Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /dtemp/bylaska/SNWC/tntjob_50074/dft-C7H6N2O5-50835-2016-5-4-9:33:14.nw
============================== echo of input deck ==============================
permanent_dir /dtemp/bylaska/SNWC/tntjob_50074
title "swnc: ecb theory=dft xc=b3lyp formula=C7H6N2O5 charge=0 mult=1 machinejob:cascade "
#vtag= homolumoresubmitjob:11790:homolumoresubmitjob
echo
start dft-b3lyp-C7H6N2O5-50074
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.283125 -1.343582 0.130386
C -0.864963 -0.060517 0.052032
C -0.096105 1.079119 -0.064687
C 1.280870 0.950072 -0.149195
C 1.890423 -0.295114 -0.090281
C 1.114122 -1.431148 0.057425
N 2.105353 2.154298 -0.299546
O 3.320527 2.003353 -0.357513
O 1.529536 3.233371 -0.357690
N -2.327092 0.116098 0.089266
O -2.750438 1.070200 0.729785
O -3.010292 -0.674842 -0.541160
O -1.092592 -2.390907 0.311113
C -0.531451 -3.700548 0.428574
H -0.562148 2.050659 -0.095272
H 2.965007 -0.362645 -0.153899
H 1.596968 -2.392597 0.119035
H -1.379405 -4.362230 0.567160
H 0.131705 -3.766001 1.291683
H 0.004227 -3.977275 -0.479710
end
basis "ao basis" cartesian print
* library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
task dft energy ignore
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 2.126000 1.576000 1.576000 2.126000 1.576000 1.576000 1.576000 2.096000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-C7H6N2O5-50074.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
51
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-C7H6N2O5-50074.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
52
gaussian
output lumo-restricted.cube
end
task dplot
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = g102
program = /dtemp/bylaska/bin/nwchem
date = Wed May 4 02:33:54 2016
compiled = Mon_Mar_28_11:49:51_2016
source = /home/bylaska/Cascade/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 28078
ga revision = 10636
input = /dtemp/bylaska/SNWC/tntjob_50074/dft-C7H6N2O5-50835-2016-5-4-9:33:14.nw
prefix = dft-b3lyp-C7H6N2O5-50074.
data base = /dtemp/bylaska/SNWC/tntjob_50074/dft-b3lyp-C7H6N2O5-50074.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /dtemp/bylaska/SNWC/tntjob_50074
0 scratch = .
NWChem Input Module
-------------------
swnc: ecb theory=dft xc=b3lyp formula=C7H6N2O5 charge=0 mult=1 machinejob:cascade
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28544593 -1.34556019 0.12804442
2 C 6.0000 -0.86728393 -0.06249519 0.04969042
3 C 6.0000 -0.09842593 1.07714081 -0.06702858
4 C 6.0000 1.27854907 0.94809381 -0.15153658
5 C 6.0000 1.88810207 -0.29709219 -0.09262258
6 C 6.0000 1.11180107 -1.43312619 0.05508342
7 N 7.0000 2.10303207 2.15231981 -0.30188758
8 O 8.0000 3.31820607 2.00137481 -0.35985458
9 O 8.0000 1.52721507 3.23139281 -0.36003158
10 N 7.0000 -2.32941293 0.11411981 0.08692442
11 O 8.0000 -2.75275893 1.06822181 0.72744342
12 O 8.0000 -3.01261293 -0.67682019 -0.54350158
13 O 8.0000 -1.09491293 -2.39288519 0.30877142
14 C 6.0000 -0.53377193 -3.70252619 0.42623242
15 H 1.0000 -0.56446893 2.04868081 -0.09761358
