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 : 2.86637E-06
Largest S eigenvalue : 2.86637E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
2.87D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -942.82021293
Renormalizing density from 23.00 to 22
Non-variational initial energy
------------------------------
Total energy = -915.774671
1-e energy = -1237.866215
2-e energy = 322.091544
HOMO = -0.794787
LUMO = -0.794787
Time after variat. SCF: 58.0
Time prior to 1st pass: 58.0
Grid integrated density: 21.971854179116
Requested integration accuracy: 0.10E-05
sigma= 0.50D-01 eFermi= -0.19336 T*S= -3.97E-02 nel(1)= 22.00 nel(
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252892
Stack Space remaining (MW): 62.26 62258388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -942.5486237593 -9.43D+02 3.06D+01 2.07D+01 62.6
sigma= 0.50D-01 eFermi= -0.63437 T*S= -5.70E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 2 -935.8249192825 6.72D+00 3.15D+00 5.46D+01 67.8
sigma= 0.50D-01 eFermi= -0.66229 T*S= -5.71E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 3 -938.7949487033 -2.97D+00 6.47D-01 2.88D+01 73.4
sigma= 0.50D-01 eFermi= -0.68862 T*S= -5.64E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 4 -938.7442522764 5.07D-02 9.43D-01 2.97D+01 78.0
sigma= 0.50D-01 eFermi= -0.28491 T*S= -7.41E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 5 -938.8793774666 -1.35D-01 2.65D+00 2.79D+01 83.1
sigma= 0.50D-01 eFermi= -0.28184 T*S= -7.27E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 6 -937.8945687392 9.85D-01 1.14D-01 3.63D+01 88.2
sigma= 0.50D-01 eFermi= -0.28336 T*S= -6.81E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 7 -937.8998965523 -5.33D-03 6.56D-02 3.65D+01 92.7
sigma= 0.50D-01 eFermi= -0.30017 T*S= -6.66E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 8 -937.9063000666 -6.40D-03 3.13D-02 3.65D+01 97.9
sigma= 0.50D-01 eFermi= -0.37789 T*S= -5.53E-02 nel(1)= 22.00 nel(
Resetting Diis
d= 0,ls=0.0,diis 9 -937.9952353926 -8.89D-02 6.04D-02 3.66D+01 103.8
sigma= 0.50D-01 eFermi= -1.24221 T*S= -7.58E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 10 -938.3212357115 -3.26D-01 3.06D+01 3.51D+01 109.5
sigma= 0.50D-01 eFermi= -0.29902 T*S= -7.91E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 11 -942.4619080597 -4.14D+00 9.83D-02 1.29D+01 114.9
sigma= 0.50D-01 eFermi= -0.49228 T*S= -6.10E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 12 -942.6466182315 -1.85D-01 4.51D-02 7.50D+00 120.7
sigma= 0.50D-01 eFermi= -0.34982 T*S= -6.06E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 13 -943.2903082326 -6.44D-01 1.07D-02 7.40D-01 125.9
sigma= 0.50D-01 eFermi= -0.37346 T*S= -4.31E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 14 -943.3481941911 -5.79D-02 3.00D-03 6.30D-02 131.4
sigma= 0.50D-01 eFermi= -0.37066 T*S= -3.75E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 15 -943.3695359560 -2.13D-02 8.60D-04 2.89D-03 135.6
sigma= 0.50D-01 eFermi= -0.36635 T*S= -3.61E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 16 -943.3742564228 -4.72D-03 6.21D-04 1.70D-03 140.1
sigma= 0.50D-01 eFermi= -0.36620 T*S= -3.68E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 17 -943.3766267721 -2.37D-03 7.91D-05 2.34D-06 145.3
sigma= 0.50D-01 eFermi= -0.36640 T*S= -3.66E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 18 -943.3757433056 8.83D-04 3.10D-05 7.23D-06 150.8
sigma= 0.50D-01 eFermi= -0.36643 T*S= -3.66E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 19 -943.3759578389 -2.15D-04 3.14D-05 2.04D-07 156.1
sigma= 0.50D-01 eFermi= -0.36644 T*S= -3.66E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 20 -943.3759218315 3.60D-05 5.10D-06 1.34D-07 161.7
sigma= 0.50D-01 eFermi= -0.36642 T*S= -3.66E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 21 -943.3759138254 8.01D-06 5.40D-06 1.40D-07 166.0
sigma= 0.50D-01 eFermi= -0.36642 T*S= -3.66E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 22 -943.3759228897 -9.06D-06 3.38D-08 1.14D-07 171.9
sigma= 0.50D-01 eFermi= -0.36642 T*S= -3.66E-02 nel(1)= 22.00 nel(
d= 0,ls=0.0,diis 23 -943.3759229376 -4.79D-08 1.82D-08 1.14D-07 177.5
Total DFT energy = -943.375922937607
One electron energy = -1290.456936005596
Coulomb energy = 391.992537517778
Exchange-Corr. energy = -44.874908698921
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 21.999999999887
Total iterative time = 119.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.973516D+02
MO Center= 2.2D-18, 4.1D-18, 2.4D-18, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.980103 1 V s 2 -0.204360 1 V s
Vector 2 Occ=2.000000D+00 E=-2.252246D+01
MO Center= 3.0D-15, 3.0D-15, 3.5D-15, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.959556 1 V s 1 0.213499 1 V s
4 -0.125058 1 V s 5 0.120367 1 V s
6 -0.100429 1 V s 3 -0.034471 1 V s
36 -0.028950 1 V dxx 39 -0.028950 1 V dyy
41 -0.028950 1 V dzz 30 -0.026711 1 V dxx
Vector 3 Occ=2.000000D+00 E=-1.899629D+01
MO Center= 1.4D-16, 2.1D-16, -2.9D-15, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.000336 1 V pz 17 -0.026426 1 V pz
20 0.025877 1 V pz
Vector 4 Occ=2.000000D+00 E=-1.899629D+01
MO Center= 1.6D-16, 2.4D-16, 2.5D-16, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -0.709661 1 V py 9 0.705072 1 V px
Vector 5 Occ=2.000000D+00 E=-1.899629D+01
MO Center= -2.6D-15, -2.6D-15, 2.7D-16, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.709610 1 V px 10 0.705137 1 V py
Vector 6 Occ=2.000000D+00 E=-2.860365D+00
MO Center= 4.1D-14, 4.6D-14, 5.5D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.713732 1 V s 4 -0.225288 1 V s
30 0.175380 1 V dxx 33 0.175380 1 V dyy
35 0.175380 1 V dzz 5 -0.173719 1 V s
6 -0.106090 1 V s 36 0.070779 1 V dxx
39 0.070779 1 V dyy 41 0.070779 1 V dzz
Vector 7 Occ=2.000000D+00 E=-1.879779D+00
MO Center= 1.2D-14, 1.4D-14, -2.8D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.003956 1 V pz 17 -0.098994 1 V pz
20 0.084767 1 V pz
Vector 8 Occ=2.000000D+00 E=-1.879779D+00
MO Center= 1.8D-14, 1.6D-14, 1.7D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.708409 1 V px 13 -0.711419 1 V py
15 -0.069852 1 V px 16 0.070149 1 V py
18 0.059813 1 V px 19 -0.060067 1 V py
Vector 9 Occ=2.000000D+00 E=-1.879779D+00
MO Center= -2.6D-14, -2.5D-14, 1.7D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.711396 1 V px 13 0.708438 1 V py
15 -0.070147 1 V px 16 -0.069855 1 V py
18 0.060066 1 V px 19 0.059816 1 V py
Vector 10 Occ=1.861177D+00 E=-4.187534D-01
MO Center= 9.0D-15, 1.0D-14, 1.4D-14, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.830366 1 V dxx 33 -0.830366 1 V dyy
48 0.066115 1 V dxx 51 -0.066115 1 V dyy
42 0.029737 1 V dxx 45 -0.029737 1 V dyy
36 0.026787 1 V dxx 39 -0.026787 1 V dyy
Vector 11 Occ=1.861177D+00 E=-4.187534D-01
MO Center= 1.0D-14, 1.1D-14, 1.2D-14, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.958824 1 V dzz 30 -0.479412 1 V dxx
33 -0.479412 1 V dyy 53 0.076343 1 V dzz
48 -0.038171 1 V dxx 51 -0.038171 1 V dyy
47 0.034338 1 V dzz 41 0.030930 1 V dzz
119 0.025106 1 V gzzzz
Vector 12 Occ=2.431127D-01 E=-3.251526D-01
MO Center= 2.9D-13, 3.2D-13, 3.8D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.678880 1 V s 3 -0.149982 1 V s
6 -0.115056 1 V s 7 0.110114 1 V s
30 0.106501 1 V dxx 33 0.106501 1 V dyy
35 0.106501 1 V dzz 5 -0.069418 1 V s
36 0.053142 1 V dxx 39 0.053142 1 V dyy
Vector 13 Occ=1.151003D-02 E=-2.770842D-01
MO Center= 1.4D-14, 2.1D-14, 6.6D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.183054 1 V dxz 34 -1.184969 1 V dyz
50 0.160612 1 V dxz 52 -0.160872 1 V dyz
38 0.101926 1 V dxz 40 -0.102091 1 V dyz
44 0.047101 1 V dxz 46 -0.047178 1 V dyz
Vector 14 Occ=1.151003D-02 E=-2.770842D-01
MO Center= 5.4D-14, 5.6D-14, 6.9D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.184976 1 V dxz 34 1.183048 1 V dyz
50 0.160873 1 V dxz 52 0.160611 1 V dyz
38 0.102092 1 V dxz 40 0.101926 1 V dyz
44 0.047178 1 V dxz 46 0.047101 1 V dyz
Vector 15 Occ=1.151000D-02 E=-2.770842D-01
MO Center= 5.4D-14, 6.0D-14, 2.1D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.674441 1 V dxy 49 0.227323 1 V dxy
37 0.144262 1 V dxy 43 0.066665 1 V dxy
Vector 16 Occ=1.125633D-06 E=-1.943005D-01
MO Center= 6.3D-14, 7.0D-14, -2.7D-13, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.789654 1 V pz 20 -0.951614 1 V pz
26 0.359143 1 V pz 82 -0.104265 1 V fxxz
87 -0.104265 1 V fyyz 23 -0.076452 1 V pz
89 -0.068648 1 V fzzz
Vector 17 Occ=1.125633D-06 E=-1.943005D-01
MO Center= 1.3D-13, 1.1D-13, 8.6D-14, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.263322 1 V px 16 -1.267649 1 V py
18 -0.671747 1 V px 19 0.674047 1 V py
24 0.253520 1 V px 25 -0.254388 1 V py
81 0.073853 1 V fxxy 83 -0.073601 1 V fxyy
85 -0.073601 1 V fxzz 88 0.073853 1 V fyzz
Vector 18 Occ=1.125633D-06 E=-1.943005D-01
MO Center= -2.7D-13, -2.6D-13, 8.3D-14, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.267627 1 V px 16 1.263348 1 V py
18 -0.674036 1 V px 19 -0.671761 1 V py
24 0.254384 1 V px 25 0.253525 1 V py
81 -0.073603 1 V fxxy 83 -0.073852 1 V fxyy
85 -0.073852 1 V fxzz 88 -0.073603 1 V fyzz
Vector 19 Occ=0.000000D+00 E=-9.699040D-02
MO Center= 8.4D-13, 8.8D-13, 1.1D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.204632 1 V s 4 -0.755983 1 V s
5 0.215995 1 V s 6 0.152037 1 V s
7 0.148595 1 V s 30 -0.140864 1 V dxx
33 -0.140864 1 V dyy 35 -0.140864 1 V dzz
48 0.080210 1 V dxx 51 0.080210 1 V dyy
Vector 20 Occ=0.000000D+00 E=-7.299655D-02
MO Center= 3.7D-16, 1.8D-15, 3.7D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.785963 1 V dzz 54 -0.392980 1 V dxx
57 -0.392982 1 V dyy 53 0.304246 1 V dzz
35 -0.172583 1 V dzz 48 -0.152122 1 V dxx
51 -0.152123 1 V dyy 30 0.086291 1 V dxx
33 0.086291 1 V dyy
Vector 21 Occ=0.000000D+00 E=-7.299655D-02
MO Center= 3.8D-14, 3.4D-14, 1.9D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.680664 1 V dxx 57 -0.680663 1 V dyy
48 0.263485 1 V dxx 51 -0.263484 1 V dyy
30 -0.149461 1 V dxx 33 0.149461 1 V dyy
Vector 22 Occ=0.000000D+00 E=-6.866720D-02
MO Center= 2.9D-13, -2.6D-13, 1.2D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.019663 1 V dxz 58 -1.022862 1 V dyz
50 0.294428 1 V dxz 52 -0.295352 1 V dyz
32 -0.264841 1 V dxz 34 0.265672 1 V dyz
Vector 23 Occ=0.000000D+00 E=-6.866720D-02
MO Center= 7.7D-13, 7.7D-13, 1.0D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.022885 1 V dxz 58 1.019643 1 V dyz
50 0.295358 1 V dxz 52 0.294422 1 V dyz
32 -0.265678 1 V dxz 34 -0.264836 1 V dyz
Vector 24 Occ=0.000000D+00 E=-6.866720D-02
MO Center= 7.0D-13, 5.7D-13, 1.0D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.444271 1 V dxy 49 0.417034 1 V dxy
31 -0.375126 1 V dxy
Vector 25 Occ=0.000000D+00 E=-6.610446D-02
MO Center= -1.0D-12, -4.7D-13, -1.3D-12, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.181053 1 V pz 20 -0.333873 1 V pz
26 -0.255419 1 V pz 89 -0.090590 1 V fzzz
82 -0.072685 1 V fxxz 87 -0.072685 1 V fyyz
Vector 26 Occ=0.000000D+00 E=-6.610446D-02
MO Center= -6.7D-14, 4.9D-14, -1.1D-12, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.833978 1 V px 28 -0.836290 1 V py
18 -0.235758 1 V px 19 0.236412 1 V py
24 -0.180359 1 V px 25 0.180859 1 V py
80 -0.063968 1 V fxxx 86 0.064145 1 V fyyy
81 0.051467 1 V fxxy 83 -0.051325 1 V fxyy
Vector 27 Occ=0.000000D+00 E=-6.610446D-02
MO Center= -1.6D-12, -1.5D-12, -9.5D-13, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.836281 1 V px 28 0.833989 1 V py
18 -0.236409 1 V px 19 -0.235762 1 V py
24 -0.180857 1 V px 25 -0.180362 1 V py
80 -0.064145 1 V fxxx 86 -0.063969 1 V fyyy
81 -0.051325 1 V fxxy 83 -0.051467 1 V fxyy
Vector 28 Occ=0.000000D+00 E=-3.601734D-02
MO Center= 1.4D-12, 7.9D-13, 1.9D-12, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.183560 1 V s 54 -2.634227 1 V dxx
57 -2.634227 1 V dyy 59 -2.634227 1 V dzz
7 -2.426002 1 V s 48 -0.751106 1 V dxx
51 -0.751106 1 V dyy 53 -0.751106 1 V dzz
4 0.338948 1 V s 30 -0.238499 1 V dxx
Vector 29 Occ=0.000000D+00 E= 1.082066D-02
MO Center= -3.1D-14, -6.2D-14, -1.8D-12, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 25.076670 1 V pz 20 -19.710608 1 V pz
26 -3.518482 1 V pz 82 -2.099875 1 V fxxz
87 -2.099875 1 V fyyz 89 -2.070196 1 V fzzz
29 1.633488 1 V pz 23 -1.236285 1 V pz
14 1.064141 1 V pz 15 0.137031 1 V px
Vector 30 Occ=0.000000D+00 E= 1.082066D-02
MO Center= -5.2D-14, -1.1D-13, -4.8D-14, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.123285 1 V py 15 -16.221879 1 V px
19 -15.031165 1 V py 18 12.750620 1 V px
25 -2.683169 1 V py 24 2.276075 1 V px
81 -1.601349 1 V fxxy 88 -1.601349 1 V fyzz
86 -1.578716 1 V fyyy 83 1.358391 1 V fxyy
Vector 31 Occ=0.000000D+00 E= 1.082066D-02
MO Center= -1.5D-12, -1.3D-12, -4.9D-14, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.123026 1 V px 16 16.222151 1 V py
18 -15.030961 1 V px 19 -12.750834 1 V py
24 -2.683132 1 V px 25 -2.276114 1 V py
83 -1.601328 1 V fxyy 85 -1.601328 1 V fxzz
80 -1.578695 1 V fxxx 81 -1.358414 1 V fxxy
Vector 32 Occ=0.000000D+00 E= 3.021735D-02
MO Center= 3.9D-14, 3.3D-14, 2.3D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.382128 1 V dzz 59 -1.034648 1 V dzz
48 -0.691057 1 V dxx 51 -0.691071 1 V dyy
35 -0.682092 1 V dzz 54 0.517319 1 V dxx
57 0.517329 1 V dyy 41 -0.416554 1 V dzz
30 0.341043 1 V dxx 33 0.341049 1 V dyy
Vector 33 Occ=0.000000D+00 E= 3.021735D-02
MO Center= 5.9D-14, 2.6D-14, 4.8D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.196962 1 V dxx 51 -1.196954 1 V dyy
54 -0.896035 1 V dxx 57 0.896029 1 V dyy
30 -0.590711 1 V dxx 33 0.590707 1 V dyy
36 -0.360748 1 V dxx 39 0.360745 1 V dyy
105 0.193733 1 V gxxxx 115 -0.193731 1 V gyyyy
Vector 34 Occ=0.000000D+00 E= 3.836689D-02
MO Center= 6.6D-15, 6.9D-14, 1.7D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.743133 1 V dxz 52 -1.748514 1 V dyz
56 -1.227747 1 V dxz 58 1.231537 1 V dyz
32 -0.987355 1 V dxz 34 0.990403 1 V dyz
38 -0.620341 1 V dxz 40 0.622256 1 V dyz
107 0.313396 1 V gxxxz 114 0.313396 1 V gxzzz
Vector 35 Occ=0.000000D+00 E= 3.836689D-02
MO Center= 2.7D-14, 3.0D-14, 1.9D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.748554 1 V dxz 52 1.743099 1 V dyz
56 -1.231565 1 V dxz 58 -1.227724 1 V dyz
32 -0.990425 1 V dxz 34 -0.987336 1 V dyz
38 -0.622270 1 V dxz 40 -0.620329 1 V dyz
107 0.314371 1 V gxxxz 114 0.314371 1 V gxzzz
Vector 36 Occ=0.000000D+00 E= 3.836689D-02
MO Center= 5.5D-14, 2.2D-14, 4.7D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.468946 1 V dxy 55 -1.738962 1 V dxy
31 -1.398474 1 V dxy 37 -0.878642 1 V dxy
106 0.443890 1 V gxxxy 111 0.443890 1 V gxyyy
113 0.435440 1 V gxyzz 43 -0.243225 1 V dxy
98 0.083077 1 V gxyzz 91 0.080546 1 V gxxxy
Vector 37 Occ=0.000000D+00 E= 5.768287D-02
MO Center= 2.7D-13, 1.4D-12, 3.3D-15, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.465789 1 V s 7 6.318733 1 V s
54 -5.099198 1 V dxx 57 -5.099198 1 V dyy
59 -5.099198 1 V dzz 4 -3.159947 1 V s
30 -1.428295 1 V dxx 33 -1.428295 1 V dyy
35 -1.428295 1 V dzz 48 -1.339413 1 V dxx
Vector 38 Occ=0.000000D+00 E= 2.077794D-01
MO Center= -2.7D-14, -3.2D-14, -6.7D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.371414 1 V pz 20 -5.301716 1 V pz
89 -1.572942 1 V fzzz 82 0.952245 1 V fxxz
87 0.952245 1 V fyyz 23 -0.316749 1 V pz
26 -0.313294 1 V pz 14 0.222660 1 V pz
29 0.082097 1 V pz 72 -0.057491 1 V fxxz
Vector 39 Occ=0.000000D+00 E= 2.077794D-01
MO Center= -3.6D-16, -9.4D-14, -3.7D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -4.528296 1 V py 15 4.482134 1 V px
19 3.768039 1 V py 18 -3.729627 1 V px
86 1.117922 1 V fyyy 80 -1.106527 1 V fxxx
81 -0.676778 1 V fxxy 88 -0.676781 1 V fyzz
83 0.669883 1 V fxyy 85 0.669882 1 V fxzz
Vector 40 Occ=0.000000D+00 E= 2.077794D-01
MO Center= -1.1D-13, -1.2D-13, -3.3D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.528288 1 V px 16 4.482144 1 V py
18 -3.768032 1 V px 19 -3.729636 1 V py
80 -1.117920 1 V fxxx 86 -1.106529 1 V fyyy
83 0.676777 1 V fxyy 85 0.676780 1 V fxzz
81 0.669885 1 V fxxy 88 0.669883 1 V fyzz
Vector 41 Occ=0.000000D+00 E= 2.116112D-01
MO Center= -3.9D-14, -4.2D-14, -5.2D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.964230 1 V fxxz 87 -1.964230 1 V fyyz
72 -0.060211 1 V fxxz 77 0.060211 1 V fyyz
62 0.030785 1 V fxxz 67 -0.030785 1 V fyyz
Vector 42 Occ=0.000000D+00 E= 2.116112D-01
MO Center= -1.9D-15, -1.0D-14, -4.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.386668 1 V fxxy 83 -1.391183 1 V fxyy
85 1.391181 1 V fxzz 88 -1.386670 1 V fyzz
71 -0.042507 1 V fxxy 73 0.042645 1 V fxyy
75 -0.042645 1 V fxzz 78 0.042507 1 V fyzz
Vector 43 Occ=0.000000D+00 E= 2.116112D-01
MO Center= -7.7D-14, -7.8D-14, -5.0D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.391195 1 V fxxy 83 1.386654 1 V fxyy
85 -1.386656 1 V fxzz 88 -1.391193 1 V fyzz
71 -0.042645 1 V fxxy 73 -0.042506 1 V fxyy
75 0.042506 1 V fxzz 78 0.042645 1 V fyzz
Vector 44 Occ=0.000000D+00 E= 2.199656D-01
MO Center= -3.6D-14, -3.9D-14, -4.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.939004 1 V fxyz 74 -0.142483 1 V fxyz
64 0.061024 1 V fxyz
Vector 45 Occ=0.000000D+00 E= 2.403365D-01
MO Center= 1.3D-13, 7.9D-14, 1.1D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 90.369569 1 V pz 20 -75.277613 1 V pz
82 -8.329989 1 V fxxz 87 -8.329989 1 V fyyz
89 -8.150374 1 V fzzz 23 -4.535896 1 V pz
26 -4.116596 1 V pz 14 3.182459 1 V pz
29 1.042150 1 V pz 15 0.610737 1 V px
Vector 46 Occ=0.000000D+00 E= 2.403365D-01
MO Center= 1.7D-11, -3.9D-11, -8.5D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 83.129180 1 V py 19 -69.246389 1 V py
15 -35.447130 1 V px 18 29.527367 1 V px
81 -7.662593 1 V fxxy 88 -7.662593 1 V fyzz
86 -7.497368 1 V fyyy 22 -4.172481 1 V py
25 -3.786775 1 V py 83 3.267408 1 V fxyy
Vector 47 Occ=0.000000D+00 E= 2.403365D-01
MO Center= -2.5D-11, -1.1D-11, 2.1D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 83.127379 1 V px 18 -69.244888 1 V px
16 35.448151 1 V py 19 -29.528217 1 V py
83 -7.662427 1 V fxyy 85 -7.662427 1 V fxzz
80 -7.497205 1 V fxxx 21 -4.172391 1 V px
24 -3.786693 1 V px 81 -3.267502 1 V fxxy
Vector 48 Occ=0.000000D+00 E= 2.532971D-01
MO Center= 6.8D-12, 4.7D-11, -1.1D-11, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.187221 1 V s 8 11.434823 1 V s
48 -7.214055 1 V dxx 51 -7.214055 1 V dyy
53 -7.214055 1 V dzz 54 -6.533209 1 V dxx
57 -6.533209 1 V dyy 59 -6.533209 1 V dzz
30 -3.049585 1 V dxx 33 -3.049585 1 V dyy
Vector 49 Occ=0.000000D+00 E= 3.865794D-01
MO Center= -6.3D-14, -1.4D-13, -3.1D-13, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.224660 1 V dzz 35 3.322675 1 V dzz
36 -2.112373 1 V dxx 39 -2.112287 1 V dyy
108 1.791484 1 V gxxyy 119 -1.765364 1 V gzzzz
30 -1.661371 1 V dxx 33 -1.661304 1 V dyy
53 -1.530581 1 V dzz 47 1.095515 1 V dzz
Vector 50 Occ=0.000000D+00 E= 3.865794D-01
MO Center= -3.1D-13, -1.6D-13, -4.2D-15, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.658638 1 V dxx 39 -3.658687 1 V dyy
30 2.877502 1 V dxx 33 -2.877541 1 V dyy
110 -1.551481 1 V gxxzz 117 1.551461 1 V gyyzz
105 -1.528840 1 V gxxxx 115 1.528861 1 V gyyyy
48 -1.325513 1 V dxx 51 1.325531 1 V dyy
Vector 51 Occ=0.000000D+00 E= 4.025987D-01
MO Center= 1.0D-14, -1.9D-14, -1.7D-13, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.226224 1 V dxz 40 -5.245206 1 V dyz
32 4.084391 1 V dxz 34 -4.099226 1 V dyz
109 2.235834 1 V gxxyz 112 -2.227743 1 V gxyyz
107 -2.204307 1 V gxxxz 114 -2.204307 1 V gxzzz
116 2.212313 1 V gyyyz 118 2.212313 1 V gyzzz
Vector 52 Occ=0.000000D+00 E= 4.025987D-01
MO Center= -1.3D-13, -1.3D-13, -1.1D-13, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.245334 1 V dxz 40 5.226116 1 V dyz
32 4.099325 1 V dxz 34 4.084307 1 V dyz
109 -2.227697 1 V gxxyz 112 -2.235888 1 V gxyyz
107 -2.212367 1 V gxxxz 114 -2.212367 1 V gxzzz
116 -2.204261 1 V gyyyz 118 -2.204261 1 V gyzzz
Vector 53 Occ=0.000000D+00 E= 4.025987D-01
MO Center= -1.4D-13, -1.8D-13, -4.1D-15, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.404355 1 V dxy 31 5.786641 1 V dxy
113 -3.156198 1 V gxyzz 106 -3.122994 1 V gxxxy
111 -3.122994 1 V gxyyy 49 -2.610365 1 V dxy
43 1.928594 1 V dxy 55 0.844768 1 V dxy
91 -0.629920 1 V gxxxy 96 -0.629920 1 V gxyyy
Vector 54 Occ=0.000000D+00 E= 6.217722D-01
MO Center= -2.4D-11, -4.2D-11, 6.1D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.372326 1 V s 4 18.748568 1 V s
48 -13.718291 1 V dxx 51 -13.718291 1 V dyy
53 -13.718291 1 V dzz 5 -10.480152 1 V s
8 7.400165 1 V s 54 -4.772123 1 V dxx
57 -4.772123 1 V dyy 59 -4.772123 1 V dzz
Vector 55 Occ=0.000000D+00 E= 6.590761D-01
MO Center= 5.6D-14, 7.0D-14, -3.9D-13, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 84.195610 1 V pz 20 -61.822422 1 V pz
82 -12.747513 1 V fxxz 87 -12.747513 1 V fyyz
89 -12.768534 1 V fzzz 14 4.808991 1 V pz
23 -4.699802 1 V pz 26 -3.147203 1 V pz
72 -1.454025 1 V fxxz 77 -1.454025 1 V fyyz
Vector 56 Occ=0.000000D+00 E= 6.590761D-01
MO Center= -1.2D-11, 2.3D-11, 1.8D-13, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 74.622955 1 V py 19 -54.793497 1 V py
15 -38.993713 1 V px 18 28.631965 1 V px
81 -11.298180 1 V fxxy 86 -11.316810 1 V fyyy
88 -11.298180 1 V fyzz 80 5.913521 1 V fxxx
83 5.903786 1 V fxyy 85 5.903786 1 V fxzz
Vector 57 Occ=0.000000D+00 E= 6.590761D-01
MO Center= 3.6D-11, 1.9D-11, -1.4D-13, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 74.621657 1 V px 18 -54.792544 1 V px
16 38.994580 1 V py 19 -28.632602 1 V py
80 -11.316613 1 V fxxx 83 -11.297983 1 V fxyy
85 -11.297983 1 V fxzz 81 -5.903918 1 V fxxy
86 -5.913653 1 V fyyy 88 -5.903918 1 V fyzz
Vector 58 Occ=0.000000D+00 E= 1.144832D+00
MO Center= 1.4D-13, 1.4D-13, 5.8D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.628748 1 V fxxz 77 1.628748 1 V fyyz
79 -1.197323 1 V fzzz 82 -1.034437 1 V fxxz
87 -1.034437 1 V fyyz 17 0.635241 1 V pz
89 0.327411 1 V fzzz 20 -0.215720 1 V pz
14 0.109607 1 V pz 62 0.066158 1 V fxxz
Vector 59 Occ=0.000000D+00 E= 1.144832D+00
MO Center= 3.4D-13, 3.3D-13, 1.7D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.151846 1 V fxxy 73 -1.151551 1 V fxyy
75 -1.151550 1 V fxzz 78 1.151850 1 V fyzz
70 0.846527 1 V fxxx 76 -0.846745 1 V fyyy
81 -0.731552 1 V fxxy 83 0.731364 1 V fxyy
85 0.731363 1 V fxzz 88 -0.731554 1 V fyzz
Vector 60 Occ=0.000000D+00 E= 1.144832D+00
MO Center= 2.4D-13, 2.0D-13, 1.4D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.151554 1 V fxxy 73 1.151844 1 V fxyy
75 1.151848 1 V fxzz 78 1.151552 1 V fyzz
70 -0.846744 1 V fxxx 76 -0.846528 1 V fyyy
81 -0.731365 1 V fxxy 83 -0.731551 1 V fxyy
85 -0.731552 1 V fxzz 88 -0.731365 1 V fyzz
Vector 61 Occ=0.000000D+00 E= 1.152304D+00
MO Center= 2.1D-13, 2.2D-13, 4.4D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.189250 1 V fxxz 77 -2.189250 1 V fyyz
82 -1.049601 1 V fxxz 87 1.049601 1 V fyyz
62 0.092535 1 V fxxz 67 -0.092535 1 V fyyz
Vector 62 Occ=0.000000D+00 E= 1.152304D+00
MO Center= 1.3D-13, 7.3D-14, 2.9D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.549884 1 V fxxy 73 -1.546202 1 V fxyy
75 1.546199 1 V fxzz 78 -1.549885 1 V fyzz
81 -0.743068 1 V fxxy 83 0.741302 1 V fxyy
85 -0.741301 1 V fxzz 88 0.743068 1 V fyzz
61 0.065510 1 V fxxy 63 -0.065355 1 V fxyy
Vector 63 Occ=0.000000D+00 E= 1.152304D+00
MO Center= 4.4D-13, 4.9D-13, 2.8D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.546220 1 V fxxy 73 1.549863 1 V fxyy
75 -1.549864 1 V fxzz 78 -1.546217 1 V fyzz
81 -0.741311 1 V fxxy 83 -0.743057 1 V fxyy
85 0.743058 1 V fxzz 88 0.741309 1 V fyzz
61 0.065356 1 V fxxy 63 0.065509 1 V fxyy
Vector 64 Occ=0.000000D+00 E= 1.169189D+00
MO Center= 3.1D-13, 3.2D-13, 3.6D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.378098 1 V fxyz 84 -2.079636 1 V fxyz
64 0.184940 1 V fxyz
Vector 65 Occ=0.000000D+00 E= 1.180510D+00
MO Center= -4.1D-13, -5.9D-13, -7.8D-13, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.504857 1 V dzz 41 5.394079 1 V dzz
119 -3.836175 1 V gzzzz 108 3.730853 1 V gxxyy
30 -2.752479 1 V dxx 33 -2.752377 1 V dyy
36 -2.697089 1 V dxx 39 -2.696990 1 V dyy
105 1.918123 1 V gxxxx 115 1.918052 1 V gyyyy
Vector 66 Occ=0.000000D+00 E= 1.180510D+00
MO Center= -6.1D-13, -4.9D-13, -3.6D-13, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 4.767316 1 V dxx 33 -4.767375 1 V dyy
36 4.671381 1 V dxx 39 -4.671438 1 V dyy
105 -3.322205 1 V gxxxx 115 3.322246 1 V gyyyy
110 -3.231033 1 V gxxzz 117 3.230994 1 V gyyzz
42 1.321414 1 V dxx 45 -1.321430 1 V dyy
Vector 67 Occ=0.000000D+00 E= 1.197838D+00
MO Center= -1.2D-13, -2.2D-13, -5.1D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 6.707011 1 V dxz 34 -6.736089 1 V dyz
38 6.540576 1 V dxz 40 -6.568933 1 V dyz
107 -4.671593 1 V gxxxz 114 -4.671593 1 V gxzzz
116 4.691847 1 V gyyyz 118 4.691847 1 V gyzzz
109 4.593499 1 V gxxyz 112 -4.573670 1 V gxyyz
Vector 68 Occ=0.000000D+00 E= 1.197838D+00
MO Center= -4.7D-13, -4.7D-13, -2.0D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 6.736260 1 V dxz 34 6.706866 1 V dyz
38 6.569100 1 V dxz 40 6.540435 1 V dyz
107 -4.691966 1 V gxxxz 114 -4.691966 1 V gxzzz
116 -4.671492 1 V gyyyz 118 -4.671492 1 V gyzzz
109 -4.573571 1 V gxxyz 112 -4.593616 1 V gxyyz
Vector 69 Occ=0.000000D+00 E= 1.197838D+00
MO Center= -5.1D-13, -4.7D-13, -2.8D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.505627 1 V dxy 37 9.269744 1 V dxy
106 -6.620896 1 V gxxxy 111 -6.620896 1 V gxyyy
113 -6.482112 1 V gxyzz 43 2.608999 1 V dxy
49 -1.740133 1 V dxy 98 -1.073802 1 V gxyzz
91 -1.065753 1 V gxxxy 96 -1.065753 1 V gxyyy
Vector 70 Occ=0.000000D+00 E= 1.403911D+00
MO Center= -3.1D-14, -3.0D-14, -9.7D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.161777 1 V gxxxz 114 -2.161776 1 V gxzzz
116 -2.165198 1 V gyyyz 118 2.165198 1 V gyzzz
92 -0.166413 1 V gxxxz 99 0.166413 1 V gxzzz
101 0.166676 1 V gyyyz 103 -0.166677 1 V gyzzz
Vector 71 Occ=0.000000D+00 E= 1.403911D+00
MO Center= -4.8D-14, -4.7D-14, -9.8D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.165212 1 V gxxxz 114 -2.165212 1 V gxzzz
