Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=79610
bylaska@archive.emsl.pnl.gov:chemdb2/89/76/nwchemarrows-2024-4-9-18-0-183438.out-255397-2024-4-9-11:26:38
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-6-26-15-29-173008.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 173008 ########################
#
# NWChemJobId: 649a1026a40e415f9f996858
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Jun 26 15:24:30 2023
# - adding tag homolumoresubmitjob:54241:homolumoresubmitjob osmiles:N#[Cu]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 173008
# - mformula = Cu1N1
# - name = /srv/arrows/Projects/Work/homolumo-54241.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = N#[Cu]
# - csmiles = N#[Cu]
# - InChI = InChI=1S/Cu.N
# - InChIKey = CMPNPRUFRJFQIB-UHFFFAOYSA-N
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# ________________________
#
#
#
# Cu ________________________ N
#
#
#
#
# ________________________
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=Cu1N1 charge=0 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:54241:homolumoresubmitjob osmiles:N#[Cu]:osmiles
echo
start dft-b3lyp-173008
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
Cu -0.269348 0.000000 0.000000
N 1.474783 0.000000 0.000000
end
basis "ao basis" cartesian print
Cu library aug-cc-pVTZ
N library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 2.126000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-173008.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
18
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-173008.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
19
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 173008 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow15
program = /home/bylaska/bin/nwchem
date = Mon Jun 26 15:29:05 2023
compiled = Fri_Dec_16_23:33:13_2022
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-192-ge2a12cd
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-6-26-15-29-173008.nw
prefix = dft-b3lyp-173008.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-173008.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=Cu1N1 charge=0 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 Cu 29.0000 -0.33913658 0.00000000 0.00000000
2 N 7.0000 1.40499442 0.00000000 0.00000000
Atomic Mass
-----------
Cu 62.929800
N 14.003070
Effective nuclear repulsion energy (a.u.) 61.5911199027
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
Cu -0.33913658 0.00000000 0.00000000
N 1.40499442 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 Cu | 3.29593 | 1.74413
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (spherical)
-----
Cu (Copper)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.43032100E+06 0.000008
1 S 8.13166500E+05 0.000061
1 S 1.85054400E+05 0.000319
1 S 5.24146600E+04 0.001345
1 S 1.70986800E+04 0.004869
1 S 6.17199400E+03 0.015610
1 S 2.40648100E+03 0.044521
1 S 9.97258400E+02 0.110311
1 S 4.33928900E+02 0.222034
1 S 1.96286900E+02 0.313374
1 S 9.10428000E+01 0.231512
1 S 4.13842500E+01 0.076409
1 S 1.99327800E+01 0.110382
1 S 9.58189100E+00 0.109437
1 S 4.23451600E+00 0.018363
1 S 1.98581400E+00 -0.000604
1 S 8.67083000E-01 0.000051
1 S 1.81339000E-01 -0.000055
1 S 8.36570000E-02 0.000040
2 S 5.43032100E+06 -0.000004
2 S 8.13166500E+05 -0.000034
2 S 1.85054400E+05 -0.000180
2 S 5.24146600E+04 -0.000760
2 S 1.70986800E+04 -0.002759
2 S 6.17199400E+03 -0.008901
2 S 2.40648100E+03 -0.025794
2 S 9.97258400E+02 -0.066239
2 S 4.33928900E+02 -0.144593
2 S 1.96286900E+02 -0.244011
2 S 9.10428000E+01 -0.250484
2 S 4.13842500E+01 0.028526
2 S 1.99327800E+01 0.511587
2 S 9.58189100E+00 0.492806
2 S 4.23451600E+00 0.087884
2 S 1.98581400E+00 -0.005820
2 S 8.67083000E-01 0.000201
2 S 1.81339000E-01 -0.000518
2 S 8.36570000E-02 0.000373
3 S 5.43032100E+06 0.000001
3 S 8.13166500E+05 0.000008
3 S 1.85054400E+05 0.000040
3 S 5.24146600E+04 0.000168
3 S 1.70986800E+04 0.000610
3 S 6.17199400E+03 0.001979
3 S 2.40648100E+03 0.005798
3 S 9.97258400E+02 0.015342
3 S 4.33928900E+02 0.035405
3 S 1.96286900E+02 0.067021
3 S 9.10428000E+01 0.080269
3 S 4.13842500E+01 -0.019272
3 S 1.99327800E+01 -0.316013
3 S 9.58189100E+00 -0.457316
3 S 4.23451600E+00 0.155084
3 S 1.98581400E+00 0.720287
3 S 8.67083000E-01 0.388512
3 S 1.81339000E-01 0.019243
3 S 8.36570000E-02 -0.007104
4 S 5.43032100E+06 -0.000000
4 S 8.13166500E+05 -0.000003
4 S 1.85054400E+05 -0.000014
4 S 5.24146600E+04 -0.000063
4 S 1.70986800E+04 -0.000218
4 S 6.17199400E+03 -0.000747
4 S 2.40648100E+03 -0.002049
4 S 9.97258400E+02 -0.005885
4 S 4.33928900E+02 -0.012269
4 S 1.96286900E+02 -0.026831
4 S 9.10428000E+01 -0.024793
4 S 4.13842500E+01 -0.005985
4 S 1.99327800E+01 0.155712
4 S 9.58189100E+00 0.143668
4 S 4.23451600E+00 0.008374
4 S 1.98581400E+00 -0.746071
4 S 8.67083000E-01 0.124437
4 S 1.81339000E-01 1.510110
4 S 8.36570000E-02 -0.347712
5 S 5.43032100E+06 -0.000000
5 S 8.13166500E+05 -0.000002
5 S 1.85054400E+05 -0.000008
5 S 5.24146600E+04 -0.000034
5 S 1.70986800E+04 -0.000123
5 S 6.17199400E+03 -0.000399
5 S 2.40648100E+03 -0.001172
5 S 9.97258400E+02 -0.003096
5 S 4.33928900E+02 -0.007172
5 S 1.96286900E+02 -0.013566
5 S 9.10428000E+01 -0.016440
5 S 4.13842500E+01 0.004108
5 S 1.99327800E+01 0.066940
5 S 9.58189100E+00 0.102822
5 S 4.23451600E+00 -0.044229
5 S 1.98581400E+00 -0.203119
5 S 8.67083000E-01 -0.223002
5 S 1.81339000E-01 0.251798
5 S 8.36570000E-02 0.565009
6 S 5.43032100E+06 -0.000001
6 S 8.13166500E+05 -0.000006
6 S 1.85054400E+05 -0.000030
6 S 5.24146600E+04 -0.000134
6 S 1.70986800E+04 -0.000462
6 S 6.17199400E+03 -0.001601
6 S 2.40648100E+03 -0.004331
6 S 9.97258400E+02 -0.012654
6 S 4.33928900E+02 -0.025869
6 S 1.96286900E+02 -0.058354
6 S 9.10428000E+01 -0.051323
6 S 4.13842500E+01 -0.019090
6 S 1.99327800E+01 0.358612
6 S 9.58189100E+00 0.388582
6 S 4.23451600E+00 -0.305711
6 S 1.98581400E+00 -2.069896
6 S 8.67083000E-01 2.431774
6 S 1.81339000E-01 -0.021220
6 S 8.36570000E-02 -1.820251
7 S 3.62670000E-02 1.000000
8 S 1.57200000E-02 1.000000
9 P 2.27605700E+04 0.000040
9 P 5.38767900E+03 0.000361
9 P 1.74994500E+03 0.002083
9 P 6.69665300E+02 0.009197
9 P 2.84194800E+02 0.032660
9 P 1.29607700E+02 0.093795
9 P 6.22541500E+01 0.208274
9 P 3.09296400E+01 0.333993
9 P 1.57582700E+01 0.332493
9 P 8.09421100E+00 0.154728
9 P 4.04692100E+00 0.021271
9 P 1.96786900E+00 -0.001690
9 P 9.25295000E-01 -0.001516
9 P 3.52992000E-01 -0.000242
9 P 1.27307000E-01 0.000023
10 P 2.27605700E+04 -0.000015
10 P 5.38767900E+03 -0.000131
10 P 1.74994500E+03 -0.000755
10 P 6.69665300E+02 -0.003359
10 P 2.84194800E+02 -0.012081
10 P 1.29607700E+02 -0.035703
10 P 6.22541500E+01 -0.082502
10 P 3.09296400E+01 -0.139890
10 P 1.57582700E+01 -0.140729