16 H 1.0000 2.96268607 -0.36462319 -0.15624058
17 H 1.0000 1.59464707 -2.39457519 0.11669342
18 H 1.0000 -1.38172593 -4.36420819 0.56481842
19 H 1.0000 0.12938407 -3.76797919 1.28934142
20 H 1.0000 0.00190607 -3.97925319 -0.48205158
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 886.2496268080
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.41100
2 Stretch 1 6 1.40189
3 Stretch 1 13 1.33596
4 Stretch 2 3 1.37969
5 Stretch 2 10 1.47323
6 Stretch 3 4 1.38559
7 Stretch 3 15 1.07797
8 Stretch 4 5 1.38763
9 Stretch 4 7 1.46715
10 Stretch 5 6 1.38385
11 Stretch 5 16 1.07858
12 Stretch 6 17 1.07765
13 Stretch 7 8 1.22588
14 Stretch 7 9 1.22448
15 Stretch 10 11 1.22466
16 Stretch 10 12 1.22057
17 Stretch 13 14 1.42963
18 Stretch 14 18 1.08446
19 Stretch 14 19 1.09042
20 Stretch 14 20 1.09019
21 Bend 1 2 3 121.73679
22 Bend 1 2 10 121.12190
23 Bend 1 6 5 120.89014
24 Bend 1 6 17 119.95538
25 Bend 1 13 14 119.43559
26 Bend 2 1 6 117.70386
27 Bend 2 1 13 118.06865
28 Bend 2 3 4 118.81838
29 Bend 2 3 15 120.39312
30 Bend 2 10 11 116.72418
31 Bend 2 10 12 117.69620
32 Bend 3 2 10 117.14121
33 Bend 3 4 5 121.16679
34 Bend 3 4 7 119.22717
35 Bend 4 3 15 120.78748
36 Bend 4 5 6 119.65420
37 Bend 4 5 16 119.42791
38 Bend 4 7 8 117.44080
39 Bend 4 7 9 117.64065
40 Bend 5 4 7 119.60578
41 Bend 5 6 17 119.15430
42 Bend 6 1 13 124.19239
43 Bend 6 5 16 120.91665
44 Bend 8 7 9 124.91855
45 Bend 11 10 12 125.55569
46 Bend 13 14 18 105.22033
47 Bend 13 14 19 111.02234
48 Bend 13 14 20 110.91250
49 Bend 18 14 19 109.74018
50 Bend 18 14 20 109.62097
51 Bend 19 14 20 110.20615
52 Torsion 1 2 3 4 2.07241
53 Torsion 1 2 3 15 -178.29232
54 Torsion 1 2 10 11 140.44130
55 Torsion 1 2 10 12 -41.23808
56 Torsion 1 6 5 4 0.87132
57 Torsion 1 6 5 16 -179.53687
58 Torsion 1 13 14 18 179.93543
59 Torsion 1 13 14 19 61.27914
60 Torsion 1 13 14 20 -61.60704
61 Torsion 2 1 6 5 -0.18397
62 Torsion 2 1 6 17 179.65827
63 Torsion 2 1 13 14 -178.42654
64 Torsion 2 3 4 5 -1.35315
65 Torsion 2 3 4 7 178.83144
66 Torsion 3 2 1 6 -1.31320
67 Torsion 3 2 1 13 176.62321
68 Torsion 3 2 10 11 -39.67278
69 Torsion 3 2 10 12 138.64783
70 Torsion 3 4 5 6 -0.09753
71 Torsion 3 4 5 16 -179.69546
72 Torsion 3 4 7 8 179.28098
73 Torsion 3 4 7 9 -0.71923
74 Torsion 4 3 2 10 -177.81276
75 Torsion 4 5 6 17 -178.97216
76 Torsion 5 4 3 15 179.01307
77 Torsion 5 4 7 8 -0.53735
78 Torsion 5 4 7 9 179.46243
79 Torsion 5 6 1 13 -177.98253
80 Torsion 6 1 2 10 178.56743
81 Torsion 6 1 13 14 -0.63540
82 Torsion 6 5 4 7 179.71719
83 Torsion 7 4 3 15 -0.80234
84 Torsion 7 4 5 16 0.11926
85 Torsion 10 2 1 13 -3.49616
86 Torsion 10 2 3 15 1.82251
87 Torsion 13 1 6 17 1.85971
88 Torsion 16 5 6 17 0.61965
XYZ format geometry
-------------------
20
geometry
C -0.28544593 -1.34556019 0.12804442
C -0.86728393 -0.06249519 0.04969042
C -0.09842593 1.07714081 -0.06702858
C 1.27854907 0.94809381 -0.15153658
C 1.88810207 -0.29709219 -0.09262258
C 1.11180107 -1.43312619 0.05508342
N 2.10303207 2.15231981 -0.30188758