116 2.161760 1 V gyyyz 118 -2.161759 1 V gyzzz
92 -0.166678 1 V gxxxz 99 0.166678 1 V gxzzz
101 -0.166412 1 V gyyyz 103 0.166412 1 V gyzzz
Vector 72 Occ=0.000000D+00 E= 1.403911D+00
MO Center= -7.6D-14, -8.4D-14, 4.8D-17, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.059622 1 V gxxxy 111 -3.059622 1 V gxyyy
91 -0.235529 1 V gxxxy 96 0.235529 1 V gxyyy
Vector 73 Occ=0.000000D+00 E= 1.406184D+00
MO Center= -3.5D-14, -4.3D-14, -6.3D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.402987 1 V gxxyy 110 2.402995 1 V gxxzz
117 2.402995 1 V gyyzz 4 1.410018 1 V s
7 1.178237 1 V s 48 -0.923958 1 V dxx
51 -0.923958 1 V dyy 53 -0.923958 1 V dzz
105 -0.769630 1 V gxxxx 115 -0.769630 1 V gyyyy
Vector 74 Occ=0.000000D+00 E= 1.409825D+00
MO Center= -4.6D-14, -4.4D-14, -9.3D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.533753 1 V gxxzz 117 -3.533748 1 V gyyzz
105 -0.512613 1 V gxxxx 115 0.512614 1 V gyyyy
95 -0.255778 1 V gxxzz 102 0.255778 1 V gyyzz
30 -0.089046 1 V dxx 33 0.089046 1 V dyy
36 -0.084143 1 V dxx 39 0.084143 1 V dyy
Vector 75 Occ=0.000000D+00 E= 1.409825D+00
MO Center= -6.1D-14, -6.4D-14, -4.0D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.080426 1 V gxxyy 110 -2.040205 1 V gxxzz
117 -2.040213 1 V gyyzz 119 0.591914 1 V gzzzz
93 -0.295347 1 V gxxyy 105 -0.295959 1 V gxxxx
115 -0.295958 1 V gyyyy 95 0.147673 1 V gxxzz
102 0.147674 1 V gyyzz 35 0.102821 1 V dzz
Vector 76 Occ=0.000000D+00 E= 1.419996D+00
MO Center= -4.1D-14, -4.2D-14, -9.6D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 7.034627 1 V gxyzz 106 -1.055555 1 V gxxxy
111 -1.055555 1 V gxyyy 98 -0.517551 1 V gxyzz
109 0.212347 1 V gxxyz 31 -0.135936 1 V dxy
37 -0.128669 1 V dxy 91 0.105590 1 V gxxxy
96 0.105590 1 V gxyyy 43 -0.037263 1 V dxy
Vector 77 Occ=0.000000D+00 E= 1.419996D+00
MO Center= -2.9D-14, -3.5D-14, -4.8D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -5.004351 1 V gxyyz 109 4.945891 1 V gxxyz
107 0.750911 1 V gxxxz 114 0.750908 1 V gxzzz
116 -0.742136 1 V gyyyz 118 -0.742139 1 V gyzzz
97 0.368180 1 V gxyyz 94 -0.363879 1 V gxxyz
113 -0.161190 1 V gxyzz 32 0.096703 1 V dxz
Vector 78 Occ=0.000000D+00 E= 1.419996D+00
MO Center= -7.8D-14, -7.9D-14, -5.4D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.002442 1 V gxxyz 112 4.948488 1 V gxyyz
116 -0.750624 1 V gyyyz 118 -0.750622 1 V gyzzz
107 -0.742526 1 V gxxxz 114 -0.742528 1 V gxzzz
94 -0.368039 1 V gxxyz 97 -0.364070 1 V gxyyz
113 -0.139243 1 V gxyzz 34 -0.096666 1 V dyz
Vector 79 Occ=0.000000D+00 E= 1.439275D+00
MO Center= 2.1D-12, 5.3D-12, 8.0D-13, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.421146 1 V s 7 19.794571 1 V s
48 -15.806253 1 V dxx 51 -15.806253 1 V dyy
53 -15.806253 1 V dzz 36 -11.555587 1 V dxx
39 -11.555587 1 V dyy 41 -11.555587 1 V dzz
6 -11.394030 1 V s 5 -9.683262 1 V s
Vector 80 Occ=0.000000D+00 E= 1.557547D+00
MO Center= 4.2D-15, 1.7D-14, -1.2D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 19.164956 1 V pz 82 -10.114597 1 V fxxz
87 -10.114597 1 V fyyz 89 -10.128672 1 V fzzz
14 6.026655 1 V pz 72 -4.882016 1 V fxxz
77 -4.882016 1 V fyyz 79 -4.856028 1 V fzzz
23 -2.426867 1 V pz 17 1.754616 1 V pz
Vector 81 Occ=0.000000D+00 E= 1.557547D+00
MO Center= 9.4D-13, -9.3D-13, 3.9D-15, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -13.656524 1 V py 18 13.446257 1 V px
81 7.207438 1 V fxxy 86 7.217468 1 V fyyy
88 7.207438 1 V fyzz 80 -7.106341 1 V fxxx
83 -7.096466 1 V fxyy 85 -7.096466 1 V fxzz
13 -4.294461 1 V py 12 4.228340 1 V px
Vector 82 Occ=0.000000D+00 E= 1.557547D+00
MO Center= -1.5D-12, -1.5D-12, 3.0D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.656272 1 V px 19 13.446564 1 V py
80 -7.217334 1 V fxxx 83 -7.207305 1 V fxyy
85 -7.207305 1 V fxzz 81 -7.096629 1 V fxxy
86 -7.106504 1 V fyyy 88 -7.096629 1 V fyzz
12 4.294382 1 V px 13 4.228436 1 V py
Vector 83 Occ=0.000000D+00 E= 2.728958D+00
MO Center= -4.5D-13, 3.9D-13, 4.4D-13, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 35.142408 1 V s 5 -23.441838 1 V s
48 -18.091423 1 V dxx 51 -18.091423 1 V dyy
53 -18.091423 1 V dzz 7 17.118201 1 V s
36 -12.322430 1 V dxx 39 -12.322430 1 V dyy
41 -12.322430 1 V dzz 30 -8.084459 1 V dxx
Vector 84 Occ=0.000000D+00 E= 3.242400D+00
MO Center= -7.9D-15, -4.6D-14, 1.0D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.660742 1 V dzz 35 2.584864 1 V dzz
108 2.556034 1 V gxxyy 119 -2.553220 1 V gzzzz
36 -1.330400 1 V dxx 39 -1.330343 1 V dyy
30 -1.292460 1 V dxx 33 -1.292405 1 V dyy
105 1.276637 1 V gxxxx 110 -1.277990 1 V gxxzz
Vector 85 Occ=0.000000D+00 E= 3.242400D+00
MO Center= 4.5D-14, 1.7D-13, 1.3D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.304254 1 V dxx 39 -2.304287 1 V dyy
30 2.238542 1 V dxx 33 -2.238574 1 V dyy
105 -2.211137 1 V gxxxx 110 -2.213606 1 V gxxzz
115 2.211169 1 V gyyyy 117 2.213575 1 V gyyzz
42 -0.452418 1 V dxx 45 0.452425 1 V dyy
Vector 86 Occ=0.000000D+00 E= 3.258689D+00
MO Center= -1.0D-14, 1.2D-14, 1.1D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.238604 1 V dxz 40 -3.251465 1 V dyz
32 3.132516 1 V dxz 34 -3.144956 1 V dyz
107 -3.106738 1 V gxxxz 109 3.117327 1 V gxxyz
112 -3.104996 1 V gxyyz 114 -3.106738 1 V gxzzz
116 3.119075 1 V gyyyz 118 3.119075 1 V gyzzz
Vector 87 Occ=0.000000D+00 E= 3.258689D+00
MO Center= 1.6D-14, 1.6D-14, 1.7D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.251565 1 V dxz 40 3.238519 1 V dyz
32 3.145052 1 V dxz 34 3.132435 1 V dyz
107 -3.119171 1 V gxxxz 109 -3.104915 1 V gxxyz
112 -3.117422 1 V gxyyz 114 -3.119171 1 V gxzzz
116 -3.106657 1 V gyyyz 118 -3.106657 1 V gyzzz
Vector 88 Occ=0.000000D+00 E= 3.258689D+00
MO Center= -4.6D-14, 5.0D-14, 1.4D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.589121 1 V dxy 31 4.438794 1 V dxy
106 -4.402266 1 V gxxxy 111 -4.402266 1 V gxyyy
113 -4.399798 1 V gxyzz 43 -0.903535 1 V dxy
49 -0.678498 1 V dxy 55 0.169153 1 V dxy
98 -0.036730 1 V gxyzz 40 -0.034586 1 V dyz
Vector 89 Occ=0.000000D+00 E= 3.447469D+00
MO Center= -1.0D-14, -1.4D-14, -7.0D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 28.424272 1 V pz 20 -10.837527 1 V pz
14 7.518679 1 V pz 72 -7.337913 1 V fxxz
77 -7.337913 1 V fyyz 79 -7.337549 1 V fzzz
82 -6.879317 1 V fxxz 87 -6.879317 1 V fyyz
89 -6.879529 1 V fzzz 23 2.654136 1 V pz
Vector 90 Occ=0.000000D+00 E= 3.447469D+00
MO Center= 5.2D-13, -7.8D-13, -1.2D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -20.383235 1 V py 15 19.811147 1 V px
19 7.771663 1 V py 18 -7.553539 1 V px
13 -5.391695 1 V py 12 5.240368 1 V px
71 5.262066 1 V fxxy 76 5.261805 1 V fyyy
78 5.262066 1 V fyzz 70 -5.114124 1 V fxxx
Vector 91 Occ=0.000000D+00 E= 3.447469D+00
MO Center= 1.1D-13, -6.4D-15, -2.0D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 20.382782 1 V px 16 19.811689 1 V py
18 -7.771490 1 V px 19 -7.553745 1 V py
12 5.391575 1 V px 13 5.240512 1 V py
70 -5.261688 1 V fxxx 73 -5.261949 1 V fxyy
75 -5.261949 1 V fxzz 71 -5.114518 1 V fxxy
Vector 92 Occ=0.000000D+00 E= 4.648072D+00
MO Center= 4.4D-14, 4.3D-14, 5.7D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.054130 1 V fxxz 67 -2.054132 1 V fyyz
72 -0.937326 1 V fxxz 77 0.937326 1 V fyyz
82 0.338423 1 V fxxz 87 -0.338423 1 V fyyz
63 -0.267587 1 V fxyy 65 0.267598 1 V fxzz
73 0.122103 1 V fxyy 75 -0.122109 1 V fxzz
Vector 93 Occ=0.000000D+00 E= 4.648072D+00
MO Center= 3.1D-14, 2.5D-14, 4.9D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.510157 1 V fxxy 68 -1.510164 1 V fyzz
63 -1.404002 1 V fxyy 65 1.404005 1 V fxzz
71 -0.689104 1 V fxxy 78 0.689107 1 V fyzz
73 0.640664 1 V fxyy 75 -0.640665 1 V fxzz
81 0.248802 1 V fxxy 88 -0.248803 1 V fyzz
Vector 94 Occ=0.000000D+00 E= 4.648072D+00
MO Center= 5.5D-14, 6.2D-14, 4.9D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.499573 1 V fxyy 65 -1.499580 1 V fxzz
61 1.417910 1 V fxxy 68 -1.417914 1 V fyzz
73 -0.684274 1 V fxyy 75 0.684277 1 V fxzz
71 -0.647010 1 V fxxy 78 0.647012 1 V fyzz
83 0.247059 1 V fxyy 85 -0.247060 1 V fxzz
Vector 95 Occ=0.000000D+00 E= 4.650224D+00
MO Center= 3.4D-14, 3.8D-14, 6.6D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.607635 1 V fxxz 67 1.607635 1 V fyyz
69 -1.066788 1 V fzzz 72 -0.736561 1 V fxxz
77 -0.736561 1 V fyyz 79 0.483751 1 V fzzz
82 0.261076 1 V fxxz 87 0.261076 1 V fyyz
89 -0.179538 1 V fzzz
Vector 96 Occ=0.000000D+00 E= 4.650224D+00
MO Center= 4.2D-14, 4.4D-14, 4.5D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.135585 1 V fxxy 63 1.137964 1 V fxyy
65 1.137959 1 V fxzz 68 1.135575 1 V fyzz
60 -0.755124 1 V fxxx 66 -0.753543 1 V fyyy
71 -0.520284 1 V fxxy 73 -0.521374 1 V fxyy
75 -0.521372 1 V fxzz 78 -0.520280 1 V fyzz
Vector 97 Occ=0.000000D+00 E= 4.650224D+00
MO Center= 4.6D-14, 4.9D-14, 4.8D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.137966 1 V fxxy 63 -1.135582 1 V fxyy
65 -1.135572 1 V fxzz 68 1.137961 1 V fyzz
60 0.753542 1 V fxxx 66 -0.755125 1 V fyyy
71 -0.521375 1 V fxxy 73 0.520283 1 V fxyy
75 0.520279 1 V fxzz 78 -0.521373 1 V fyzz
Vector 98 Occ=0.000000D+00 E= 4.651426D+00
MO Center= 4.1D-14, 3.8D-14, 5.8D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.143231 1 V fxyz 74 -1.890127 1 V fxyz
84 0.682026 1 V fxyz
Vector 99 Occ=0.000000D+00 E= 4.940377D+00
MO Center= -1.9D-14, -2.4D-14, -7.4D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.352763 1 V gxxxz 99 -2.352763 1 V gxzzz
101 -2.354306 1 V gyyyz 103 2.354308 1 V gyzzz
107 -0.941053 1 V gxxxz 114 0.941053 1 V gxzzz
116 0.941671 1 V gyyyz 118 -0.941671 1 V gyzzz
Vector 100 Occ=0.000000D+00 E= 4.940377D+00
MO Center= -3.4D-14, -3.6D-14, -6.9D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.354311 1 V gxxxz 99 -2.354312 1 V gxzzz
101 2.352757 1 V gyyyz 103 -2.352757 1 V gyzzz
107 -0.941673 1 V gxxxz 114 0.941673 1 V gxzzz
116 -0.941051 1 V gyyyz 118 0.941051 1 V gyzzz
Vector 101 Occ=0.000000D+00 E= 4.940377D+00
MO Center= -5.8D-14, -5.7D-14, 2.8D-17, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.328397 1 V gxxxy 96 -3.328397 1 V gxyyy
106 -1.331286 1 V gxxxy 111 1.331286 1 V gxyyy
Vector 102 Occ=0.000000D+00 E= 4.942482D+00
MO Center= -2.7D-14, -3.4D-14, -6.4D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.773198 1 V gxxzz 102 -3.773146 1 V gyyzz
110 -1.510830 1 V gxxzz 117 1.510809 1 V gyyzz
90 -0.629893 1 V gxxxx 100 0.629902 1 V gyyyy
105 0.250393 1 V gxxxx 115 -0.250396 1 V gyyyy
Vector 103 Occ=0.000000D+00 E= 4.942482D+00
MO Center= -5.3D-14, -4.6D-14, -3.5D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.356879 1 V gxxyy 95 -2.178401 1 V gxxzz
102 -2.178492 1 V gyyzz 108 -1.744543 1 V gxxyy
110 0.872255 1 V gxxzz 117 0.872292 1 V gyyzz
104 0.727344 1 V gzzzz 90 -0.363678 1 V gxxxx
100 -0.363663 1 V gyyyy 119 -0.289131 1 V gzzzz
Vector 104 Occ=0.000000D+00 E= 4.945006D+00
MO Center= -3.3D-14, -3.5D-14, -6.8D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.544834 1 V gxyzz 113 -3.026385 1 V gxyzz
91 -1.260674 1 V gxxxy 96 -1.260674 1 V gxyyy
106 0.495345 1 V gxxxy 111 0.495344 1 V gxyyy
94 0.086668 1 V gxxyz 109 -0.034765 1 V gxxyz
Vector 105 Occ=0.000000D+00 E= 4.945006D+00
MO Center= -2.8D-14, -2.7D-14, -4.2D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.323155 1 V gxxyz 97 -5.347137 1 V gxyyz
109 -2.135225 1 V gxxyz 112 2.144844 1 V gxyyz
92 0.893461 1 V gxxxz 99 0.893456 1 V gxzzz
101 -0.889451 1 V gyyyz 103 -0.889452 1 V gyzzz
107 -0.351059 1 V gxxxz 114 -0.351057 1 V gxzzz
Vector 106 Occ=0.000000D+00 E= 4.945006D+00
MO Center= -5.0D-14, -5.3D-14, -3.9D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.346827 1 V gxxyz 97 5.323547 1 V gxyyz
109 -2.144720 1 V gxxyz 112 -2.135382 1 V gxyyz
92 -0.889517 1 V gxxxz 99 -0.889518 1 V gxzzz
101 -0.893409 1 V gyyyz 103 -0.893405 1 V gyzzz
107 0.349509 1 V gxxxz 114 0.349509 1 V gxzzz
Vector 107 Occ=0.000000D+00 E= 4.947357D+00
MO Center= -3.6D-14, -3.8D-14, -4.8D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.746607 1 V gxxyy 95 2.746596 1 V gxxzz
102 2.746596 1 V gyyzz 4 1.850546 1 V s
5 -1.325283 1 V s 90 -0.773828 1 V gxxxx
100 -0.773828 1 V gyyyy 104 -0.773826 1 V gzzzz
6 0.742462 1 V s 108 -0.698820 1 V gxxyy
Vector 108 Occ=0.000000D+00 E= 5.127759D+00
MO Center= -6.0D-14, 2.8D-13, -5.8D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 50.644837 1 V s 5 -47.057856 1 V s
48 -18.161924 1 V dxx 51 -18.161924 1 V dyy
53 -18.161924 1 V dzz 6 15.647268 1 V s
7 12.248460 1 V s 108 10.278890 1 V gxxyy
110 10.278890 1 V gxxzz 117 10.278890 1 V gyyzz
Vector 109 Occ=0.000000D+00 E= 8.776562D+00
MO Center= 1.6D-15, 6.0D-14, -2.1D-13, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.881811 1 V pz 20 -12.715682 1 V pz
14 7.955030 1 V pz 72 -4.451812 1 V fxxz
77 -4.451812 1 V fyyz 79 -4.450621 1 V fzzz
82 -3.434115 1 V fxxz 87 -3.434115 1 V fyyz
89 -3.434450 1 V fzzz 62 -2.817494 1 V fxxz
Vector 110 Occ=0.000000D+00 E= 8.776562D+00
MO Center= 9.7D-14, -1.9D-13, -2.4D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -15.522995 1 V py 15 15.422935 1 V px
19 9.020527 1 V py 18 -8.962381 1 V px
13 -5.643312 1 V py 12 5.606936 1 V px
71 3.158123 1 V fxxy 76 3.157279 1 V fyyy
78 3.158123 1 V fyzz 70 -3.136927 1 V fxxx
Vector 111 Occ=0.000000D+00 E= 8.776562D+00
MO Center= -1.6D-14, 5.9D-16, -1.3D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 15.522463 1 V px 16 15.423587 1 V py
18 -9.020218 1 V px 19 -8.962761 1 V py
12 5.643119 1 V px 13 5.607173 1 V py
70 -3.157170 1 V fxxx 73 -3.158015 1 V fxyy
75 -3.158015 1 V fxzz 71 -3.137899 1 V fxxy
Vector 112 Occ=0.000000D+00 E= 1.009002D+01
MO Center= -1.5D-14, -1.0D-14, 1.2D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.123007 1 V dzz 93 6.125753 1 V gxxyy
104 -6.124637 1 V gzzzz 47 -6.074124 1 V dzz
30 -4.561372 1 V dxx 33 -4.561635 1 V dyy
108 4.498022 1 V gxxyy 119 -4.499066 1 V gzzzz
90 3.062230 1 V gxxxx 95 -3.062965 1 V gxxzz
Vector 113 Occ=0.000000D+00 E= 1.009002D+01
MO Center= 1.6D-13, 1.0D-13, -2.3D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 7.900832 1 V dxx 33 -7.900680 1 V dyy
90 -5.304142 1 V gxxxx 95 -5.305006 1 V gxxzz
100 5.304040 1 V gyyyy 102 5.305108 1 V gyyzz
42 -5.260396 1 V dxx 45 5.260295 1 V dyy
105 -3.896343 1 V gxxxx 110 -3.895364 1 V gxxzz
Vector 114 Occ=0.000000D+00 E= 1.009166D+01
MO Center= 7.1D-14, -7.1D-14, 9.0D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -11.215459 1 V dyz 32 11.125155 1 V dxz
94 7.532579 1 V gxxyz 101 7.530696 1 V gyyyz
103 7.530696 1 V gyzzz 46 7.470556 1 V dyz
92 -7.470061 1 V gxxxz 97 -7.471929 1 V gxyyz
99 -7.470061 1 V gxzzz 44 -7.410405 1 V dxz
Vector 115 Occ=0.000000D+00 E= 1.009166D+01
MO Center= -5.9D-14, -5.9D-14, 4.1D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 11.215976 1 V dxz 34 11.124711 1 V dyz
92 -7.531043 1 V gxxxz 97 -7.532926 1 V gxyyz
99 -7.531043 1 V gxzzz 44 -7.470900 1 V dxz
94 -7.471630 1 V gxxyz 101 -7.469762 1 V gyyyz
103 -7.469762 1 V gyzzz 46 -7.410109 1 V dyz
Vector 116 Occ=0.000000D+00 E= 1.009166D+01
MO Center= -7.6D-14, -9.8D-14, 7.4D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.797015 1 V dxy 91 -10.607013 1 V gxxxy
96 -10.607013 1 V gxyyy 98 -10.609665 1 V gxyzz
43 -10.522305 1 V dxy 106 -7.790875 1 V gxxxy
111 -7.790875 1 V gxyyy 113 -7.789406 1 V gxyzz
37 1.625113 1 V dxy 49 -0.831238 1 V dxy
Vector 117 Occ=0.000000D+00 E= 1.196862D+01
MO Center= 3.1D-14, -3.9D-13, 1.7D-13, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 27.200889 1 V s 5 -21.216332 1 V s
4 18.977129 1 V s 30 15.013537 1 V dxx
33 15.013537 1 V dyy 35 15.013537 1 V dzz
36 9.849713 1 V dxx 39 9.849713 1 V dyy
41 9.849713 1 V dzz 93 -8.498841 1 V gxxyy
Vector 118 Occ=0.000000D+00 E= 5.085756D+01
MO Center= 7.8D-15, 1.6D-13, -4.7D-14, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 45.054359 1 V s 4 40.929335 1 V s
30 28.581605 1 V dxx 33 28.581605 1 V dyy
35 28.581605 1 V dzz 2 -22.320496 1 V s
3 -22.360154 1 V s 5 -14.753286 1 V s
93 -10.962822 1 V gxxyy 95 -10.962822 1 V gxxzz
Task times cpu: 173.2s wall: 176.6s
NWChem Input Module
-------------------
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
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 =
-------------------
Energy Minimization
-------------------
Using diagonal initial Hessian
--------
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 V 23.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
V 50.944000
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
V aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 1
No. of electrons : 22
Alpha electrons : 11
Beta electrons : 11
Charge : 1
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: 119
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
Grid pruning is: on
Number of quadrature shells: 112
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
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
2.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -943.3632745291 2.76D-01 7.69D-02 180.6
2 -943.3664223013 4.40D-03 1.11D-03 197.5
3 -943.3664237227 2.61D-05 9.96D-06 219.2
Total DFT energy = -943.366423722660
One electron energy = -1291.361724937871
Coulomb energy = 381.924338754303
Exchange-Corr. energy = -33.929037539093
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 21.999999999887
Total iterative time = 43.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.973089D+02
MO Center= -1.4D-19, -1.3D-18, -6.1D-19, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.980081 1 V s 2 -0.204437 1 V s
Vector 2 Occ=2.000000D+00 E=-2.247396D+01
MO Center= -1.4D-15, -1.4D-15, -1.8D-15, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.959898 1 V s 1 0.213607 1 V s
Vector 3 Occ=2.000000D+00 E=-1.894846D+01
MO Center= 4.9D-17, 1.8D-16, 2.5D-16, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.710361 1 V px 10 -0.704267 1 V py
Vector 4 Occ=2.000000D+00 E=-1.894846D+01
MO Center= 1.7D-15, 1.7D-15, 2.6D-16, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.710507 1 V py 9 0.704140 1 V px
Vector 5 Occ=2.000000D+00 E=-1.894846D+01
MO Center= 1.4D-16, 2.1D-16, 1.9D-15, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.000213 1 V pz
Vector 6 Occ=2.000000D+00 E=-2.816547D+00
MO Center= -2.7D-14, -3.0D-14, -3.6D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.711633 1 V s 4 -0.225607 1 V s
30 0.175385 1 V dxx 33 0.175385 1 V dyy
35 0.175385 1 V dzz 5 -0.171144 1 V s
Vector 7 Occ=2.000000D+00 E=-1.838030D+00
MO Center= 1.5D-14, 1.4D-14, 2.0D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.003282 1 V pz
Vector 8 Occ=2.000000D+00 E=-1.838030D+00
MO Center= -1.3D-14, -5.4D-15, 1.7D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.717177 1 V py 12 0.702096 1 V px
Vector 9 Occ=2.000000D+00 E=-1.838030D+00
MO Center= 3.8D-14, 3.6D-14, 1.5D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.716693 1 V px 13 0.702777 1 V py
Vector 10 Occ=2.000000D+00 E=-3.931775D-01
MO Center= 2.0D-14, 2.2D-14, 6.1D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.961882 1 V dzz 30 -0.480931 1 V dxx
33 -0.480951 1 V dyy
Vector 11 Occ=2.000000D+00 E=-3.931775D-01
MO Center= 3.7D-14, 4.1D-14, 1.5D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.833020 1 V dxx 33 -0.833008 1 V dyy
Vector 12 Occ=0.000000D+00 E=-3.044660D-01
MO Center= -2.0D-13, -2.2D-13, -2.6D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.688313 1 V s
Vector 13 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -9.9D-15, -1.4D-14, -7.9D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.199323 1 V dyz 32 1.157165 1 V dxz
52 -0.193589 1 V dyz 50 0.186784 1 V dxz
Vector 14 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -6.9D-14, -6.8D-14, -8.6D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.202747 1 V dxz 34 1.153449 1 V dyz
50 0.194142 1 V dxz 52 0.186185 1 V dyz
Vector 15 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -5.8D-14, -6.9D-14, -1.0D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.663973 1 V dxy 49 0.268591 1 V dxy
37 0.183963 1 V dxy
Vector 16 Occ=0.000000D+00 E=-1.833901D-01
MO Center= -1.1D-13, -5.9D-14, -3.9D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.203389 1 V px 16 -1.204639 1 V py
18 -0.638823 1 V px 19 0.639486 1 V py
24 0.269709 1 V px 25 -0.269989 1 V py
Vector 17 Occ=0.000000D+00 E=-1.833901D-01
MO Center= 2.0D-13, 1.9D-13, -3.4D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.204630 1 V px 16 1.203400 1 V py
18 -0.639482 1 V px 19 -0.638829 1 V py
24 0.269987 1 V px 25 0.269711 1 V py
Vector 18 Occ=0.000000D+00 E=-1.833901D-01
MO Center= -2.9D-14, -2.8D-14, 1.6D-13, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.702727 1 V pz 20 -0.903898 1 V pz
26 0.381623 1 V pz
Vector 19 Occ=0.000000D+00 E=-9.159761D-02
MO Center= -7.4D-13, -7.1D-13, -8.6D-13, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.508177 1 V s 4 -0.729975 1 V s
5 0.215410 1 V s
Vector 20 Occ=0.000000D+00 E=-6.841389D-02
MO Center= -2.5D-13, -2.7D-13, -9.7D-15, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.702497 1 V dxx 57 -0.702535 1 V dyy
48 0.235581 1 V dxx 51 -0.235594 1 V dyy
30 -0.151246 1 V dxx 33 0.151254 1 V dyy
Vector 21 Occ=0.000000D+00 E=-6.841388D-02
MO Center= -3.2D-13, -8.8D-14, -5.2D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.811195 1 V dzz 54 -0.405631 1 V dxx
57 -0.405564 1 V dyy 53 0.272033 1 V dzz
35 -0.174649 1 V dzz
Vector 22 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -1.5D-12, 1.9D-12, -4.0D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.885997 1 V px 28 -0.871855 1 V py
18 -0.658994 1 V px 19 0.648475 1 V py
15 0.557833 1 V px 16 -0.548929 1 V py
24 -0.280609 1 V px 25 0.276130 1 V py
Vector 23 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -3.1D-12, -2.9D-12, -3.8D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.887032 1 V py 27 0.871242 1 V px
19 -0.659763 1 V py 18 -0.648019 1 V px
16 0.558484 1 V py 15 0.548542 1 V px
25 -0.280937 1 V py 24 -0.275936 1 V px
Vector 24 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -2.2D-12, -1.8D-12, 1.6D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.242582 1 V pz 20 -0.924217 1 V pz
17 0.782342 1 V pz 26 -0.393545 1 V pz
89 -0.157377 1 V fzzz
Vector 25 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 5.7D-12, 2.1D-12, 9.5D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.515860 1 V dxy 31 -0.359603 1 V dxy
49 0.309062 1 V dxy
Vector 26 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 3.2D-13, -3.2D-13, 3.9D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.072683 1 V dxz 58 -1.071070 1 V dyz
32 -0.254469 1 V dxz 34 0.254087 1 V dyz
50 0.218705 1 V dxz 52 -0.218376 1 V dyz
Vector 27 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 2.1D-12, 2.1D-12, 3.7D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.071077 1 V dxz 58 1.072680 1 V dyz
32 -0.254088 1 V dxz 34 -0.254469 1 V dyz
50 0.218377 1 V dxz 52 0.218704 1 V dyz
Vector 28 Occ=0.000000D+00 E=-3.371847D-02
MO Center= 1.3D-13, -4.1D-13, -7.2D-14, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.414205 1 V s 54 -2.758189 1 V dxx
57 -2.758189 1 V dyy 59 -2.758189 1 V dzz
7 -2.325822 1 V s 48 -0.770086 1 V dxx
51 -0.770086 1 V dyy 53 -0.770086 1 V dzz
4 0.300360 1 V s 30 -0.259498 1 V dxx
Vector 29 Occ=0.000000D+00 E= 1.595929D-02
MO Center= -1.2D-13, 5.1D-13, 6.3D-14, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.125547 1 V py 19 -19.790415 1 V py
15 -8.396640 1 V px 18 6.613707 1 V px
25 -3.384750 1 V py 81 -2.109448 1 V fxxy
88 -2.109448 1 V fyzz 86 -2.081144 1 V fyyy
28 1.518320 1 V py 22 -1.242621 1 V py
Vector 30 Occ=0.000000D+00 E= 1.595929D-02
MO Center= 2.8D-14, 3.5D-14, 5.7D-14, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 25.125205 1 V px 18 -19.790145 1 V px
16 8.396848 1 V py 19 -6.613870 1 V py
24 -3.384704 1 V px 83 -2.109419 1 V fxyy
85 -2.109419 1 V fxzz 80 -2.081115 1 V fxxx
27 1.518300 1 V px 21 -1.242604 1 V px
Vector 31 Occ=0.000000D+00 E= 1.595929D-02
MO Center= 2.4D-14, 3.6D-14, 5.2D-14, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 26.491116 1 V pz 20 -20.866020 1 V pz
26 -3.568710 1 V pz 82 -2.224096 1 V fxxz
87 -2.224096 1 V fyyz 89 -2.194254 1 V fzzz
29 1.600841 1 V pz 23 -1.310157 1 V pz
14 1.113702 1 V pz
Vector 32 Occ=0.000000D+00 E= 3.639805D-02
MO Center= -5.4D-14, -9.3D-15, -4.3D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.405652 1 V dzz 59 -1.019219 1 V dzz
35 -0.729795 1 V dzz 48 -0.702794 1 V dxx
51 -0.702859 1 V dyy 54 0.509586 1 V dxx
57 0.509633 1 V dyy 41 -0.457461 1 V dzz
30 0.364881 1 V dxx 33 0.364915 1 V dyy
Vector 33 Occ=0.000000D+00 E= 3.639805D-02
MO Center= -4.0D-14, -2.5D-14, -2.9D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.217349 1 V dxx 51 -1.217312 1 V dyy
54 -0.882683 1 V dxx 57 0.882656 1 V dyy
30 -0.632031 1 V dxx 33 0.632011 1 V dyy
36 -0.396179 1 V dxx 39 0.396166 1 V dyy
105 0.204693 1 V gxxxx 115 -0.204687 1 V gyyyy
Vector 34 Occ=0.000000D+00 E= 4.788426D-02
MO Center= -1.0D-14, -8.0D-14, -2.9D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.508987 1 V dxy 55 -1.685363 1 V dxy
31 -1.507556 1 V dxy 37 -0.957556 1 V dxy
106 0.469120 1 V gxxxy 111 0.469120 1 V gxyyy
113 0.461071 1 V gxyzz 43 -0.263058 1 V dxy
Vector 35 Occ=0.000000D+00 E= 4.788427D-02
MO Center= -1.2D-14, -3.3D-14, -6.1D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.775813 1 V dxz 52 -1.772456 1 V dyz
56 -1.192868 1 V dxz 58 1.190613 1 V dyz
32 -1.067019 1 V dxz 34 1.065002 1 V dyz
38 -0.677740 1 V dxz 40 0.676459 1 V dyz
107 0.332034 1 V gxxxz 114 0.332034 1 V gxzzz
Vector 36 Occ=0.000000D+00 E= 4.788427D-02
MO Center= -2.1D-14, -2.5D-14, -8.5D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.772497 1 V dxz 52 1.775787 1 V dyz
56 -1.190641 1 V dxz 58 -1.192850 1 V dyz
32 -1.065027 1 V dxz 34 -1.067003 1 V dyz
38 -0.676474 1 V dxz 40 -0.677730 1 V dyz
107 0.331414 1 V gxxxz 114 0.331414 1 V gxzzz
Vector 37 Occ=0.000000D+00 E= 6.292217D-02