10 P 8.09421100E+00 0.038766
10 P 4.04692100E+00 0.342695
10 P 1.96786900E+00 0.452310
10 P 9.25295000E-01 0.277054
10 P 3.52992000E-01 0.043885
10 P 1.27307000E-01 -0.002802
11 P 2.27605700E+04 0.000011
11 P 5.38767900E+03 0.000096
11 P 1.74994500E+03 0.000590
11 P 6.69665300E+02 0.002484
11 P 2.84194800E+02 0.009463
11 P 1.29607700E+02 0.026453
11 P 6.22541500E+01 0.065689
11 P 3.09296400E+01 0.102732
11 P 1.57582700E+01 0.137041
11 P 8.09421100E+00 -0.070961
11 P 4.04692100E+00 -0.504708
11 P 1.96786900E+00 -0.478056
11 P 9.25295000E-01 0.942892
11 P 3.52992000E-01 0.544699
11 P 1.27307000E-01 -0.832766
12 P 2.27605700E+04 0.000005
12 P 5.38767900E+03 0.000049
12 P 1.74994500E+03 0.000278
12 P 6.69665300E+02 0.001253
12 P 2.84194800E+02 0.004447
12 P 1.29607700E+02 0.013370
12 P 6.22541500E+01 0.030469
12 P 3.09296400E+01 0.053447
12 P 1.57582700E+01 0.052639
12 P 8.09421100E+00 -0.016881
12 P 4.04692100E+00 -0.179448
12 P 1.96786900E+00 -0.209588
12 P 9.25295000E-01 -0.039633
12 P 3.52992000E-01 0.502130
12 P 1.27307000E-01 0.581111
13 P 2.27605700E+04 0.000003
13 P 5.38767900E+03 0.000025
13 P 1.74994500E+03 0.000147
13 P 6.69665300E+02 0.000656
13 P 2.84194800E+02 0.002351
13 P 1.29607700E+02 0.007004
13 P 6.22541500E+01 0.016131
13 P 3.09296400E+01 0.027770
13 P 1.57582700E+01 0.027567
13 P 8.09421100E+00 -0.010115
13 P 4.04692100E+00 -0.081009
13 P 1.96786900E+00 -0.110409
13 P 9.25295000E-01 -0.071732
13 P 3.52992000E-01 0.187930
13 P 1.27307000E-01 0.564629
14 P 4.43560000E-02 1.000000
15 P 1.54500000E-02 1.000000
16 D 1.73897000E+02 0.002700
16 D 5.18869000E+01 0.020909
16 D 1.93419000E+01 0.084408
16 D 7.97572000E+00 0.213999
16 D 3.39823000E+00 0.335980
16 D 1.40932000E+00 0.357301
16 D 5.48858000E-01 0.264578
17 D 1.73897000E+02 0.004133
17 D 5.18869000E+01 0.033085
17 D 1.93419000E+01 0.138336
17 D 7.97572000E+00 0.390166
17 D 3.39823000E+00 0.169842
17 D 1.40932000E+00 -0.683018
17 D 5.48858000E-01 -0.265797
18 D 1.73897000E+02 -0.003363
18 D 5.18869000E+01 -0.026079
18 D 1.93419000E+01 -0.108231
18 D 7.97572000E+00 -0.282217
18 D 3.39823000E+00 -0.347190
18 D 1.40932000E+00 0.026711
18 D 5.48858000E-01 0.492047
19 D 1.90199000E-01 1.000000
20 D 6.59100000E-02 1.000000
21 F 5.08210000E+00 1.000000
22 F 1.27970000E+00 1.000000
23 F 4.61720000E-01 1.000000
24 G 3.48350000E+00 1.000000
25 G 1.45979000E+00 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cu aug-cc-pVTZ 25 93 8s7p5d3f2g
N 6-311++G(2d,2p) 11 27 5s4p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=Cu1N1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cu aug-cc-pVTZ 25 93 8s7p5d3f2g
N 6-311++G(2d,2p) 11 27 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.64087522 0.00000000 0.00000000 2.223
2 2.65505446 0.00000000 0.00000000 2.126
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 92, 0 ) 0
2 ( 92, 0 ) 0
number of -cosmo- surface points = 184
molecular surface = 85.438 angstrom**2
molecular volume = 61.990 angstrom**3
G(cav/disp) = 1.287 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 29.000 2.223
2 7.000 2.126
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 120
number of shells: 36
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cu 1.35 112 13.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1693.26741108
Non-variational initial energy
------------------------------
Total energy = -1692.783379
1-e energy = -2479.902598
2-e energy = 725.528099
HOMO = -0.256859
LUMO = -0.256859
WARNING: movecs_in_org=atomic not equal to movecs_in=/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-173008.movecs
Time after variat. SCF: 121.4
Time prior to 1st pass: 121.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248510
Stack Space remaining (MW): 62.26 62258484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -1695.0011096937 -1.76D+03 3.57D-02 2.82D+00 159.6
d= 0,ls=0.5,diis 2 -1676.0300513584 1.90D+01 9.18D-03 2.68D+02 201.6
d= 0,ls=0.5,diis 3 -1683.7705174266 -7.74D+00 6.03D-03 1.76D+02 245.2
d= 0,ls=0.5,diis 4 -1687.3002105888 -3.53D+00 7.03D-03 1.20D+02 287.0
d= 0,ls=0.5,diis 5 -1690.6815867961 -3.38D+00 6.01D-03 6.32D+01 330.9
d= 0,ls=0.5,diis 6 -1692.5782191809 -1.90D+00 4.20D-03 3.31D+01 373.6
d= 0,ls=0.5,diis 7 -1693.4061776667 -8.28D-01 3.14D-03 2.06D+01 418.5
d= 0,ls=0.5,diis 8 -1693.8861418187 -4.80D-01 2.79D-03 1.24D+01 460.4
d= 0,ls=0.5,diis 9 -1694.2619159920 -3.76D-01 4.44D-03 6.56D+00 501.6
d= 0,ls=0.5,diis 10 -1694.5909316555 -3.29D-01 2.39D-03 8.88D-01 539.3
d= 0,ls=0.5,diis 11 -1694.6646624564 -7.37D-02 8.10D-04 1.10D-01 579.4
Resetting Diis
d= 0,ls=0.5,diis 12 -1694.6746954020 -1.00D-02 4.50D-04 1.49D-02 622.5
d= 0,ls=0.5,diis 13 -1694.6768426790 -2.15D-03 4.17D-04 4.18D-03 663.9
d= 0,ls=0.5,diis 14 -1694.6772137027 -3.71D-04 2.37D-04 6.93D-03 702.1
d= 0,ls=0.5,diis 15 -1694.6775632017 -3.49D-04 1.66D-04 2.55D-03 743.4
d= 0,ls=0.5,diis 16 -1694.6778229132 -2.60D-04 1.16D-04 9.07D-04 786.1
d= 0,ls=0.5,diis 17 -1694.6779361195 -1.13D-04 6.89D-05 2.29D-04 825.7
d= 0,ls=0.5,diis 18 -1694.6779883594 -5.22D-05 4.69D-05 6.69D-05 863.7
d= 0,ls=0.5,diis 19 -1694.6780134717 -2.51D-05 3.89D-05 2.93D-05 902.9
d= 0,ls=0.5,diis 20 -1694.6780277087 -1.42D-05 3.97D-05 1.62D-05 944.6
d= 0,ls=0.5,diis 21 -1694.6780402657 -1.26D-05 9.07D-05 1.63D-05 985.8
d= 0,ls=0.5,diis 22 -1694.6780953445 -5.51D-05 3.24D-04 9.84D-05 1026.6
d= 0,ls=0.5,diis 23 -1694.6788004821 -7.05D-04 1.31D-03 1.35D-03 1073.8
d= 0,ls=0.5,diis 24 -1694.6901023921 -1.13D-02 4.61D-03 2.34D-02 1119.5
d= 0,ls=0.5,diis 25 -1694.7828654067 -9.28D-02 7.10D-03 5.81D-01 1162.3
d= 0,ls=0.5,diis 26 -1694.6617249833 1.21D-01 4.93D-03 6.71D+00 1199.0
d= 0,ls=0.5,diis 27 -1694.2953499066 3.66D-01 2.73D-03 1.46D+01 1239.3
d= 0,ls=0.5,diis 28 -1694.0852648029 2.10D-01 1.51D-03 1.80D+01 1284.4
d= 0,ls=0.5,diis 29 -1694.0045419893 8.07D-02 8.44D-04 1.91D+01 1327.0
d= 0,ls=0.5,diis 30 -1693.9768892931 2.77D-02 4.80D-04 1.95D+01 1370.7
d= 0,ls=0.5,diis 31 -1693.9679069426 8.98D-03 2.77D-04 1.96D+01 1407.6
d= 0,ls=0.5,diis 32 -1693.9644361694 3.47D-03 1.64D-04 1.96D+01 1449.6
d= 0,ls=0.5,diis 33 -1693.9630335678 1.40D-03 1.07D-04 1.96D+01 1496.4
d= 0,ls=0.5,diis 34 -1693.9653701526 -2.34D-03 8.13D-05 1.96D+01 1536.8
d= 0,ls=0.5,diis 35 -1693.9647556895 6.14D-04 3.71D-04 1.96D+01 1580.2
d= 0,ls=0.5,diis 36 -1694.0021139875 -3.74D-02 2.22D-03 1.92D+01 1621.8
d= 0,ls=0.5,diis 37 -1694.2021384752 -2.00D-01 4.66D-03 1.42D+01 1663.0
d= 0,ls=0.5,diis 38 -1694.8375062143 -6.35D-01 4.20D-03 4.51D+00 1706.7
d= 0,ls=0.5,diis 39 -1695.0991980938 -2.62D-01 1.85D-03 7.10D-01 1754.1
d= 0,ls=0.5,diis 40 -1695.1639384653 -6.47D-02 1.39D-03 1.70D-01 1798.1
d= 0,ls=0.5,diis 41 -1695.1834281723 -1.95D-02 8.43D-04 3.81D-02 1845.4