O 3.31820607 2.00137481 -0.35985458
O 1.52721507 3.23139281 -0.36003158
N -2.32941293 0.11411981 0.08692442
O -2.75275893 1.06822181 0.72744342
O -3.01261293 -0.67682019 -0.54350158
O -1.09491293 -2.39288519 0.30877142
C -0.53377193 -3.70252619 0.42623242
H -0.56446893 2.04868081 -0.09761358
H 2.96268607 -0.36462319 -0.15624058
H 1.59464707 -2.39457519 0.11669342
H -1.38172593 -4.36420819 0.56481842
H 0.12938407 -3.76797919 1.28934142
H 0.00190607 -3.97925319 -0.48205158
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.66641 | 1.41100
3 C | 2 C | 2.60723 | 1.37969
4 C | 3 C | 2.61838 | 1.38559
5 C | 4 C | 2.62224 | 1.38763
6 C | 1 C | 2.64918 | 1.40189
6 C | 5 C | 2.61509 | 1.38385
7 N | 4 C | 2.77252 | 1.46715
8 O | 7 N | 2.31659 | 1.22588
9 O | 7 N | 2.31393 | 1.22448
10 N | 2 C | 2.78400 | 1.47323
11 O | 10 N | 2.31428 | 1.22466
12 O | 10 N | 2.30654 | 1.22057
13 O | 1 C | 2.52460 | 1.33596
14 C | 13 O | 2.70160 | 1.42963
15 H | 3 C | 2.03707 | 1.07797
16 H | 5 C | 2.03822 | 1.07858
17 H | 6 C | 2.03646 | 1.07765
18 H | 14 C | 2.04933 | 1.08446
19 H | 14 C | 2.06060 | 1.09042
20 H | 14 C | 2.06016 | 1.09019
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 117.70
2 C | 1 C | 13 O | 118.07
6 C | 1 C | 13 O | 124.19
1 C | 2 C | 3 C | 121.74
1 C | 2 C | 10 N | 121.12
3 C | 2 C | 10 N | 117.14
2 C | 3 C | 4 C | 118.82
2 C | 3 C | 15 H | 120.39
4 C | 3 C | 15 H | 120.79
3 C | 4 C | 5 C | 121.17
3 C | 4 C | 7 N | 119.23
5 C | 4 C | 7 N | 119.61
4 C | 5 C | 6 C | 119.65
4 C | 5 C | 16 H | 119.43
6 C | 5 C | 16 H | 120.92
1 C | 6 C | 5 C | 120.89
1 C | 6 C | 17 H | 119.96
5 C | 6 C | 17 H | 119.15
4 C | 7 N | 8 O | 117.44
4 C | 7 N | 9 O | 117.64
8 O | 7 N | 9 O | 124.92
2 C | 10 N | 11 O | 116.72
2 C | 10 N | 12 O | 117.70
11 O | 10 N | 12 O | 125.56
1 C | 13 O | 14 C | 119.44
13 O | 14 C | 18 H | 105.22
13 O | 14 C | 19 H | 111.02
13 O | 14 C | 20 H | 110.91
18 H | 14 C | 19 H | 109.74
18 H | 14 C | 20 H | 109.62
19 H | 14 C | 20 H | 110.21
------------------------------------------------------------------------------
number of included internuclear angles: 31
==============================================================================
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-311++G(2d,2p) on all atoms
NWChem DFT Module
-----------------
swnc: ecb theory=dft xc=b3lyp formula=C7H6N2O5 charge=0 mult=1 machinejob:cascade
Basis "ao basis" -> "ao basis" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
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
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 466
number of shells: 190
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
N 0.65 49 20.0 434
O 0.60 49 21.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 956
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.25353E-07
Largest S eigenvalue : 7.63376E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.25D-07 1.18D-06 1.36D-06 2.91D-06 5.03D-06 7.63D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -749.18759872
Non-variational initial energy