MO Center= -2.1D-13, 2.6D-13, -1.6D-13, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.409421 1 V s 7 6.776534 1 V s
54 -5.134253 1 V dxx 57 -5.134253 1 V dyy
59 -5.134253 1 V dzz 4 -3.234856 1 V s
30 -1.481865 1 V dxx 33 -1.481865 1 V dyy
35 -1.481865 1 V dzz 48 -1.427158 1 V dxx
Vector 38 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 1.6D-14, 1.7D-14, 1.4D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.387338 1 V pz 20 -3.627574 1 V pz
89 -1.406354 1 V fzzz 82 1.126116 1 V fxxz
87 1.126116 1 V fyyz 23 -0.218413 1 V pz
26 -0.217212 1 V pz 14 0.157579 1 V pz
Vector 39 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 1.1D-14, 1.9D-14, 2.2D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.108445 1 V px 16 -3.096177 1 V py
18 -2.570150 1 V px 19 2.560006 1 V py
80 -0.996408 1 V fxxx 86 0.992473 1 V fyyy
81 -0.794707 1 V fxxy 83 0.797860 1 V fxyy
85 0.797858 1 V fxzz 88 -0.794709 1 V fyzz
Vector 40 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 4.7D-15, 1.6D-14, 1.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.096175 1 V px 16 3.108449 1 V py
18 -2.560004 1 V px 19 -2.570153 1 V py
80 -0.992473 1 V fxxx 86 -0.996409 1 V fyyy
81 0.797861 1 V fxxy 83 0.794706 1 V fxyy
85 0.794708 1 V fxzz 88 0.797859 1 V fyzz
Vector 41 Occ=0.000000D+00 E= 2.201546D-01
MO Center= -1.7D-15, 3.7D-15, 2.8D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.427757 1 V fxyy 85 1.427755 1 V fxzz
81 1.354196 1 V fxxy 88 -1.354198 1 V fyzz
Vector 42 Occ=0.000000D+00 E= 2.201546D-01
MO Center= 3.8D-14, 3.7D-14, 2.6D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.427789 1 V fxxy 88 -1.427788 1 V fyzz
83 1.354159 1 V fxyy 85 -1.354161 1 V fxzz
Vector 43 Occ=0.000000D+00 E= 2.201546D-01
MO Center= 2.1D-14, 2.5D-14, 1.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.967800 1 V fxxz 87 -1.967800 1 V fyyz
Vector 44 Occ=0.000000D+00 E= 2.320318D-01
MO Center= 1.9D-14, 2.5D-14, 2.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.942250 1 V fxyz
Vector 45 Occ=0.000000D+00 E= 2.492383D-01
MO Center= 7.9D-13, -1.0D-11, -9.3D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 90.707939 1 V py 19 -75.536258 1 V py
81 -8.364414 1 V fxxy 88 -8.364414 1 V fyzz
86 -8.243289 1 V fyyy 15 -7.022865 1 V px
18 5.848231 1 V px 22 -4.549265 1 V py
25 -4.081919 1 V py 13 3.203303 1 V py
Vector 46 Occ=0.000000D+00 E= 2.492383D-01
MO Center= -1.9D-11, -1.5D-12, -2.4D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 90.704074 1 V px 18 -75.533040 1 V px
83 -8.364057 1 V fxyy 85 -8.364057 1 V fxzz
80 -8.242937 1 V fxxx 16 7.023799 1 V py
19 -5.849009 1 V py 21 -4.549071 1 V px
24 -4.081745 1 V px 12 3.203166 1 V px
Vector 47 Occ=0.000000D+00 E= 2.492383D-01
MO Center= 1.1D-13, -6.7D-14, -1.4D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 90.975519 1 V pz 20 -75.759083 1 V pz
82 -8.389088 1 V fxxz 87 -8.389088 1 V fyyz
89 -8.267606 1 V fzzz 23 -4.562685 1 V pz
26 -4.093961 1 V pz 14 3.212752 1 V pz
29 1.027157 1 V pz 15 -0.847902 1 V px
Vector 48 Occ=0.000000D+00 E= 2.595276D-01
MO Center= 1.6D-11, 1.1D-11, 1.3D-11, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.294281 1 V s 8 11.335650 1 V s
48 -7.343779 1 V dxx 51 -7.343779 1 V dyy
53 -7.343779 1 V dzz 54 -6.499694 1 V dxx
57 -6.499694 1 V dyy 59 -6.499694 1 V dzz
30 -3.052676 1 V dxx 33 -3.052676 1 V dyy
Vector 49 Occ=0.000000D+00 E= 3.990373D-01
MO Center= 5.5D-14, 2.6D-14, 1.4D-13, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.270280 1 V dzz 35 3.355544 1 V dzz
36 -2.139585 1 V dxx 39 -2.130695 1 V dyy
108 1.827592 1 V gxxyy 119 -1.798304 1 V gzzzz
30 -1.681265 1 V dxx 33 -1.674279 1 V dyy
53 -1.521641 1 V dzz 47 1.109232 1 V dzz
Vector 50 Occ=0.000000D+00 E= 3.990373D-01
MO Center= 1.2D-13, 7.0D-14, 2.9D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.695605 1 V dxx 39 -3.700738 1 V dyy
30 2.903969 1 V dxx 33 -2.908003 1 V dyy
110 -1.583840 1 V gxxzz 117 1.581643 1 V gyyzz
105 -1.556296 1 V gxxxx 115 1.558458 1 V gyyyy
48 -1.316865 1 V dxx 51 1.318694 1 V dyy
Vector 51 Occ=0.000000D+00 E= 4.178929D-01
MO Center= 6.3D-14, 1.0D-13, 4.6D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.472466 1 V dxy 31 5.830257 1 V dxy
113 -3.206775 1 V gxyzz 106 -3.175006 1 V gxxxy
111 -3.175006 1 V gxyyy 49 -2.594512 1 V dxy
43 1.950138 1 V dxy 55 0.831006 1 V dxy
91 -0.639483 1 V gxxxy 96 -0.639483 1 V gxyyy
Vector 52 Occ=0.000000D+00 E= 4.178929D-01
MO Center= -5.8D-15, 1.2D-14, 1.2D-13, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.319098 1 V dxz 40 -5.249063 1 V dyz
32 4.150131 1 V dxz 34 -4.095486 1 V dyz
112 -2.282667 1 V gxyyz 107 -2.260053 1 V gxxxz
109 2.252611 1 V gxxyz 114 -2.260053 1 V gxzzz
116 2.230295 1 V gyyyz 118 2.230295 1 V gyzzz
Vector 53 Occ=0.000000D+00 E= 4.178929D-01
MO Center= 7.3D-14, 7.4D-14, 9.4D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.318385 1 V dyz 38 5.250040 1 V dxz
34 4.149574 1 V dyz 32 4.096249 1 V dxz
109 -2.282360 1 V gxxyz 112 -2.253031 1 V gxyyz
116 -2.259749 1 V gyyyz 118 -2.259749 1 V gyzzz
107 -2.230710 1 V gxxxz 114 -2.230710 1 V gxzzz
Vector 54 Occ=0.000000D+00 E= 6.325913D-01
MO Center= -3.0D-11, -8.4D-12, -2.2D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.258546 1 V s 4 18.883461 1 V s
48 -13.732300 1 V dxx 51 -13.732300 1 V dyy
53 -13.732300 1 V dzz 5 -10.536999 1 V s
8 7.329646 1 V s 54 -4.732739 1 V dxx
57 -4.732739 1 V dyy 59 -4.732739 1 V dzz
Vector 55 Occ=0.000000D+00 E= 6.703883D-01
MO Center= -3.0D-13, 2.0D-12, -2.5D-13, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 82.087301 1 V py 19 -60.044476 1 V py
81 -12.550793 1 V fxxy 86 -12.570198 1 V fyyy
88 -12.550793 1 V fyzz 15 -10.969301 1 V px
17 -8.190363 1 V pz 18 8.023725 1 V px
20 5.991013 1 V pz 13 4.742357 1 V py
Vector 56 Occ=0.000000D+00 E= 6.703883D-01
MO Center= 3.5D-12, 3.0D-12, 2.6D-11, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 81.934060 1 V pz 20 -59.932385 1 V pz
82 -12.527363 1 V fxxz 87 -12.527363 1 V fyyz
89 -12.546732 1 V fzzz 15 10.939484 1 V px
16 9.636913 1 V py 18 -8.001915 1 V px
19 -7.049122 1 V py 14 4.733503 1 V pz
Vector 57 Occ=0.000000D+00 E= 6.703883D-01
MO Center= 2.7D-11, 3.1D-12, -4.0D-12, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 81.766342 1 V px 18 -59.809704 1 V px
80 -12.521049 1 V fxxx 83 -12.501719 1 V fxyy
85 -12.501719 1 V fxzz 17 -12.060695 1 V pz
16 9.723040 1 V py 20 8.822048 1 V pz
19 -7.112122 1 V py 12 4.723814 1 V px
Vector 58 Occ=0.000000D+00 E= 1.164142D+00
MO Center= -7.7D-14, -8.6D-14, -3.7D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.627375 1 V fxxz 77 1.627375 1 V fyyz
79 -1.200688 1 V fzzz 82 -1.039440 1 V fxxz
87 -1.039440 1 V fyyz 17 0.647951 1 V pz
89 0.315708 1 V fzzz 20 -0.211715 1 V pz
Vector 59 Occ=0.000000D+00 E= 1.164142D+00
MO Center= -2.2D-13, -2.4D-13, -1.1D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.151387 1 V fxxy 73 -1.150069 1 V fxyy
75 -1.150066 1 V fxzz 78 1.151390 1 V fyzz
70 0.848528 1 V fxxx 76 -0.849502 1 V fyyy
81 -0.735417 1 V fxxy 83 0.734574 1 V fxyy
85 0.734573 1 V fxzz 88 -0.735418 1 V fyzz
Vector 60 Occ=0.000000D+00 E= 1.164142D+00
MO Center= -1.4D-13, -1.7D-13, -1.0D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.150070 1 V fxxy 73 1.151386 1 V fxyy
75 1.151389 1 V fxzz 78 1.150067 1 V fyzz
70 -0.849502 1 V fxxx 76 -0.848528 1 V fyyy
81 -0.734574 1 V fxxy 83 -0.735416 1 V fxyy
85 -0.735418 1 V fxzz 88 -0.734573 1 V fyzz
Vector 61 Occ=0.000000D+00 E= 1.172517D+00
MO Center= -5.6D-14, -8.8D-14, -1.7D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.560418 1 V fxyy 75 1.560416 1 V fxzz
71 1.537101 1 V fxxy 78 -1.537103 1 V fyzz
83 0.743237 1 V fxyy 85 -0.743236 1 V fxzz
81 -0.732132 1 V fxxy 88 0.732132 1 V fyzz
Vector 62 Occ=0.000000D+00 E= 1.172517D+00
MO Center= -2.7D-13, -2.8D-13, -1.7D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.560969 1 V fxxy 78 -1.560967 1 V fyzz
73 1.536365 1 V fxyy 75 -1.536367 1 V fxzz
81 -0.743500 1 V fxxy 88 0.743499 1 V fyzz
83 -0.731781 1 V fxyy 85 0.731782 1 V fxzz
Vector 63 Occ=0.000000D+00 E= 1.172517D+00
MO Center= -1.2D-13, -1.4D-13, -2.5D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.189817 1 V fxxz 77 -2.189817 1 V fyyz
82 -1.043025 1 V fxxz 87 1.043024 1 V fyyz
Vector 64 Occ=0.000000D+00 E= 1.190528D+00
MO Center= -2.0D-13, -2.2D-13, -2.5D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.381288 1 V fxyz 84 -2.074525 1 V fxyz
64 0.177514 1 V fxyz
Vector 65 Occ=0.000000D+00 E= 1.197186D+00
MO Center= 2.0D-13, 2.1D-13, 3.6D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.488574 1 V dzz 41 5.364391 1 V dzz
119 -3.831864 1 V gzzzz 108 3.714734 1 V gxxyy
30 -2.747395 1 V dxx 33 -2.741178 1 V dyy
36 -2.685234 1 V dxx 39 -2.679157 1 V dyy
105 1.918102 1 V gxxxx 115 1.913762 1 V gyyyy
Vector 66 Occ=0.000000D+00 E= 1.197186D+00
MO Center= 2.9D-13, 2.4D-13, 2.0D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 4.751449 1 V dxx 33 -4.755039 1 V dyy
36 4.643945 1 V dxx 39 -4.647453 1 V dyy
105 -3.317239 1 V gxxxx 115 3.319745 1 V gyyyy
110 -3.218268 1 V gxxzz 117 3.215839 1 V gyyzz
42 1.309586 1 V dxx 45 -1.310575 1 V dyy
Vector 67 Occ=0.000000D+00 E= 1.216804D+00
MO Center= 2.0D-13, 2.3D-13, 2.2D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.422948 1 V dxy 37 9.165547 1 V dxy
106 -6.569290 1 V gxxxy 111 -6.569290 1 V gxyyy
113 -6.444796 1 V gxyzz 43 2.571488 1 V dxy
49 -1.714218 1 V dxy 98 -1.059852 1 V gxyzz
91 -1.053419 1 V gxxxy 96 -1.053419 1 V gxyyy
Vector 68 Occ=0.000000D+00 E= 1.216804D+00
MO Center= 7.2D-14, 1.3D-13, 2.8D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 6.905484 1 V dxz 38 6.716851 1 V dxz
34 -6.443528 1 V dyz 40 -6.267515 1 V dyz
107 -4.814218 1 V gxxxz 114 -4.814218 1 V gxzzz
112 -4.722984 1 V gxyyz 116 4.492162 1 V gyyyz
118 4.492162 1 V gyzzz 109 4.407031 1 V gxxyz
Vector 69 Occ=0.000000D+00 E= 1.216804D+00
MO Center= 2.4D-13, 2.5D-13, 2.3D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 6.877509 1 V dyz 40 6.689640 1 V dyz
32 6.494604 1 V dxz 38 6.317195 1 V dxz
116 -4.794715 1 V gyyyz 118 -4.794715 1 V gyzzz
109 -4.703851 1 V gxxyz 107 -4.527770 1 V gxxxz
114 -4.527770 1 V gxzzz 112 -4.441965 1 V gxyyz
Vector 70 Occ=0.000000D+00 E= 1.418668D+00
MO Center= 1.7D-14, 2.0D-14, 5.9D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.161430 1 V gxxxz 114 -2.161430 1 V gxzzz
116 -2.167568 1 V gyyyz 118 2.167569 1 V gyzzz
92 -0.168864 1 V gxxxz 99 0.168864 1 V gxzzz
101 0.169344 1 V gyyyz 103 -0.169344 1 V gyzzz
Vector 71 Occ=0.000000D+00 E= 1.418668D+00
MO Center= 2.8D-14, 2.9D-14, 5.9D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.167600 1 V gxxxz 114 -2.167601 1 V gxzzz
116 2.161390 1 V gyyyz 118 -2.161389 1 V gyzzz
92 -0.169346 1 V gxxxz 99 0.169346 1 V gxzzz
101 -0.168861 1 V gyyyz 103 0.168861 1 V gyzzz
Vector 72 Occ=0.000000D+00 E= 1.418668D+00
MO Center= 4.5D-14, 4.9D-14, -5.3D-17, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.061038 1 V gxxxy 111 -3.061039 1 V gxyyy
91 -0.239147 1 V gxxxy 96 0.239147 1 V gxyyy
Vector 73 Occ=0.000000D+00 E= 1.419462D+00
MO Center= 3.5D-14, 3.3D-14, 4.2D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.406016 1 V gxxyy 110 2.406017 1 V gxxzz
117 2.406017 1 V gyyzz 4 1.351634 1 V s
7 1.125559 1 V s 48 -0.884659 1 V dxx
51 -0.884659 1 V dyy 53 -0.884659 1 V dzz
105 -0.769522 1 V gxxxx 115 -0.769522 1 V gyyyy
Vector 74 Occ=0.000000D+00 E= 1.425037D+00
MO Center= 3.5D-14, 4.0D-14, 2.5D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.089875 1 V gxxyy 110 -2.044812 1 V gxxzz
117 -2.045063 1 V gyyzz 119 0.584372 1 V gzzzz
93 -0.298804 1 V gxxyy 105 -0.292204 1 V gxxxx
115 -0.292168 1 V gyyyy
Vector 75 Occ=0.000000D+00 E= 1.425037D+00
MO Center= 2.5D-14, 2.7D-14, 5.5D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.542008 1 V gxxzz 117 -3.541863 1 V gyyzz
105 -0.506070 1 V gxxxx 115 0.506091 1 V gyyyy
95 -0.258777 1 V gxxzz 102 0.258767 1 V gyyzz
Vector 76 Occ=0.000000D+00 E= 1.435184D+00
MO Center= 2.4D-14, 2.7D-14, 5.8D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 7.031464 1 V gxyzz 106 -1.066012 1 V gxxxy
111 -1.066012 1 V gxyyy 98 -0.528187 1 V gxyzz
Vector 77 Occ=0.000000D+00 E= 1.435184D+00
MO Center= 1.9D-14, 2.4D-14, 3.1D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -4.985380 1 V gxyyz 109 4.958948 1 V gxxyz
107 0.755815 1 V gxxxz 114 0.755812 1 V gxzzz
116 -0.751805 1 V gyyyz 118 -0.751807 1 V gyzzz
97 0.374490 1 V gxyyz 94 -0.372504 1 V gxxyz
Vector 78 Occ=0.000000D+00 E= 1.435184D+00
MO Center= 4.9D-14, 5.2D-14, 3.2D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.985013 1 V gxxyz 112 4.959414 1 V gxyyz
116 -0.755759 1 V gyyyz 118 -0.755757 1 V gyzzz
107 -0.751875 1 V gxxxz 114 -0.751878 1 V gxzzz
94 -0.374462 1 V gxxyz 97 -0.372539 1 V gxyyz
Vector 79 Occ=0.000000D+00 E= 1.453562D+00
MO Center= 2.1D-12, 2.4D-13, 1.5D-12, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.420969 1 V s 7 19.739456 1 V s
48 -15.797041 1 V dxx 51 -15.797041 1 V dyy
53 -15.797041 1 V dzz 36 -11.606993 1 V dxx
39 -11.606993 1 V dyy 41 -11.606993 1 V dzz
6 -11.458215 1 V s 5 -9.675193 1 V s
Vector 80 Occ=0.000000D+00 E= 1.574297D+00
MO Center= -1.1D-14, -7.5D-15, -2.5D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 19.387450 1 V pz 82 -10.071237 1 V fxxz
87 -10.071237 1 V fyyz 89 -10.084448 1 V fzzz
14 6.031577 1 V pz 72 -4.903955 1 V fxxz
77 -4.903955 1 V fyyz 79 -4.877661 1 V fzzz
23 -2.391380 1 V pz 26 -1.705039 1 V pz
Vector 81 Occ=0.000000D+00 E= 1.574297D+00
MO Center= -3.1D-13, 3.2D-13, -2.9D-15, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -14.281405 1 V py 18 13.113607 1 V px
81 7.418790 1 V fxxy 86 7.428522 1 V fyyy
88 7.418790 1 V fyzz 80 -6.821088 1 V fxxx
83 -6.812152 1 V fxyy 85 -6.812152 1 V fxzz
13 -4.443049 1 V py 12 4.079739 1 V px
Vector 82 Occ=0.000000D+00 E= 1.574297D+00
MO Center= -1.4D-13, -1.3D-13, -6.8D-15, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.279604 1 V px 19 13.115825 1 V py
80 -7.427585 1 V fxxx 83 -7.417854 1 V fxyy
85 -7.417854 1 V fxzz 81 -6.813304 1 V fxxy
86 -6.822241 1 V fyyy 88 -6.813304 1 V fyzz
12 4.442489 1 V px 13 4.080429 1 V py
Vector 83 Occ=0.000000D+00 E= 2.745705D+00
MO Center= -6.6D-13, -2.0D-13, -5.2D-13, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 35.209706 1 V s 5 -23.572453 1 V s
48 -18.078603 1 V dxx 51 -18.078603 1 V dyy
53 -18.078603 1 V dzz 7 17.062786 1 V s
36 -12.260281 1 V dxx 39 -12.260281 1 V dyy
41 -12.260281 1 V dzz 30 -8.046195 1 V dxx
Vector 84 Occ=0.000000D+00 E= 3.275077D+00
MO Center= -1.2D-14, -1.3D-14, -6.7D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.640586 1 V dzz 35 2.563008 1 V dzz
108 2.541520 1 V gxxyy 119 -2.537729 1 V gzzzz
36 -1.320634 1 V dxx 39 -1.319952 1 V dyy
30 -1.281835 1 V dxx 33 -1.281173 1 V dyy
105 1.269192 1 V gxxxx 110 -1.270432 1 V gxxzz
Vector 85 Occ=0.000000D+00 E= 3.275077D+00
MO Center= -2.8D-14, -5.2D-14, -5.8D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.286618 1 V dxx 39 -2.287012 1 V dyy
30 2.219439 1 V dxx 33 -2.219821 1 V dyy
105 -2.197548 1 V gxxxx 110 -2.201210 1 V gxxzz
115 2.197927 1 V gyyyy 117 2.200831 1 V gyyzz
42 -0.457915 1 V dxx 45 0.457994 1 V dyy
Vector 86 Occ=0.000000D+00 E= 3.292065D+00
MO Center= 1.9D-15, -2.7D-15, -5.2D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -3.261456 1 V dyz 38 3.175520 1 V dxz
34 -3.150275 1 V dyz 109 3.129387 1 V gxxyz
116 3.132720 1 V gyyyz 118 3.132720 1 V gyzzz
32 3.067268 1 V dxz 107 -3.050176 1 V gxxxz
112 -3.046930 1 V gxyyz 114 -3.050176 1 V gxzzz
Vector 87 Occ=0.000000D+00 E= 3.292065D+00
MO Center= -5.1D-14, -5.0D-14, -5.9D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.267387 1 V dxz 32 3.156003 1 V dxz
40 3.169445 1 V dyz 107 -3.138417 1 V gxxxz
112 -3.135077 1 V gxyyz 114 -3.138417 1 V gxzzz
34 3.061400 1 V dyz 109 -3.041102 1 V gxxyz
116 -3.044341 1 V gyyyz 118 -3.044341 1 V gyzzz
Vector 88 Occ=0.000000D+00 E= 3.292065D+00
MO Center= -3.9D-14, -4.5D-14, 1.9D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.547797 1 V dxy 31 4.392765 1 V dxy
106 -4.368287 1 V gxxxy 111 -4.368287 1 V gxyyy
113 -4.363639 1 V gxyzz 43 -0.911293 1 V dxy
49 -0.671541 1 V dxy 40 -0.277993 1 V dyz
34 -0.268517 1 V dyz 109 0.266736 1 V gxxyz
Vector 89 Occ=0.000000D+00 E= 3.472561D+00
MO Center= 5.7D-14, 5.4D-14, 6.9D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 28.500680 1 V pz 20 -10.974571 1 V pz
14 7.507544 1 V pz 72 -7.324377 1 V fxxz
77 -7.324377 1 V fyyz 79 -7.323870 1 V fzzz
82 -6.850077 1 V fxxz 87 -6.850077 1 V fyyz
89 -6.850290 1 V fzzz 23 2.665000 1 V pz
Vector 90 Occ=0.000000D+00 E= 3.472561D+00
MO Center= 2.3D-13, -1.9D-13, 5.2D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.455528 1 V py 15 -17.553552 1 V px
19 -8.646804 1 V py 18 6.759232 1 V px
13 5.915153 1 V py 71 -5.770836 1 V fxxy
76 -5.770437 1 V fyyy 78 -5.770836 1 V fyzz
81 -5.397138 1 V fxxy 86 -5.397306 1 V fyyy
Vector 91 Occ=0.000000D+00 E= 3.472561D+00
MO Center= 6.4D-13, 5.3D-13, 5.1D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 22.453558 1 V px 16 17.555553 1 V py
18 -8.646045 1 V px 19 -6.760002 1 V py
12 5.914633 1 V px 70 -5.769930 1 V fxxx
73 -5.770330 1 V fxyy 75 -5.770330 1 V fxzz
80 -5.396832 1 V fxxx 83 -5.396664 1 V fxyy
Vector 92 Occ=0.000000D+00 E= 4.688019D+00
MO Center= -3.0D-14, -3.0D-14, -4.5D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.392618 1 V fxyy 65 -1.392624 1 V fxzz
62 -1.260752 1 V fxxz 67 1.260758 1 V fyyz
61 -0.873688 1 V fxxy 68 0.873690 1 V fyzz
73 -0.632799 1 V fxyy 75 0.632802 1 V fxzz
72 0.572880 1 V fxxz 77 -0.572883 1 V fyyz
Vector 93 Occ=0.000000D+00 E= 4.688019D+00
MO Center= -2.2D-14, -1.9D-14, -2.5D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.481819 1 V fxxy 68 -1.481819 1 V fyzz
62 -1.406527 1 V fxxz 67 1.406526 1 V fyyz
71 -0.673332 1 V fxxy 78 0.673332 1 V fyzz
72 0.639119 1 V fxxz 77 -0.639119 1 V fyyz
63 -0.343699 1 V fxyy 65 0.343690 1 V fxzz
Vector 94 Occ=0.000000D+00 E= 4.688019D+00
MO Center= -2.8D-14, -4.0D-14, -3.4D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.494896 1 V fxyy 65 -1.494893 1 V fxzz
61 1.154604 1 V fxxy 68 -1.154603 1 V fyzz
62 0.851127 1 V fxxz 67 -0.851118 1 V fyyz
73 -0.679274 1 V fxyy 75 0.679273 1 V fxzz
71 -0.524647 1 V fxxy 78 0.524646 1 V fyzz
Vector 95 Occ=0.000000D+00 E= 4.690534D+00
MO Center= -2.3D-14, -2.6D-14, -4.7D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.608048 1 V fxxz 67 1.608048 1 V fyyz
69 -1.066503 1 V fzzz 72 -0.732136 1 V fxxz
77 -0.732135 1 V fyyz 79 0.482826 1 V fzzz
82 0.260765 1 V fxxz 87 0.260765 1 V fyyz
89 -0.177347 1 V fzzz
Vector 96 Occ=0.000000D+00 E= 4.690534D+00
MO Center= -2.6D-14, -3.0D-14, -3.0D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.140911 1 V fxyy 65 1.140913 1 V fxzz
61 1.133244 1 V fxxy 68 1.133242 1 V fyzz
60 -0.756686 1 V fxxx 66 -0.751599 1 V fyyy
73 -0.519451 1 V fxyy 75 -0.519452 1 V fxzz
71 -0.515960 1 V fxxy 78 -0.515959 1 V fyzz
Vector 97 Occ=0.000000D+00 E= 4.690534D+00
MO Center= -3.2D-14, -3.5D-14, -3.0D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.140950 1 V fxxy 68 1.140952 1 V fyzz
63 -1.133199 1 V fxyy 65 -1.133197 1 V fxzz
66 -0.756711 1 V fyyy 60 0.751569 1 V fxxx
71 -0.519468 1 V fxxy 78 -0.519469 1 V fyzz
73 0.515939 1 V fxyy 75 0.515938 1 V fxzz
Vector 98 Occ=0.000000D+00 E= 4.691242D+00
MO Center= -2.6D-14, -2.9D-14, -3.5D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.143569 1 V fxyz 74 -1.882196 1 V fxyz
84 0.678830 1 V fxyz
Vector 99 Occ=0.000000D+00 E= 4.972468D+00
MO Center= 1.2D-14, 1.5D-14, 4.7D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.350397 1 V gxxxz 99 -2.350397 1 V gxzzz
101 -2.356298 1 V gyyyz 103 2.356299 1 V gyzzz
107 -0.937829 1 V gxxxz 114 0.937829 1 V gxzzz
116 0.940183 1 V gyyyz 118 -0.940184 1 V gyzzz
Vector 100 Occ=0.000000D+00 E= 4.972468D+00
MO Center= 2.3D-14, 2.4D-14, 4.7D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.356308 1 V gxxxz 99 -2.356309 1 V gxzzz
101 2.350384 1 V gyyyz 103 -2.350384 1 V gyzzz
107 -0.940188 1 V gxxxz 114 0.940188 1 V gxzzz
116 -0.937824 1 V gyyyz 118 0.937824 1 V gyzzz
Vector 101 Occ=0.000000D+00 E= 4.972468D+00
MO Center= 3.5D-14, 3.9D-14, -2.8D-17, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.328129 1 V gxxxy 96 -3.328130 1 V gxyyy
106 -1.327953 1 V gxxxy 111 1.327953 1 V gxyyy
Vector 102 Occ=0.000000D+00 E= 4.974632D+00
MO Center= 1.9D-14, 2.2D-14, 3.9D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.773181 1 V gxxzz 102 -3.773001 1 V gyyzz
110 -1.506623 1 V gxxzz 117 1.506552 1 V gyyzz
90 -0.629621 1 V gxxxx 100 0.629651 1 V gyyyy
105 0.250195 1 V gxxxx 115 -0.250207 1 V gyyyy
Vector 103 Occ=0.000000D+00 E= 4.974632D+00
MO Center= 2.7D-14, 3.0D-14, 2.2D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.356790 1 V gxxyy 95 -2.178240 1 V gxxzz
102 -2.178551 1 V gyyzz 108 -1.739657 1 V gxxyy
110 0.869767 1 V gxxzz 117 0.869891 1 V gyyzz
104 0.727041 1 V gzzzz 90 -0.363546 1 V gxxxx
100 -0.363494 1 V gyyyy 119 -0.288907 1 V gzzzz
Vector 104 Occ=0.000000D+00 E= 4.977020D+00
MO Center= 2.1D-14, 2.2D-14, 4.1D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.542463 1 V gxyzz 113 -3.017437 1 V gxyzz
91 -1.260502 1 V gxxxy 96 -1.260502 1 V gxyyy
106 0.494253 1 V gxxxy 111 0.494253 1 V gxyyy
94 0.175766 1 V gxxyz
Vector 105 Occ=0.000000D+00 E= 4.977020D+00
MO Center= 1.6D-14, 2.0D-14, 2.7D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.367701 1 V gxyyz 94 5.300001 1 V gxxyz
112 2.147402 1 V gxyyz 109 -2.120318 1 V gxxyz
92 0.897056 1 V gxxxz 99 0.897053 1 V gxzzz
101 -0.885739 1 V gyyyz 103 -0.885741 1 V gyzzz
107 -0.351743 1 V gxxxz 114 -0.351742 1 V gxzzz
Vector 106 Occ=0.000000D+00 E= 4.977020D+00
MO Center= 3.4D-14, 3.7D-14, 2.6D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.366461 1 V gxxyz 97 5.301644 1 V gxyyz
109 -2.146906 1 V gxxyz 112 -2.120975 1 V gxyyz
101 -0.896848 1 V gyyyz 103 -0.896846 1 V gyzzz
92 -0.886013 1 V gxxxz 99 -0.886016 1 V gxzzz
116 0.351661 1 V gyyyz 118 0.351660 1 V gyzzz
Vector 107 Occ=0.000000D+00 E= 4.980184D+00
MO Center= 2.2D-14, 2.5D-14, 3.0D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.775626 1 V gxxyy 95 2.775625 1 V gxxzz
102 2.775625 1 V gyyzz 4 2.077957 1 V s
5 -1.536360 1 V s 6 0.812481 1 V s
90 -0.758756 1 V gxxxx 100 -0.758756 1 V gyyyy
104 -0.758756 1 V gzzzz 108 -0.649549 1 V gxxyy
Vector 108 Occ=0.000000D+00 E= 5.153200D+00
MO Center= -3.0D-14, -5.7D-15, -1.8D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 50.509912 1 V s 5 -46.948843 1 V s
48 -18.112767 1 V dxx 51 -18.112767 1 V dyy
53 -18.112767 1 V dzz 6 15.617322 1 V s
7 12.212360 1 V s 108 10.260320 1 V gxxyy
110 10.260320 1 V gxxzz 117 10.260320 1 V gyyzz
Vector 109 Occ=0.000000D+00 E= 8.815147D+00
MO Center= 2.8D-15, -2.4D-15, 7.9D-14, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.809382 1 V pz 20 -12.677077 1 V pz
14 7.936587 1 V pz 72 -4.436867 1 V fxxz
77 -4.436867 1 V fyyz 79 -4.435623 1 V fzzz
82 -3.421186 1 V fxxz 87 -3.421186 1 V fyyz
89 -3.421531 1 V fzzz 62 -2.813883 1 V fxxz
Vector 110 Occ=0.000000D+00 E= 8.815147D+00
MO Center= 3.0D-14, -3.7D-14, -4.2D-15, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.320207 1 V py 15 -14.481839 1 V px
19 -9.486400 1 V py 18 8.417817 1 V px
13 5.939038 1 V py 12 -5.270043 1 V px
71 -3.320158 1 V fxxy 76 -3.319227 1 V fyyy
78 -3.320158 1 V fyzz 70 2.945337 1 V fxxx
Vector 111 Occ=0.000000D+00 E= 8.815147D+00
MO Center= 6.8D-14, 6.3D-14, -5.0D-15, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 16.307461 1 V px 16 14.498293 1 V py
18 -9.478991 1 V px 19 -8.427381 1 V py
12 5.934399 1 V px 13 5.276030 1 V py
70 -3.316635 1 V fxxx 73 -3.317565 1 V fxyy
75 -3.317565 1 V fxzz 71 -2.949510 1 V fxxy
Vector 112 Occ=0.000000D+00 E= 1.012123D+01
MO Center= 3.6D-16, 5.5D-16, 5.1D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.122773 1 V dzz 93 6.125584 1 V gxxyy
104 -6.124651 1 V gzzzz 47 -6.074102 1 V dzz
30 -4.568116 1 V dxx 33 -4.554658 1 V dyy
108 4.497778 1 V gxxyy 119 -4.498818 1 V gzzzz
90 3.066843 1 V gxxxx 95 -3.058274 1 V gxxzz
Vector 113 Occ=0.000000D+00 E= 1.012123D+01
MO Center= 5.0D-15, -7.5D-16, -5.2D-18, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 7.896668 1 V dxx 33 -7.904438 1 V dyy
90 -5.301495 1 V gxxxx 95 -5.307520 1 V gxxzz
100 5.306712 1 V gyyyy 102 5.302303 1 V gyyzz
42 -5.257740 1 V dxx 45 5.262913 1 V dyy
105 -3.894175 1 V gxxxx 110 -3.897105 1 V gxxzz
Vector 114 Occ=0.000000D+00 E= 1.012298D+01
MO Center= -7.3D-16, 8.2D-16, 3.7D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 11.160359 1 V dxz 34 -11.164757 1 V dyz
92 -7.493618 1 V gxxxz 94 7.498610 1 V gxxyz
97 -7.495656 1 V gxyyz 99 -7.493618 1 V gxzzz
101 7.496571 1 V gyyyz 103 7.496571 1 V gyzzz
44 -7.433799 1 V dxz 46 7.436729 1 V dyz
Vector 115 Occ=0.000000D+00 E= 1.012298D+01
MO Center= 1.9D-15, 1.8D-15, 3.5D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 11.181121 1 V dxz 34 11.143656 1 V dyz
92 -7.507559 1 V gxxxz 97 -7.509601 1 V gxyyz
99 -7.507559 1 V gxzzz 44 -7.447629 1 V dxz
94 -7.484438 1 V gxxyz 101 -7.482403 1 V gyyyz
103 -7.482403 1 V gyzzz 46 -7.422674 1 V dyz
Vector 116 Occ=0.000000D+00 E= 1.012298D+01
MO Center= 3.2D-15, 2.5D-15, -1.8D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.774437 1 V dxy 91 -10.591739 1 V gxxxy
96 -10.591739 1 V gxyyy 98 -10.594619 1 V gxyzz
43 -10.507188 1 V dxy 106 -7.779757 1 V gxxxy
111 -7.779757 1 V gxyyy 113 -7.778180 1 V gxyzz
37 1.622779 1 V dxy 34 -0.859210 1 V dyz
Vector 117 Occ=0.000000D+00 E= 1.200800D+01
MO Center= -3.5D-14, -1.4D-14, -2.5D-14, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 27.224825 1 V s 5 -21.274412 1 V s
4 19.042996 1 V s 30 15.015192 1 V dxx
33 15.015192 1 V dyy 35 15.015192 1 V dzz
36 9.848661 1 V dxx 39 9.848661 1 V dyy
41 9.848661 1 V dzz 93 -8.492234 1 V gxxyy
Vector 118 Occ=0.000000D+00 E= 5.090175D+01