d= 0,ls=0.5,diis 42 -1695.1884382544 -5.01D-03 5.59D-04 9.27D-03 1889.9
d= 0,ls=0.5,diis 43 -1695.1900939969 -1.66D-03 3.71D-04 4.80D-03 1936.4
d= 0,ls=0.5,diis 44 -1695.1908517891 -7.58D-04 2.35D-04 3.77D-03 1978.6
d= 0,ls=0.5,diis 45 -1695.1913326174 -4.81D-04 2.12D-04 2.64D-03 2024.6
d= 0,ls=0.5,diis 46 -1695.1916783958 -3.46D-04 1.65D-04 1.71D-03 2065.3
d= 0,ls=0.5,diis 47 -1695.1919133365 -2.35D-04 1.23D-04 9.33D-04 2107.7
d= 0,ls=0.5,diis 48 -1695.1920524458 -1.39D-04 9.36D-05 4.53D-04 2149.3
d= 0,ls=0.5,diis 49 -1695.1921246250 -7.22D-05 6.86D-05 2.80D-04 2188.7
d= 0,ls=0.5,diis 50 -1695.1921643789 -3.98D-05 5.39D-05 1.72D-04 2236.2
d= 0,ls=0.5,diis 51 -1695.1921878014 -2.34D-05 4.06D-05 1.01D-04 2276.3
d= 0,ls=0.5,diis 52 -1695.1922021466 -1.43D-05 3.12D-05 5.90D-05 2316.4
d= 0,ls=0.5,diis 53 -1695.1922110103 -8.86D-06 2.37D-05 3.34D-05 2364.6
d= 0,ls=0.5,diis 54 -1695.1922160795 -5.07D-06 1.77D-05 1.85D-05 2404.1
d= 0,ls=0.5,diis 55 -1695.1922190756 -3.00D-06 1.34D-05 9.45D-06 2444.2
d= 0,ls=0.5,diis 56 -1695.1922208715 -1.80D-06 1.03D-05 4.96D-06 2492.8
d= 0,ls=0.5,diis 57 -1695.1922219280 -1.06D-06 9.04D-06 3.02D-06 2534.8
d= 0,ls=0.5,diis 58 -1695.1922226570 -7.29D-07 8.30D-06 2.05D-06 2575.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247742
Stack Space remaining (MW): 62.26 62258484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -1695.2027173105 -1.05D-02 1.18D-03 7.15D-03 2670.9
d= 0,ls=0.5,diis 2 -1695.2048556100 -2.14D-03 5.93D-04 6.59D-03 2731.6
d= 0,ls=0.5,diis 3 -1695.2057496500 -8.94D-04 4.11D-04 2.22D-03 2782.2
d= 0,ls=0.5,diis 4 -1695.2061633310 -4.14D-04 3.34D-04 6.42D-04 2839.0
d= 0,ls=0.5,diis 5 -1695.2063805296 -2.17D-04 2.03D-04 1.81D-04 2888.3
d= 0,ls=0.5,diis 6 -1695.2064910801 -1.11D-04 1.26D-04 1.04D-04 2939.5
d= 0,ls=0.5,diis 7 -1695.2065568300 -6.57D-05 8.51D-05 6.18D-05 2996.1
d= 0,ls=0.5,diis 8 -1695.2065932359 -3.64D-05 5.77D-05 4.90D-05 3055.6
d= 0,ls=0.5,diis 9 -1695.2066155999 -2.24D-05 4.11D-05 3.30D-05 3107.7
d= 0,ls=0.5,diis 10 -1695.2066284566 -1.29D-05 3.09D-05 2.29D-05 3159.9
d= 0,ls=0.5,diis 11 -1695.2066355906 -7.13D-06 2.30D-05 1.69D-05 3210.6
d= 0,ls=0.5,diis 12 -1695.2066397188 -4.13D-06 1.67D-05 1.33D-05 3263.0
d= 0,ls=0.5,diis 13 -1695.2066422654 -2.55D-06 1.21D-05 7.93D-06 3318.8
d= 0,ls=0.5,diis 14 -1695.2066437383 -1.47D-06 8.86D-06 4.69D-06 3369.6
d= 0,ls=0.5,diis 15 -1695.2066445679 -8.30D-07 6.54D-06 2.78D-06 3419.4
Total DFT energy = -1695.206645023012
One electron energy = -2482.203311699773
Coulomb energy = 799.782527606161
Exchange-Corr. energy = -73.982546386916
Nuclear repulsion energy = 61.591119902656
COSMO energy = -0.394434445139
Numeric. integr. density = 36.000003949908
Total iterative time = 3349.7s
COSMO solvation results
-----------------------
gas phase energy = -1695.192223192253
sol phase energy = -1695.206645023012
(electrostatic) solvation energy = 0.014421830759 ( 9.05 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-3.230480D+02
MO Center= -3.4D-01, 2.0D-10, 2.1D-12, r^2= 1.0D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.976966 1 Cu s 2 -0.213469 1 Cu s
Vector 2 Occ=2.000000D+00 E=-3.885474D+01
MO Center= -3.4D-01, 2.6D-07, 3.5D-09, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.975125 1 Cu s 1 0.212894 1 Cu s
5 -0.030608 1 Cu s
Vector 3 Occ=2.000000D+00 E=-3.406033D+01
MO Center= -3.4D-01, 2.8D-05, 2.8D-09, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.993779 1 Cu px 10 0.110848 1 Cu py
Vector 4 Occ=2.000000D+00 E=-3.406023D+01
MO Center= -3.4D-01, -2.9D-05, -1.0D-09, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.993769 1 Cu py 9 -0.110849 1 Cu px
Vector 5 Occ=2.000000D+00 E=-3.405021D+01
MO Center= -3.4D-01, 1.6D-08, -4.6D-09, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.999934 1 Cu pz
Vector 6 Occ=2.000000D+00 E=-1.435643D+01
MO Center= 1.4D+00, -1.1D-07, 1.2D-09, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.557410 2 N s 95 0.466206 2 N s
Vector 7 Occ=2.000000D+00 E=-4.359588D+00
MO Center= -3.4D-01, 5.2D-06, 2.0D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.991276 1 Cu s 5 -0.027531 1 Cu s
Vector 8 Occ=2.000000D+00 E=-2.860232D+00
MO Center= -3.4D-01, 1.4D-05, 2.6D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.997779 1 Cu px 18 0.118724 1 Cu px
21 -0.116941 1 Cu px
Vector 9 Occ=2.000000D+00 E=-2.854826D+00
MO Center= -3.4D-01, -1.4D-05, 2.8D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.997519 1 Cu py 22 -0.097153 1 Cu py
19 0.095433 1 Cu py
Vector 10 Occ=2.000000D+00 E=-2.839010D+00
MO Center= -3.4D-01, 2.0D-06, -4.2D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.997502 1 Cu pz 23 -0.098604 1 Cu pz
20 0.097205 1 Cu pz
Vector 11 Occ=2.000000D+00 E=-7.135203D-01
MO Center= 1.2D+00, -1.3D-05, 1.7D-07, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.563348 2 N s 103 0.472584 2 N s
95 -0.196486 2 N s 18 0.141322 1 Cu px
34 0.131074 1 Cu d 2 94 -0.123935 2 N s
21 -0.103166 1 Cu px 32 -0.073990 1 Cu d 0
3 -0.071403 1 Cu s 4 0.064347 1 Cu s
Vector 12 Occ=2.000000D+00 E=-3.661189D-01
MO Center= 2.4D-01, 4.9D-05, 8.0D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.784810 1 Cu d 2 32 -0.245774 1 Cu d 0
100 -0.208722 2 N px 103 -0.175709 2 N s
104 -0.150171 2 N px 96 -0.143564 2 N px
99 -0.120824 2 N s 49 0.099093 1 Cu d 2
18 0.063321 1 Cu px 21 -0.052301 1 Cu px
Vector 13 Occ=2.000000D+00 E=-3.556045D-01
MO Center= -1.1D-01, 1.5D-05, 1.1D-07, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.893800 1 Cu d 1 102 -0.142112 2 N pz
106 -0.117632 2 N pz 48 0.116238 1 Cu d 1
98 -0.096772 2 N pz 43 0.025694 1 Cu d 1
Vector 14 Occ=2.000000D+00 E=-3.504580D-01
MO Center= -1.2D-01, -3.1D-05, 2.9D-08, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.894572 1 Cu d -2 101 0.137589 2 N py
45 0.120833 1 Cu d -2 105 0.116245 2 N py
97 0.090419 2 N py 40 0.027989 1 Cu d -2
Vector 15 Occ=2.000000D+00 E=-3.355128D-01
MO Center= -3.4D-01, -7.3D-06, -2.1D-06, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.968810 1 Cu d -1 46 0.126018 1 Cu d -1
Vector 16 Occ=2.000000D+00 E=-3.345976D-01
MO Center= -3.0D-01, -3.6D-06, -2.2D-07, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.886149 1 Cu d 0 34 0.366542 1 Cu d 2
47 0.116564 1 Cu d 0 100 0.055922 2 N px
49 0.046346 1 Cu d 2 104 0.043378 2 N px
96 0.038582 2 N px 103 0.037452 2 N s
99 0.025675 2 N s
Vector 17 Occ=2.000000D+00 E=-2.555404D-01
MO Center= 5.9D-01, -2.5D-04, -2.2D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.355171 1 Cu d 2 5 -0.299831 1 Cu s
100 0.285068 2 N px 104 0.272790 2 N px
32 -0.262841 1 Cu d 0 96 0.198009 2 N px
4 -0.119973 1 Cu s 103 0.094270 2 N s
3 0.080354 1 Cu s 99 0.077976 2 N s
Vector 18 Occ=2.000000D+00 E=-2.270894D-01