------------------------------
Total energy = -757.185180
1-e energy = -2784.573390
2-e energy = 1141.138583
HOMO = -0.267528
LUMO = -0.078392
Time after variat. SCF: 9.0
Time prior to 1st pass: 9.0
Grid integrated density: 101.998190762810
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248394
Stack Space remaining (MW): 62.26 62256204
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -755.2509929833 -1.64D+03 1.88D+01 6.88D+00 16.2
d= 0,ls=0.0,diis 2 -751.0591113858 4.19D+00 1.88D+01 2.88D+01 24.8
d= 0,ls=0.0,diis 3 -755.0553445227 -4.00D+00 1.28D-02 6.29D+00 31.9
d= 0,ls=0.0,diis 4 -755.9105468345 -8.55D-01 3.08D-03 9.11D-01 39.1
d= 0,ls=0.0,diis 5 -755.9783969371 -6.79D-02 1.20D-03 3.76D-01 46.3
d= 0,ls=0.0,diis 6 -756.0038826393 -2.55D-02 5.21D-04 1.19D-01 53.4
Resetting Diis
d= 0,ls=0.0,diis 7 -756.0133568316 -9.47D-03 2.15D-04 2.65D-02 60.6
d= 0,ls=0.0,diis 8 -756.0156957574 -2.34D-03 1.62D-04 2.25D-03 67.8
d= 0,ls=0.0,diis 9 -756.0147620878 9.34D-04 1.20D-04 1.14D-02 75.0
d= 0,ls=0.0,diis 10 -756.0158979765 -1.14D-03 2.74D-05 4.52D-04 82.2
d= 0,ls=0.0,diis 11 -756.0159395145 -4.15D-05 7.70D-06 3.99D-05 89.4
d= 0,ls=0.0,diis 12 -756.0159434157 -3.90D-06 1.49D-06 1.07D-06 96.6
d= 0,ls=0.0,diis 13 -756.0159435247 -1.09D-07 5.32D-07 1.01D-07 103.8
Total DFT energy = -756.015943524658
One electron energy = -2789.293720033558
Coulomb energy = 1243.940830590601
Exchange-Corr. energy = -96.912680889685
Nuclear repulsion energy = 886.249626807985
Numeric. integr. density = 101.999964848215
Total iterative time = 94.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-1.023131D+01
MO Center= 1.1D+00, -1.4D+00, 5.5D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564724 6 C s 147 0.452311 6 C s
Vector 15 Occ=2.000000D+00 E=-1.254902D+00
MO Center= -2.6D+00, 1.4D-01, 8.2D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.392777 10 N s 325 0.268841 12 O s
296 0.262872 11 O s 271 0.165910 10 N s
329 0.153123 12 O s 300 0.150829 11 O s
Vector 16 Occ=2.000000D+00 E=-1.251153D+00
MO Center= 2.2D+00, 2.4D+00, -3.3D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.392723 7 N s 238 0.265989 9 O s
209 0.264257 8 O s 242 0.155490 9 O s
184 0.153855 7 N s 213 0.154569 8 O s
Vector 17 Occ=2.000000D+00 E=-1.128480D+00
MO Center= -8.7D-01, -2.3D+00, 2.9D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.499534 13 O s 358 0.332339 13 O s
350 -0.168209 13 O s
Vector 18 Occ=2.000000D+00 E=-1.081541D+00
MO Center= -2.7D+00, 1.6D-01, 9.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.357087 11 O s 325 -0.356655 12 O s
300 0.241735 11 O s 329 -0.240165 12 O s
269 0.170536 10 N py
Vector 19 Occ=2.000000D+00 E=-1.078032D+00
MO Center= 2.3D+00, 2.4D+00, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.355077 8 O s 238 -0.353668 9 O s
213 0.262980 8 O s 242 -0.262009 9 O s
181 0.175135 7 N px
Vector 20 Occ=2.000000D+00 E=-9.325897D-01
MO Center= 3.7D-01, 6.2D-02, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.232373 4 C s 35 0.226730 2 C s
64 0.221706 3 C s 122 0.188724 5 C s