MO Center= 1.6D-14, 6.7D-15, 1.2D-14, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 45.051976 1 V s 4 40.932722 1 V s
30 28.579376 1 V dxx 33 28.579376 1 V dyy
35 28.579376 1 V dzz 2 -22.320324 1 V s
3 -22.360446 1 V s 5 -14.755280 1 V s
93 -10.961262 1 V gxxyy 95 -10.961262 1 V gxxzz
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 1
No. of electrons : 22
Alpha electrons : 11
Beta electrons : 11
Charge : 1
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: 119
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
Grid pruning is: on
Number of quadrature shells: 112
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 0.28 |
----------------------------------------
| WALL | 0.04 | 0.35 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -943.36642372 0.0D+00 0.00000 0.00000 0.00000 0.00000 228.8
ok ok ok ok
Warning ... line search gradient +ve 1.00000000000000
0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
V aug-cc-pVTZ 25 119 8s7p5d3f2g
The DFT is already converged
Total DFT energy = -943.366423722660
Line search:
step=-1.00 grad= 0.0D+00 hess= 0.0D+00 energy= -943.366424 mode=accept
new step=-1.00 predicted energy= -943.366424
--------
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 V 23.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
V 50.944000
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
V aug-cc-pVTZ 25 119 8s7p5d3f2g
The DFT is already converged
Total DFT energy = -943.366423722660
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 1
No. of electrons : 22
Alpha electrons : 11
Beta electrons : 11
Charge : 1
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: 119
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
Grid pruning is: on
Number of quadrature shells: 112
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 0.30 |
----------------------------------------
| WALL | 0.03 | 0.36 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -943.36642372 0.0D+00 0.00000 0.00000 0.00000 0.00000 233.3
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -943.36642372 0.0D+00 0.00000 0.00000 0.00000 0.00000 233.3
ok ok ok ok
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 V 23.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
V 50.944000
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Task times cpu: 53.5s wall: 55.4s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
V aug-cc-pVTZ 25 119 8s7p5d3f2g
The DFT is already converged
Total DFT energy = -943.366423722660
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-157402-perm/dft-pbe0-157402.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 234.2 date: Fri May 13 14:11:20 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -943.366423722973
One electron energy = -1291.361724937873
Coulomb energy = 381.924338753994
Exchange-Corr. energy = -33.929037539093
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 21.999999999887
Total iterative time = 5.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-2.247396D+01
MO Center= 5.3D-03, -1.6D-15, -1.9D-15, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.959898 1 V s 1 0.213607 1 V s
Vector 3 Occ=2.000000D+00 E=-1.894846D+01
MO Center= 5.3D-03, 2.5D-16, 2.5D-16, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.710240 1 V px 10 -0.704389 1 V py
Vector 4 Occ=2.000000D+00 E=-1.894846D+01
MO Center= 5.3D-03, 1.8D-15, 2.6D-16, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.710386 1 V py 9 0.704262 1 V px
Vector 5 Occ=2.000000D+00 E=-1.894846D+01
MO Center= 5.3D-03, 2.1D-16, 1.9D-15, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.000213 1 V pz
Vector 6 Occ=2.000000D+00 E=-2.816547D+00
MO Center= 5.3D-03, -3.0D-14, -3.5D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.711633 1 V s 4 -0.225607 1 V s
30 0.175385 1 V dxx 33 0.175385 1 V dyy
35 0.175385 1 V dzz 5 -0.171144 1 V s
Vector 7 Occ=2.000000D+00 E=-1.838030D+00
MO Center= 5.3D-03, 1.4D-14, 2.0D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.003281 1 V pz
Vector 8 Occ=2.000000D+00 E=-1.838030D+00
MO Center= 5.3D-03, -6.0D-15, 1.7D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.717170 1 V py 12 0.702102 1 V px
Vector 9 Occ=2.000000D+00 E=-1.838030D+00
MO Center= 5.3D-03, 3.7D-14, 1.5D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.716686 1 V px 13 0.702784 1 V py
Vector 10 Occ=2.000000D+00 E=-3.931775D-01
MO Center= 5.3D-03, 2.2D-14, 6.1D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.961882 1 V dzz 30 -0.480927 1 V dxx
33 -0.480955 1 V dyy
Vector 11 Occ=2.000000D+00 E=-3.931775D-01
MO Center= 5.3D-03, 4.2D-14, 1.5D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.833022 1 V dxx 33 -0.833006 1 V dyy
Vector 12 Occ=0.000000D+00 E=-3.044660D-01
MO Center= 5.3D-03, -2.2D-13, -2.6D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.688313 1 V s
Vector 13 Occ=0.000000D+00 E=-2.437927D-01
MO Center= 5.3D-03, -1.4D-14, -7.7D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.199323 1 V dyz 32 1.157164 1 V dxz
52 -0.193589 1 V dyz 50 0.186784 1 V dxz
Vector 14 Occ=0.000000D+00 E=-2.437927D-01
MO Center= 5.3D-03, -6.8D-14, -8.5D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.202747 1 V dxz 34 1.153447 1 V dyz
50 0.194142 1 V dxz 52 0.186184 1 V dyz
Vector 15 Occ=0.000000D+00 E=-2.437927D-01
MO Center= 5.3D-03, -6.9D-14, -9.9D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.663972 1 V dxy 49 0.268591 1 V dxy
37 0.183963 1 V dxy
Vector 16 Occ=0.000000D+00 E=-1.833901D-01
MO Center= 5.3D-03, -7.7D-14, -3.9D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.203578 1 V px 16 -1.204449 1 V py
18 -0.638923 1 V px 19 0.639386 1 V py
24 0.269751 1 V px 25 -0.269946 1 V py
Vector 17 Occ=0.000000D+00 E=-1.833901D-01
MO Center= 5.3D-03, 1.8D-13, -3.6D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.204441 1 V px 16 1.203590 1 V py
18 -0.639381 1 V px 19 -0.638929 1 V py
24 0.269945 1 V px 25 0.269754 1 V py
Vector 18 Occ=0.000000D+00 E=-1.833901D-01
MO Center= 5.3D-03, -2.7D-14, 1.7D-13, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.702727 1 V pz 20 -0.903898 1 V pz
26 0.381623 1 V pz
Vector 19 Occ=0.000000D+00 E=-9.159761D-02
MO Center= 5.3D-03, -7.2D-13, -1.0D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.508177 1 V s 4 -0.729975 1 V s
5 0.215410 1 V s
Vector 20 Occ=0.000000D+00 E=-6.841389D-02
MO Center= 5.3D-03, -1.1D-13, -1.0D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.702500 1 V dxx 57 -0.702531 1 V dyy
48 0.235582 1 V dxx 51 -0.235593 1 V dyy
30 -0.151247 1 V dxx 33 0.151253 1 V dyy
Vector 21 Occ=0.000000D+00 E=-6.841388D-02
MO Center= 5.3D-03, -2.8D-13, -6.7D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.811195 1 V dzz 54 -0.405624 1 V dxx
57 -0.405571 1 V dyy 53 0.272033 1 V dzz
35 -0.174649 1 V dzz
Vector 22 Occ=0.000000D+00 E=-6.270322D-02
MO Center= 5.3D-03, 2.4D-13, -2.2D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.883745 1 V px 28 -0.874145 1 V py
18 -0.657319 1 V px 19 0.650178 1 V py
15 0.556415 1 V px 16 -0.550370 1 V py
24 -0.279896 1 V px 25 0.276856 1 V py
Vector 23 Occ=0.000000D+00 E=-6.270322D-02
MO Center= 5.3D-03, -1.2D-12, -6.0D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.884776 1 V py 27 0.873524 1 V px
19 -0.658086 1 V py 18 -0.649717 1 V px
16 0.557064 1 V py 15 0.549980 1 V px
25 -0.280223 1 V py 24 -0.276659 1 V px
Vector 24 Occ=0.000000D+00 E=-6.270322D-02
MO Center= 5.3D-03, -1.3D-12, 1.6D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.242581 1 V pz 20 -0.924217 1 V pz
17 0.782342 1 V pz 26 -0.393545 1 V pz
89 -0.157377 1 V fzzz
Vector 25 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 5.3D-03, 2.0D-12, -1.6D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.515860 1 V dxy 31 -0.359603 1 V dxy
49 0.309062 1 V dxy
Vector 26 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 5.3D-03, -1.2D-13, 2.2D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.072457 1 V dxz 58 -1.071296 1 V dyz
32 -0.254416 1 V dxz 34 0.254140 1 V dyz
50 0.218659 1 V dxz 52 -0.218422 1 V dyz
Vector 27 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 5.3D-03, 1.5D-12, 5.9D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.071303 1 V dxz 58 1.072454 1 V dyz
32 -0.254142 1 V dxz 34 -0.254415 1 V dyz
50 0.218423 1 V dxz 52 0.218658 1 V dyz
Vector 28 Occ=0.000000D+00 E=-3.371847D-02
MO Center= 5.3D-03, 3.4D-13, -9.4D-13, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.414205 1 V s 54 -2.758190 1 V dxx
57 -2.758190 1 V dyy 59 -2.758190 1 V dzz
7 -2.325822 1 V s 48 -0.770086 1 V dxx
51 -0.770086 1 V dyy 53 -0.770086 1 V dzz
4 0.300360 1 V s 30 -0.259498 1 V dxx
Vector 29 Occ=0.000000D+00 E= 1.595929D-02
MO Center= 5.3D-03, -4.0D-13, 3.3D-14, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.898675 1 V py 19 -19.611717 1 V py
15 -9.047218 1 V px 18 7.126141 1 V px
25 -3.354187 1 V py 81 -2.090401 1 V fxxy
88 -2.090401 1 V fyzz 86 -2.062352 1 V fyyy
28 1.504610 1 V py 22 -1.231401 1 V py
Vector 30 Occ=0.000000D+00 E= 1.595929D-02
MO Center= 5.3D-03, -3.1D-14, 3.6D-14, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 24.898320 1 V px 18 -19.611438 1 V px
16 9.047440 1 V py 19 -7.126316 1 V py
24 -3.354139 1 V px 83 -2.090371 1 V fxyy
85 -2.090371 1 V fxzz 80 -2.062323 1 V fxxx
27 1.504589 1 V px 21 -1.231383 1 V px
Vector 31 Occ=0.000000D+00 E= 1.595929D-02
MO Center= 5.3D-03, 2.2D-15, 1.2D-12, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 26.491098 1 V pz 20 -20.866006 1 V pz
26 -3.568708 1 V pz 82 -2.224095 1 V fxxz
87 -2.224095 1 V fyyz 89 -2.194252 1 V fzzz
29 1.600840 1 V pz 23 -1.310156 1 V pz
14 1.113702 1 V pz
Vector 32 Occ=0.000000D+00 E= 3.639805D-02
MO Center= 5.3D-03, 4.8D-15, -5.6D-15, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.405652 1 V dzz 59 -1.019219 1 V dzz
35 -0.729795 1 V dzz 48 -0.702766 1 V dxx
51 -0.702887 1 V dyy 54 0.509566 1 V dxx
57 0.509654 1 V dyy 41 -0.457461 1 V dzz
30 0.364866 1 V dxx 33 0.364929 1 V dyy
Vector 33 Occ=0.000000D+00 E= 3.639805D-02
MO Center= 5.3D-03, 2.2D-14, -2.9D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.217366 1 V dxx 51 -1.217296 1 V dyy
54 -0.882695 1 V dxx 57 0.882644 1 V dyy
30 -0.632039 1 V dxx 33 0.632003 1 V dyy
36 -0.396184 1 V dxx 39 0.396161 1 V dyy
105 0.204696 1 V gxxxx 115 -0.204684 1 V gyyyy
Vector 34 Occ=0.000000D+00 E= 4.788426D-02
MO Center= 5.3D-03, -5.2D-14, -2.6D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.508987 1 V dxy 55 -1.685363 1 V dxy
31 -1.507556 1 V dxy 37 -0.957556 1 V dxy
106 0.469120 1 V gxxxy 111 0.469120 1 V gxyyy
113 0.461071 1 V gxyzz 43 -0.263058 1 V dxy
Vector 35 Occ=0.000000D+00 E= 4.788427D-02
MO Center= 5.3D-03, 1.1D-14, 5.2D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.776839 1 V dxz 52 -1.771428 1 V dyz
56 -1.193557 1 V dxz 58 1.189922 1 V dyz
32 -1.067636 1 V dxz 34 1.064384 1 V dyz
38 -0.678131 1 V dxz 40 0.676066 1 V dyz
107 0.332226 1 V gxxxz 114 0.332226 1 V gxzzz
Vector 36 Occ=0.000000D+00 E= 4.788427D-02
MO Center= 5.3D-03, 5.1D-15, -6.9D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.771469 1 V dxz 52 1.776812 1 V dyz
56 -1.189950 1 V dxz 58 -1.193539 1 V dyz
32 -1.064409 1 V dxz 34 -1.067620 1 V dyz
38 -0.676082 1 V dxz 40 -0.678121 1 V dyz
107 0.331222 1 V gxxxz 114 0.331222 1 V gxzzz
Vector 37 Occ=0.000000D+00 E= 6.292217D-02
MO Center= 5.3D-03, 1.8D-13, -3.3D-13, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.409421 1 V s 7 6.776535 1 V s
54 -5.134253 1 V dxx 57 -5.134253 1 V dyy
59 -5.134253 1 V dzz 4 -3.234856 1 V s
30 -1.481865 1 V dxx 33 -1.481865 1 V dyy
35 -1.481865 1 V dzz 48 -1.427158 1 V dxx
Vector 38 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 5.3D-03, 1.8D-14, 4.1D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.387338 1 V pz 20 -3.627574 1 V pz
89 -1.406354 1 V fzzz 82 1.126116 1 V fxxz
87 1.126116 1 V fyyz 23 -0.218413 1 V pz
26 -0.217212 1 V pz 14 0.157579 1 V pz
Vector 39 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 5.3D-03, 1.3D-14, 1.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.113388 1 V px 16 -3.091207 1 V py
18 -2.574237 1 V px 19 2.555897 1 V py
80 -0.997992 1 V fxxx 86 0.990880 1 V fyyy
83 0.799129 1 V fxyy 85 0.799126 1 V fxzz
81 -0.793431 1 V fxxy 88 -0.793433 1 V fyzz
Vector 40 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 5.3D-03, 7.1D-15, 1.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.113391 1 V py 15 3.091205 1 V px
19 -2.574240 1 V py 18 -2.555895 1 V px
86 -0.997993 1 V fyyy 80 -0.990880 1 V fxxx
81 0.799130 1 V fxxy 88 0.799127 1 V fyzz
83 0.793430 1 V fxyy 85 0.793433 1 V fxzz
Vector 41 Occ=0.000000D+00 E= 2.201546D-01
MO Center= 5.3D-03, 5.6D-15, 2.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.430185 1 V fxyy 85 1.430184 1 V fxzz
81 1.351631 1 V fxxy 88 -1.351633 1 V fyzz
Vector 42 Occ=0.000000D+00 E= 2.201546D-01
MO Center= 5.3D-03, 3.6D-14, 2.7D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.430218 1 V fxxy 88 -1.430216 1 V fyzz
83 1.351594 1 V fxyy 85 -1.351596 1 V fxzz
Vector 43 Occ=0.000000D+00 E= 2.201546D-01
MO Center= 5.3D-03, 2.5D-14, 1.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.967800 1 V fxxz 87 -1.967800 1 V fyyz
Vector 44 Occ=0.000000D+00 E= 2.320318D-01
MO Center= 5.3D-03, 2.4D-14, 2.6D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.942250 1 V fxyz
Vector 45 Occ=0.000000D+00 E= 2.492383D-01
MO Center= 5.3D-03, -3.1D-11, -4.4D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 90.596509 1 V py 19 -75.443466 1 V py
15 -8.338000 1 V px 81 -8.354138 1 V fxxy
88 -8.354138 1 V fyzz 86 -8.233162 1 V fyyy
18 6.943398 1 V px 22 -4.543677 1 V py
25 -4.076905 1 V py 13 3.199368 1 V py
Vector 46 Occ=0.000000D+00 E= 2.492383D-01
MO Center= 5.3D-03, -1.8D-12, -2.0D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 90.592014 1 V px 18 -75.439723 1 V px
16 8.338957 1 V py 83 -8.353724 1 V fxyy
85 -8.353724 1 V fxzz 80 -8.232754 1 V fxxx
19 -6.944195 1 V py 21 -4.543451 1 V px
24 -4.076703 1 V px 12 3.199209 1 V px
Vector 47 Occ=0.000000D+00 E= 2.492383D-01
MO Center= 5.3D-03, -1.9D-14, 1.2D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 90.974899 1 V pz 20 -75.758567 1 V pz
82 -8.389031 1 V fxxz 87 -8.389031 1 V fyyz
89 -8.267549 1 V fzzz 23 -4.562654 1 V pz
26 -4.093933 1 V pz 14 3.212730 1 V pz
29 1.027150 1 V pz 15 -0.912878 1 V px
Vector 48 Occ=0.000000D+00 E= 2.595276D-01
MO Center= 5.3D-03, 2.9D-11, -1.1D-11, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.294282 1 V s 8 11.335650 1 V s
48 -7.343779 1 V dxx 51 -7.343779 1 V dyy
53 -7.343779 1 V dzz 54 -6.499694 1 V dxx
57 -6.499694 1 V dyy 59 -6.499694 1 V dzz
30 -3.052676 1 V dxx 33 -3.052676 1 V dyy
Vector 49 Occ=0.000000D+00 E= 3.990373D-01
MO Center= 5.3D-03, 1.0D-14, 1.7D-13, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.270278 1 V dzz 35 3.355542 1 V dzz
36 -2.141068 1 V dxx 39 -2.129210 1 V dyy
108 1.827591 1 V gxxyy 119 -1.798303 1 V gzzzz
30 -1.682430 1 V dxx 33 -1.673112 1 V dyy
53 -1.521640 1 V dzz 47 1.109231 1 V dzz
Vector 50 Occ=0.000000D+00 E= 3.990373D-01
MO Center= 5.3D-03, 4.5D-14, 2.9D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.694746 1 V dxx 39 -3.701592 1 V dyy
30 2.903295 1 V dxx 33 -2.908674 1 V dyy
110 -1.584205 1 V gxxzz 117 1.581275 1 V gyyzz
105 -1.555934 1 V gxxxx 115 1.558818 1 V gyyyy
48 -1.316559 1 V dxx 51 1.318998 1 V dyy
Vector 51 Occ=0.000000D+00 E= 4.178929D-01
MO Center= 5.3D-03, 1.0D-13, 4.8D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.472468 1 V dxy 31 5.830259 1 V dxy
113 -3.206776 1 V gxyzz 106 -3.175007 1 V gxxxy
111 -3.175007 1 V gxyyy 49 -2.594513 1 V dxy
43 1.950139 1 V dxy 55 0.831006 1 V dxy
91 -0.639483 1 V gxxxy 96 -0.639483 1 V gxyyy
Vector 52 Occ=0.000000D+00 E= 4.178929D-01
MO Center= 5.3D-03, -1.7D-15, 9.1D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.305338 1 V dxz 40 -5.262968 1 V dyz
32 4.139394 1 V dxz 34 -4.106336 1 V dyz
112 -2.276761 1 V gxyyz 107 -2.254206 1 V gxxxz
109 2.258579 1 V gxxyz 114 -2.254206 1 V gxzzz
116 2.236203 1 V gyyyz 118 2.236203 1 V gyzzz
Vector 53 Occ=0.000000D+00 E= 4.178929D-01
MO Center= 5.3D-03, 7.1D-14, 9.6D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.304627 1 V dyz 38 5.263945 1 V dxz
34 4.138840 1 V dyz 32 4.107098 1 V dxz
109 -2.276456 1 V gxxyz 112 -2.258998 1 V gxyyz
116 -2.253904 1 V gyyyz 118 -2.253904 1 V gyzzz
107 -2.236618 1 V gxxxz 114 -2.236618 1 V gxzzz
Vector 54 Occ=0.000000D+00 E= 6.325913D-01
MO Center= 5.3D-03, -4.2D-11, 1.9D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.258545 1 V s 4 18.883460 1 V s
48 -13.732299 1 V dxx 51 -13.732299 1 V dyy
53 -13.732299 1 V dzz 5 -10.536998 1 V s
8 7.329645 1 V s 54 -4.732738 1 V dxx
57 -4.732738 1 V dyy 59 -4.732738 1 V dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V 0.010000 0.000000 0.000000 0.000000 -0.000000 -0.000000
atom: 1 xyz: 1(-) wall time: 245.7 date: Fri May 13 14:11:32 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -943.366423722973
One electron energy = -1291.361724937873
Coulomb energy = 381.924338753993
Exchange-Corr. energy = -33.929037539093
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 21.999999999887
Total iterative time = 5.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-2.247396D+01
MO Center= -5.3D-03, -1.2D-15, -1.9D-15, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.959898 1 V s 1 0.213607 1 V s
Vector 3 Occ=2.000000D+00 E=-1.894846D+01
MO Center= -5.3D-03, 5.3D-17, 2.6D-16, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.710167 1 V px 10 -0.704463 1 V py
Vector 4 Occ=2.000000D+00 E=-1.894846D+01
MO Center= -5.3D-03, 1.7D-15, 2.5D-16, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.710312 1 V py 9 0.704336 1 V px
Vector 5 Occ=2.000000D+00 E=-1.894846D+01
MO Center= -5.3D-03, 2.1D-16, 1.9D-15, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.000213 1 V pz
Vector 6 Occ=2.000000D+00 E=-2.816547D+00
MO Center= -5.3D-03, -3.0D-14, -3.5D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.711633 1 V s 4 -0.225607 1 V s
30 0.175385 1 V dxx 33 0.175385 1 V dyy
35 0.175385 1 V dzz 5 -0.171144 1 V s
Vector 7 Occ=2.000000D+00 E=-1.838030D+00
MO Center= -5.3D-03, 1.4D-14, 2.0D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.003282 1 V pz
Vector 8 Occ=2.000000D+00 E=-1.838030D+00
MO Center= -5.3D-03, -5.8D-15, 1.7D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.717208 1 V py 12 0.702063 1 V px
Vector 9 Occ=2.000000D+00 E=-1.838030D+00
MO Center= -5.3D-03, 3.6D-14, 1.5D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.716725 1 V px 13 0.702744 1 V py
Vector 10 Occ=2.000000D+00 E=-3.931775D-01
MO Center= -5.3D-03, 2.2D-14, 6.1D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.961882 1 V dzz 30 -0.480927 1 V dxx
33 -0.480955 1 V dyy
Vector 11 Occ=2.000000D+00 E=-3.931775D-01
MO Center= -5.3D-03, 4.1D-14, 1.5D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.833022 1 V dxx 33 -0.833006 1 V dyy
Vector 12 Occ=0.000000D+00 E=-3.044660D-01
MO Center= -5.3D-03, -2.3D-13, -2.6D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.688313 1 V s
Vector 13 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -5.3D-03, -1.4D-14, -7.6D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.199158 1 V dyz 32 1.157336 1 V dxz
52 -0.193563 1 V dyz 50 0.186812 1 V dxz
Vector 14 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -5.3D-03, -6.7D-14, -8.8D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.202582 1 V dxz 34 1.153618 1 V dyz
50 0.194115 1 V dxz 52 0.186212 1 V dyz
Vector 15 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -5.3D-03, -6.9D-14, -1.1D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.663971 1 V dxy 49 0.268591 1 V dxy
37 0.183963 1 V dxy
Vector 16 Occ=0.000000D+00 E=-1.833901D-01
MO Center= -5.3D-03, -7.3D-14, -4.4D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.204105 1 V px 16 -1.203922 1 V py
18 -0.639203 1 V px 19 0.639106 1 V py
24 0.269869 1 V px 25 -0.269828 1 V py
Vector 17 Occ=0.000000D+00 E=-1.833901D-01
MO Center= -5.3D-03, 1.9D-13, -3.1D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.203914 1 V px 16 1.204117 1 V py
18 -0.639102 1 V px 19 -0.639209 1 V py
24 0.269826 1 V px 25 0.269872 1 V py
Vector 18 Occ=0.000000D+00 E=-1.833901D-01
MO Center= -5.3D-03, -3.2D-14, 1.7D-13, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.702727 1 V pz 20 -0.903898 1 V pz
26 0.381623 1 V pz
Vector 19 Occ=0.000000D+00 E=-9.159761D-02
MO Center= -5.3D-03, -6.1D-13, -9.5D-13, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.508177 1 V s 4 -0.729975 1 V s
5 0.215410 1 V s
Vector 20 Occ=0.000000D+00 E=-6.841389D-02
MO Center= -5.3D-03, -3.8D-13, -9.8D-15, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.702498 1 V dxx 57 -0.702534 1 V dyy
48 0.235581 1 V dxx 51 -0.235593 1 V dyy
30 -0.151246 1 V dxx 33 0.151254 1 V dyy
Vector 21 Occ=0.000000D+00 E=-6.841388D-02
MO Center= -5.3D-03, -1.4D-13, -7.5D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.811195 1 V dzz 54 -0.405628 1 V dxx
57 -0.405567 1 V dyy 53 0.272033 1 V dzz
35 -0.174649 1 V dzz
Vector 22 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -5.3D-03, 6.8D-13, -3.6D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.883318 1 V px 28 -0.874575 1 V py
18 -0.657001 1 V px 19 0.650498 1 V py
15 0.556146 1 V px 16 -0.550641 1 V py
24 -0.279761 1 V px 25 0.276992 1 V py
Vector 23 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -5.3D-03, -3.4D-12, -3.7D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.884350 1 V py 27 0.873959 1 V px
19 -0.657769 1 V py 18 -0.650040 1 V px
16 0.556796 1 V py 15 0.550253 1 V px
25 -0.280088 1 V py 24 -0.276797 1 V px
Vector 24 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -5.3D-03, -2.3D-12, 1.8D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.242582 1 V pz 20 -0.924217 1 V pz
17 0.782342 1 V pz 26 -0.393546 1 V pz
89 -0.157377 1 V fzzz
Vector 25 Occ=0.000000D+00 E=-6.154626D-02
MO Center= -5.3D-03, 3.9D-12, 6.7D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.515860 1 V dxy 31 -0.359603 1 V dxy
49 0.309062 1 V dxy
Vector 26 Occ=0.000000D+00 E=-6.154626D-02
MO Center= -5.3D-03, -3.7D-13, 3.5D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.072915 1 V dxz 58 -1.070838 1 V dyz
32 -0.254524 1 V dxz 34 0.254032 1 V dyz
50 0.218752 1 V dxz 52 -0.218329 1 V dyz
Vector 27 Occ=0.000000D+00 E=-6.154626D-02
MO Center= -5.3D-03, 2.6D-12, 3.6D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.070845 1 V dxz 58 1.072912 1 V dyz
32 -0.254033 1 V dxz 34 -0.254524 1 V dyz
50 0.218330 1 V dxz 52 0.218751 1 V dyz
Vector 28 Occ=0.000000D+00 E=-3.371847D-02
MO Center= -5.3D-03, -1.8D-12, -7.5D-14, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.414205 1 V s 54 -2.758190 1 V dxx
57 -2.758190 1 V dyy 59 -2.758190 1 V dzz
7 -2.325822 1 V s 48 -0.770086 1 V dxx
51 -0.770086 1 V dyy 53 -0.770086 1 V dzz
4 0.300360 1 V s 30 -0.259498 1 V dxx
Vector 29 Occ=0.000000D+00 E= 1.595929D-02
MO Center= -5.3D-03, 1.2D-12, 3.7D-14, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.454063 1 V py 19 -19.261513 1 V py
15 -10.187931 1 V px 18 8.024637 1 V px
25 -3.294292 1 V py 81 -2.053073 1 V fxxy
88 -2.053073 1 V fyzz 86 -2.025525 1 V fyyy
28 1.477743 1 V py 24 1.372452 1 V px
Vector 30 Occ=0.000000D+00 E= 1.595929D-02
MO Center= -5.3D-03, 6.8D-13, 5.0D-14, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 24.453701 1 V px 18 -19.261229 1 V px
16 10.188179 1 V py 19 -8.024832 1 V py
24 -3.294243 1 V px 83 -2.053042 1 V fxyy
85 -2.053042 1 V fxzz 80 -2.025495 1 V fxxx
27 1.477721 1 V px 25 -1.372485 1 V py
Vector 31 Occ=0.000000D+00 E= 1.595929D-02
MO Center= -5.3D-03, 3.1D-14, 9.0D-14, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 26.491078 1 V pz 20 -20.865991 1 V pz
26 -3.568705 1 V pz 82 -2.224093 1 V fxxz
87 -2.224093 1 V fyyz 89 -2.194250 1 V fzzz
29 1.600838 1 V pz 23 -1.310155 1 V pz
14 1.113701 1 V pz 15 -0.151525 1 V px
Vector 32 Occ=0.000000D+00 E= 3.639805D-02
MO Center= -5.3D-03, -2.8D-15, -1.9D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.405652 1 V dzz 59 -1.019219 1 V dzz
35 -0.729795 1 V dzz 48 -0.702771 1 V dxx
51 -0.702882 1 V dyy 54 0.509570 1 V dxx
57 0.509650 1 V dyy 41 -0.457461 1 V dzz
30 0.364869 1 V dxx 33 0.364926 1 V dyy
Vector 33 Occ=0.000000D+00 E= 3.639805D-02
MO Center= -5.3D-03, 1.6D-14, -2.8D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.217363 1 V dxx 51 -1.217299 1 V dyy
54 -0.882693 1 V dxx 57 0.882647 1 V dyy
30 -0.632038 1 V dxx 33 0.632005 1 V dyy
36 -0.396183 1 V dxx 39 0.396162 1 V dyy
105 0.204695 1 V gxxxx 115 -0.204684 1 V gyyyy
Vector 34 Occ=0.000000D+00 E= 4.788426D-02
MO Center= -5.3D-03, 6.6D-15, -2.7D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.508987 1 V dxy 55 -1.685363 1 V dxy
31 -1.507556 1 V dxy 37 -0.957556 1 V dxy
106 0.469120 1 V gxxxy 111 0.469120 1 V gxyyy
113 0.461071 1 V gxyzz 43 -0.263058 1 V dxy
Vector 35 Occ=0.000000D+00 E= 4.788427D-02
MO Center= -5.3D-03, -2.6D-14, -5.4D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.778728 1 V dxz 52 -1.769531 1 V dyz
56 -1.194826 1 V dxz 58 1.188648 1 V dyz
32 -1.068771 1 V dxz 34 1.063244 1 V dyz
38 -0.678853 1 V dxz 40 0.675342 1 V dyz
107 0.332579 1 V gxxxz 114 0.332579 1 V gxzzz
Vector 36 Occ=0.000000D+00 E= 4.788427D-02
MO Center= -5.3D-03, 3.0D-15, -2.1D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.778702 1 V dyz 50 1.769572 1 V dxz
58 -1.194808 1 V dyz 56 -1.188675 1 V dxz
34 -1.068755 1 V dyz 32 -1.063269 1 V dxz
40 -0.678842 1 V dyz 38 -0.675358 1 V dxz
116 0.332574 1 V gyyyz 118 0.332574 1 V gyzzz
Vector 37 Occ=0.000000D+00 E= 6.292217D-02
MO Center= -5.3D-03, -1.5D-13, -2.6D-13, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.409421 1 V s 7 6.776535 1 V s
54 -5.134253 1 V dxx 57 -5.134253 1 V dyy
59 -5.134253 1 V dzz 4 -3.234856 1 V s
30 -1.481865 1 V dxx 33 -1.481865 1 V dyy
35 -1.481865 1 V dzz 48 -1.427158 1 V dxx