MO Center= 1.1D+00, 1.6D-07, 1.2D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.383699 1 Cu d 1 102 0.378250 2 N pz
106 0.379027 2 N pz 98 0.262595 2 N pz
110 0.132684 2 N pz 20 0.077984 1 Cu pz
48 0.043616 1 Cu d 1 23 0.035092 1 Cu pz
14 -0.034736 1 Cu pz 26 0.025465 1 Cu pz
Vector 19 Occ=0.000000D+00 E=-1.622609D-01
MO Center= 1.0D+00, 3.7D-04, 2.1D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -0.383648 2 N py 30 0.378718 1 Cu d -2
101 -0.368034 2 N py 97 -0.247755 2 N py
109 -0.141063 2 N py 19 -0.065845 1 Cu py
22 -0.061115 1 Cu py 45 0.045172 1 Cu d -2
25 -0.037026 1 Cu py 13 0.036165 1 Cu py
Vector 20 Occ=0.000000D+00 E=-9.037173D-02
MO Center= -7.4D-01, -1.4D-04, -1.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.557920 1 Cu s 7 0.261825 1 Cu s
34 0.193239 1 Cu d 2 21 -0.191139 1 Cu px
104 0.187264 2 N px 100 0.184377 2 N px
24 -0.156201 1 Cu px 96 0.125459 2 N px
8 0.124443 1 Cu s 32 -0.121457 1 Cu d 0
Vector 21 Occ=0.000000D+00 E= 2.336125D-03
MO Center= -4.6D-01, -6.3D-05, -2.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.744566 1 Cu pz 23 0.416899 1 Cu pz
26 0.255883 1 Cu pz 20 -0.187243 1 Cu pz
106 -0.140000 2 N pz 102 -0.115825 2 N pz
110 -0.106376 2 N pz 98 -0.080486 2 N pz
33 -0.074060 1 Cu d 1
Vector 22 Occ=0.000000D+00 E= 4.263782D-03
MO Center= 2.2D+00, -3.5D-03, 1.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.612498 1 Cu s 8 -1.458783 1 Cu s
107 -0.946086 2 N s 27 -0.832479 1 Cu px
24 0.487003 1 Cu px 108 0.279002 2 N px
103 0.219999 2 N s 5 0.211124 1 Cu s
18 -0.136667 1 Cu px 54 0.120933 1 Cu d 2
Vector 23 Occ=0.000000D+00 E= 5.610215D-03
MO Center= -4.7D-01, 3.0D-03, 1.5D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.752798 1 Cu py 22 0.463968 1 Cu py
25 0.248328 1 Cu py 19 -0.217125 1 Cu py
105 -0.147144 2 N py 109 -0.139438 2 N py
101 -0.127829 2 N py 97 -0.084785 2 N py
30 0.077899 1 Cu d -2
Vector 24 Occ=0.000000D+00 E= 2.256020D-02
MO Center= -3.1D+00, 5.2D-04, -1.4D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.574301 1 Cu s 7 1.443239 1 Cu s
27 0.837960 1 Cu px 18 -0.294909 1 Cu px
21 0.283752 1 Cu px 24 -0.235680 1 Cu px
4 0.179522 1 Cu s 107 -0.135517 2 N s
5 -0.131853 1 Cu s 108 0.113468 2 N px
Vector 25 Occ=0.000000D+00 E= 4.950626D-02
MO Center= -2.2D-01, -1.4D-05, -2.1D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.403542 1 Cu pz 29 -1.174393 1 Cu pz
110 -0.431397 2 N pz 20 0.276987 1 Cu pz
102 -0.079480 2 N pz 33 -0.062580 1 Cu d 1
53 -0.061098 1 Cu d 1 106 -0.057922 2 N pz
98 -0.050767 2 N pz 14 -0.048660 1 Cu pz
Vector 26 Occ=0.000000D+00 E= 5.082020D-02
MO Center= -2.1D-01, -3.7D-04, 2.5D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.369646 1 Cu py 28 -1.170693 1 Cu py
109 -0.410754 2 N py 19 0.273826 1 Cu py
101 -0.087150 2 N py 105 -0.074501 2 N py
30 0.058205 1 Cu d -2 50 0.055704 1 Cu d -2
97 -0.054992 2 N py 13 -0.045796 1 Cu py
Vector 27 Occ=0.000000D+00 E= 7.790344D-02
MO Center= 1.5D+00, -9.4D-05, 1.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.208764 1 Cu s 107 -5.375383 2 N s
24 3.963220 1 Cu px 8 -1.921310 1 Cu s
108 1.348161 2 N px 27 -1.167240 1 Cu px
21 0.846352 1 Cu px 54 0.595747 1 Cu d 2
18 -0.565843 1 Cu px 5 0.487850 1 Cu s
Vector 28 Occ=0.000000D+00 E= 1.289265D-01
MO Center= 2.0D+00, 3.3D-04, -8.0D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.020745 1 Cu s 108 1.805510 2 N px
3 0.693208 1 Cu s 21 0.687748 1 Cu px
18 -0.616377 1 Cu px 27 -0.611786 1 Cu px
4 -0.596521 1 Cu s 104 -0.480963 2 N px
8 -0.370663 1 Cu s 103 -0.332928 2 N s
Vector 29 Occ=0.000000D+00 E= 1.363060D-01
MO Center= -3.3D-01, -2.7D-04, -5.1D-07, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.069082 1 Cu d -1 46 -0.135621 1 Cu d -1
31 -0.099356 1 Cu d -1 41 0.059493 1 Cu d -1
36 0.027731 1 Cu d -1
Vector 30 Occ=0.000000D+00 E= 1.370599D-01
MO Center= -3.3D-01, -8.8D-05, -5.7D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.895143 1 Cu d 0 54 0.569021 1 Cu d 2
7 0.314057 1 Cu s 8 -0.166619 1 Cu s
108 0.146504 2 N px 5 -0.144513 1 Cu s
21 0.126885 1 Cu px 47 -0.111294 1 Cu d 0
18 -0.103771 1 Cu px 24 -0.089654 1 Cu px
Vector 31 Occ=0.000000D+00 E= 1.374163D-01
MO Center= 1.3D+00, 2.8D-04, 8.5D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.545740 2 N pz 23 -0.851615 1 Cu pz
20 0.625907 1 Cu pz 106 -0.510919 2 N pz
29 -0.353271 1 Cu pz 26 -0.320853 1 Cu pz
98 -0.130195 2 N pz 102 -0.127573 2 N pz
53 -0.101117 1 Cu d 1 17 -0.065320 1 Cu pz
Vector 32 Occ=0.000000D+00 E= 1.464855D-01
MO Center= 1.3D+00, -6.3D-06, -3.7D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.515369 2 N py 22 -0.781661 1 Cu py
19 0.571153 1 Cu py 105 -0.515304 2 N py
28 -0.325819 1 Cu py 25 -0.320331 1 Cu py
101 -0.140385 2 N py 97 -0.132989 2 N py
50 0.123123 1 Cu d -2 16 -0.059645 1 Cu py
Vector 33 Occ=0.000000D+00 E= 1.554153D-01
MO Center= -2.0D+00, 1.3D-05, 1.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.242196 1 Cu s 5 -2.855000 1 Cu s
8 -1.928111 1 Cu s 107 -1.931840 2 N s
21 1.889447 1 Cu px 18 -1.327957 1 Cu px
3 -0.847752 1 Cu s 4 0.778641 1 Cu s
108 0.586027 2 N px 27 0.401622 1 Cu px
Vector 34 Occ=0.000000D+00 E= 2.000030D-01
MO Center= 5.0D-02, 1.8D-05, -8.2D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.530763 2 N pz 53 2.001514 1 Cu d 1
26 -1.963569 1 Cu pz 23 0.213595 1 Cu pz
48 -0.178615 1 Cu d 1 106 -0.142970 2 N pz
29 0.140607 1 Cu pz 20 -0.103921 1 Cu pz
33 -0.067727 1 Cu d 1 43 0.062331 1 Cu d 1
Vector 35 Occ=0.000000D+00 E= 2.041081D-01
MO Center= 6.5D-02, 1.3D-06, 4.4D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.541111 2 N py 50 -1.999048 1 Cu d -2
25 -1.936010 1 Cu py 45 0.173559 1 Cu d -2
105 -0.144372 2 N py 28 0.127649 1 Cu py
22 0.117464 1 Cu py 30 0.072338 1 Cu d -2
40 -0.060794 1 Cu d -2 19 -0.035589 1 Cu py
Vector 36 Occ=0.000000D+00 E= 2.072943D-01
MO Center= -1.8D-01, 1.5D-05, 9.4D-06, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.437795 2 N s 7 -4.069838 1 Cu s
24 -3.918623 1 Cu px 54 -1.986321 1 Cu d 2
52 1.160568 1 Cu d 0 21 0.849172 1 Cu px
18 -0.457035 1 Cu px 27 0.322246 1 Cu px
108 0.306733 2 N px 8 0.295156 1 Cu s
Vector 37 Occ=0.000000D+00 E= 2.294712D-01
MO Center= -6.0D-01, 1.6D-04, -6.9D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.599492 1 Cu py 19 -3.061949 1 Cu py
25 -1.993570 1 Cu py 28 0.753751 1 Cu py
16 0.309387 1 Cu py 13 0.235556 1 Cu py
105 -0.226716 2 N py 109 0.224004 2 N py
50 0.179374 1 Cu d -2 101 -0.063400 2 N py
Vector 38 Occ=0.000000D+00 E= 2.308657D-01
MO Center= -6.2D-01, 6.5D-05, 1.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.659596 1 Cu pz 20 -3.117477 1 Cu pz
26 -1.944979 1 Cu pz 29 0.742484 1 Cu pz
17 0.315369 1 Cu pz 14 0.235653 1 Cu pz
106 -0.222871 2 N pz 53 -0.221182 1 Cu d 1
110 0.182240 2 N pz 102 -0.062993 2 N pz