Vector 38 Occ=0.000000D+00 E= 2.157420D-01
MO Center= -5.3D-03, 1.7D-14, 1.3D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.387338 1 V pz 20 -3.627574 1 V pz
89 -1.406354 1 V fzzz 82 1.126116 1 V fxxz
87 1.126116 1 V fyyz 23 -0.218413 1 V pz
26 -0.217212 1 V pz 14 0.157579 1 V pz
Vector 39 Occ=0.000000D+00 E= 2.157420D-01
MO Center= -5.3D-03, 2.5D-14, 2.0D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.132474 1 V px 16 -3.071865 1 V py
18 -2.590017 1 V px 19 2.539904 1 V py
80 -1.004110 1 V fxxx 86 0.984680 1 V fyyy
83 0.804028 1 V fxyy 85 0.804025 1 V fxzz
81 -0.788466 1 V fxxy 88 -0.788468 1 V fyzz
Vector 40 Occ=0.000000D+00 E= 2.157420D-01
MO Center= -5.3D-03, 4.2D-14, 2.0D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.132477 1 V py 15 3.071862 1 V px
19 -2.590020 1 V py 18 -2.539902 1 V px
86 -1.004111 1 V fyyy 80 -0.984680 1 V fxxx
81 0.804029 1 V fxxy 88 0.804026 1 V fyzz
83 0.788466 1 V fxyy 85 0.788468 1 V fxzz
Vector 41 Occ=0.000000D+00 E= 2.201546D-01
MO Center= -5.3D-03, 4.7D-15, 2.6D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.429246 1 V fxyy 85 1.429245 1 V fxzz
81 1.352624 1 V fxxy 88 -1.352626 1 V fyzz
Vector 42 Occ=0.000000D+00 E= 2.201546D-01
MO Center= -5.3D-03, 3.6D-14, 2.8D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.429278 1 V fxxy 88 -1.429277 1 V fyzz
83 1.352587 1 V fxyy 85 -1.352589 1 V fxzz
Vector 43 Occ=0.000000D+00 E= 2.201546D-01
MO Center= -5.3D-03, 2.4D-14, 1.8D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.967800 1 V fxxz 87 -1.967800 1 V fyyz
Vector 44 Occ=0.000000D+00 E= 2.320318D-01
MO Center= -5.3D-03, 2.4D-14, 2.7D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.942250 1 V fxyz
Vector 45 Occ=0.000000D+00 E= 2.492383D-01
MO Center= -5.3D-03, 2.4D-11, -1.8D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 90.464377 1 V py 19 -75.333434 1 V py
15 -9.666124 1 V px 81 -8.341954 1 V fxxy
88 -8.341954 1 V fyzz 86 -8.221155 1 V fyyy
18 8.049382 1 V px 22 -4.537050 1 V py
25 -4.070959 1 V py 13 3.194701 1 V py
Vector 46 Occ=0.000000D+00 E= 2.492383D-01
MO Center= -5.3D-03, 1.4D-12, 1.5D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 90.457409 1 V px 18 -75.327632 1 V px
16 9.667571 1 V py 83 -8.341312 1 V fxyy
85 -8.341312 1 V fxzz 80 -8.220521 1 V fxxx
19 -8.050587 1 V py 21 -4.536700 1 V px
24 -4.070645 1 V px 12 3.194455 1 V px
Vector 47 Occ=0.000000D+00 E= 2.492383D-01
MO Center= -5.3D-03, -8.5D-14, -1.6D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 90.972379 1 V pz 20 -75.756469 1 V pz
82 -8.388798 1 V fxxz 87 -8.388798 1 V fyyz
89 -8.267320 1 V fzzz 23 -4.562527 1 V pz
26 -4.093819 1 V pz 14 3.212641 1 V pz
15 -1.136522 1 V px 29 1.027121 1 V pz
Vector 48 Occ=0.000000D+00 E= 2.595276D-01
MO Center= -5.3D-03, -2.2D-11, 1.4D-11, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.294282 1 V s 8 11.335650 1 V s
48 -7.343779 1 V dxx 51 -7.343779 1 V dyy
53 -7.343779 1 V dzz 54 -6.499694 1 V dxx
57 -6.499694 1 V dyy 59 -6.499694 1 V dzz
30 -3.052676 1 V dxx 33 -3.052676 1 V dyy
Vector 49 Occ=0.000000D+00 E= 3.990373D-01
MO Center= -5.3D-03, 1.3D-14, 1.7D-13, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.270282 1 V dzz 35 3.355545 1 V dzz
36 -2.138233 1 V dxx 39 -2.132049 1 V dyy
108 1.827593 1 V gxxyy 119 -1.798305 1 V gzzzz
30 -1.680202 1 V dxx 33 -1.675343 1 V dyy
53 -1.521641 1 V dzz 47 1.109232 1 V dzz
Vector 50 Occ=0.000000D+00 E= 3.990373D-01
MO Center= -5.3D-03, 3.8D-14, 3.0D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.696388 1 V dxx 39 -3.699958 1 V dyy
30 2.904584 1 V dxx 33 -2.907390 1 V dyy
110 -1.583506 1 V gxxzz 117 1.581978 1 V gyyzz
105 -1.556626 1 V gxxxx 115 1.558129 1 V gyyyy
48 -1.317144 1 V dxx 51 1.318416 1 V dyy
Vector 51 Occ=0.000000D+00 E= 4.178929D-01
MO Center= -5.3D-03, 7.2D-14, 4.7D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.472469 1 V dxy 31 5.830259 1 V dxy
113 -3.206776 1 V gxyzz 106 -3.175007 1 V gxxxy
111 -3.175007 1 V gxyyy 49 -2.594513 1 V dxy
43 1.950139 1 V dxy 55 0.831006 1 V dxy
91 -0.639483 1 V gxxxy 96 -0.639483 1 V gxyyy
Vector 52 Occ=0.000000D+00 E= 4.178929D-01
MO Center= -5.3D-03, 5.7D-15, 9.6D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.361227 1 V dxz 40 -5.206042 1 V dyz
32 4.183001 1 V dxz 34 -4.061920 1 V dyz
112 -2.300746 1 V gxyyz 107 -2.277953 1 V gxxxz
114 -2.277953 1 V gxzzz 109 2.234149 1 V gxxyz
116 2.212016 1 V gyyyz 118 2.212016 1 V gyzzz
Vector 53 Occ=0.000000D+00 E= 4.178929D-01
MO Center= -5.3D-03, 8.2D-14, 9.9D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.360507 1 V dyz 38 5.207011 1 V dxz
34 4.182439 1 V dyz 32 4.062676 1 V dxz
109 -2.300437 1 V gxxyz 116 -2.277647 1 V gyyyz
118 -2.277647 1 V gyzzz 112 -2.234565 1 V gxyyz
107 -2.212428 1 V gxxxz 114 -2.212428 1 V gxzzz
Vector 54 Occ=0.000000D+00 E= 6.325913D-01
MO Center= -5.3D-03, 4.5D-11, -2.5D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.258545 1 V s 4 18.883460 1 V s
48 -13.732299 1 V dxx 51 -13.732299 1 V dyy
53 -13.732299 1 V dzz 5 -10.536998 1 V s
8 7.329645 1 V s 54 -4.732738 1 V dxx
57 -4.732738 1 V dyy 59 -4.732738 1 V dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V -0.010000 0.000000 0.000000 0.000000 -0.000000 -0.000000
atom: 1 xyz: 2(+) wall time: 257.8 date: Fri May 13 14:11:44 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -943.366423722975
One electron energy = -1291.361724937876
Coulomb energy = 381.924338753994
Exchange-Corr. energy = -33.929037539093
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 21.999999999887
Total iterative time = 4.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-2.247396D+01
MO Center= -1.6D-15, 5.3D-03, -1.9D-15, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.959898 1 V s 1 0.213607 1 V s
Vector 3 Occ=2.000000D+00 E=-1.894846D+01
MO Center= 1.5D-16, 5.3D-03, 2.5D-16, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.710157 1 V px 10 -0.704473 1 V py
Vector 4 Occ=2.000000D+00 E=-1.894846D+01
MO Center= 1.8D-15, 5.3D-03, 2.6D-16, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.710302 1 V py 9 0.704346 1 V px
Vector 5 Occ=2.000000D+00 E=-1.894846D+01
MO Center= 1.4D-16, 5.3D-03, 2.0D-15, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.000213 1 V pz
Vector 6 Occ=2.000000D+00 E=-2.816547D+00
MO Center= -2.7D-14, 5.3D-03, -3.5D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.711633 1 V s 4 -0.225607 1 V s
30 0.175385 1 V dxx 33 0.175385 1 V dyy
35 0.175385 1 V dzz 5 -0.171144 1 V s
Vector 7 Occ=2.000000D+00 E=-1.838030D+00
MO Center= 1.5D-14, 5.3D-03, 2.0D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.003282 1 V pz
Vector 8 Occ=2.000000D+00 E=-1.838030D+00
MO Center= -1.4D-14, 5.3D-03, 1.7D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.717234 1 V py 12 0.702037 1 V px
Vector 9 Occ=2.000000D+00 E=-1.838030D+00
MO Center= 3.8D-14, 5.3D-03, 1.5D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.716750 1 V px 13 0.702718 1 V py
Vector 10 Occ=2.000000D+00 E=-3.931775D-01
MO Center= 2.0D-14, 5.3D-03, 6.0D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.961882 1 V dzz 30 -0.480922 1 V dxx
33 -0.480960 1 V dyy
Vector 11 Occ=2.000000D+00 E=-3.931775D-01
MO Center= 3.7D-14, 5.3D-03, 1.5D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.833025 1 V dxx 33 -0.833003 1 V dyy
Vector 12 Occ=0.000000D+00 E=-3.044660D-01
MO Center= -2.0D-13, 5.3D-03, -2.6D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.688313 1 V s
Vector 13 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -9.2D-15, 5.3D-03, -9.1D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.199235 1 V dyz 32 1.157256 1 V dxz
52 -0.193575 1 V dyz 50 0.186799 1 V dxz
Vector 14 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -6.9D-14, 5.3D-03, -8.7D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.202659 1 V dxz 34 1.153537 1 V dyz
50 0.194128 1 V dxz 52 0.186199 1 V dyz
Vector 15 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -5.6D-14, 5.3D-03, -1.0D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.663971 1 V dxy 49 0.268591 1 V dxy
37 0.183963 1 V dxy
Vector 16 Occ=0.000000D+00 E=-1.833901D-01
MO Center= -1.0D-13, 5.3D-03, -2.8D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.202964 1 V px 16 -1.205062 1 V py
18 -0.638597 1 V px 19 0.639711 1 V py
24 0.269614 1 V px 25 -0.270084 1 V py
Vector 17 Occ=0.000000D+00 E=-1.833901D-01
MO Center= 2.0D-13, 5.3D-03, -3.3D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.205054 1 V px 16 1.202976 1 V py
18 -0.639707 1 V px 19 -0.638604 1 V py
24 0.270082 1 V px 25 0.269616 1 V py
Vector 18 Occ=0.000000D+00 E=-1.833901D-01
MO Center= -2.4D-14, 5.3D-03, 1.7D-13, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.702727 1 V pz 20 -0.903898 1 V pz
26 0.381623 1 V pz
Vector 19 Occ=0.000000D+00 E=-9.159761D-02
MO Center= -7.1D-13, 5.3D-03, -8.9D-13, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.508177 1 V s 4 -0.729975 1 V s
5 0.215410 1 V s
Vector 20 Occ=0.000000D+00 E=-6.841389D-02
MO Center= -5.0D-13, 5.3D-03, -1.0D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.702498 1 V dxx 57 -0.702533 1 V dyy
48 0.235581 1 V dxx 51 -0.235593 1 V dyy
30 -0.151246 1 V dxx 33 0.151254 1 V dyy
Vector 21 Occ=0.000000D+00 E=-6.841388D-02
MO Center= -2.5D-13, 5.3D-03, -5.4D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.811195 1 V dzz 54 -0.405628 1 V dxx
57 -0.405567 1 V dyy 53 0.272033 1 V dzz
35 -0.174649 1 V dzz
Vector 22 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -9.1D-13, 5.3D-03, -4.0D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.881975 1 V px 28 -0.875934 1 V py
18 -0.656002 1 V px 19 0.651509 1 V py
15 0.555300 1 V px 16 -0.551497 1 V py
24 -0.279336 1 V px 25 0.277422 1 V py
Vector 23 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -1.7D-12, 5.3D-03, -4.3D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.883004 1 V py 27 0.875317 1 V px
19 -0.656767 1 V py 18 -0.651050 1 V px
16 0.555948 1 V py 15 0.551108 1 V px
25 -0.279661 1 V py 24 -0.277227 1 V px
Vector 24 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -4.9D-13, 5.3D-03, 1.5D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.242584 1 V pz 20 -0.924219 1 V pz
17 0.782344 1 V pz 26 -0.393546 1 V pz
89 -0.157378 1 V fzzz
Vector 25 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 3.8D-12, 5.3D-03, 4.0D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.515860 1 V dxy 31 -0.359603 1 V dxy
49 0.309062 1 V dxy
Vector 26 Occ=0.000000D+00 E=-6.154626D-02
MO Center= -6.8D-13, 5.3D-03, 4.0D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.073066 1 V dxz 58 -1.070686 1 V dyz
32 -0.254560 1 V dxz 34 0.253996 1 V dyz
50 0.218783 1 V dxz 52 -0.218298 1 V dyz
Vector 27 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 1.4D-12, 5.3D-03, 4.3D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.070693 1 V dxz 58 1.073063 1 V dyz
32 -0.253997 1 V dxz 34 -0.254560 1 V dyz
50 0.218299 1 V dxz 52 0.218782 1 V dyz
Vector 28 Occ=0.000000D+00 E=-3.371847D-02
MO Center= -2.3D-12, 5.3D-03, 3.1D-14, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.414205 1 V s 54 -2.758190 1 V dxx
57 -2.758190 1 V dyy 59 -2.758190 1 V dzz
7 -2.325822 1 V s 48 -0.770086 1 V dxx
51 -0.770086 1 V dyy 53 -0.770086 1 V dzz
4 0.300360 1 V s 30 -0.259498 1 V dxx
Vector 29 Occ=0.000000D+00 E= 1.595929D-02
MO Center= -1.9D-13, 5.3D-03, 5.1D-14, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.915423 1 V py 19 -20.412569 1 V py
15 -5.494458 1 V px 18 4.327771 1 V px
25 -3.491157 1 V py 81 -2.175763 1 V fxxy
88 -2.175763 1 V fyzz 86 -2.146569 1 V fyyy
28 1.566052 1 V py 22 -1.281685 1 V py
Vector 30 Occ=0.000000D+00 E= 1.595929D-02
MO Center= 2.7D-12, 5.3D-03, 5.9D-14, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 25.915034 1 V px 18 -20.412263 1 V px
16 5.494635 1 V py 19 -4.327910 1 V py
24 -3.491104 1 V px 83 -2.175730 1 V fxyy
85 -2.175730 1 V fxzz 80 -2.146537 1 V fxxx
27 1.566028 1 V px 21 -1.281666 1 V px
Vector 31 Occ=0.000000D+00 E= 1.595929D-02
MO Center= 2.1D-14, 5.3D-03, 6.3D-14, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 26.491089 1 V pz 20 -20.865999 1 V pz
26 -3.568706 1 V pz 82 -2.224094 1 V fxxz
87 -2.224094 1 V fyyz 89 -2.194251 1 V fzzz
29 1.600839 1 V pz 23 -1.310156 1 V pz
14 1.113701 1 V pz
Vector 32 Occ=0.000000D+00 E= 3.639805D-02
MO Center= -6.7D-14, 5.3D-03, -4.0D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.405652 1 V dzz 59 -1.019219 1 V dzz
35 -0.729795 1 V dzz 48 -0.702733 1 V dxx
51 -0.702920 1 V dyy 54 0.509542 1 V dxx
57 0.509677 1 V dyy 41 -0.457461 1 V dzz
30 0.364849 1 V dxx 33 0.364946 1 V dyy
Vector 33 Occ=0.000000D+00 E= 3.639805D-02
MO Center= -6.9D-14, 5.3D-03, -2.8D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.217385 1 V dxx 51 -1.217277 1 V dyy
54 -0.882709 1 V dxx 57 0.882631 1 V dyy
30 -0.632049 1 V dxx 33 0.631993 1 V dyy
36 -0.396190 1 V dxx 39 0.396155 1 V dyy
105 0.204699 1 V gxxxx 115 -0.204681 1 V gyyyy
Vector 34 Occ=0.000000D+00 E= 4.788426D-02
MO Center= -2.8D-14, 5.3D-03, -2.8D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.508987 1 V dxy 55 -1.685363 1 V dxy
31 -1.507556 1 V dxy 37 -0.957556 1 V dxy
106 0.469120 1 V gxxxy 111 0.469120 1 V gxyyy
113 0.461071 1 V gxyzz 43 -0.263058 1 V dxy
Vector 35 Occ=0.000000D+00 E= 4.788427D-02
MO Center= -2.5D-14, 5.3D-03, -1.6D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.777086 1 V dxz 52 -1.771180 1 V dyz
56 -1.193723 1 V dxz 58 1.189755 1 V dyz
32 -1.067784 1 V dxz 34 1.064235 1 V dyz
38 -0.678226 1 V dxz 40 0.675972 1 V dyz
107 0.332272 1 V gxxxz 114 0.332272 1 V gxzzz
Vector 36 Occ=0.000000D+00 E= 4.788427D-02
MO Center= -2.2D-15, 5.3D-03, -3.5D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.771221 1 V dxz 52 1.777060 1 V dyz
56 -1.189783 1 V dxz 58 -1.193705 1 V dyz
32 -1.064260 1 V dxz 34 -1.067768 1 V dyz
38 -0.675987 1 V dxz 40 -0.678216 1 V dyz
107 0.331175 1 V gxxxz 114 0.331175 1 V gxzzz
Vector 37 Occ=0.000000D+00 E= 6.292217D-02
MO Center= -5.2D-13, 5.3D-03, -1.8D-14, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.409421 1 V s 7 6.776535 1 V s
54 -5.134253 1 V dxx 57 -5.134253 1 V dyy
59 -5.134253 1 V dzz 4 -3.234856 1 V s
30 -1.481865 1 V dxx 33 -1.481865 1 V dyy
35 -1.481865 1 V dzz 48 -1.427158 1 V dxx
Vector 38 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 1.4D-14, 5.3D-03, 1.3D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.387338 1 V pz 20 -3.627574 1 V pz
89 -1.406354 1 V fzzz 82 1.126116 1 V fxxz
87 1.126116 1 V fyyz 23 -0.218413 1 V pz
26 -0.217212 1 V pz 14 0.157579 1 V pz
Vector 39 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 2.3D-14, 5.3D-03, 1.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -3.137574 1 V py 15 3.066655 1 V px
19 2.594234 1 V py 18 -2.535597 1 V px
86 1.005743 1 V fyyy 80 -0.983012 1 V fxxx
81 -0.805332 1 V fxxy 88 -0.805334 1 V fyzz
83 0.787134 1 V fxyy 85 0.787131 1 V fxzz
Vector 40 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 4.8D-14, 5.3D-03, 2.0D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.137572 1 V px 16 3.066659 1 V py
18 -2.594233 1 V px 19 -2.535600 1 V py
80 -1.005743 1 V fxxx 86 -0.983013 1 V fyyy
83 0.805332 1 V fxyy 85 0.805334 1 V fxzz
81 0.787135 1 V fxxy 88 0.787132 1 V fyzz
Vector 41 Occ=0.000000D+00 E= 2.201546D-01
MO Center= -1.5D-15, 5.3D-03, 2.6D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.427315 1 V fxyy 85 1.427313 1 V fxzz
81 1.354662 1 V fxxy 88 -1.354664 1 V fyzz
Vector 42 Occ=0.000000D+00 E= 2.201546D-01
MO Center= 3.6D-14, 5.3D-03, 2.7D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.427347 1 V fxxy 88 -1.427345 1 V fyzz
83 1.354625 1 V fxyy 85 -1.354627 1 V fxzz
Vector 43 Occ=0.000000D+00 E= 2.201546D-01
MO Center= 2.3D-14, 5.3D-03, 1.8D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.967800 1 V fxxz 87 -1.967800 1 V fyyz
Vector 44 Occ=0.000000D+00 E= 2.320318D-01
MO Center= 2.1D-14, 5.3D-03, 2.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.942250 1 V fxyz
Vector 45 Occ=0.000000D+00 E= 2.492383D-01
MO Center= -6.5D-13, 5.3D-03, -1.4D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 90.889535 1 V py 19 -75.687481 1 V py
81 -8.381159 1 V fxxy 88 -8.381159 1 V fyzz
86 -8.259792 1 V fyyy 22 -4.558373 1 V py
25 -4.090091 1 V py 15 -4.043096 1 V px
18 3.366854 1 V px 13 3.209716 1 V py
Vector 46 Occ=0.000000D+00 E= 2.492383D-01
MO Center= 4.1D-11, 5.3D-03, 4.4D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 90.883915 1 V px 18 -75.682801 1 V px
83 -8.380641 1 V fxyy 85 -8.380641 1 V fxzz
80 -8.259281 1 V fxxx 21 -4.558091 1 V px
24 -4.089838 1 V px 16 4.044187 1 V py
19 -3.367762 1 V py 12 3.209517 1 V px
Vector 47 Occ=0.000000D+00 E= 2.492383D-01
MO Center= 1.7D-13, 5.3D-03, -1.8D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 90.973771 1 V pz 20 -75.757628 1 V pz
82 -8.388927 1 V fxxz 87 -8.388927 1 V fyyz
89 -8.267447 1 V fzzz 23 -4.562597 1 V pz
26 -4.093882 1 V pz 14 3.212690 1 V pz
29 1.027137 1 V pz 15 -1.017765 1 V px
Vector 48 Occ=0.000000D+00 E= 2.595276D-01
MO Center= -3.6D-11, 5.3D-03, 1.5D-11, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.294282 1 V s 8 11.335650 1 V s
48 -7.343779 1 V dxx 51 -7.343779 1 V dyy
53 -7.343779 1 V dzz 54 -6.499694 1 V dxx
57 -6.499694 1 V dyy 59 -6.499694 1 V dzz
30 -3.052676 1 V dxx 33 -3.052676 1 V dyy
Vector 49 Occ=0.000000D+00 E= 3.990373D-01
MO Center= 7.3D-14, 5.3D-03, 1.6D-13, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.270283 1 V dzz 35 3.355546 1 V dzz
36 -2.137238 1 V dxx 39 -2.133045 1 V dyy
108 1.827593 1 V gxxyy 119 -1.798305 1 V gzzzz
30 -1.679421 1 V dxx 33 -1.676125 1 V dyy
53 -1.521641 1 V dzz 47 1.109232 1 V dzz
Vector 50 Occ=0.000000D+00 E= 3.990373D-01
MO Center= 1.4D-13, 5.3D-03, 3.0D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.696963 1 V dxx 39 -3.699384 1 V dyy
30 2.905036 1 V dxx 33 -2.906939 1 V dyy
110 -1.583260 1 V gxxzz 117 1.582224 1 V gyyzz
105 -1.556868 1 V gxxxx 115 1.557888 1 V gyyyy
48 -1.317349 1 V dxx 51 1.318212 1 V dyy
Vector 51 Occ=0.000000D+00 E= 4.178929D-01
MO Center= 7.8D-14, 5.3D-03, 4.7D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.472468 1 V dxy 31 5.830259 1 V dxy
113 -3.206776 1 V gxyzz 106 -3.175007 1 V gxxxy
111 -3.175007 1 V gxyyy 49 -2.594512 1 V dxy
43 1.950139 1 V dxy 55 0.831006 1 V dxy
91 -0.639483 1 V gxxxy 96 -0.639483 1 V gxyyy
Vector 52 Occ=0.000000D+00 E= 4.178929D-01
MO Center= 1.8D-15, 5.3D-03, 9.5D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.313665 1 V dxz 40 -5.254563 1 V dyz
32 4.145891 1 V dxz 34 -4.099778 1 V dyz
112 -2.280335 1 V gxyyz 107 -2.257744 1 V gxxxz
109 2.254972 1 V gxxyz 114 -2.257744 1 V gxzzz
116 2.232632 1 V gyyyz 118 2.232632 1 V gyzzz
Vector 53 Occ=0.000000D+00 E= 4.178929D-01
MO Center= 6.6D-14, 5.3D-03, 1.0D-13, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.312953 1 V dyz 38 5.255539 1 V dxz
34 4.145336 1 V dyz 32 4.100540 1 V dxz
109 -2.280029 1 V gxxyz 112 -2.255391 1 V gxyyz
116 -2.257441 1 V gyyyz 118 -2.257441 1 V gyzzz
107 -2.233047 1 V gxxxz 114 -2.233047 1 V gxzzz
Vector 54 Occ=0.000000D+00 E= 6.325913D-01
MO Center= 6.0D-11, 5.3D-03, -2.3D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.258545 1 V s 4 18.883460 1 V s
48 -13.732299 1 V dxx 51 -13.732299 1 V dyy
53 -13.732299 1 V dzz 5 -10.536998 1 V s
8 7.329645 1 V s 54 -4.732738 1 V dxx
57 -4.732738 1 V dyy 59 -4.732738 1 V dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V 0.000000 0.010000 0.000000 0.000000 -0.000000 -0.000000
atom: 1 xyz: 2(-) wall time: 268.9 date: Fri May 13 14:11:55 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -943.366423722976
One electron energy = -1291.361724937876
Coulomb energy = 381.924338753994
Exchange-Corr. energy = -33.929037539093
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 21.999999999887
Total iterative time = 5.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-2.247396D+01
MO Center= -1.2D-15, -5.3D-03, -1.9D-15, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.959898 1 V s 1 0.213607 1 V s
Vector 3 Occ=2.000000D+00 E=-1.894846D+01
MO Center= -4.9D-17, -5.3D-03, 2.5D-16, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.710838 1 V px 10 -0.703786 1 V py
Vector 4 Occ=2.000000D+00 E=-1.894846D+01
MO Center= 1.7D-15, -5.3D-03, 2.6D-16, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.710983 1 V py 9 0.703659 1 V px
Vector 5 Occ=2.000000D+00 E=-1.894846D+01
MO Center= 1.4D-16, -5.3D-03, 1.9D-15, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.000213 1 V pz
Vector 6 Occ=2.000000D+00 E=-2.816547D+00
MO Center= -2.7D-14, -5.3D-03, -3.5D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.711633 1 V s 4 -0.225607 1 V s
30 0.175385 1 V dxx 33 0.175385 1 V dyy
35 0.175385 1 V dzz 5 -0.171144 1 V s
Vector 7 Occ=2.000000D+00 E=-1.838030D+00
MO Center= 1.5D-14, -5.3D-03, 1.9D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.003282 1 V pz
Vector 8 Occ=2.000000D+00 E=-1.838030D+00
MO Center= -1.4D-14, -5.3D-03, 1.7D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.717146 1 V py 12 0.702127 1 V px
Vector 9 Occ=2.000000D+00 E=-1.838030D+00
MO Center= 3.7D-14, -5.3D-03, 1.5D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.716662 1 V px 13 0.702808 1 V py
Vector 10 Occ=2.000000D+00 E=-3.931775D-01
MO Center= 2.0D-14, -5.3D-03, 6.1D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.961882 1 V dzz 30 -0.480936 1 V dxx
33 -0.480946 1 V dyy
Vector 11 Occ=2.000000D+00 E=-3.931775D-01
MO Center= 3.8D-14, -5.3D-03, 1.5D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.833017 1 V dxx 33 -0.833011 1 V dyy
Vector 12 Occ=0.000000D+00 E=-3.044660D-01
MO Center= -2.0D-13, -5.3D-03, -2.6D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.688313 1 V s
Vector 13 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -9.2D-15, -5.3D-03, -8.2D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.199405 1 V dyz 32 1.157080 1 V dxz
52 -0.193603 1 V dyz 50 0.186771 1 V dxz
Vector 14 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -6.9D-14, -5.3D-03, -8.8D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.202828 1 V dxz 34 1.153362 1 V dyz
50 0.194155 1 V dxz 52 0.186171 1 V dyz
Vector 15 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -5.5D-14, -5.3D-03, -1.0D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.663971 1 V dxy 49 0.268591 1 V dxy
37 0.183963 1 V dxy
Vector 16 Occ=0.000000D+00 E=-1.833901D-01
MO Center= -9.6D-14, -5.3D-03, -3.6D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.202106 1 V px 16 -1.205918 1 V py
18 -0.638142 1 V px 19 0.640166 1 V py
24 0.269421 1 V px 25 -0.270276 1 V py
Vector 17 Occ=0.000000D+00 E=-1.833901D-01
MO Center= 2.0D-13, -5.3D-03, -3.3D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.205910 1 V px 16 1.202118 1 V py
18 -0.640161 1 V px 19 -0.638148 1 V py
24 0.270274 1 V px 25 0.269424 1 V py
Vector 18 Occ=0.000000D+00 E=-1.833901D-01
MO Center= -3.3D-14, -5.3D-03, 1.8D-13, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.702727 1 V pz 20 -0.903898 1 V pz
26 0.381623 1 V pz
Vector 19 Occ=0.000000D+00 E=-9.159761D-02
MO Center= -7.0D-13, -5.3D-03, -8.2D-13, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.508177 1 V s 4 -0.729975 1 V s
5 0.215410 1 V s
Vector 20 Occ=0.000000D+00 E=-6.841389D-02
MO Center= -4.4D-13, -5.3D-03, -1.0D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.702500 1 V dxx 57 -0.702532 1 V dyy
48 0.235582 1 V dxx 51 -0.235593 1 V dyy
30 -0.151247 1 V dxx 33 0.151254 1 V dyy
Vector 21 Occ=0.000000D+00 E=-6.841388D-02
MO Center= -2.5D-13, -5.3D-03, -5.7D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.811195 1 V dzz 54 -0.405625 1 V dxx
57 -0.405570 1 V dyy 53 0.272033 1 V dzz
35 -0.174649 1 V dzz
Vector 22 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -1.6D-13, -5.3D-03, -3.9D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.881897 1 V px 28 -0.876013 1 V py
18 -0.655944 1 V px 19 0.651567 1 V py
15 0.555251 1 V px 16 -0.551546 1 V py
24 -0.279311 1 V px 25 0.277447 1 V py
Vector 23 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -3.6D-12, -5.3D-03, -3.9D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.882926 1 V py 27 0.875398 1 V px
19 -0.656709 1 V py 18 -0.651110 1 V px
16 0.555899 1 V py 15 0.551159 1 V px
25 -0.279637 1 V py 24 -0.277252 1 V px
Vector 24 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -3.9D-12, -5.3D-03, 1.6D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.242586 1 V pz 20 -0.924220 1 V pz
17 0.782344 1 V pz 26 -0.393547 1 V pz
89 -0.157378 1 V fzzz
Vector 25 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 4.9D-12, -5.3D-03, 6.4D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.515860 1 V dxy 31 -0.359603 1 V dxy
49 0.309062 1 V dxy
Vector 26 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 8.9D-13, -5.3D-03, 3.8D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.072996 1 V dxz 58 -1.070756 1 V dyz
32 -0.254544 1 V dxz 34 0.254012 1 V dyz
50 0.218769 1 V dxz 52 -0.218312 1 V dyz
Vector 27 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 3.2D-12, -5.3D-03, 3.7D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.070763 1 V dxz 58 1.072993 1 V dyz
32 -0.254014 1 V dxz 34 -0.254543 1 V dyz
50 0.218313 1 V dxz 52 0.218768 1 V dyz
Vector 28 Occ=0.000000D+00 E=-3.371847D-02
MO Center= -2.4D-12, -5.3D-03, -1.4D-12, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.414205 1 V s 54 -2.758190 1 V dxx
57 -2.758190 1 V dyy 59 -2.758190 1 V dzz
7 -2.325822 1 V s 48 -0.770086 1 V dxx
51 -0.770086 1 V dyy 53 -0.770086 1 V dzz
4 0.300360 1 V s 30 -0.259498 1 V dxx
Vector 29 Occ=0.000000D+00 E= 1.595929D-02
MO Center= 1.3D-13, -5.3D-03, 3.9D-14, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.136646 1 V py 19 -20.586818 1 V py
15 -4.321408 1 V px 25 -3.520958 1 V py
18 3.403804 1 V px 81 -2.194336 1 V fxxy
88 -2.194336 1 V fyzz 86 -2.164893 1 V fyyy