Vector 39 Occ=0.000000D+00 E= 2.699858D-01
MO Center= 6.7D-01, 2.1D-05, 2.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.399573 2 N s 7 -7.479345 1 Cu s
24 -5.371889 1 Cu px 5 -3.981069 1 Cu s
108 -3.426938 2 N px 3 -1.549872 1 Cu s
103 -1.472514 2 N s 8 1.271313 1 Cu s
4 0.881948 1 Cu s 27 0.812864 1 Cu px
Vector 40 Occ=0.000000D+00 E= 4.486404D-01
MO Center= 2.2D-02, 4.4D-05, 2.8D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.693103 2 N s 21 -8.841352 1 Cu px
7 -8.225028 1 Cu s 18 5.933206 1 Cu px
5 -5.156432 1 Cu s 24 -4.690913 1 Cu px
108 -3.035180 2 N px 3 -1.934061 1 Cu s
54 -1.936935 1 Cu d 2 8 1.319337 1 Cu s
Vector 41 Occ=0.000000D+00 E= 5.700844D-01
MO Center= -3.2D-01, -8.3D-06, -7.5D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.404087 1 Cu d -1 51 -0.774389 1 Cu d -1
31 -0.532130 1 Cu d -1 41 -0.194377 1 Cu d -1
36 -0.119693 1 Cu d -1 117 0.060380 2 N d -1
Vector 42 Occ=0.000000D+00 E= 5.705789D-01
MO Center= -3.2D-01, -4.5D-06, 1.3D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.218344 1 Cu d 0 49 0.697515 1 Cu d 2
52 -0.696469 1 Cu d 0 32 -0.465511 1 Cu d 0
54 -0.342625 1 Cu d 2 34 -0.257522 1 Cu d 2
107 -0.250485 2 N s 21 0.197976 1 Cu px
42 -0.170165 1 Cu d 0 7 0.153424 1 Cu s
Vector 43 Occ=0.000000D+00 E= 6.159721D-01
MO Center= -4.3D-01, -2.3D-05, -3.7D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.539996 1 Cu d -2 50 -1.206371 1 Cu d -2
109 0.935572 2 N py 25 -0.607237 1 Cu py
30 -0.536973 1 Cu d -2 105 -0.283891 2 N py
40 -0.196454 1 Cu d -2 101 -0.185711 2 N py
22 0.181980 1 Cu py 35 -0.120154 1 Cu d -2
Vector 44 Occ=0.000000D+00 E= 6.204094D-01
MO Center= -4.3D-01, 1.6D-06, -3.3D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.546377 1 Cu d 1 53 -1.200121 1 Cu d 1
110 -0.931122 2 N pz 26 0.614438 1 Cu pz
33 -0.533630 1 Cu d 1 106 0.288597 2 N pz
23 -0.249226 1 Cu pz 43 -0.198706 1 Cu d 1
102 0.182200 2 N pz 20 0.160157 1 Cu pz
Vector 45 Occ=0.000000D+00 E= 6.929865D-01
MO Center= -3.6D-01, 3.0D-05, -2.6D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.200870 1 Cu s 21 -4.687698 1 Cu px
107 -4.691795 2 N s 4 -4.217526 1 Cu s
18 3.347884 1 Cu px 24 2.870263 1 Cu px
103 1.792805 2 N s 3 1.762273 1 Cu s
104 -1.694374 2 N px 108 1.537972 2 N px
Vector 46 Occ=0.000000D+00 E= 7.454361D-01
MO Center= -2.5D-01, -5.1D-06, 4.2D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 15.484284 1 Cu s 21 10.489844 1 Cu px
107 -9.563587 2 N s 4 -5.860680 1 Cu s
18 -5.871091 1 Cu px 3 5.281021 1 Cu s
103 -3.330144 2 N s 24 3.201417 1 Cu px
108 2.914639 2 N px 104 2.678342 2 N px
Vector 47 Occ=0.000000D+00 E= 8.226256D-01
MO Center= 1.4D+00, -3.6D-04, -8.7D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 5.130406 1 Cu px 21 -4.291938 1 Cu px
107 -2.505074 2 N s 104 2.131324 2 N px
5 2.024718 1 Cu s 24 1.392475 1 Cu px
3 0.843970 1 Cu s 100 -0.708886 2 N px
54 0.665880 1 Cu d 2 108 -0.656620 2 N px
Vector 48 Occ=0.000000D+00 E= 8.279730D-01
MO Center= 1.6D+00, 3.4D-04, -2.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.895703 2 N py 109 -1.374442 2 N py
101 -0.865868 2 N py 19 -0.835409 1 Cu py
22 0.628528 1 Cu py 25 0.500075 1 Cu py
45 -0.440297 1 Cu d -2 50 0.372144 1 Cu d -2
97 -0.239158 2 N py 116 0.140959 2 N d -2
Vector 49 Occ=0.000000D+00 E= 8.359323D-01
MO Center= 1.6D+00, -1.2D-05, 1.3D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.906138 2 N pz 110 -1.371296 2 N pz
102 -0.859659 2 N pz 20 -0.761334 1 Cu pz
23 0.543348 1 Cu pz 26 0.509308 1 Cu pz
48 0.449817 1 Cu d 1 53 -0.375063 1 Cu d 1
98 -0.238621 2 N pz 119 -0.133274 2 N d 1
Vector 50 Occ=0.000000D+00 E= 9.437138D-01
MO Center= -2.9D-01, 1.1D-05, -3.4D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -14.036962 1 Cu py 19 13.445810 1 Cu py
16 -1.417337 1 Cu py 25 1.265941 1 Cu py
105 0.457490 2 N py 13 -0.419193 1 Cu py
28 -0.355901 1 Cu py 109 -0.270185 2 N py
45 -0.256868 1 Cu d -2 116 -0.193894 2 N d -2
Vector 51 Occ=0.000000D+00 E= 9.499891D-01
MO Center= -2.9D-01, 2.2D-05, 2.7D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -14.046995 1 Cu pz 20 13.467744 1 Cu pz
17 -1.421588 1 Cu pz 26 1.253329 1 Cu pz
106 0.441143 2 N pz 14 -0.418515 1 Cu pz
29 -0.354539 1 Cu pz 110 -0.256416 2 N pz
48 0.241289 1 Cu d 1 119 0.189543 2 N d 1
Vector 52 Occ=0.000000D+00 E= 1.017754D+00
MO Center= 1.1D+00, 1.3D-05, -2.1D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.918132 2 N d -1 70 0.290769 1 Cu f -2
46 -0.227642 1 Cu d -1 31 0.054396 1 Cu d -1
63 -0.026450 1 Cu f -2
Vector 53 Occ=0.000000D+00 E= 1.020461D+00
MO Center= 1.1D+00, 1.1D-05, 7.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.771966 2 N d 0 107 0.606558 2 N s
120 0.492140 2 N d 2 7 -0.359395 1 Cu s
103 -0.297643 2 N s 24 -0.238842 1 Cu px
73 -0.229125 1 Cu f 1 47 -0.226952 1 Cu d 0
75 -0.181095 1 Cu f 3 99 0.135650 2 N s
Vector 54 Occ=0.000000D+00 E= 1.065973D+00
MO Center= 2.2D-01, 6.7D-06, -8.5D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 19.560715 1 Cu px 18 -15.631408 1 Cu px
107 -11.383063 2 N s 5 10.904189 1 Cu s
7 4.857524 1 Cu s 3 3.935068 1 Cu s
24 3.653692 1 Cu px 4 -3.522461 1 Cu s
108 2.838334 2 N px 104 2.506543 2 N px
Vector 55 Occ=0.000000D+00 E= 1.175446D+00
MO Center= 1.2D+00, 1.4D-05, 3.1D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.742942 2 N s 103 -4.443784 2 N s
7 -3.696632 1 Cu s 21 3.327652 1 Cu px
24 -2.277295 1 Cu px 18 -2.264423 1 Cu px
99 1.840826 2 N s 108 -1.422229 2 N px
104 0.815033 2 N px 49 0.691103 1 Cu d 2
Vector 56 Occ=0.000000D+00 E= 1.180899D+00
MO Center= 5.8D-01, -1.3D-05, -3.6D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.749317 1 Cu py 22 -2.436774 1 Cu py
116 0.841190 2 N d -2 45 0.652482 1 Cu d -2
105 -0.492445 2 N py 69 -0.371291 1 Cu f -3
16 -0.305461 1 Cu py 50 -0.291688 1 Cu d -2
109 0.240083 2 N py 101 0.189592 2 N py
Vector 57 Occ=0.000000D+00 E= 1.199213D+00
MO Center= 5.8D-01, -7.3D-06, -3.1D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.670431 1 Cu pz 23 -2.362160 1 Cu pz
119 -0.834364 2 N d 1 48 -0.629431 1 Cu d 1
106 -0.472765 2 N pz 74 -0.313869 1 Cu f 2
17 -0.297386 1 Cu pz 53 0.279219 1 Cu d 1
72 0.236908 1 Cu f 0 110 0.225741 2 N pz
Vector 58 Occ=0.000000D+00 E= 1.425095D+00
MO Center= -3.4D-01, -3.1D-06, 5.8D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.006657 1 Cu f -1 69 0.258937 1 Cu f -3
64 -0.072804 1 Cu f -1 19 0.071984 1 Cu py
22 -0.068970 1 Cu py 57 0.025343 1 Cu f -1
Vector 59 Occ=0.000000D+00 E= 1.425095D+00
MO Center= -3.4D-01, -3.1D-06, 5.6D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.822336 1 Cu f 0 74 0.635741 1 Cu f 2
20 0.073078 1 Cu pz 23 -0.069871 1 Cu pz
65 -0.059562 1 Cu f 0 67 -0.045772 1 Cu f 2
Vector 60 Occ=0.000000D+00 E= 1.507111D+00
MO Center= -9.1D-02, -1.8D-06, -8.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.013806 1 Cu f -2 117 -0.459809 2 N d -1
46 0.100433 1 Cu d -1 63 -0.064677 1 Cu f -2
56 0.025251 1 Cu f -2
Vector 61 Occ=0.000000D+00 E= 1.508043D+00
MO Center= -8.7D-02, -2.8D-06, 6.4D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.794672 1 Cu f 1 75 0.627732 1 Cu f 3
118 0.400648 2 N d 0 120 0.231751 2 N d 2
103 0.095843 2 N s 107 -0.094003 2 N s
49 -0.080017 1 Cu d 2 18 -0.071929 1 Cu px
7 0.070531 1 Cu s 47 -0.070348 1 Cu d 0
Vector 62 Occ=0.000000D+00 E= 1.768733D+00
MO Center= 7.0D-01, -7.8D-06, -1.1D-07, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 7.250130 1 Cu px 21 -5.041197 1 Cu px
103 -4.057000 2 N s 107 2.668109 2 N s
104 2.624974 2 N px 4 1.962193 1 Cu s
7 -1.719827 1 Cu s 99 1.438824 2 N s
24 -1.177104 1 Cu px 49 1.124003 1 Cu d 2
Vector 63 Occ=0.000000D+00 E= 1.878996D+00
MO Center= 1.1D-01, 7.9D-06, -3.3D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.158000 1 Cu f -3 22 1.149722 1 Cu py
45 1.079428 1 Cu d -2 105 -1.066176 2 N py
116 1.039193 2 N d -2 19 -0.526292 1 Cu py
109 0.441319 2 N py 25 -0.358067 1 Cu py
40 -0.340234 1 Cu d -2 50 -0.315191 1 Cu d -2
Vector 64 Occ=0.000000D+00 E= 1.891250D+00
MO Center= 1.0D-01, -1.6D-06, -8.9D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.154944 1 Cu pz 48 -1.106360 1 Cu d 1
106 -1.071709 2 N pz 119 -1.041878 2 N d 1
74 0.940418 1 Cu f 2 72 -0.729823 1 Cu f 0
20 -0.529877 1 Cu pz 110 0.452485 2 N pz
43 0.388050 1 Cu d 1 26 -0.365185 1 Cu pz
Vector 65 Occ=0.000000D+00 E= 1.920151D+00
MO Center= -4.4D-01, -1.5D-06, 3.1D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.242224 1 Cu s 21 7.094160 1 Cu px
103 -4.952614 2 N s 107 -2.887425 2 N s
104 2.843745 2 N px 3 2.726770 1 Cu s
18 -2.634687 1 Cu px 49 2.329161 1 Cu d 2
4 -1.369017 1 Cu s 47 -1.337006 1 Cu d 0
Vector 66 Occ=0.000000D+00 E= 2.121074D+00
MO Center= -3.4D-01, -1.3D-05, 8.1D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.176103 1 Cu d -1 31 1.185469 1 Cu d -1
46 -1.027665 1 Cu d -1 36 0.994400 1 Cu d -1
51 0.357846 1 Cu d -1 117 0.037696 2 N d -1
Vector 67 Occ=0.000000D+00 E= 2.121271D+00
MO Center= -3.4D-01, -1.2D-05, 9.2D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.882301 1 Cu d 0 44 1.091474 1 Cu d 2
32 1.023435 1 Cu d 0 47 -0.906456 1 Cu d 0
37 0.860226 1 Cu d 0 34 0.598079 1 Cu d 2
39 0.498594 1 Cu d 2 49 -0.485327 1 Cu d 2
52 0.311562 1 Cu d 0 54 0.176120 1 Cu d 2
Vector 68 Occ=0.000000D+00 E= 2.151079D+00
MO Center= -2.5D-01, -2.4D-05, -1.7D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.184265 1 Cu d -2 30 1.200152 1 Cu d -2
45 -1.012042 1 Cu d -2 35 0.996071 1 Cu d -2
50 0.535014 1 Cu d -2 109 -0.387752 2 N py
19 0.270097 1 Cu py 25 0.237231 1 Cu py
22 -0.216261 1 Cu py 116 0.216594 2 N d -2
Vector 69 Occ=0.000000D+00 E= 2.160182D+00
MO Center= -2.3D-01, -7.2D-06, 7.5D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.175314 1 Cu d 1 33 1.196347 1 Cu d 1
38 0.991359 1 Cu d 1 48 -0.986901 1 Cu d 1
53 0.526440 1 Cu d 1 110 0.376804 2 N pz
20 -0.280521 1 Cu pz 119 0.240289 2 N d 1
26 -0.230305 1 Cu pz 23 0.213265 1 Cu pz
Vector 70 Occ=0.000000D+00 E= 2.461179D+00
MO Center= 5.9D-01, -8.7D-06, -2.5D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.600785 1 Cu s 107 -3.453308 2 N s
103 -3.353445 2 N s 18 3.012478 1 Cu px
104 2.852114 2 N px 44 1.929127 1 Cu d 2
3 1.687841 1 Cu s 7 1.365539 1 Cu s
24 1.217338 1 Cu px 34 1.206005 1 Cu d 2
Vector 71 Occ=0.000000D+00 E= 3.794104D+00
MO Center= 1.4D+00, 1.1D-05, -2.2D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.576640 2 N py 19 1.327846 1 Cu py
97 -1.287569 2 N py 22 -1.251619 1 Cu py
105 -0.985580 2 N py 109 0.496170 2 N py
16 -0.310504 1 Cu py 25 -0.168889 1 Cu py
45 0.148905 1 Cu d -2 50 -0.101159 1 Cu d -2
Vector 72 Occ=0.000000D+00 E= 3.810555D+00
MO Center= -3.0D-01, 1.5D-05, 1.1D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.924494 1 Cu s 4 -4.888909 1 Cu s
6 3.640415 1 Cu s 18 2.735312 1 Cu px
21 -2.690241 1 Cu px 3 2.655260 1 Cu s
107 -2.596871 2 N s 24 1.268986 1 Cu px
108 0.940369 2 N px 15 -0.672735 1 Cu px
Vector 73 Occ=0.000000D+00 E= 3.816105D+00
MO Center= 1.4D+00, 4.3D-07, -1.6D-07, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.580191 2 N pz 20 1.385097 1 Cu pz
23 -1.310089 1 Cu pz 98 -1.284408 2 N pz
106 -0.984775 2 N pz 110 0.494806 2 N pz
17 -0.322710 1 Cu pz 26 -0.166853 1 Cu pz
48 -0.148562 1 Cu d 1 53 0.100777 1 Cu d 1
Vector 74 Occ=0.000000D+00 E= 4.071006D+00
MO Center= 4.5D-01, -1.4D-06, -8.1D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -11.496614 1 Cu px 18 10.612666 1 Cu px
15 -2.247782 1 Cu px 100 -1.228264 2 N px
96 0.924511 2 N px 103 0.840845 2 N s
4 -0.744618 1 Cu s 7 -0.670000 1 Cu s
6 0.664874 1 Cu s 5 0.551254 1 Cu s
Vector 75 Occ=0.000000D+00 E= 4.220617D+00
MO Center= -3.3D-01, -1.3D-05, 1.7D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -18.386035 1 Cu py 19 18.075399 1 Cu py
16 -3.750140 1 Cu py 25 0.491347 1 Cu py
13 -0.431849 1 Cu py 101 -0.160552 2 N py
28 -0.147338 1 Cu py 97 0.120851 2 N py
62 0.113652 1 Cu f -3 105 0.111517 2 N py
Vector 76 Occ=0.000000D+00 E= 4.234168D+00
MO Center= -3.3D-01, 1.4D-06, 2.7D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -18.363732 1 Cu pz 20 18.054008 1 Cu pz
17 -3.746949 1 Cu pz 26 0.490343 1 Cu pz
14 -0.431201 1 Cu pz 102 -0.165825 2 N pz
29 -0.146883 1 Cu pz 98 0.124546 2 N pz
67 0.115541 1 Cu f 2 106 0.113458 2 N pz
Vector 77 Occ=0.000000D+00 E= 4.330346D+00
MO Center= -3.4D-01, 4.3D-06, 1.1D-08, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.141430 1 Cu f -1 22 0.730170 1 Cu py
19 -0.720628 1 Cu py 71 -0.606661 1 Cu f -1
62 0.307831 1 Cu f -3 69 -0.168085 1 Cu f -3
16 0.150561 1 Cu py 57 0.061152 1 Cu f -1
Vector 78 Occ=0.000000D+00 E= 4.330373D+00
MO Center= -3.4D-01, 4.5D-06, 8.6D-09, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.927633 1 Cu f 0 23 0.832263 1 Cu pz
20 -0.820883 1 Cu pz 67 0.732425 1 Cu f 2
72 -0.491250 1 Cu f 0 74 -0.393404 1 Cu f 2
17 0.171396 1 Cu pz 58 0.049692 1 Cu f 0
60 0.039272 1 Cu f 2
Vector 79 Occ=0.000000D+00 E= 4.337418D+00
MO Center= -3.1D-01, 2.2D-06, -2.7D-08, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.174966 1 Cu f -2 70 -0.637409 1 Cu f -2
112 0.141390 2 N d -1 56 0.063093 1 Cu f -2
Vector 80 Occ=0.000000D+00 E= 4.337615D+00
MO Center= -3.1D-01, 2.2D-06, -2.1D-08, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.914429 1 Cu f 1 68 0.738328 1 Cu f 3
73 -0.497252 1 Cu f 1 75 -0.399465 1 Cu f 3
113 -0.120687 2 N d 0 5 0.093044 1 Cu s
115 -0.067022 2 N d 2 21 0.063366 1 Cu px
107 -0.058747 2 N s 18 -0.052783 1 Cu px
Vector 81 Occ=0.000000D+00 E= 4.470768D+00
MO Center= -3.2D-01, 2.6D-06, -1.3D-08, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.390423 1 Cu py 22 -1.238214 1 Cu py