28 1.579420 1 V py 22 -1.292626 1 V py
Vector 30 Occ=0.000000D+00 E= 1.595929D-02
MO Center= 2.5D-12, -5.3D-03, 5.6D-14, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.136245 1 V px 18 -20.586503 1 V px
16 4.321564 1 V py 24 -3.520904 1 V px
19 -3.403928 1 V py 83 -2.194302 1 V fxyy
85 -2.194302 1 V fxzz 80 -2.164860 1 V fxxx
27 1.579396 1 V px 21 -1.292606 1 V px
Vector 31 Occ=0.000000D+00 E= 1.595929D-02
MO Center= 3.2D-15, -5.3D-03, 1.5D-12, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 26.491086 1 V pz 20 -20.865997 1 V pz
26 -3.568706 1 V pz 82 -2.224094 1 V fxxz
87 -2.224094 1 V fyyz 89 -2.194251 1 V fzzz
29 1.600839 1 V pz 23 -1.310156 1 V pz
14 1.113701 1 V pz 15 -0.150152 1 V px
Vector 32 Occ=0.000000D+00 E= 3.639805D-02
MO Center= -6.1D-14, -5.3D-03, -5.3D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.405652 1 V dzz 59 -1.019219 1 V dzz
35 -0.729795 1 V dzz 48 -0.702755 1 V dxx
51 -0.702897 1 V dyy 54 0.509558 1 V dxx
57 0.509661 1 V dyy 41 -0.457461 1 V dzz
30 0.364861 1 V dxx 33 0.364935 1 V dyy
Vector 33 Occ=0.000000D+00 E= 3.639805D-02
MO Center= -5.7D-14, -5.3D-03, -2.8D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.217372 1 V dxx 51 -1.217289 1 V dyy
54 -0.882700 1 V dxx 57 0.882640 1 V dyy
30 -0.632043 1 V dxx 33 0.632000 1 V dyy
36 -0.396186 1 V dxx 39 0.396159 1 V dyy
105 0.204697 1 V gxxxx 115 -0.204683 1 V gyyyy
Vector 34 Occ=0.000000D+00 E= 4.788426D-02
MO Center= -4.0D-14, -5.3D-03, -2.7D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.508987 1 V dxy 55 -1.685363 1 V dxy
31 -1.507556 1 V dxy 37 -0.957556 1 V dxy
106 0.469120 1 V gxxxy 111 0.469120 1 V gxyyy
113 0.461071 1 V gxyzz 43 -0.263058 1 V dxy
Vector 35 Occ=0.000000D+00 E= 4.788427D-02
MO Center= -4.1D-14, -5.3D-03, -3.1D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.776129 1 V dxz 52 -1.772140 1 V dyz
56 -1.193080 1 V dxz 58 1.190400 1 V dyz
32 -1.067209 1 V dxz 34 1.064812 1 V dyz
38 -0.677860 1 V dxz 40 0.676338 1 V dyz
107 0.332093 1 V gxxxz 114 0.332093 1 V gxzzz
Vector 36 Occ=0.000000D+00 E= 4.788427D-02
MO Center= 2.5D-14, -5.3D-03, -2.0D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.772181 1 V dxz 52 1.776102 1 V dyz
56 -1.190428 1 V dxz 58 -1.193062 1 V dyz
32 -1.064837 1 V dxz 34 -1.067193 1 V dyz
38 -0.676354 1 V dxz 40 -0.677850 1 V dyz
107 0.331355 1 V gxxxz 114 0.331355 1 V gxzzz
Vector 37 Occ=0.000000D+00 E= 6.292217D-02
MO Center= -6.0D-13, -5.3D-03, -3.4D-13, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.409421 1 V s 7 6.776535 1 V s
54 -5.134253 1 V dxx 57 -5.134253 1 V dyy
59 -5.134253 1 V dzz 4 -3.234856 1 V s
30 -1.481865 1 V dxx 33 -1.481865 1 V dyy
35 -1.481865 1 V dzz 48 -1.427158 1 V dxx
Vector 38 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 1.4D-14, -5.3D-03, 3.8D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.387338 1 V pz 20 -3.627574 1 V pz
89 -1.406354 1 V fzzz 82 1.126116 1 V fxxz
87 1.126116 1 V fyyz 23 -0.218413 1 V pz
26 -0.217212 1 V pz 14 0.157579 1 V pz
Vector 39 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 3.9D-14, -5.3D-03, 1.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -3.178228 1 V py 15 3.024502 1 V px
19 2.627849 1 V py 18 -2.500743 1 V px
86 1.018775 1 V fyyy 80 -0.969500 1 V fxxx
81 -0.815767 1 V fxxy 88 -0.815769 1 V fyzz
83 0.776314 1 V fxyy 85 0.776312 1 V fxzz
Vector 40 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 3.3D-14, -5.3D-03, 1.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.178226 1 V px 16 3.024505 1 V py
18 -2.627847 1 V px 19 -2.500746 1 V py
80 -1.018774 1 V fxxx 86 -0.969501 1 V fyyy
83 0.815767 1 V fxyy 85 0.815769 1 V fxzz
81 0.776315 1 V fxxy 88 0.776312 1 V fyzz
Vector 41 Occ=0.000000D+00 E= 2.201546D-01
MO Center= -1.7D-15, -5.3D-03, 2.6D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.429243 1 V fxyy 85 1.429242 1 V fxzz
81 1.352627 1 V fxxy 88 -1.352629 1 V fyzz
Vector 42 Occ=0.000000D+00 E= 2.201546D-01
MO Center= 3.7D-14, -5.3D-03, 2.7D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.429276 1 V fxxy 88 -1.429274 1 V fyzz
83 1.352590 1 V fxyy 85 -1.352592 1 V fxzz
Vector 43 Occ=0.000000D+00 E= 2.201546D-01
MO Center= 2.0D-14, -5.3D-03, 1.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.967800 1 V fxxz 87 -1.967800 1 V fyyz
Vector 44 Occ=0.000000D+00 E= 2.320318D-01
MO Center= 2.2D-14, -5.3D-03, 2.6D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.942250 1 V fxyz
Vector 45 Occ=0.000000D+00 E= 2.492383D-01
MO Center= 7.2D-13, -5.3D-03, -8.8D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 90.921561 1 V py 19 -75.714151 1 V py
81 -8.384112 1 V fxxy 88 -8.384112 1 V fyzz
86 -8.262702 1 V fyyy 22 -4.559979 1 V py
25 -4.091532 1 V py 15 -3.244840 1 V px
13 3.210847 1 V py 18 2.702113 1 V px
Vector 46 Occ=0.000000D+00 E= 2.492383D-01
MO Center= 3.8D-11, -5.3D-03, 4.3D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 90.915445 1 V px 18 -75.709058 1 V px
83 -8.383548 1 V fxyy 85 -8.383548 1 V fxzz
80 -8.262146 1 V fxxx 21 -4.559672 1 V px
24 -4.091257 1 V px 16 3.245739 1 V py
12 3.210631 1 V px 19 -2.702862 1 V py
Vector 47 Occ=0.000000D+00 E= 2.492383D-01
MO Center= -1.7D-13, -5.3D-03, 1.1D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 90.973314 1 V pz 20 -75.757247 1 V pz
82 -8.388885 1 V fxxz 87 -8.388885 1 V fyyz
89 -8.267405 1 V fzzz 23 -4.562574 1 V pz
26 -4.093861 1 V pz 14 3.212674 1 V pz
15 -1.058935 1 V px 29 1.027132 1 V pz
Vector 48 Occ=0.000000D+00 E= 2.595276D-01
MO Center= -3.4D-11, -5.3D-03, -1.0D-11, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.294282 1 V s 8 11.335650 1 V s
48 -7.343779 1 V dxx 51 -7.343779 1 V dyy
53 -7.343779 1 V dzz 54 -6.499694 1 V dxx
57 -6.499694 1 V dyy 59 -6.499694 1 V dzz
30 -3.052676 1 V dxx 33 -3.052676 1 V dyy
Vector 49 Occ=0.000000D+00 E= 3.990373D-01
MO Center= 6.4D-14, -5.3D-03, 2.1D-13, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.270284 1 V dzz 35 3.355546 1 V dzz
36 -2.135524 1 V dxx 39 -2.134760 1 V dyy
108 1.827593 1 V gxxyy 119 -1.798305 1 V gzzzz
30 -1.678073 1 V dxx 33 -1.677473 1 V dyy
53 -1.521642 1 V dzz 47 1.109233 1 V dzz
Vector 50 Occ=0.000000D+00 E= 3.990373D-01
MO Center= 1.1D-13, -5.3D-03, 2.6D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.697953 1 V dxx 39 -3.698395 1 V dyy
30 2.905815 1 V dxx 33 -2.906162 1 V dyy
110 -1.582837 1 V gxxzz 117 1.582648 1 V gyyzz
105 -1.557285 1 V gxxxx 115 1.557471 1 V gyyyy
48 -1.317702 1 V dxx 51 1.317859 1 V dyy
Vector 51 Occ=0.000000D+00 E= 4.178929D-01
MO Center= 8.3D-14, -5.3D-03, 4.8D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.472469 1 V dxy 31 5.830259 1 V dxy
113 -3.206776 1 V gxyzz 106 -3.175007 1 V gxxxy
111 -3.175007 1 V gxyyy 49 -2.594513 1 V dxy
43 1.950139 1 V dxy 55 0.831006 1 V dxy
91 -0.639483 1 V gxxxy 96 -0.639483 1 V gxyyy
Vector 52 Occ=0.000000D+00 E= 4.178929D-01
MO Center= 6.1D-15, -5.3D-03, 9.3D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.299774 1 V dxz 40 -5.268569 1 V dyz
32 4.135053 1 V dxz 34 -4.110706 1 V dyz
112 -2.274374 1 V gxyyz 107 -2.251842 1 V gxxxz
109 2.260982 1 V gxxyz 114 -2.251842 1 V gxzzz
116 2.238583 1 V gyyyz 118 2.238583 1 V gyzzz
Vector 53 Occ=0.000000D+00 E= 4.178929D-01
MO Center= 6.5D-14, -5.3D-03, 9.7D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.299064 1 V dyz 38 5.269547 1 V dxz
34 4.134499 1 V dyz 32 4.111469 1 V dxz
109 -2.274069 1 V gxxyz 112 -2.261402 1 V gxyyz
116 -2.251540 1 V gyyyz 118 -2.251540 1 V gyzzz
107 -2.238999 1 V gxxxz 114 -2.238999 1 V gxzzz
Vector 54 Occ=0.000000D+00 E= 6.325913D-01
MO Center= 5.7D-11, -5.3D-03, 2.0D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.258545 1 V s 4 18.883460 1 V s
48 -13.732299 1 V dxx 51 -13.732299 1 V dyy
53 -13.732299 1 V dzz 5 -10.536998 1 V s
8 7.329645 1 V s 54 -4.732738 1 V dxx
57 -4.732738 1 V dyy 59 -4.732738 1 V dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V 0.000000 -0.010000 0.000000 0.000000 -0.000000 -0.000000
atom: 1 xyz: 3(+) wall time: 280.5 date: Fri May 13 14:12:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -943.366423722974
One electron energy = -1291.361724937874
Coulomb energy = 381.924338753993
Exchange-Corr. energy = -33.929037539093
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 21.999999999887
Total iterative time = 6.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-2.247396D+01
MO Center= -1.3D-15, -1.6D-15, 5.3D-03, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.959898 1 V s 1 0.213607 1 V s
Vector 3 Occ=2.000000D+00 E=-1.894846D+01
MO Center= -9.3D-18, 2.2D-16, 5.3D-03, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.710338 1 V px 10 -0.704290 1 V py
Vector 4 Occ=2.000000D+00 E=-1.894846D+01
MO Center= 1.7D-15, 1.7D-15, 5.3D-03, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.710484 1 V py 9 0.704163 1 V px
Vector 5 Occ=2.000000D+00 E=-1.894846D+01
MO Center= 1.4D-16, 2.1D-16, 5.3D-03, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.000213 1 V pz
Vector 6 Occ=2.000000D+00 E=-2.816547D+00
MO Center= -2.7D-14, -3.0D-14, 5.3D-03, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.711633 1 V s 4 -0.225607 1 V s
30 0.175385 1 V dxx 33 0.175385 1 V dyy
35 0.175385 1 V dzz 5 -0.171144 1 V s
Vector 7 Occ=2.000000D+00 E=-1.838030D+00
MO Center= 1.5D-14, 1.4D-14, 5.3D-03, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.003282 1 V pz
Vector 8 Occ=2.000000D+00 E=-1.838030D+00
MO Center= -1.3D-14, -5.9D-15, 5.3D-03, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.717255 1 V py 12 0.702016 1 V px
Vector 9 Occ=2.000000D+00 E=-1.838030D+00
MO Center= 3.7D-14, 3.6D-14, 5.3D-03, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.716772 1 V px 13 0.702697 1 V py
Vector 10 Occ=2.000000D+00 E=-3.931775D-01
MO Center= 1.9D-14, 2.2D-14, 5.3D-03, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.961882 1 V dzz 30 -0.480923 1 V dxx
33 -0.480959 1 V dyy
Vector 11 Occ=2.000000D+00 E=-3.931775D-01
MO Center= 3.7D-14, 4.1D-14, 5.3D-03, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.833024 1 V dxx 33 -0.833004 1 V dyy
Vector 12 Occ=0.000000D+00 E=-3.044660D-01
MO Center= -2.0D-13, -2.3D-13, 5.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.688313 1 V s
Vector 13 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -8.9D-15, -1.5D-14, 5.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.199171 1 V dyz 32 1.157323 1 V dxz
52 -0.193565 1 V dyz 50 0.186810 1 V dxz
Vector 14 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -6.9D-14, -6.8D-14, 5.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.202594 1 V dxz 34 1.153606 1 V dyz
50 0.194117 1 V dxz 52 0.186210 1 V dyz
Vector 15 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -5.5D-14, -6.8D-14, 5.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.663972 1 V dxy 49 0.268591 1 V dxy
37 0.183963 1 V dxy
Vector 16 Occ=0.000000D+00 E=-1.833901D-01
MO Center= -1.1D-13, -7.0D-14, 5.3D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.202228 1 V px 16 -1.205797 1 V py
18 -0.638207 1 V px 19 0.640101 1 V py
24 0.269449 1 V px 25 -0.270249 1 V py
Vector 17 Occ=0.000000D+00 E=-1.833901D-01
MO Center= 2.0D-13, 1.9D-13, 5.3D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.205789 1 V px 16 1.202239 1 V py
18 -0.640097 1 V px 19 -0.638213 1 V py
24 0.270247 1 V px 25 0.269451 1 V py
Vector 18 Occ=0.000000D+00 E=-1.833901D-01
MO Center= -3.2D-14, -3.0D-14, 5.3D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.702727 1 V pz 20 -0.903898 1 V pz
26 0.381623 1 V pz
Vector 19 Occ=0.000000D+00 E=-9.159761D-02
MO Center= -7.9D-13, -7.0D-13, 5.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.508177 1 V s 4 -0.729975 1 V s
5 0.215410 1 V s
Vector 20 Occ=0.000000D+00 E=-6.841389D-02
MO Center= -4.3D-13, -4.7D-13, 5.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.702496 1 V dxx 57 -0.702536 1 V dyy
48 0.235581 1 V dxx 51 -0.235594 1 V dyy
30 -0.151246 1 V dxx 33 0.151254 1 V dyy
Vector 21 Occ=0.000000D+00 E=-6.841388D-02
MO Center= -3.1D-13, -1.6D-13, 5.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.811195 1 V dzz 54 -0.405632 1 V dxx
57 -0.405563 1 V dyy 53 0.272033 1 V dzz
35 -0.174649 1 V dzz
Vector 22 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -4.0D-13, 1.2D-12, 5.3D-03, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.880913 1 V px 28 -0.877002 1 V py
18 -0.655212 1 V px 19 0.652303 1 V py
15 0.554631 1 V px 16 -0.552169 1 V py
24 -0.278999 1 V px 25 0.277760 1 V py
Vector 23 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -3.8D-12, -3.7D-12, 5.3D-03, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.881944 1 V py 27 0.876381 1 V px
19 -0.655979 1 V py 18 -0.651841 1 V px
16 0.555280 1 V py 15 0.551778 1 V px
25 -0.279326 1 V py 24 -0.277564 1 V px
Vector 24 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -3.5D-12, -3.1D-12, 5.3D-03, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.242581 1 V pz 20 -0.924216 1 V pz
17 0.782341 1 V pz 26 -0.393545 1 V pz
89 -0.157377 1 V fzzz
Vector 25 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 5.4D-12, 3.7D-12, 5.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.515860 1 V dxy 31 -0.359603 1 V dxy
49 0.309062 1 V dxy
Vector 26 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 2.4D-13, -2.5D-13, 5.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.073260 1 V dxz 58 -1.070492 1 V dyz
32 -0.254606 1 V dxz 34 0.253950 1 V dyz
50 0.218822 1 V dxz 52 -0.218258 1 V dyz
Vector 27 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 3.4D-12, 3.4D-12, 5.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.070499 1 V dxz 58 1.073257 1 V dyz
32 -0.253951 1 V dxz 34 -0.254606 1 V dyz
50 0.218259 1 V dxz 52 0.218822 1 V dyz
Vector 28 Occ=0.000000D+00 E=-3.371847D-02
MO Center= -4.7D-13, -1.8D-12, 5.3D-03, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.414205 1 V s 54 -2.758190 1 V dxx
57 -2.758190 1 V dyy 59 -2.758190 1 V dzz
7 -2.325822 1 V s 48 -0.770086 1 V dxx
51 -0.770086 1 V dyy 53 -0.770086 1 V dzz
4 0.300360 1 V s 30 -0.259498 1 V dxx
Vector 29 Occ=0.000000D+00 E= 1.595929D-02
MO Center= -1.8D-13, 1.7D-12, 5.3D-03, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.215666 1 V py 19 -20.649059 1 V py
15 -3.812854 1 V px 25 -3.531603 1 V py
18 3.003236 1 V px 81 -2.200970 1 V fxxy
88 -2.200970 1 V fyzz 86 -2.171438 1 V fyyy
28 1.584195 1 V py 22 -1.296534 1 V py
Vector 30 Occ=0.000000D+00 E= 1.595929D-02
MO Center= 8.9D-13, 1.8D-13, 5.3D-03, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.215275 1 V px 18 -20.648751 1 V px
16 3.813005 1 V py 24 -3.531551 1 V px
19 -3.003355 1 V py 83 -2.200937 1 V fxyy
85 -2.200937 1 V fxzz 80 -2.171406 1 V fxxx
27 1.584172 1 V px 21 -1.296515 1 V px
Vector 31 Occ=0.000000D+00 E= 1.595929D-02
MO Center= 2.4D-14, 2.7D-14, 5.3D-03, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 26.491097 1 V pz 20 -20.866006 1 V pz
26 -3.568708 1 V pz 82 -2.224094 1 V fxxz
87 -2.224094 1 V fyyz 89 -2.194252 1 V fzzz
29 1.600840 1 V pz 23 -1.310156 1 V pz
14 1.113701 1 V pz
Vector 32 Occ=0.000000D+00 E= 3.639805D-02
MO Center= -4.6D-14, -5.6D-15, 5.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.405652 1 V dzz 59 -1.019219 1 V dzz
35 -0.729795 1 V dzz 48 -0.702766 1 V dxx
51 -0.702887 1 V dyy 54 0.509566 1 V dxx
57 0.509654 1 V dyy 41 -0.457461 1 V dzz
30 0.364866 1 V dxx 33 0.364929 1 V dyy
Vector 33 Occ=0.000000D+00 E= 3.639805D-02
MO Center= -5.3D-14, -1.0D-14, 5.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.217366 1 V dxx 51 -1.217296 1 V dyy
54 -0.882695 1 V dxx 57 0.882644 1 V dyy
30 -0.632039 1 V dxx 33 0.632003 1 V dyy
36 -0.396184 1 V dxx 39 0.396161 1 V dyy
105 0.204696 1 V gxxxx 115 -0.204684 1 V gyyyy
Vector 34 Occ=0.000000D+00 E= 4.788426D-02
MO Center= -4.2D-14, -4.7D-14, 5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.508987 1 V dxy 55 -1.685363 1 V dxy
31 -1.507556 1 V dxy 37 -0.957556 1 V dxy
106 0.469120 1 V gxxxy 111 0.469120 1 V gxyyy
113 0.461071 1 V gxyzz 43 -0.263058 1 V dxy
Vector 35 Occ=0.000000D+00 E= 4.788427D-02
MO Center= -2.9D-14, -1.6D-14, 5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.777955 1 V dxz 52 -1.770308 1 V dyz
56 -1.194307 1 V dxz 58 1.189170 1 V dyz
32 -1.068306 1 V dxz 34 1.063711 1 V dyz
38 -0.678557 1 V dxz 40 0.675639 1 V dyz
107 0.332434 1 V gxxxz 114 0.332434 1 V gxzzz
Vector 36 Occ=0.000000D+00 E= 4.788427D-02
MO Center= -8.3D-15, -1.3D-14, 5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.770349 1 V dxz 52 1.777928 1 V dyz
56 -1.189198 1 V dxz 58 -1.194289 1 V dyz
32 -1.063736 1 V dxz 34 -1.068290 1 V dyz
38 -0.675655 1 V dxz 40 -0.678547 1 V dyz
107 0.331012 1 V gxxxz 114 0.331012 1 V gxzzz
Vector 37 Occ=0.000000D+00 E= 6.292217D-02
MO Center= -4.0D-15, -2.9D-13, 5.3D-03, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.409421 1 V s 7 6.776535 1 V s
54 -5.134253 1 V dxx 57 -5.134253 1 V dyy
59 -5.134253 1 V dzz 4 -3.234856 1 V s
30 -1.481865 1 V dxx 33 -1.481865 1 V dyy
35 -1.481865 1 V dzz 48 -1.427158 1 V dxx
Vector 38 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 1.3D-14, 1.5D-14, 5.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.387338 1 V pz 20 -3.627574 1 V pz
89 -1.406354 1 V fzzz 82 1.126116 1 V fxxz
87 1.126116 1 V fyyz 23 -0.218413 1 V pz
26 -0.217212 1 V pz 14 0.157579 1 V pz
Vector 39 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 6.3D-16, 3.2D-14, 5.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -3.200750 1 V py 15 3.000657 1 V px
19 2.646471 1 V py 18 -2.481028 1 V px
86 1.025994 1 V fyyy 80 -0.961856 1 V fxxx
81 -0.821548 1 V fxxy 88 -0.821550 1 V fyzz
83 0.770194 1 V fxyy 85 0.770191 1 V fxzz
Vector 40 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 2.7D-14, 3.3D-14, 5.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.200748 1 V px 16 3.000660 1 V py
18 -2.646469 1 V px 19 -2.481030 1 V py
80 -1.025994 1 V fxxx 86 -0.961857 1 V fyyy
83 0.821548 1 V fxyy 85 0.821549 1 V fxzz
81 0.770195 1 V fxxy 88 0.770192 1 V fyzz
Vector 41 Occ=0.000000D+00 E= 2.201546D-01
MO Center= -1.6D-15, 4.0D-15, 5.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.431563 1 V fxyy 85 1.431561 1 V fxzz
81 1.350172 1 V fxxy 88 -1.350174 1 V fyzz
Vector 42 Occ=0.000000D+00 E= 2.201546D-01
MO Center= 3.6D-14, 3.6D-14, 5.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.431595 1 V fxxy 88 -1.431594 1 V fyzz
83 1.350135 1 V fxyy 85 -1.350137 1 V fxzz
Vector 43 Occ=0.000000D+00 E= 2.201546D-01
MO Center= 2.1D-14, 2.6D-14, 5.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.967800 1 V fxxz 87 -1.967800 1 V fyyz
Vector 44 Occ=0.000000D+00 E= 2.320318D-01
MO Center= 2.2D-14, 2.3D-14, 5.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.942250 1 V fxyz
Vector 45 Occ=0.000000D+00 E= 2.492383D-01
MO Center= -7.2D-13, 2.3D-11, 5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 90.941910 1 V py 19 -75.731095 1 V py
81 -8.385989 1 V fxxy 88 -8.385989 1 V fyzz
86 -8.264551 1 V fyyy 22 -4.560999 1 V py
25 -4.092448 1 V py 13 3.211565 1 V py
15 -2.612767 1 V px 18 2.175759 1 V px
Vector 46 Occ=0.000000D+00 E= 2.492383D-01
MO Center= -7.0D-12, -2.9D-13, 5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 90.937135 1 V px 18 -75.727120 1 V px
83 -8.385548 1 V fxyy 85 -8.385548 1 V fxzz
80 -8.264117 1 V fxxx 21 -4.560760 1 V px
24 -4.092233 1 V px 12 3.211397 1 V px
16 2.613713 1 V py 19 -2.176547 1 V py
Vector 47 Occ=0.000000D+00 E= 2.492383D-01
MO Center= 5.0D-14, -6.7D-14, 5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 90.974628 1 V pz 20 -75.758341 1 V pz
82 -8.389006 1 V fxxz 87 -8.389006 1 V fyyz
89 -8.267525 1 V fzzz 23 -4.562640 1 V pz
26 -4.093920 1 V pz 14 3.212721 1 V pz
29 1.027147 1 V pz 15 -0.937798 1 V px
Vector 48 Occ=0.000000D+00 E= 2.595276D-01
MO Center= 7.2D-12, -2.0D-11, 5.3D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.294282 1 V s 8 11.335650 1 V s
48 -7.343779 1 V dxx 51 -7.343779 1 V dyy
53 -7.343779 1 V dzz 54 -6.499694 1 V dxx
57 -6.499694 1 V dyy 59 -6.499694 1 V dzz
30 -3.052676 1 V dxx 33 -3.052676 1 V dyy
Vector 49 Occ=0.000000D+00 E= 3.990373D-01
MO Center= 5.2D-14, 1.8D-14, 5.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.270282 1 V dzz 35 3.355545 1 V dzz
36 -2.138234 1 V dxx 39 -2.132048 1 V dyy
108 1.827593 1 V gxxyy 119 -1.798305 1 V gzzzz
30 -1.680203 1 V dxx 33 -1.675342 1 V dyy
53 -1.521641 1 V dzz 47 1.109232 1 V dzz
Vector 50 Occ=0.000000D+00 E= 3.990373D-01
MO Center= 1.1D-13, 5.8D-14, 5.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.696387 1 V dxx 39 -3.699959 1 V dyy
30 2.904584 1 V dxx 33 -2.907390 1 V dyy
110 -1.583506 1 V gxxzz 117 1.581977 1 V gyyzz
105 -1.556625 1 V gxxxx 115 1.558129 1 V gyyyy
48 -1.317144 1 V dxx 51 1.318416 1 V dyy
Vector 51 Occ=0.000000D+00 E= 4.178929D-01
MO Center= 8.3D-14, 1.0D-13, 5.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.472469 1 V dxy 31 5.830259 1 V dxy
113 -3.206776 1 V gxyzz 106 -3.175007 1 V gxxxy
111 -3.175007 1 V gxyyy 49 -2.594513 1 V dxy
43 1.950139 1 V dxy 55 0.831006 1 V dxy
91 -0.639483 1 V gxxxy 96 -0.639483 1 V gxyyy
Vector 52 Occ=0.000000D+00 E= 4.178929D-01
MO Center= -3.9D-15, 8.5D-15, 5.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.312084 1 V dxz 40 -5.256161 1 V dyz
32 4.144658 1 V dxz 34 -4.101025 1 V dyz
112 -2.279657 1 V gxyyz 107 -2.257072 1 V gxxxz
109 2.255658 1 V gxxyz 114 -2.257072 1 V gxzzz
116 2.233311 1 V gyyyz 118 2.233311 1 V gyzzz
Vector 53 Occ=0.000000D+00 E= 4.178929D-01
MO Center= 7.5D-14, 7.7D-14, 5.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.311372 1 V dyz 38 5.257137 1 V dxz
34 4.144103 1 V dyz 32 4.101786 1 V dxz
109 -2.279351 1 V gxxyz 112 -2.256076 1 V gxyyz
116 -2.256770 1 V gyyyz 118 -2.256770 1 V gyzzz
107 -2.233726 1 V gxxxz 114 -2.233726 1 V gxzzz
Vector 54 Occ=0.000000D+00 E= 6.325913D-01
MO Center= -5.2D-12, 3.7D-11, 5.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.258545 1 V s 4 18.883460 1 V s
48 -13.732299 1 V dxx 51 -13.732299 1 V dyy
53 -13.732299 1 V dzz 5 -10.536998 1 V s
8 7.329645 1 V s 54 -4.732738 1 V dxx
57 -4.732738 1 V dyy 59 -4.732738 1 V dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V 0.000000 0.000000 0.010000 0.000000 -0.000000 -0.000000
atom: 1 xyz: 3(-) wall time: 293.4 date: Fri May 13 14:12:19 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -943.366423722974
One electron energy = -1291.361724937874
Coulomb energy = 381.924338753993
Exchange-Corr. energy = -33.929037539093
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 21.999999999887
Total iterative time = 4.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-2.247396D+01
MO Center= -1.3D-15, -1.5D-15, -5.3D-03, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.959898 1 V s 1 0.213607 1 V s
Vector 3 Occ=2.000000D+00 E=-1.894846D+01
MO Center= 2.7D-17, 1.8D-16, -5.3D-03, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.710452 1 V px 10 -0.704176 1 V py
Vector 4 Occ=2.000000D+00 E=-1.894846D+01
MO Center= 1.8D-15, 1.7D-15, -5.3D-03, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.710597 1 V py 9 0.704049 1 V px
Vector 5 Occ=2.000000D+00 E=-1.894846D+01
MO Center= 1.4D-16, 2.1D-16, -5.3D-03, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.000213 1 V pz
Vector 6 Occ=2.000000D+00 E=-2.816547D+00
MO Center= -2.7D-14, -3.0D-14, -5.3D-03, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.711633 1 V s 4 -0.225607 1 V s
30 0.175385 1 V dxx 33 0.175385 1 V dyy
35 0.175385 1 V dzz 5 -0.171144 1 V s
Vector 7 Occ=2.000000D+00 E=-1.838030D+00
MO Center= 1.5D-14, 1.4D-14, -5.3D-03, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.003282 1 V pz
Vector 8 Occ=2.000000D+00 E=-1.838030D+00
MO Center= -1.3D-14, -6.5D-15, -5.3D-03, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.717129 1 V py 12 0.702144 1 V px
Vector 9 Occ=2.000000D+00 E=-1.838030D+00
MO Center= 3.7D-14, 3.7D-14, -5.3D-03, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.716646 1 V px 13 0.702825 1 V py
Vector 10 Occ=2.000000D+00 E=-3.931775D-01
MO Center= 1.9D-14, 2.3D-14, -5.3D-03, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.961882 1 V dzz 30 -0.480943 1 V dxx
33 -0.480939 1 V dyy
Vector 11 Occ=2.000000D+00 E=-3.931775D-01
MO Center= 3.8D-14, 4.1D-14, -5.3D-03, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.833013 1 V dxx 33 -0.833015 1 V dyy
Vector 12 Occ=0.000000D+00 E=-3.044660D-01
MO Center= -2.0D-13, -2.3D-13, -5.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.688313 1 V s
Vector 13 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -9.4D-15, -1.5D-14, -5.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.199286 1 V dyz 32 1.157202 1 V dxz
52 -0.193583 1 V dyz 50 0.186791 1 V dxz
Vector 14 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -6.8D-14, -6.8D-14, -5.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.202710 1 V dxz 34 1.153485 1 V dyz
50 0.194136 1 V dxz 52 0.186191 1 V dyz
Vector 15 Occ=0.000000D+00 E=-2.437927D-01
MO Center= -5.6D-14, -7.0D-14, -5.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.663971 1 V dxy 49 0.268591 1 V dxy
37 0.183963 1 V dxy
Vector 16 Occ=0.000000D+00 E=-1.833901D-01
MO Center= -1.0D-13, -7.0D-14, -5.3D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.202813 1 V px 16 -1.205213 1 V py
18 -0.638517 1 V px 19 0.639791 1 V py
24 0.269580 1 V px 25 -0.270118 1 V py
Vector 17 Occ=0.000000D+00 E=-1.833901D-01
MO Center= 2.0D-13, 1.9D-13, -5.3D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.205205 1 V px 16 1.202825 1 V py
18 -0.639787 1 V px 19 -0.638523 1 V py
24 0.270116 1 V px 25 0.269582 1 V py
Vector 18 Occ=0.000000D+00 E=-1.833901D-01
MO Center= -3.2D-14, -2.8D-14, -5.3D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.702727 1 V pz 20 -0.903898 1 V pz
26 0.381623 1 V pz
Vector 19 Occ=0.000000D+00 E=-9.159761D-02
MO Center= -7.5D-13, -6.8D-13, -5.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.508177 1 V s 4 -0.729975 1 V s