62 -1.174967 1 Cu f -3 69 0.822775 1 Cu f -3
16 -0.324741 1 Cu py 64 0.320273 1 Cu f -1
45 0.282178 1 Cu d -2 105 -0.277852 2 N py
116 0.261164 2 N d -2 71 -0.221178 1 Cu f -1
Vector 82 Occ=0.000000D+00 E= 4.480786D+00
MO Center= -3.2D-01, 2.2D-06, -3.4D-08, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.383330 1 Cu pz 23 -1.230064 1 Cu pz
67 -0.953493 1 Cu f 2 65 0.757854 1 Cu f 0
74 0.669358 1 Cu f 2 72 -0.528436 1 Cu f 0
17 -0.323178 1 Cu pz 48 -0.283991 1 Cu d 1
106 -0.277375 2 N pz 119 -0.263460 2 N d 1
Vector 83 Occ=0.000000D+00 E= 4.564281D+00
MO Center= -1.6D-01, 1.2D-06, -2.5D-08, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 7.050920 1 Cu px 18 -5.560979 1 Cu px
5 3.715532 1 Cu s 107 -2.593870 2 N s
3 1.302336 1 Cu s 4 -1.230067 1 Cu s
103 -1.203705 2 N s 104 0.931394 2 N px
68 0.906432 1 Cu f 3 15 0.779774 1 Cu px
Vector 84 Occ=0.000000D+00 E= 4.762424D+00
MO Center= 1.4D+00, 3.4D-06, -2.2D-09, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.119000 2 N d -1 117 -0.556536 2 N d -1
63 -0.178687 1 Cu f -2 70 0.171813 1 Cu f -2
46 0.062808 1 Cu d -1 86 -0.044840 1 Cu g -3
Vector 85 Occ=0.000000D+00 E= 4.771116D+00
MO Center= 1.4D+00, 1.7D-06, 1.5D-09, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.952331 2 N d 0 115 0.587961 2 N d 2
118 -0.460764 2 N d 0 120 -0.313254 2 N d 2
18 0.236789 1 Cu px 21 -0.188519 1 Cu px
66 0.151022 1 Cu f 1 73 -0.138684 1 Cu f 1
75 -0.098474 1 Cu f 3 68 0.091718 1 Cu f 3
Vector 86 Occ=0.000000D+00 E= 4.913893D+00
MO Center= 1.4D+00, 9.2D-07, -7.5D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.156638 2 N d -2 116 -0.791323 2 N d -2
105 0.344264 2 N py 45 -0.322627 1 Cu d -2
69 -0.209151 1 Cu f -3 19 -0.162868 1 Cu py
22 -0.114294 1 Cu py 25 0.090317 1 Cu py
101 -0.078361 2 N py 40 -0.068210 1 Cu d -2
Vector 87 Occ=0.000000D+00 E= 4.935631D+00
MO Center= 9.7D-02, -4.5D-06, 4.1D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 18.796026 1 Cu px 21 -16.668617 1 Cu px
5 -3.607475 1 Cu s 103 -3.559736 2 N s
15 -3.527100 1 Cu px 4 3.477205 1 Cu s
107 3.019566 2 N s 6 -2.122509 1 Cu s
104 1.703985 2 N px 7 -1.425844 1 Cu s
Vector 88 Occ=0.000000D+00 E= 4.939297D+00
MO Center= 1.4D+00, -2.0D-06, -7.8D-08, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.156573 2 N d 1 119 -0.789746 2 N d 1
106 -0.342637 2 N pz 48 -0.320418 1 Cu d 1
74 0.168375 1 Cu f 2 20 0.158971 1 Cu pz
72 -0.130603 1 Cu f 0 23 0.116947 1 Cu pz
26 -0.089855 1 Cu pz 102 0.078649 2 N pz
Vector 89 Occ=0.000000D+00 E= 5.101004D+00
MO Center= 1.3D+00, -2.0D-06, -1.2D-08, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.844797 2 N s 5 1.718335 1 Cu s
103 -1.492337 2 N s 104 1.322837 2 N px
21 1.069592 1 Cu px 115 0.984548 2 N d 2
120 -0.961166 2 N d 2 3 0.886905 1 Cu s
7 0.819871 1 Cu s 113 -0.606295 2 N d 0
Vector 90 Occ=0.000000D+00 E= 6.025442D+00
MO Center= -3.4D-01, -1.5D-07, 1.7D-07, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.996045 1 Cu g -2 85 0.419274 1 Cu g -4
78 -0.133474 1 Cu g -2 76 -0.055978 1 Cu g -4
Vector 91 Occ=0.000000D+00 E= 6.025454D+00
MO Center= -3.4D-01, -1.2D-07, 1.7D-07, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.833443 1 Cu g 3 90 0.687945 1 Cu g 1
83 -0.111515 1 Cu g 3 81 -0.092270 1 Cu g 1
Vector 92 Occ=0.000000D+00 E= 6.028845D+00
MO Center= -3.3D-01, -5.4D-06, -1.3D-07, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.078769 1 Cu g -3 77 -0.144106 1 Cu g -3
117 -0.067885 2 N d -1 112 0.061158 2 N d -1
88 0.056807 1 Cu g -1
Vector 93 Occ=0.000000D+00 E= 6.028876D+00
MO Center= -3.3D-01, -5.5D-06, -1.3D-07, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.775664 1 Cu g 2 93 0.717658 1 Cu g 4
89 -0.223993 1 Cu g 0 18 0.120177 1 Cu px
82 -0.103845 1 Cu g 2 21 -0.100500 1 Cu px
84 -0.095628 1 Cu g 4 118 -0.056559 2 N d 0
113 0.055648 2 N d 0 120 -0.038059 2 N d 2
Vector 94 Occ=0.000000D+00 E= 6.033271D+00
MO Center= -3.4D-01, -9.1D-06, 1.0D-08, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.079181 1 Cu g -1 79 -0.144515 1 Cu g -1
86 -0.056449 1 Cu g -3 117 0.029797 2 N d -1
112 -0.026790 2 N d -1
Vector 95 Occ=0.000000D+00 E= 6.033281D+00
MO Center= -3.4D-01, -9.1D-06, 1.0D-08, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.972929 1 Cu g 0 91 0.438617 1 Cu g 2
93 -0.169759 1 Cu g 4 80 -0.130298 1 Cu g 0
82 -0.058763 1 Cu g 2 18 -0.053233 1 Cu px
21 0.044473 1 Cu px
Vector 96 Occ=0.000000D+00 E= 6.103561D+00
MO Center= -3.1D-01, -5.1D-06, 4.2D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.997841 1 Cu g -4 87 -0.419953 1 Cu g -2
19 0.303697 1 Cu py 116 0.260772 2 N d -2
45 0.193897 1 Cu d -2 22 -0.183692 1 Cu py
69 0.181371 1 Cu f -3 76 -0.130078 1 Cu g -4
101 -0.126930 2 N py 105 -0.117638 2 N py
Vector 97 Occ=0.000000D+00 E= 6.114083D+00
MO Center= -3.1D-01, -3.1D-07, 1.6D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.834842 1 Cu g 1 92 -0.689164 1 Cu g 3
20 0.305944 1 Cu pz 119 -0.261938 2 N d 1
48 -0.195114 1 Cu d 1 23 -0.185573 1 Cu pz
74 0.148543 1 Cu f 2 102 -0.128098 2 N pz
106 -0.117795 2 N pz 72 -0.115033 1 Cu f 0
Vector 98 Occ=0.000000D+00 E= 6.329616D+00
MO Center= -2.4D-01, -1.7D-06, -2.8D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.881425 1 Cu px 21 -3.848137 1 Cu px
103 -1.497132 2 N s 15 -0.962491 1 Cu px
107 0.953377 2 N s 4 0.865149 1 Cu s
93 0.742290 1 Cu g 4 100 0.736431 2 N px
49 0.663080 1 Cu d 2 7 -0.615826 1 Cu s
Vector 99 Occ=0.000000D+00 E= 7.880433D+00
MO Center= -3.4D-01, -7.5D-07, 1.7D-08, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.567415 1 Cu d -1 41 2.179481 1 Cu d -1
31 1.578800 1 Cu d -1 46 -0.519389 1 Cu d -1
51 0.173018 1 Cu d -1
Vector 100 Occ=0.000000D+00 E= 7.880449D+00
MO Center= -3.4D-01, -6.2D-07, 1.7D-08, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.209088 1 Cu d 0 42 1.873217 1 Cu d 0
32 1.357064 1 Cu d 0 39 1.308326 1 Cu d 2
44 1.114273 1 Cu d 2 34 0.806963 1 Cu d 2
47 -0.450780 1 Cu d 0 49 -0.257991 1 Cu d 2
52 0.149361 1 Cu d 0 54 0.087339 1 Cu d 2
Vector 101 Occ=0.000000D+00 E= 7.914812D+00
MO Center= -3.4D-01, -4.1D-06, -1.2D-08, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.594913 1 Cu d -2 40 2.227315 1 Cu d -2
30 1.613777 1 Cu d -2 45 -0.574069 1 Cu d -2
50 0.278033 1 Cu d -2 22 -0.269155 1 Cu py
19 0.257040 1 Cu py 109 -0.226503 2 N py
25 0.140904 1 Cu py 105 0.136765 2 N py
Vector 102 Occ=0.000000D+00 E= 7.924406D+00
MO Center= -3.4D-01, -2.2D-06, -7.8D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.595139 1 Cu d 1 43 2.227911 1 Cu d 1
33 1.613412 1 Cu d 1 48 -0.573325 1 Cu d 1
23 0.277490 1 Cu pz 53 0.277735 1 Cu d 1
20 -0.265783 1 Cu pz 110 0.226266 2 N pz
26 -0.140916 1 Cu pz 106 -0.136338 2 N pz
Vector 103 Occ=0.000000D+00 E= 8.398685D+00