5 0.215410 1 V s
Vector 20 Occ=0.000000D+00 E=-6.841389D-02
MO Center= -3.7D-13, -1.6D-13, -5.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.702495 1 V dxx 57 -0.702536 1 V dyy
48 0.235581 1 V dxx 51 -0.235594 1 V dyy
30 -0.151246 1 V dxx 33 0.151255 1 V dyy
Vector 21 Occ=0.000000D+00 E=-6.841388D-02
MO Center= -2.3D-13, -1.5D-13, -5.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.811195 1 V dzz 54 -0.405633 1 V dxx
57 -0.405562 1 V dyy 53 0.272033 1 V dzz
35 -0.174649 1 V dzz
Vector 22 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -2.9D-13, 6.8D-13, -5.3D-03, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.883043 1 V px 28 -0.874854 1 V py
18 -0.656796 1 V px 19 0.650705 1 V py
15 0.555973 1 V px 16 -0.550817 1 V py
24 -0.279674 1 V px 25 0.277080 1 V py
Vector 23 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -2.3D-12, -2.4D-12, -5.3D-03, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.884074 1 V py 27 0.874237 1 V px
19 -0.657563 1 V py 18 -0.650247 1 V px
16 0.556622 1 V py 15 0.550428 1 V px
25 -0.280000 1 V py 24 -0.276885 1 V px
Vector 24 Occ=0.000000D+00 E=-6.270322D-02
MO Center= -3.2D-12, -1.9D-12, -5.3D-03, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.242583 1 V pz 20 -0.924218 1 V pz
17 0.782343 1 V pz 26 -0.393546 1 V pz
89 -0.157377 1 V fzzz
Vector 25 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 3.8D-12, 2.8D-12, -5.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.515860 1 V dxy 31 -0.359603 1 V dxy
49 0.309062 1 V dxy
Vector 26 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 7.3D-13, -7.4D-13, -5.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.072856 1 V dxz 58 -1.070896 1 V dyz
32 -0.254511 1 V dxz 34 0.254046 1 V dyz
50 0.218740 1 V dxz 52 -0.218341 1 V dyz
Vector 27 Occ=0.000000D+00 E=-6.154626D-02
MO Center= 2.6D-12, 2.6D-12, -5.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.070903 1 V dxz 58 1.072853 1 V dyz
32 -0.254047 1 V dxz 34 -0.254510 1 V dyz
50 0.218342 1 V dxz 52 0.218739 1 V dyz
Vector 28 Occ=0.000000D+00 E=-3.371847D-02
MO Center= -5.7D-13, -1.9D-12, -5.3D-03, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.414205 1 V s 54 -2.758190 1 V dxx
57 -2.758190 1 V dyy 59 -2.758190 1 V dzz
7 -2.325822 1 V s 48 -0.770086 1 V dxx
51 -0.770086 1 V dyy 53 -0.770086 1 V dzz
4 0.300360 1 V s 30 -0.259498 1 V dxx
Vector 29 Occ=0.000000D+00 E= 1.595929D-02
MO Center= -2.6D-13, 1.7D-12, -5.3D-03, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.055350 1 V py 19 -20.522785 1 V py
15 -4.787199 1 V px 18 3.770691 1 V px
25 -3.510007 1 V py 81 -2.187511 1 V fxxy
88 -2.187511 1 V fyzz 86 -2.158159 1 V fyyy
28 1.574508 1 V py 22 -1.288606 1 V py
Vector 30 Occ=0.000000D+00 E= 1.595929D-02
MO Center= 9.2D-13, 2.4D-13, -5.3D-03, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.054966 1 V px 18 -20.522483 1 V px
16 4.787364 1 V py 19 -3.770820 1 V py
24 -3.509955 1 V px 83 -2.187479 1 V fxyy
85 -2.187479 1 V fxzz 80 -2.158127 1 V fxxx
27 1.574484 1 V px 21 -1.288587 1 V px
Vector 31 Occ=0.000000D+00 E= 1.595929D-02
MO Center= 2.2D-14, 3.0D-14, -5.3D-03, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 26.491098 1 V pz 20 -20.866007 1 V pz
26 -3.568708 1 V pz 82 -2.224095 1 V fxxz
87 -2.224095 1 V fyyz 89 -2.194252 1 V fzzz
29 1.600840 1 V pz 23 -1.310156 1 V pz
14 1.113702 1 V pz
Vector 32 Occ=0.000000D+00 E= 3.639805D-02
MO Center= -4.7D-14, -8.6D-15, -5.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.405652 1 V dzz 59 -1.019219 1 V dzz
35 -0.729795 1 V dzz 48 -0.702828 1 V dxx
51 -0.702824 1 V dyy 54 0.509611 1 V dxx
57 0.509608 1 V dyy 41 -0.457461 1 V dzz
30 0.364899 1 V dxx 33 0.364897 1 V dyy
Vector 33 Occ=0.000000D+00 E= 3.639805D-02
MO Center= -1.8D-14, 1.1D-14, -5.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.217329 1 V dxx 51 -1.217332 1 V dyy
54 -0.882669 1 V dxx 57 0.882671 1 V dyy
30 -0.632021 1 V dxx 33 0.632022 1 V dyy
36 -0.396172 1 V dxx 39 0.396173 1 V dyy
105 0.204690 1 V gxxxx 115 -0.204690 1 V gyyyy
Vector 34 Occ=0.000000D+00 E= 4.788426D-02
MO Center= -4.1D-14, -5.9D-14, -5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.508987 1 V dxy 55 -1.685363 1 V dxy
31 -1.507556 1 V dxy 37 -0.957556 1 V dxy
106 0.469120 1 V gxxxy 111 0.469120 1 V gxyyy
113 0.461071 1 V gxyzz 43 -0.263058 1 V dxy
Vector 35 Occ=0.000000D+00 E= 4.788427D-02
MO Center= -1.6D-14, -3.0D-14, -5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.776958 1 V dxz 52 -1.771308 1 V dyz
56 -1.193637 1 V dxz 58 1.189842 1 V dyz
32 -1.067707 1 V dxz 34 1.064312 1 V dyz
38 -0.678177 1 V dxz 40 0.676021 1 V dyz
107 0.332248 1 V gxxxz 114 0.332248 1 V gxzzz
Vector 36 Occ=0.000000D+00 E= 4.788427D-02
MO Center= -6.3D-15, -9.8D-15, -5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.771349 1 V dxz 52 1.776932 1 V dyz
56 -1.189869 1 V dxz 58 -1.193619 1 V dyz
32 -1.064337 1 V dxz 34 -1.067691 1 V dyz
38 -0.676036 1 V dxz 40 -0.678167 1 V dyz
107 0.331199 1 V gxxxz 114 0.331199 1 V gxzzz
Vector 37 Occ=0.000000D+00 E= 6.292217D-02
MO Center= -1.0D-13, -1.1D-13, -5.3D-03, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.409421 1 V s 7 6.776535 1 V s
54 -5.134253 1 V dxx 57 -5.134253 1 V dyy
59 -5.134253 1 V dzz 4 -3.234856 1 V s
30 -1.481865 1 V dxx 33 -1.481865 1 V dyy
35 -1.481865 1 V dzz 48 -1.427158 1 V dxx
Vector 38 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 1.5D-14, 1.9D-14, -5.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.387338 1 V pz 20 -3.627574 1 V pz
89 -1.406354 1 V fzzz 82 1.126116 1 V fxxz
87 1.126116 1 V fyyz 23 -0.218413 1 V pz
26 -0.217212 1 V pz 14 0.157579 1 V pz
Vector 39 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 3.6D-15, 3.1D-14, -5.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -3.163197 1 V py 15 3.040219 1 V px
19 2.615420 1 V py 18 -2.513738 1 V px
86 1.013957 1 V fyyy 80 -0.974538 1 V fxxx
81 -0.811909 1 V fxxy 88 -0.811911 1 V fyzz
83 0.780348 1 V fxyy 85 0.780346 1 V fxzz
Vector 40 Occ=0.000000D+00 E= 2.157420D-01
MO Center= 3.1D-14, 3.4D-14, -5.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.163195 1 V px 16 3.040222 1 V py
18 -2.615418 1 V px 19 -2.513741 1 V py
80 -1.013956 1 V fxxx 86 -0.974539 1 V fyyy
83 0.811908 1 V fxyy 85 0.811910 1 V fxzz
81 0.780349 1 V fxxy 88 0.780347 1 V fyzz
Vector 41 Occ=0.000000D+00 E= 2.201546D-01
MO Center= -1.2D-15, 4.3D-15, -5.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.430026 1 V fxyy 85 1.430025 1 V fxzz
81 1.351799 1 V fxxy 88 -1.351801 1 V fyzz
Vector 42 Occ=0.000000D+00 E= 2.201546D-01
MO Center= 3.7D-14, 3.7D-14, -5.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.430059 1 V fxxy 88 -1.430057 1 V fyzz
83 1.351762 1 V fxyy 85 -1.351764 1 V fxzz
Vector 43 Occ=0.000000D+00 E= 2.201546D-01
MO Center= 2.2D-14, 2.6D-14, -5.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.967800 1 V fxxz 87 -1.967800 1 V fyyz
Vector 44 Occ=0.000000D+00 E= 2.320318D-01
MO Center= 2.1D-14, 2.5D-14, -5.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.942250 1 V fxyz
Vector 45 Occ=0.000000D+00 E= 2.492383D-01
MO Center= -8.1D-13, 2.0D-11, -5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 90.912713 1 V py 19 -75.706783 1 V py
81 -8.383296 1 V fxxy 88 -8.383296 1 V fyzz
86 -8.261898 1 V fyyy 22 -4.559535 1 V py
25 -4.091134 1 V py 15 -3.483474 1 V px
13 3.210534 1 V py 18 2.900833 1 V px
Vector 46 Occ=0.000000D+00 E= 2.492383D-01
MO Center= -4.9D-12, -3.0D-13, -5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 90.908040 1 V px 18 -75.702890 1 V px
83 -8.382865 1 V fxyy 85 -8.382865 1 V fxzz
80 -8.261473 1 V fxxx 21 -4.559301 1 V px
24 -4.090924 1 V px 16 3.484434 1 V py
12 3.210369 1 V px 19 -2.901632 1 V py
Vector 47 Occ=0.000000D+00 E= 2.492383D-01
MO Center= -8.0D-14, -7.0D-14, -5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 90.974724 1 V pz 20 -75.758421 1 V pz
82 -8.389015 1 V fxxz 87 -8.389015 1 V fyyz
89 -8.267533 1 V fzzz 23 -4.562645 1 V pz
26 -4.093925 1 V pz 14 3.212724 1 V pz
29 1.027148 1 V pz 15 -0.928612 1 V px
Vector 48 Occ=0.000000D+00 E= 2.595276D-01
MO Center= 5.4D-12, -1.7D-11, -5.3D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.294282 1 V s 8 11.335650 1 V s
48 -7.343779 1 V dxx 51 -7.343779 1 V dyy
53 -7.343779 1 V dzz 54 -6.499694 1 V dxx
57 -6.499694 1 V dyy 59 -6.499694 1 V dzz
30 -3.052676 1 V dxx 33 -3.052676 1 V dyy
Vector 49 Occ=0.000000D+00 E= 3.990373D-01
MO Center= 4.7D-14, 9.1D-15, -5.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.270283 1 V dzz 35 3.355546 1 V dzz
36 -2.137232 1 V dxx 39 -2.133051 1 V dyy
108 1.827593 1 V gxxyy 119 -1.798305 1 V gzzzz
30 -1.679416 1 V dxx 33 -1.676130 1 V dyy
53 -1.521641 1 V dzz 47 1.109232 1 V dzz
Vector 50 Occ=0.000000D+00 E= 3.990373D-01
MO Center= 7.0D-14, 4.0D-14, -5.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.696966 1 V dxx 39 -3.699380 1 V dyy
30 2.905039 1 V dxx 33 -2.906936 1 V dyy
110 -1.583259 1 V gxxzz 117 1.582225 1 V gyyzz
105 -1.556869 1 V gxxxx 115 1.557886 1 V gyyyy
48 -1.317350 1 V dxx 51 1.318210 1 V dyy
Vector 51 Occ=0.000000D+00 E= 4.178929D-01
MO Center= 8.4D-14, 1.1D-13, -5.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.472468 1 V dxy 31 5.830258 1 V dxy
113 -3.206776 1 V gxyzz 106 -3.175006 1 V gxxxy
111 -3.175006 1 V gxyyy 49 -2.594512 1 V dxy
43 1.950139 1 V dxy 55 0.831006 1 V dxy
91 -0.639483 1 V gxxxy 96 -0.639483 1 V gxyyy
Vector 52 Occ=0.000000D+00 E= 4.178929D-01
MO Center= -3.8D-15, 9.2D-15, -5.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.302432 1 V dxz 40 -5.265894 1 V dyz
32 4.137127 1 V dxz 34 -4.108619 1 V dyz
112 -2.275514 1 V gxyyz 107 -2.252971 1 V gxxxz
109 2.259834 1 V gxxyz 114 -2.252971 1 V gxzzz
116 2.237447 1 V gyyyz 118 2.237447 1 V gyzzz
Vector 53 Occ=0.000000D+00 E= 4.178929D-01
MO Center= 8.2D-14, 8.3D-14, -5.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.301721 1 V dyz 38 5.266872 1 V dxz
34 4.136573 1 V dyz 32 4.109382 1 V dxz
109 -2.275210 1 V gxxyz 112 -2.260254 1 V gxyyz
116 -2.252669 1 V gyyyz 118 -2.252669 1 V gyzzz
107 -2.237862 1 V gxxxz 114 -2.237862 1 V gxzzz
Vector 54 Occ=0.000000D+00 E= 6.325913D-01
MO Center= -5.5D-12, 3.7D-11, -5.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.258545 1 V s 4 18.883460 1 V s
48 -13.732299 1 V dxx 51 -13.732299 1 V dyy
53 -13.732299 1 V dzz 5 -10.536998 1 V s
8 7.329645 1 V s 54 -4.732738 1 V dxx
57 -4.732738 1 V dyy 59 -4.732738 1 V dzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 V 0.000000 0.000000 -0.010000 0.000000 -0.000000 -0.000000
finite difference hessian delta = 1.000000000000000E-002
1 2 3
1 -0.0000 -0.0000 0.0000
2 -0.0000 0.0000 -0.0000
3 0.0000 -0.0000 -0.0000
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-157402-perm/dft-pbe0-157402.hess
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-157402-perm/dft-pbe0-157402.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
--------------------------------------------------------------------------
V 1 0.0000000D+00 0.0000000D+00 0.0000000D+00 5.0944000D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 -1.00612D-23
2 -9.51182D-24 1.29023D-23
3 5.55570D-24 -5.25542D-24 -3.99991D-24
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3
Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
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
Dependent rotation vector no. 2
found in ECKART; assuming linear geometry
Dependent rotation vector no. 3
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:0.0000D+00
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 0.00000D+00
2 0.00000D+00 0.00000D+00
3 0.00000D+00 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 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.000000 cm-1 ( 0.000000 K)
C= 0.000000 cm-1 ( 0.000000 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Atom
Zero-Point correction to Energy = 0.000 kcal/mol ( 0.000000 au)
Thermal correction to Energy = 0.888 kcal/mol ( 0.001416 au)
Thermal correction to Enthalpy = 1.481 kcal/mol ( 0.002359 au)
Total Entropy = 37.691 cal/mol-K
- Translational = 37.691 cal/mol-K (mol. weight = 50.9440)
- Rotational = 0.000 cal/mol-K (symmetry # = 1)
- Vibrational = 0.000 cal/mol-K
Cv (constant volume heat capacity) = 2.979 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 0.000 cal/mol-K
- Vibrational = 0.000 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3
P.Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
vib:animation F
Task times cpu: 67.2s wall: 71.0s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
V aug-cc-pVTZ 25 119 8s7p5d3f2g
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 23.000 2.223
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000000 0.00000000 0.00000000 2.223
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 128, 0 ) 0
number of -cosmo- surface points = 128
molecular surface = 62.100 angstrom**2
molecular volume = 46.016 angstrom**3
G(cav/disp) = 1.170 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 1
No. of electrons : 22
Alpha electrons : 11
Beta electrons : 11
Charge : 1
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: 119
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
V 1.35 112 15.0 590
Grid pruning is: on
Number of quadrature shells: 112
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
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 23.000 2.223
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000000 0.00000000 0.00000000 2.223
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 128, 0 ) 0
number of -cosmo- surface points = 128
molecular surface = 62.100 angstrom**2
molecular volume = 46.016 angstrom**3
G(cav/disp) = 1.170 kcal/mol
...... end of -cosmo- initialization ......
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
2.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=V1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
COSMO gas phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -943.3664237227 2.61D-05 9.69D-06 301.9
COSMO solvation phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -943.4850188946 2.88D-02 1.54D-02 308.7
2 -943.4850761071 9.38D-03 4.22D-03 337.7
3 -943.4849818525 2.16D-04 8.49D-05 483.4
Total DFT energy = -943.484981852480
One electron energy = -1286.049273318582
Coulomb energy = 381.773327119223
Exchange-Corr. energy = -33.922781350370
Nuclear repulsion energy = 0.000000000000
COSMO energy = -5.286254302751
Numeric. integr. density = 21.999999999887
Total iterative time = 187.3s
COSMO solvation results
-----------------------
gas phase energy = -943.366423722660
sol phase energy = -943.484981852480
(electrostatic) solvation energy = 0.118558129819 ( 74.40 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970810D+02
MO Center= -2.4D-19, -1.2D-18, -5.8D-19, r^2= 1.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.980083 1 V s 2 -0.204430 1 V s
Vector 2 Occ=2.000000D+00 E=-2.224655D+01
MO Center= -3.6D-16, -2.4D-15, -1.8D-15, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.959864 1 V s 1 0.213596 1 V s
Vector 3 Occ=2.000000D+00 E=-1.872100D+01
MO Center= -7.7D-16, 9.6D-16, 2.6D-16, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.709776 1 V px 10 -0.705003 1 V py
Vector 4 Occ=2.000000D+00 E=-1.872100D+01
MO Center= 1.7D-15, 1.7D-15, 2.2D-16, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.709779 1 V py 9 0.705001 1 V px
Vector 5 Occ=2.000000D+00 E=-1.872100D+01
MO Center= 1.8D-16, 2.1D-16, 1.9D-15, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.000404 1 V pz
Vector 6 Occ=2.000000D+00 E=-2.588386D+00
MO Center= -2.6D-14, -2.8D-14, -3.4D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.711934 1 V s 4 -0.226700 1 V s
30 0.175733 1 V dxx 33 0.175733 1 V dyy
35 0.175733 1 V dzz 5 -0.170842 1 V s
Vector 7 Occ=2.000000D+00 E=-1.609652D+00
MO Center= 1.3D-14, 1.4D-14, 1.7D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.003698 1 V pz
Vector 8 Occ=2.000000D+00 E=-1.609652D+00
MO Center= -1.2D-14, -6.4D-15, 1.7D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.710693 1 V px 13 -0.708797 1 V py
Vector 9 Occ=2.000000D+00 E=-1.609652D+00
MO Center= 3.7D-14, 3.6D-14, 1.7D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.708749 1 V px 13 0.710744 1 V py
Vector 10 Occ=2.000000D+00 E=-1.639894D-01
MO Center= 1.9D-14, 2.2D-14, 6.0D-14, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.938323 1 V dzz 30 -0.469247 1 V dxx
33 -0.469076 1 V dyy
Vector 11 Occ=2.000000D+00 E=-1.639894D-01
MO Center= 3.7D-14, 4.1D-14, 1.5D-14, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.812562 1 V dxx 33 -0.812661 1 V dyy
Vector 12 Occ=0.000000D+00 E=-8.369656D-02
MO Center= -1.0D-13, -1.1D-13, -1.3D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.445408 1 V s 7 0.254840 1 V s
3 -0.154481 1 V s
Vector 13 Occ=0.000000D+00 E=-1.589021D-02
MO Center= -2.5D-14, -3.9D-14, -1.0D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.587010 1 V dxy 49 0.300789 1 V dxy
Vector 14 Occ=0.000000D+00 E=-1.589021D-02
MO Center= -6.2D-16, -1.6D-14, -3.7D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.126798 1 V dxz 34 -1.117622 1 V dyz
50 0.213564 1 V dxz 52 -0.211825 1 V dyz
Vector 15 Occ=0.000000D+00 E=-1.589021D-02
MO Center= -3.4D-14, -3.5D-14, -5.1D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.126730 1 V dyz 32 1.117694 1 V dxz
52 0.213551 1 V dyz 50 0.211839 1 V dxz
Vector 16 Occ=0.000000D+00 E= 4.769674D-03
MO Center= 2.4D-13, 2.8D-13, -8.4D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.679318 1 V px 16 1.677740 1 V py
18 -1.168103 1 V px 19 -1.167005 1 V py
27 0.522742 1 V px 28 0.522251 1 V py
81 -0.173844 1 V fxxy 83 -0.174008 1 V fxyy
85 -0.174008 1 V fxzz 88 -0.173844 1 V fyzz
Vector 17 Occ=0.000000D+00 E= 4.769674D-03
MO Center= -2.8D-13, 2.1D-13, -3.2D-14, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.677740 1 V px 16 -1.679318 1 V py
18 -1.167005 1 V px 19 1.168103 1 V py
27 0.522251 1 V px 28 -0.522742 1 V py
81 0.174008 1 V fxxy 83 -0.173844 1 V fxyy
85 -0.173844 1 V fxzz 88 0.174008 1 V fyzz
Vector 18 Occ=0.000000D+00 E= 4.769675D-03
MO Center= -2.8D-14, 1.3D-14, 3.3D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.373799 1 V pz 20 -1.651172 1 V pz
29 0.738922 1 V pz 82 -0.245969 1 V fxxz
87 -0.245969 1 V fyyz 89 -0.213754 1 V fzzz
Vector 19 Occ=0.000000D+00 E= 1.322591D-02
MO Center= -7.1D-14, -5.1D-13, -5.2D-13, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.609613 1 V s 54 -1.667297 1 V dxx
57 -1.667297 1 V dyy 59 -1.667297 1 V dzz
7 -1.128527 1 V s 48 -0.475172 1 V dxx
51 -0.475172 1 V dyy 53 -0.475172 1 V dzz
4 -0.430107 1 V s 30 -0.298622 1 V dxx
Vector 20 Occ=0.000000D+00 E= 4.346440D-02
MO Center= 5.7D-13, 5.3D-14, -9.5D-14, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.797126 1 V px 18 -9.003241 1 V px
24 -1.918849 1 V px 16 1.690969 1 V py
27 1.547316 1 V px 19 -1.410024 1 V py
80 -1.010291 1 V fxxx 83 -0.977255 1 V fxyy
85 -0.977255 1 V fxzz 21 -0.543883 1 V px
Vector 21 Occ=0.000000D+00 E= 4.346440D-02
MO Center= -1.5D-13, 3.3D-13, 7.3D-14, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.797126 1 V py 19 -9.003241 1 V py
25 -1.918849 1 V py 15 -1.690969 1 V px
28 1.547316 1 V py 18 1.410024 1 V px
86 -1.010291 1 V fyyy 81 -0.977255 1 V fxxy
88 -0.977255 1 V fyzz 22 -0.543883 1 V py
Vector 22 Occ=0.000000D+00 E= 4.346440D-02
MO Center= -2.7D-14, 2.3D-14, 5.2D-13, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.928738 1 V pz 20 -9.112987 1 V pz
26 -1.942239 1 V pz 29 1.566177 1 V pz
89 -1.022606 1 V fzzz 82 -0.989167 1 V fxxz
87 -0.989167 1 V fyyz 23 -0.550512 1 V pz
14 0.496038 1 V pz
Vector 23 Occ=0.000000D+00 E= 5.731179D-02
MO Center= 1.1D-13, -3.0D-14, -3.4D-17, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.945246 1 V dxx 57 -0.945245 1 V dyy
36 0.183653 1 V dxx 39 -0.183652 1 V dyy
48 -0.167610 1 V dxx 51 0.167610 1 V dyy
Vector 24 Occ=0.000000D+00 E= 5.731179D-02
MO Center= 6.5D-14, 3.0D-14, 1.4D-13, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.091475 1 V dzz 54 -0.545737 1 V dxx
57 -0.545739 1 V dyy 41 0.212064 1 V dzz
53 -0.193540 1 V dzz
Vector 25 Occ=0.000000D+00 E= 6.202317D-02
MO Center= 1.5D-13, 7.2D-14, -1.5D-16, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.928694 1 V dxy 49 -0.452892 1 V dxy
37 0.390321 1 V dxy 106 -0.202169 1 V gxxxy
111 -0.202169 1 V gxyyy 113 -0.199982 1 V gxyzz
Vector 26 Occ=0.000000D+00 E= 6.202317D-02
MO Center= 1.5D-14, 1.5D-14, 1.3D-14, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.362331 1 V dxz 58 1.365255 1 V dyz
50 -0.319900 1 V dxz 52 -0.320586 1 V dyz
38 0.275703 1 V dxz 40 0.276295 1 V dyz
Vector 27 Occ=0.000000D+00 E= 6.202317D-02
MO Center= 3.2D-14, -3.1D-14, 3.5D-14, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.365253 1 V dxz 58 -1.362330 1 V dyz
50 -0.320586 1 V dxz 52 0.319899 1 V dyz
38 0.276294 1 V dxz 40 -0.275703 1 V dyz
Vector 28 Occ=0.000000D+00 E= 6.521773D-02
MO Center= 7.8D-14, -2.6D-13, -4.1D-13, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 10.347560 1 V s 54 -3.822320 1 V dxx
57 -3.822320 1 V dyy 59 -3.822320 1 V dzz
48 -1.165819 1 V dxx 51 -1.165819 1 V dyy
53 -1.165819 1 V dzz 30 -0.634711 1 V dxx
33 -0.634711 1 V dyy 35 -0.634711 1 V dzz
Vector 29 Occ=0.000000D+00 E= 1.534599D-01
MO Center= -1.2D-12, -2.0D-13, -5.7D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 38.573832 1 V px 18 -30.781378 1 V px
16 7.166462 1 V py 19 -5.718736 1 V py
24 -3.635106 1 V px 83 -3.365562 1 V fxyy
85 -3.365562 1 V fxzz 80 -3.325251 1 V fxxx
21 -1.917447 1 V px 12 1.521268 1 V px
Vector 30 Occ=0.000000D+00 E= 1.534599D-01
MO Center= -7.1D-14, 2.9D-13, 3.5D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 38.573825 1 V py 19 -30.781372 1 V py
15 -7.166456 1 V px 18 5.718731 1 V px
25 -3.635106 1 V py 81 -3.365562 1 V fxxy
88 -3.365562 1 V fyzz 86 -3.325250 1 V fyyy
22 -1.917446 1 V py 13 1.521268 1 V py
Vector 31 Occ=0.000000D+00 E= 1.534599D-01
MO Center= -6.7D-15, 2.0D-14, -1.6D-13, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 39.233889 1 V pz 20 -31.308094 1 V pz
26 -3.697308 1 V pz 82 -3.423152 1 V fxxz
87 -3.423152 1 V fyyz 89 -3.382151 1 V fzzz
23 -1.950257 1 V pz 14 1.547299 1 V pz
29 1.221923 1 V pz 72 -0.168345 1 V fxxz
Vector 32 Occ=0.000000D+00 E= 1.882260D-01
MO Center= 5.7D-13, -3.6D-13, -2.6D-13, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.415214 1 V s 8 10.639842 1 V s
54 -5.356817 1 V dxx 57 -5.356817 1 V dyy
59 -5.356817 1 V dzz 4 -3.266092 1 V s
48 -2.592666 1 V dxx 51 -2.592666 1 V dyy
53 -2.592666 1 V dzz 30 -1.956662 1 V dxx
Vector 33 Occ=0.000000D+00 E= 2.072466D-01
MO Center= 3.7D-14, -1.8D-15, -3.7D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.351175 1 V dxx 51 -1.351164 1 V dyy
30 -0.971936 1 V dxx 33 0.971927 1 V dyy
36 -0.753802 1 V dxx 39 0.753795 1 V dyy
54 -0.660103 1 V dxx 57 0.660097 1 V dyy
105 0.374572 1 V gxxxx 115 -0.374569 1 V gyyyy
Vector 34 Occ=0.000000D+00 E= 2.072466D-01
MO Center= 5.8D-15, 2.7D-14, 5.9D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.560196 1 V dzz 35 -1.122290 1 V dzz
41 -0.870412 1 V dzz 48 -0.780088 1 V dxx
51 -0.780108 1 V dyy 59 -0.762218 1 V dzz
30 0.561138 1 V dxx 33 0.561152 1 V dyy
36 0.435200 1 V dxx 39 0.435211 1 V dyy
Vector 35 Occ=0.000000D+00 E= 2.220420D-01
MO Center= 5.6D-14, -6.6D-15, -4.0D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.722941 1 V dxy 31 -2.193513 1 V dxy
37 -1.660496 1 V dxy 55 -1.270555 1 V dxy
106 0.803051 1 V gxxxy 111 0.803051 1 V gxyyy
113 0.797200 1 V gxyzz 43 -0.443603 1 V dxy
98 0.154098 1 V gxyzz 91 0.151328 1 V gxxxy
Vector 36 Occ=0.000000D+00 E= 2.220420D-01
MO Center= 3.0D-14, -2.9D-14, 3.0D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.921370 1 V dxz 52 -1.929441 1 V dyz
32 -1.547794 1 V dxz 34 1.554295 1 V dyz
38 -1.171685 1 V dxz 40 1.176606 1 V dyz
56 -0.896533 1 V dxz 58 0.900299 1 V dyz
107 0.566652 1 V gxxxz 116 -0.569032 1 V gyyyz
Vector 37 Occ=0.000000D+00 E= 2.220420D-01
MO Center= 3.2D-15, -3.1D-16, 1.4D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.929441 1 V dxz 52 1.921370 1 V dyz
32 -1.554295 1 V dxz 34 -1.547794 1 V dyz
38 -1.176606 1 V dxz 40 -1.171685 1 V dyz
56 -0.900299 1 V dxz 58 -0.896533 1 V dyz
107 0.569032 1 V gxxxz 114 0.569032 1 V gxzzz
Vector 38 Occ=0.000000D+00 E= 4.021405D-01
MO Center= -3.6D-11, 2.1D-12, -1.3D-11, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.797163 1 V s 8 10.044151 1 V s
48 -8.519843 1 V dxx 51 -8.519843 1 V dyy
53 -8.519843 1 V dzz 54 -5.997115 1 V dxx
57 -5.997115 1 V dyy 59 -5.997115 1 V dzz
30 -3.089999 1 V dxx 33 -3.089999 1 V dyy
Vector 39 Occ=0.000000D+00 E= 4.129579D-01
MO Center= 3.4D-11, -1.8D-13, -2.5D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 92.149079 1 V px 18 -76.093355 1 V px
80 -9.041305 1 V fxxx 83 -8.808171 1 V fxyy
85 -8.808171 1 V fxzz 21 -4.677398 1 V px
24 -3.789253 1 V px 12 3.430949 1 V px
27 0.880901 1 V px 70 -0.426906 1 V fxxx
Vector 40 Occ=0.000000D+00 E= 4.129579D-01
MO Center= 1.0D-14, -2.3D-12, -7.2D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 92.149078 1 V py 19 -76.093354 1 V py
86 -9.041304 1 V fyyy 81 -8.808171 1 V fxxy
88 -8.808171 1 V fyzz 22 -4.677398 1 V py
25 -3.789253 1 V py 13 3.430949 1 V py
28 0.880901 1 V py 76 -0.426906 1 V fyyy
Vector 41 Occ=0.000000D+00 E= 4.129579D-01
MO Center= -5.6D-14, -1.3D-13, 1.2D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 92.149303 1 V pz 20 -76.093540 1 V pz
89 -9.041327 1 V fzzz 82 -8.808192 1 V fxxz
87 -8.808192 1 V fyyz 23 -4.677410 1 V pz
26 -3.789263 1 V pz 14 3.430958 1 V pz
29 0.880903 1 V pz 79 -0.426907 1 V fzzz
Vector 42 Occ=0.000000D+00 E= 4.344937D-01
MO Center= 3.3D-14, -4.6D-14, -3.6D-15, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.527357 1 V px 18 -5.410277 1 V px
16 -4.952507 1 V py 19 4.104944 1 V py
83 -1.850607 1 V fxyy 85 -1.850604 1 V fxzz