MO Center= -1.7D-01, -1.5D-06, -2.3D-09, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 5.768984 1 Cu px 21 -4.535576 1 Cu px
39 2.445485 1 Cu d 2 44 2.340911 1 Cu d 2
34 1.691838 1 Cu d 2 103 -1.491500 2 N s
37 -1.441428 1 Cu d 0 42 -1.376246 1 Cu d 0
4 1.080267 1 Cu s 32 -0.994805 1 Cu d 0
Vector 104 Occ=0.000000D+00 E= 1.398326D+01
MO Center= -3.4D-01, 1.1D-06, 8.5D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.041717 1 Cu f -1 64 -0.575525 1 Cu f -1
55 0.331834 1 Cu f -3 71 0.229816 1 Cu f -1
62 -0.185452 1 Cu f -3 69 0.078192 1 Cu f -3
Vector 105 Occ=0.000000D+00 E= 1.398330D+01
MO Center= -3.4D-01, 1.1D-06, 8.6D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.832047 1 Cu f 0 60 0.709211 1 Cu f 2
65 -0.459042 1 Cu f 0 67 -0.393522 1 Cu f 2
72 0.182056 1 Cu f 0 74 0.160439 1 Cu f 2
Vector 106 Occ=0.000000D+00 E= 1.398831D+01
MO Center= -3.4D-01, 7.2D-07, 3.3D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.826897 1 Cu f 1 61 0.715866 1 Cu f 3
66 -0.458279 1 Cu f 1 68 -0.401520 1 Cu f 3
73 0.184393 1 Cu f 1 75 0.172059 1 Cu f 3
5 -0.059641 1 Cu s 21 -0.054641 1 Cu px
103 0.040875 2 N s 107 0.031534 2 N s
Vector 107 Occ=0.000000D+00 E= 1.398864D+01
MO Center= -3.4D-01, 6.7D-07, 3.6D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.093705 1 Cu f -2 63 -0.609073 1 Cu f -2
70 0.251503 1 Cu f -2 117 -0.035195 2 N d -1
Vector 108 Occ=0.000000D+00 E= 1.405122D+01
MO Center= -3.4D-01, 5.8D-07, 3.2D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.044821 1 Cu f -3 62 -0.611419 1 Cu f -3
57 -0.332466 1 Cu f -1 69 0.313202 1 Cu f -3
64 0.192455 1 Cu f -1 105 -0.124589 2 N py
22 0.112258 1 Cu py 45 0.106447 1 Cu d -2
116 0.100717 2 N d -2 71 -0.094719 1 Cu f -1
Vector 109 Occ=0.000000D+00 E= 1.406363D+01
MO Center= -3.4D-01, 4.1D-07, 4.9D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.834639 1 Cu f 2 58 -0.711045 1 Cu f 0
67 -0.489040 1 Cu f 2 65 0.414398 1 Cu f 0
74 0.251656 1 Cu f 2 72 -0.209180 1 Cu f 0
106 -0.124620 2 N pz 23 0.115381 1 Cu pz
48 -0.106560 1 Cu d 1 119 -0.100740 2 N d 1
Vector 110 Occ=0.000000D+00 E= 1.413219D+01
MO Center= -3.4D-01, 6.6D-07, 5.0D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.097441 1 Cu s 21 1.089605 1 Cu px
61 -0.831347 1 Cu f 3 103 -0.748035 2 N s
59 0.718962 1 Cu f 1 107 -0.583045 2 N s
68 0.513946 1 Cu f 3 66 -0.439787 1 Cu f 1
3 0.403159 1 Cu s 104 0.401145 2 N px
Vector 111 Occ=0.000000D+00 E= 1.646600D+01
MO Center= -3.4D-01, 1.7D-06, 7.4D-08, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.906884 1 Cu g 4 82 0.752109 1 Cu g 2
93 -0.465853 1 Cu g 4 80 -0.406925 1 Cu g 0
91 -0.383778 1 Cu g 2 89 0.207728 1 Cu g 0
18 -0.073351 1 Cu px 103 0.041125 2 N s
21 0.038556 1 Cu px
Vector 112 Occ=0.000000D+00 E= 1.646656D+01
MO Center= -3.4D-01, 2.9D-06, 1.7D-07, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.241021 1 Cu g -3 86 -0.635331 1 Cu g -3
79 -0.115672 1 Cu g -1 88 0.059442 1 Cu g -1
Vector 113 Occ=0.000000D+00 E= 1.646717D+01
MO Center= -3.4D-01, -2.7D-06, -1.8D-07, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.088855 1 Cu g -2 76 0.606126 1 Cu g -4
87 -0.556137 1 Cu g -2 85 -0.311321 1 Cu g -4
Vector 114 Occ=0.000000D+00 E= 1.646737D+01
MO Center= -3.4D-01, -3.6D-06, -7.7D-08, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.013251 1 Cu g 3 81 0.725367 1 Cu g 1
92 -0.518736 1 Cu g 3 90 -0.370038 1 Cu g 1
Vector 115 Occ=0.000000D+00 E= 1.647532D+01
MO Center= -3.4D-01, -2.5D-06, -1.2D-08, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.054965 1 Cu g 0 82 0.659226 1 Cu g 2
89 -0.539224 1 Cu g 0 91 -0.337244 1 Cu g 2
84 -0.073599 1 Cu g 4 93 0.038215 1 Cu g 4
Vector 116 Occ=0.000000D+00 E= 1.647535D+01
MO Center= -3.4D-01, -2.6D-06, -1.1D-08, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.240810 1 Cu g -1 88 -0.634420 1 Cu g -1
77 0.115477 1 Cu g -3 86 -0.058818 1 Cu g -3
Vector 117 Occ=0.000000D+00 E= 1.649762D+01
MO Center= -3.4D-01, -1.0D-06, -8.6D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.091980 1 Cu g -4 78 -0.606800 1 Cu g -2
85 -0.567745 1 Cu g -4 87 0.313760 1 Cu g -2
116 -0.084035 2 N d -2 45 -0.066382 1 Cu d -2
69 -0.058710 1 Cu f -3 105 0.050087 2 N py
62 0.033271 1 Cu f -3 101 0.030534 2 N py
Vector 118 Occ=0.000000D+00 E= 1.651095D+01
MO Center= -3.4D-01, -5.7D-08, -5.6D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.015437 1 Cu g 1 83 -0.727737 1 Cu g 3
90 -0.526702 1 Cu g 1 92 0.378778 1 Cu g 3
119 0.084544 2 N d 1 48 0.066850 1 Cu d 1
106 0.050376 2 N pz 74 -0.048222 1 Cu f 2
72 0.037291 1 Cu f 0 102 0.030775 2 N pz
Vector 119 Occ=0.000000D+00 E= 1.657066D+01
MO Center= -3.4D-01, -5.3D-07, -3.7D-09, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.884054 1 Cu px 84 -0.857409 1 Cu g 4
82 0.747266 1 Cu g 2 80 -0.526411 1 Cu g 0
103 -0.509875 2 N s 93 0.457687 1 Cu g 4
21 -0.451688 1 Cu px 91 -0.396675 1 Cu g 2
89 0.278947 1 Cu g 0 5 0.259693 1 Cu s
Vector 120 Occ=0.000000D+00 E= 3.534967D+01
MO Center= 1.4D+00, 3.3D-08, -3.4D-10, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -2.269885 2 N s 94 2.146356 2 N s
103 -0.709322 2 N s 107 0.477567 2 N s
99 0.445562 2 N s 7 -0.336270 1 Cu s
21 0.288767 1 Cu px 104 0.266386 2 N px
24 -0.199066 1 Cu px 108 -0.135926 2 N px
center of mass
--------------
x = -0.04096085 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 124.429555925206 0.000000000000
0.000000000000 0.000000000000 124.429555925206
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -18.000000 -18.000000 36.000000
1 1 0 0 -2.298356 -1.149178 -1.149178 -0.000000
1 0 1 0 0.000877 0.000438 0.000438 0.000000
1 0 0 1 -0.000037 -0.000018 -0.000018 0.000000
2 2 0 0 -16.919541 -39.087825 -39.087825 61.256110
2 1 1 0 -0.003154 -0.001577 -0.001577 0.000000
2 1 0 1 0.000001 0.000001 0.000001 0.000000
2 0 2 0 -12.805830 -6.402915 -6.402915 0.000000
2 0 1 1 0.000121 0.000061 0.000061 0.000000
2 0 0 2 -15.648461 -7.824231 -7.824231 0.000000
Task times cpu: 3440.2s wall: 3471.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-173008.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 18 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.40411937884133031
Task times cpu: 2.2s wall: 2.3s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-173008.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 19 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.38900080753256766
Task times cpu: 2.3s wall: 2.3s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 54
current total bytes 0 0
maximum total bytes 93824 96764088
maximum total K-bytes 94 96765
maximum total M-bytes 1 97
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 3445.0s wall: 3476.3s
# MYMACHINENAME: Eric Bylaska - arrow15.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.