81 1.404108 1 V fxxy 88 1.404110 1 V fyzz
21 -0.332462 1 V px 24 -0.257217 1 V px
Vector 43 Occ=0.000000D+00 E= 4.344937D-01
MO Center= 1.1D-14, 1.8D-14, -7.3D-15, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.527361 1 V py 19 -5.410280 1 V py
15 4.952506 1 V px 18 -4.104942 1 V px
81 -1.850608 1 V fxxy 88 -1.850605 1 V fyzz
83 -1.404108 1 V fxyy 85 -1.404110 1 V fxzz
22 -0.332462 1 V py 25 -0.257217 1 V py
Vector 44 Occ=0.000000D+00 E= 4.344937D-01
MO Center= -4.0D-15, -9.9D-15, -6.0D-15, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.193518 1 V pz 20 -6.791294 1 V pz
82 -2.322986 1 V fxxz 87 -2.322986 1 V fyyz
23 -0.417326 1 V pz 26 -0.322874 1 V pz
14 0.303216 1 V pz 89 0.211761 1 V fzzz
Vector 45 Occ=0.000000D+00 E= 4.394906D-01
MO Center= -1.1D-14, -9.9D-15, -4.2D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.439184 1 V fxyy 85 -1.439186 1 V fxzz
81 1.351115 1 V fxxy 88 -1.351113 1 V fyzz
Vector 46 Occ=0.000000D+00 E= 4.394906D-01
MO Center= -3.7D-15, -3.0D-15, -4.2D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.440929 1 V fxxy 88 -1.440931 1 V fyzz
83 -1.349529 1 V fxyy 85 1.349526 1 V fxzz
Vector 47 Occ=0.000000D+00 E= 4.394906D-01
MO Center= -4.7D-15, -1.9D-15, -1.1D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.972936 1 V fxxz 87 -1.972936 1 V fyyz
Vector 48 Occ=0.000000D+00 E= 4.513860D-01
MO Center= -2.9D-15, -1.1D-15, -4.2D-16, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.956934 1 V fxyz 74 -0.180710 1 V fxyz
Vector 49 Occ=0.000000D+00 E= 6.029203D-01
MO Center= 5.1D-14, 1.1D-13, 2.9D-15, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.735315 1 V dxx 39 -3.734919 1 V dyy
30 2.932941 1 V dxx 33 -2.932630 1 V dyy
110 -1.623501 1 V gxxzz 117 1.623673 1 V gyyzz
105 -1.597289 1 V gxxxx 115 1.597120 1 V gyyyy
48 -1.219777 1 V dxx 51 1.219648 1 V dyy
Vector 50 Occ=0.000000D+00 E= 6.029203D-01
MO Center= 3.1D-14, 4.8D-15, 6.1D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.312942 1 V dzz 35 3.386489 1 V dzz
36 -2.156128 1 V dxx 39 -2.156814 1 V dyy
108 1.874757 1 V gxxyy 119 -1.844293 1 V gzzzz
30 -1.692975 1 V dxx 33 -1.693514 1 V dyy
53 -1.408403 1 V dzz 47 1.115463 1 V dzz
Vector 51 Occ=0.000000D+00 E= 6.234443D-01
MO Center= 2.7D-14, 8.1D-14, 3.1D-15, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.526936 1 V dxy 31 5.864565 1 V dxy
113 -3.276540 1 V gxyzz 106 -3.244686 1 V gxxxy
111 -3.244686 1 V gxyyy 49 -2.399265 1 V dxy
43 1.955882 1 V dxy 55 0.712097 1 V dxy
91 -0.653559 1 V gxxxy 96 -0.653559 1 V gxyyy
Vector 52 Occ=0.000000D+00 E= 6.234443D-01
MO Center= -2.0D-14, 2.3D-14, 7.0D-14, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.332980 1 V dxz 40 -5.311697 1 V dyz
32 4.155158 1 V dxz 34 -4.138575 1 V dyz
109 2.312227 1 V gxxyz 112 -2.321492 1 V gxyyz
107 -2.298923 1 V gxxxz 114 -2.298923 1 V gxzzz
116 2.289748 1 V gyyyz 118 2.289748 1 V gyzzz
Vector 53 Occ=0.000000D+00 E= 6.234443D-01
MO Center= 7.6D-14, 7.8D-14, 7.4D-14, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.311695 1 V dxz 40 5.332979 1 V dyz
32 4.138573 1 V dxz 34 4.155157 1 V dyz
109 -2.321492 1 V gxxyz 112 -2.312226 1 V gxyyz
107 -2.289747 1 V gxxxz 114 -2.289747 1 V gxzzz
116 -2.298922 1 V gyyyz 118 -2.298922 1 V gyzzz
Vector 54 Occ=0.000000D+00 E= 8.158433D-01
MO Center= -2.3D-11, -3.4D-12, -1.3D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.962039 1 V s 4 19.961937 1 V s
48 -13.705458 1 V dxx 51 -13.705458 1 V dyy
53 -13.705458 1 V dzz 5 -11.106038 1 V s
8 6.592719 1 V s 54 -4.318543 1 V dxx
57 -4.318543 1 V dyy 59 -4.318543 1 V dzz
Vector 55 Occ=0.000000D+00 E= 8.629138D-01
MO Center= 2.3D-11, -2.7D-12, -5.3D-14, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 75.189412 1 V px 18 -53.779033 1 V px
80 -12.186445 1 V fxxx 83 -12.168851 1 V fxyy
85 -12.168851 1 V fxzz 16 -8.776422 1 V py
19 6.277313 1 V py 12 4.663742 1 V px
21 -4.296809 1 V px 24 -2.807490 1 V px
Vector 56 Occ=0.000000D+00 E= 8.629138D-01
MO Center= 6.8D-13, 6.0D-12, -1.9D-14, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 75.189383 1 V py 19 -53.779012 1 V py
81 -12.168847 1 V fxxy 86 -12.186440 1 V fyyy
88 -12.168847 1 V fyzz 15 8.776443 1 V px
18 -6.277328 1 V px 13 4.663740 1 V py
22 -4.296807 1 V py 25 -2.807489 1 V py
Vector 57 Occ=0.000000D+00 E= 8.629138D-01
MO Center= -3.1D-14, -3.8D-14, 1.3D-11, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 75.699859 1 V pz 20 -54.144129 1 V pz
82 -12.251463 1 V fxxz 87 -12.251463 1 V fyyz
89 -12.269176 1 V fzzz 14 4.695403 1 V pz
23 -4.325979 1 V pz 26 -2.826550 1 V pz
72 -1.587344 1 V fxxz 77 -1.587344 1 V fyyz
Vector 58 Occ=0.000000D+00 E= 1.391632D+00
MO Center= -6.3D-14, -6.9D-14, -3.1D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.624316 1 V fxxz 77 1.624316 1 V fyyz
79 -1.203213 1 V fzzz 82 -1.023388 1 V fxxz
87 -1.023388 1 V fyyz 17 0.561939 1 V pz
89 0.313199 1 V fzzz
Vector 59 Occ=0.000000D+00 E= 1.391632D+00
MO Center= -2.0D-13, -2.1D-13, -7.8D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.169138 1 V fxyy 75 -1.169136 1 V fxzz
71 1.127617 1 V fxxy 78 1.127619 1 V fyzz
70 0.866039 1 V fxxx 76 -0.835284 1 V fyyy
83 0.736606 1 V fxyy 85 0.736605 1 V fxzz
81 -0.710447 1 V fxxy 88 -0.710448 1 V fyzz
Vector 60 Occ=0.000000D+00 E= 1.391632D+00
MO Center= -1.2D-13, -1.4D-13, -8.7D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.169138 1 V fxxy 78 1.169136 1 V fyzz
73 1.127617 1 V fxyy 75 1.127619 1 V fxzz
76 -0.866039 1 V fyyy 70 -0.835284 1 V fxxx
81 -0.736606 1 V fxxy 88 -0.736605 1 V fyzz
83 -0.710447 1 V fxyy 85 -0.710448 1 V fxzz
Vector 61 Occ=0.000000D+00 E= 1.400244D+00
MO Center= -4.6D-14, -7.4D-14, -1.5D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.549139 1 V fxxy 73 -1.548367 1 V fxyy
75 1.548365 1 V fxzz 78 -1.549141 1 V fyzz
81 -0.728262 1 V fxxy 83 0.727899 1 V fxyy
85 -0.727898 1 V fxzz 88 0.728262 1 V fyzz
Vector 62 Occ=0.000000D+00 E= 1.400244D+00
MO Center= -2.5D-13, -2.6D-13, -1.4D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.548379 1 V fxxy 73 1.549128 1 V fxyy
75 -1.549130 1 V fxzz 78 -1.548378 1 V fyzz
81 -0.727905 1 V fxxy 83 -0.728257 1 V fxyy
85 0.728258 1 V fxzz 88 0.727904 1 V fyzz
Vector 63 Occ=0.000000D+00 E= 1.400244D+00
MO Center= -9.8D-14, -1.2D-13, -2.6D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.190260 1 V fxxz 77 -2.190260 1 V fyyz
82 -1.029657 1 V fxxz 87 1.029657 1 V fyyz
Vector 64 Occ=0.000000D+00 E= 1.418033D+00
MO Center= 2.1D-13, 2.7D-13, 2.1D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 4.699418 1 V dxx 33 -4.697887 1 V dyy
36 4.576771 1 V dxx 39 -4.575280 1 V dyy
105 -3.291864 1 V gxxxx 115 3.290792 1 V gyyyy
110 -3.194394 1 V gxxzz 117 3.195435 1 V gyyzz
42 1.287607 1 V dxx 45 -1.287187 1 V dyy
Vector 65 Occ=0.000000D+00 E= 1.418033D+00
MO Center= 1.8D-13, 1.9D-13, 2.7D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.425537 1 V dzz 41 5.283939 1 V dzz
119 -3.800498 1 V gzzzz 108 3.689170 1 V gxxyy
30 -2.711443 1 V dxx 33 -2.714094 1 V dyy
36 -2.640678 1 V dxx 39 -2.643261 1 V dyy
105 1.899320 1 V gxxxx 115 1.901178 1 V gyyyy
Vector 66 Occ=0.000000D+00 E= 1.418237D+00
MO Center= -1.7D-13, -1.8D-13, -2.1D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.380277 1 V fxyz 84 -2.047117 1 V fxyz
64 0.177637 1 V fxyz
Vector 67 Occ=0.000000D+00 E= 1.438397D+00
MO Center= 1.2D-13, 1.9D-13, 1.8D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.374291 1 V dxy 37 9.086349 1 V dxy
106 -6.556952 1 V gxxxy 111 -6.556952 1 V gxyyy
113 -6.435921 1 V gxyzz 43 2.543351 1 V dxy
49 -1.650793 1 V dxy 98 -1.059502 1 V gxyzz
91 -1.053341 1 V gxxxy 96 -1.053341 1 V gxyyy
Vector 68 Occ=0.000000D+00 E= 1.438397D+00
MO Center= 5.8D-14, 1.1D-13, 1.8D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 6.666621 1 V dxz 34 -6.590419 1 V dyz
38 6.461848 1 V dxz 40 -6.387986 1 V dyz
107 -4.663042 1 V gxxxz 114 -4.663042 1 V gxzzz
116 4.609742 1 V gyyyz 118 4.609742 1 V gyzzz
112 -4.576969 1 V gxyyz 109 4.524653 1 V gxxyz
Vector 69 Occ=0.000000D+00 E= 1.438397D+00
MO Center= 2.3D-13, 2.5D-13, 1.9D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 6.666613 1 V dyz 32 6.590420 1 V dxz
40 6.461840 1 V dyz 38 6.387988 1 V dxz
116 -4.663036 1 V gyyyz 118 -4.663036 1 V gyzzz
107 -4.609743 1 V gxxxz 114 -4.609743 1 V gxzzz
109 -4.576964 1 V gxxyz 112 -4.524654 1 V gxyyz
Vector 70 Occ=0.000000D+00 E= 1.649783D+00
MO Center= 9.3D-13, -1.3D-13, 5.7D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.013437 1 V s 7 11.734359 1 V s
48 -9.579105 1 V dxx 51 -9.579105 1 V dyy
53 -9.579105 1 V dzz 36 -7.191392 1 V dxx
39 -7.191392 1 V dyy 41 -7.191392 1 V dzz
6 -7.099034 1 V s 5 -5.996307 1 V s
Vector 71 Occ=0.000000D+00 E= 1.650698D+00
MO Center= 3.4D-14, 3.9D-14, 1.5D-17, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.060868 1 V gxxxy 111 -3.060868 1 V gxyyy
91 -0.238612 1 V gxxxy 96 0.238612 1 V gxyyy
Vector 72 Occ=0.000000D+00 E= 1.650698D+00
MO Center= 1.3D-14, 1.6D-14, 4.5D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.162215 1 V gxxxz 114 -2.162214 1 V gxzzz
116 -2.166509 1 V gyyyz 118 2.166510 1 V gyzzz
92 -0.168557 1 V gxxxz 99 0.168557 1 V gxzzz
101 0.168891 1 V gyyyz 103 -0.168891 1 V gyzzz
Vector 73 Occ=0.000000D+00 E= 1.650698D+00
MO Center= 2.1D-14, 2.3D-14, 4.5D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.166514 1 V gxxxz 114 -2.166515 1 V gxzzz
116 2.162210 1 V gyyyz 118 -2.162209 1 V gyzzz
92 -0.168892 1 V gxxxz 99 0.168892 1 V gxzzz
101 -0.168556 1 V gyyyz 103 0.168556 1 V gyzzz
Vector 74 Occ=0.000000D+00 E= 1.654191D+00
MO Center= 1.5D-12, -2.3D-13, 9.3D-13, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 19.314739 1 V s 7 15.046366 1 V s
48 -12.308151 1 V dxx 51 -12.308151 1 V dyy
53 -12.308151 1 V dzz 36 -9.221871 1 V dxx
39 -9.221871 1 V dyy 41 -9.221871 1 V dzz
6 -9.092437 1 V s 5 -7.782011 1 V s
Vector 75 Occ=0.000000D+00 E= 1.657234D+00
MO Center= 2.7D-14, 3.1D-14, 1.8D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.083749 1 V gxxyy 110 -2.041844 1 V gxxzz
117 -2.041905 1 V gyyzz 119 0.590264 1 V gzzzz
93 -0.298984 1 V gxxyy 105 -0.295136 1 V gxxxx
115 -0.295128 1 V gyyyy
Vector 76 Occ=0.000000D+00 E= 1.657234D+00
MO Center= 1.9D-14, 2.0D-14, 4.1D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.536648 1 V gxxzz 117 -3.536613 1 V gyyzz
105 -0.511181 1 V gxxxx 115 0.511186 1 V gyyyy
95 -0.258929 1 V gxxzz 102 0.258927 1 V gyyzz
Vector 77 Occ=0.000000D+00 E= 1.667459D+00
MO Center= 1.4D-14, 1.9D-14, 2.4D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.083677 1 V gxxyz 112 -4.851552 1 V gxyyz
116 -0.774332 1 V gyyyz 118 -0.774334 1 V gyzzz
107 0.738978 1 V gxxxz 114 0.738975 1 V gxzzz
94 -0.381593 1 V gxxyz 97 0.364169 1 V gxyyz
Vector 78 Occ=0.000000D+00 E= 1.667459D+00
MO Center= 3.6D-14, 3.9D-14, 2.4D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.083682 1 V gxyyz 109 4.851547 1 V gxxyz
107 -0.774332 1 V gxxxz 114 -0.774335 1 V gxzzz
116 -0.738977 1 V gyyyz 118 -0.738974 1 V gyzzz
97 -0.381593 1 V gxyyz 94 -0.364169 1 V gxxyz
Vector 79 Occ=0.000000D+00 E= 1.667459D+00
MO Center= 1.9D-14, 2.1D-14, 4.3D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 7.027181 1 V gxyzz 106 -1.070363 1 V gxxxy
111 -1.070363 1 V gxyyy 98 -0.527477 1 V gxyzz
Vector 80 Occ=0.000000D+00 E= 1.790369D+00
MO Center= -3.5D-13, 9.0D-13, -6.7D-15, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 19.621884 1 V py 81 -9.114755 1 V fxxy
86 -9.127561 1 V fyyy 88 -9.114755 1 V fyzz
18 -7.615598 1 V px 13 5.541518 1 V py
71 -4.570630 1 V fxxy 78 -4.570630 1 V fyzz
76 -4.545143 1 V fyyy 80 3.542567 1 V fxxx
Vector 81 Occ=0.000000D+00 E= 1.790369D+00
MO Center= -5.9D-13, -2.3D-13, -6.9D-15, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 19.621868 1 V px 80 -9.127554 1 V fxxx
83 -9.114748 1 V fxyy 85 -9.114748 1 V fxzz
19 7.615595 1 V py 12 5.541513 1 V px
73 -4.570626 1 V fxyy 75 -4.570626 1 V fxzz
70 -4.545139 1 V fxxx 81 -3.537595 1 V fxxy
Vector 82 Occ=0.000000D+00 E= 1.790369D+00
MO Center= -4.4D-15, -5.3D-15, -5.3D-13, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 21.047921 1 V pz 82 -9.777178 1 V fxxz
87 -9.777178 1 V fyyz 89 -9.790914 1 V fzzz
14 5.944252 1 V pz 72 -4.902804 1 V fxxz
77 -4.902804 1 V fyyz 79 -4.875465 1 V fzzz
23 -2.253675 1 V pz 26 -1.623133 1 V pz
Vector 83 Occ=0.000000D+00 E= 2.957607D+00
MO Center= -6.6D-13, -2.1D-13, -4.3D-13, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 34.841687 1 V s 5 -23.512165 1 V s
48 -17.770831 1 V dxx 51 -17.770831 1 V dyy
53 -17.770831 1 V dzz 7 16.587932 1 V s
36 -12.040888 1 V dxx 39 -12.040888 1 V dyy
41 -12.040888 1 V dzz 30 -7.910458 1 V dxx
Vector 84 Occ=0.000000D+00 E= 3.502828D+00
MO Center= -1.1D-14, -1.8D-14, -6.7D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.624230 1 V dzz 35 2.550464 1 V dzz
108 2.533587 1 V gxxyy 119 -2.529760 1 V gzzzz
36 -1.312753 1 V dxx 39 -1.311477 1 V dyy
30 -1.275852 1 V dxx 33 -1.274612 1 V dyy
105 1.265495 1 V gxxxx 110 -1.266178 1 V gxxzz
Vector 85 Occ=0.000000D+00 E= 3.502828D+00
MO Center= -3.7D-14, -4.2D-14, -2.9D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.272282 1 V dxx 39 -2.273018 1 V dyy
30 2.208409 1 V dxx 33 -2.209125 1 V dyy
105 -2.190481 1 V gxxxx 110 -2.194506 1 V gxxzz
115 2.191191 1 V gyyyy 117 2.193795 1 V gyyzz
42 -0.463317 1 V dxx 45 0.463467 1 V dyy
Vector 86 Occ=0.000000D+00 E= 3.519977D+00
MO Center= -4.9D-14, -3.1D-14, -1.2D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.528473 1 V dxy 31 4.379654 1 V dxy
106 -4.362701 1 V gxxxy 111 -4.362701 1 V gxyyy
113 -4.358126 1 V gxyzz 43 -0.923232 1 V dxy
49 -0.662795 1 V dxy 55 0.163846 1 V dxy
Vector 87 Occ=0.000000D+00 E= 3.519977D+00
MO Center= 3.3D-16, -1.0D-15, -6.2D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.218456 1 V dxz 40 -3.186230 1 V dyz
32 3.112688 1 V dxz 107 -3.100639 1 V gxxxz
112 -3.097388 1 V gxyyz 114 -3.100639 1 V gxzzz
34 -3.081521 1 V dyz 109 3.066374 1 V gxxyz
116 3.069593 1 V gyyyz 118 3.069593 1 V gyzzz
Vector 88 Occ=0.000000D+00 E= 3.519977D+00
MO Center= -3.8D-14, -3.8D-14, -6.1D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.217920 1 V dyz 38 3.186798 1 V dxz
34 3.112169 1 V dyz 116 -3.100123 1 V gyyyz
118 -3.100123 1 V gyzzz 32 3.082070 1 V dxz
109 -3.096872 1 V gxxyz 107 -3.070140 1 V gxxxz
112 -3.066921 1 V gxyyz 114 -3.070140 1 V gxzzz
Vector 89 Occ=0.000000D+00 E= 3.697736D+00
MO Center= 4.4D-14, 3.9D-14, 5.6D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 28.129663 1 V pz 20 -10.781387 1 V pz
14 7.464609 1 V pz 72 -7.299789 1 V fxxz
77 -7.299789 1 V fyyz 79 -7.299250 1 V fzzz
82 -6.755503 1 V fxxz 87 -6.755503 1 V fyyz
89 -6.755830 1 V fzzz 23 2.696065 1 V pz
Vector 90 Occ=0.000000D+00 E= 3.697736D+00
MO Center= 1.8D-13, -1.4D-13, 6.3D-14, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.998995 1 V py 15 -16.198234 1 V px
19 -8.814932 1 V py 18 6.208373 1 V px
13 6.103113 1 V py 71 -5.968355 1 V fxxy
76 -5.967914 1 V fyyy 78 -5.968355 1 V fyzz
81 -5.523343 1 V fxxy 86 -5.523610 1 V fyyy
Vector 91 Occ=0.000000D+00 E= 3.697736D+00
MO Center= 6.7D-13, 4.9D-13, 5.9D-14, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 22.997721 1 V px 16 16.199146 1 V py
18 -8.814444 1 V px 19 -6.208722 1 V py
12 6.102775 1 V px 70 -5.967584 1 V fxxx
73 -5.968024 1 V fxyy 75 -5.968024 1 V fxzz
80 -5.523305 1 V fxxx 83 -5.523037 1 V fxyy
Vector 92 Occ=0.000000D+00 E= 4.916288D+00
MO Center= -3.1D-14, -2.9D-14, -4.4D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.600378 1 V fxxz 67 -1.600384 1 V fyyz
63 -1.163205 1 V fxyy 65 1.163212 1 V fxzz
72 -0.727051 1 V fxxz 77 0.727054 1 V fyyz
61 0.614747 1 V fxxy 68 -0.614750 1 V fyzz
73 0.528444 1 V fxyy 75 -0.528447 1 V fxzz
Vector 93 Occ=0.000000D+00 E= 4.916288D+00
MO Center= -1.6D-14, -1.6D-14, -2.4D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.521979 1 V fxxy 68 -1.521979 1 V fyzz
62 -1.160785 1 V fxxz 67 1.160782 1 V fyyz
63 -0.792691 1 V fxyy 65 0.792684 1 V fxzz
71 -0.691434 1 V fxxy 78 0.691434 1 V fyzz
72 0.527344 1 V fxxz 77 -0.527343 1 V fyyz
Vector 94 Occ=0.000000D+00 E= 4.916288D+00
MO Center= -2.8D-14, -3.8D-14, -3.2D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.520126 1 V fxyy 65 -1.520125 1 V fxzz
61 1.264063 1 V fxxy 68 -1.264062 1 V fyzz
73 -0.690593 1 V fxyy 75 0.690592 1 V fxzz
62 0.619321 1 V fxxz 67 -0.619312 1 V fyyz
71 -0.574264 1 V fxxy 78 0.574263 1 V fyzz
Vector 95 Occ=0.000000D+00 E= 4.918735D+00
MO Center= -2.1D-14, -2.4D-14, -4.5D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.608070 1 V fxxz 67 1.608070 1 V fyyz
69 -1.066560 1 V fzzz 72 -0.732113 1 V fxxz
77 -0.732113 1 V fyyz 79 0.482575 1 V fzzz
82 0.259874 1 V fxxz 87 0.259874 1 V fyyz
89 -0.176755 1 V fzzz
Vector 96 Occ=0.000000D+00 E= 4.918735D+00
MO Center= -2.5D-14, -2.7D-14, -2.8D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.195884 1 V fxyy 65 1.195886 1 V fxzz
61 1.075062 1 V fxxy 68 1.075060 1 V fyzz
60 -0.793176 1 V fxxx 66 -0.713040 1 V fyyy
73 -0.544455 1 V fxyy 75 -0.544456 1 V fxzz
71 -0.489448 1 V fxxy 78 -0.489447 1 V fyzz
Vector 97 Occ=0.000000D+00 E= 4.918735D+00
MO Center= -3.0D-14, -3.4D-14, -2.8D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.195887 1 V fxxy 68 1.195889 1 V fyzz
63 -1.075059 1 V fxyy 65 -1.075056 1 V fxzz
66 -0.793179 1 V fyyy 60 0.713037 1 V fxxx
71 -0.544457 1 V fxxy 78 -0.544458 1 V fyzz
73 0.489447 1 V fxyy 75 0.489445 1 V fxzz
Vector 98 Occ=0.000000D+00 E= 4.919534D+00
MO Center= -2.5D-14, -2.8D-14, -3.3D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.143549 1 V fxyz 74 -1.881793 1 V fxyz
84 0.676595 1 V fxyz
Vector 99 Occ=0.000000D+00 E= 5.202035D+00
MO Center= 1.2D-14, 1.3D-14, 4.4D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.402300 1 V gxxxz 99 -2.402299 1 V gxzzz
101 -2.303425 1 V gyyyz 103 2.303426 1 V gyzzz
107 -0.958886 1 V gxxxz 114 0.958885 1 V gxzzz
116 0.919419 1 V gyyyz 118 -0.919420 1 V gyzzz
Vector 100 Occ=0.000000D+00 E= 5.202035D+00
MO Center= 2.1D-14, 2.4D-14, 4.3D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.402299 1 V gyyyz 103 -2.402299 1 V gyzzz
92 2.303425 1 V gxxxz 99 -2.303427 1 V gxzzz
116 -0.958885 1 V gyyyz 118 0.958885 1 V gyzzz
107 -0.919419 1 V gxxxz 114 0.919420 1 V gxzzz
Vector 101 Occ=0.000000D+00 E= 5.202035D+00
MO Center= 3.3D-14, 3.7D-14, -6.2D-18, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.328184 1 V gxxxy 96 -3.328184 1 V gxyyy
106 -1.328455 1 V gxxxy 111 1.328455 1 V gxyyy
Vector 102 Occ=0.000000D+00 E= 5.204239D+00
MO Center= 1.8D-14, 2.1D-14, 3.7D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.773460 1 V gxxzz 102 -3.772855 1 V gyyzz
110 -1.507330 1 V gxxzz 117 1.507089 1 V gyyzz
90 -0.629576 1 V gxxxx 100 0.629677 1 V gyyyy
105 0.250295 1 V gxxxx 115 -0.250335 1 V gyyyy
Vector 103 Occ=0.000000D+00 E= 5.204239D+00
MO Center= 2.5D-14, 2.8D-14, 2.0D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.356866 1 V gxxyy 95 -2.177910 1 V gxxzz
102 -2.178958 1 V gyyzz 108 -1.740375 1 V gxxyy
110 0.869979 1 V gxxzz 117 0.870397 1 V gyyzz
104 0.727030 1 V gzzzz 90 -0.363602 1 V gxxxx
100 -0.363428 1 V gyyyy 119 -0.289039 1 V gzzzz
Vector 104 Occ=0.000000D+00 E= 5.206677D+00
MO Center= 1.9D-14, 2.1D-14, 3.7D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.544499 1 V gxyzz 113 -3.019552 1 V gxyzz
91 -1.260836 1 V gxxxy 96 -1.260836 1 V gxyyy
106 0.494588 1 V gxxxy 111 0.494588 1 V gxyyy
Vector 105 Occ=0.000000D+00 E= 5.206677D+00
MO Center= 1.5D-14, 1.8D-14, 2.5D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.382533 1 V gxxyz 97 -5.286658 1 V gxyyz
109 -2.154263 1 V gxxyz 112 2.115891 1 V gxyyz
101 -0.899527 1 V gyyyz 103 -0.899530 1 V gyzzz
92 0.883507 1 V gxxxz 99 0.883505 1 V gxzzz
116 0.352857 1 V gyyyz 118 0.352858 1 V gyzzz
Vector 106 Occ=0.000000D+00 E= 5.206677D+00
MO Center= 3.3D-14, 3.4D-14, 2.5D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.382629 1 V gxyyz 94 5.286568 1 V gxxyz
112 -2.154302 1 V gxyyz 109 -2.115855 1 V gxxyz
92 -0.899543 1 V gxxxz 99 -0.899546 1 V gxzzz
101 -0.883492 1 V gyyyz 103 -0.883489 1 V gyzzz
107 0.352863 1 V gxxxz 114 0.352864 1 V gxzzz
Vector 107 Occ=0.000000D+00 E= 5.209647D+00
MO Center= 2.1D-14, 2.3D-14, 2.8D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.782780 1 V gxxyy 95 2.782779 1 V gxxzz
102 2.782779 1 V gyyzz 4 2.130898 1 V s
5 -1.588701 1 V s 6 0.833737 1 V s
90 -0.755096 1 V gxxxx 100 -0.755096 1 V gyyyy
104 -0.755096 1 V gzzzz 108 -0.638499 1 V gxxyy
Vector 108 Occ=0.000000D+00 E= 5.375751D+00
MO Center= -3.3D-14, -3.8D-15, -1.6D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 50.235170 1 V s 5 -46.787972 1 V s
48 -17.961456 1 V dxx 51 -17.961456 1 V dyy
53 -17.961456 1 V dzz 6 15.678071 1 V s
7 12.044785 1 V s 108 10.226109 1 V gxxyy
110 10.226109 1 V gxxzz 117 10.226109 1 V gyyzz
Vector 109 Occ=0.000000D+00 E= 9.042686D+00
MO Center= -6.9D-16, -2.8D-15, 6.9D-14, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 21.754271 1 V pz 20 -12.649061 1 V pz
14 7.932492 1 V pz 72 -4.433693 1 V fxxz
77 -4.433693 1 V fyyz 79 -4.432441 1 V fzzz
82 -3.406587 1 V fxxz 87 -3.406587 1 V fyyz
89 -3.406950 1 V fzzz 62 -2.815095 1 V fxxz
Vector 110 Occ=0.000000D+00 E= 9.042686D+00
MO Center= 3.6D-14, -3.7D-14, -2.0D-15, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 15.549517 1 V px 16 -15.218523 1 V py
18 -9.041296 1 V px 19 8.848839 1 V py
12 5.669987 1 V px 13 -5.549293 1 V py
70 -3.168220 1 V fxxx 73 -3.169115 1 V fxyy
75 -3.169115 1 V fxzz 71 3.101656 1 V fxxy
Vector 111 Occ=0.000000D+00 E= 9.042686D+00
MO Center= 6.3D-14, 6.6D-14, -3.0D-15, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.554902 1 V py 15 15.213845 1 V px
19 -9.044427 1 V py 18 -8.846118 1 V px
13 5.671950 1 V py 12 5.547587 1 V px
71 -3.170212 1 V fxxy 76 -3.169317 1 V fyyy
78 -3.170212 1 V fyzz 70 -3.099827 1 V fxxx
Vector 112 Occ=0.000000D+00 E= 1.034841D+01
MO Center= 2.9D-16, -4.6D-17, 2.9D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.116547 1 V dzz 93 6.124988 1 V gxxyy
104 -6.124059 1 V gzzzz 47 -6.075534 1 V dzz
30 -4.559270 1 V dxx 33 -4.557277 1 V dyy
108 4.493692 1 V gxxyy 119 -4.494704 1 V gzzzz
90 3.062699 1 V gxxxx 95 -3.061824 1 V gxxzz
Vector 113 Occ=0.000000D+00 E= 1.034841D+01
MO Center= 1.7D-15, -4.9D-16, -4.4D-18, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 7.894586 1 V dxx 33 -7.895737 1 V dyy
90 -5.303204 1 V gxxxx 95 -5.304781 1 V gxxzz
100 5.303977 1 V gyyyy 102 5.304008 1 V gyyzz
42 -5.261183 1 V dxx 45 5.261950 1 V dyy
105 -3.892244 1 V gxxxx 110 -3.891935 1 V gxxzz
Vector 114 Occ=0.000000D+00 E= 1.035038D+01
MO Center= 6.2D-16, 7.3D-15, 4.6D-18, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.785915 1 V dxy 91 -10.605580 1 V gxxxy
96 -10.605580 1 V gxyyy 98 -10.608457 1 V gxyzz
43 -10.524387 1 V dxy 106 -7.783662 1 V gxxxy
111 -7.783662 1 V gxyyy 113 -7.782106 1 V gxyzz
37 1.613713 1 V dxy 49 -0.827333 1 V dxy
Vector 115 Occ=0.000000D+00 E= 1.035038D+01
MO Center= -7.0D-16, 7.3D-16, 7.3D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -11.452398 1 V dyz 32 10.865400 1 V dxz
94 7.696245 1 V gxxyz 101 7.694158 1 V gyyyz
103 7.694158 1 V gyzzz 46 7.635253 1 V dyz
92 -7.299790 1 V gxxxz 97 -7.301770 1 V gxyyz
99 -7.299790 1 V gxzzz 44 -7.243905 1 V dxz
Vector 116 Occ=0.000000D+00 E= 1.035038D+01
MO Center= 4.0D-15, 3.8D-15, 1.3D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 11.453285 1 V dxz 34 10.864516 1 V dyz
92 -7.694754 1 V gxxxz 97 -7.696841 1 V gxyyz
99 -7.694754 1 V gxzzz 44 -7.635845 1 V dxz
94 -7.301177 1 V gxxyz 101 -7.299197 1 V gyyyz
103 -7.299197 1 V gyzzz 46 -7.243316 1 V dyz
Vector 117 Occ=0.000000D+00 E= 1.223523D+01
MO Center= -3.4D-14, -2.0D-14, -2.4D-14, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 27.219390 1 V s 5 -21.311910 1 V s
4 19.101077 1 V s 30 15.004439 1 V dxx
33 15.004439 1 V dyy 35 15.004439 1 V dzz
36 9.832543 1 V dxx 39 9.832543 1 V dyy
41 9.832543 1 V dzz 93 -8.486529 1 V gxxyy
Vector 118 Occ=0.000000D+00 E= 5.112828D+01
MO Center= 1.6D-14, 6.6D-15, 1.1D-14, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 45.050103 1 V s 4 40.943922 1 V s
30 28.576695 1 V dxx 33 28.576695 1 V dyy
35 28.576695 1 V dzz 2 -22.320360 1 V s
3 -22.360941 1 V s 5 -14.762265 1 V s
93 -10.959907 1 V gxxyy 95 -10.959907 1 V gxxzz
Task times cpu: 189.7s wall: 193.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-157402.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 11 is plotted
max element 0.622476736826587
Task times cpu: 0.7s 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-pbe0-157402.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 12 is plotted
max element 1.60852388637460
Task times cpu: 0.6s wall: 0.9s
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: 1738 1738 1.12e+04 1.03e+04 5797 36 0 4083
number of processes/call 5.77e+13 2.04e+13 6.90e+13 0.00e+00 0.00e+00
bytes total: 1.95e+08 7.45e+07 6.89e+07 2.40e+03 0.00e+00 3.27e+04
bytes remote: 5.71e+07 1.18e+07 2.82e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 4078368 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'bqdata q', handle 35, address 0x10d27b88:
type of elements: double precision
number of elements: 128
address of client space: 0x10d27c00
index for client space: 8293129
total number of bytes: 1152
heap block 'bqdata c', handle 34, address 0x10d26f28:
type of elements: double precision
number of elements: 384
address of client space: 0x10d26f80
index for client space: 8292729
total number of bytes: 3168
MA_summarize_allocated_blocks: scan completed: 2 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 2 0
maximum number of blocks 25 75
current total bytes 4320 0
maximum total bytes 80136 110202728
maximum total K-bytes 81 110203
maximum total M-bytes 1 111
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: 485.1s wall: 501.8s
# 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.