6 0.160826 1 C s 151 0.153900 6 C s
Vector 21 Occ=2.000000D+00 E=-8.575233D-01
MO Center= 8.0D-02, 2.1D-01, -2.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262177 2 C s 93 -0.242128 4 C s
122 -0.164391 5 C s
Vector 22 Occ=2.000000D+00 E=-8.285558D-01
MO Center= 5.6D-01, -3.6D-01, 2.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.298982 6 C s 6 0.186791 1 C s
64 -0.180977 3 C s 122 0.159863 5 C s
Vector 23 Occ=2.000000D+00 E=-7.761545D-01
MO Center= -1.5D-01, -1.9D+00, 2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 0.332414 14 C s 356 -0.170410 13 O py
Vector 24 Occ=2.000000D+00 E=-7.416282D-01
MO Center= -4.2D-01, 4.4D-01, -3.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.275747 3 C s 267 -0.228400 10 N s
325 0.158028 12 O s 122 -0.154457 5 C s
268 -0.154084 10 N px
Vector 25 Occ=2.000000D+00 E=-7.106565D-01
MO Center= 8.9D-01, -6.2D-01, 1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.245598 5 C s 6 -0.200102 1 C s
180 -0.200069 7 N s 383 -0.195258 14 C s
354 0.158239 13 O s
Vector 26 Occ=2.000000D+00 E=-6.586341D-01
MO Center= 2.1D-02, -7.3D-01, 8.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.213606 6 C s 64 0.156343 3 C s
Vector 27 Occ=2.000000D+00 E=-6.145340D-01
MO Center= -4.6D-02, 3.7D-01, -6.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.200663 7 N s 267 -0.200712 10 N s
329 0.176673 12 O s 213 -0.173334 8 O s
93 -0.171581 4 C s 325 0.168516 12 O s
209 -0.166210 8 O s
Vector 28 Occ=2.000000D+00 E=-5.951084D-01
MO Center= -2.7D-01, -2.1D-01, 3.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.152053 10 N s
Vector 29 Occ=2.000000D+00 E=-5.731635D-01
MO Center= 4.8D-01, -3.3D-01, 3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.172678 13 O py 213 -0.164392 8 O s
209 -0.152876 8 O s
Vector 30 Occ=2.000000D+00 E=-5.715632D-01
MO Center= -5.6D-01, 6.1D-02, 1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.159611 10 N pz
Vector 31 Occ=2.000000D+00 E=-5.572591D-01
MO Center= 2.1D+00, 2.1D+00, -3.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.327643 7 N pz 179 0.214610 7 N pz
187 0.206836 7 N pz 212 0.174079 8 O pz
241 0.172661 9 O pz
Vector 32 Occ=2.000000D+00 E=-5.555815D-01
MO Center= -4.1D-01, 2.1D-01, 8.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.190759 10 N px
Vector 33 Occ=2.000000D+00 E=-5.458888D-01
MO Center= -1.4D+00, 4.0D-01, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.243331 10 N pz 266 0.160053 10 N pz
300 -0.157050 11 O s 298 -0.154160 11 O py
Vector 34 Occ=2.000000D+00 E=-5.327791D-01
MO Center= -4.1D-01, 1.2D+00, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.191897 12 O s 213 0.184720 8 O s
269 0.184377 10 N py 300 -0.178420 11 O s
242 -0.167522 9 O s 210 0.156534 8 O px
325 0.153275 12 O s 181 -0.151133 7 N px
Vector 35 Occ=2.000000D+00 E=-5.205049D-01
MO Center= 5.1D-02, -3.2D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.149131 9 O s
Vector 36 Occ=2.000000D+00 E=-5.176358D-01
MO Center= -4.5D-01, -2.2D+00, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.205072 13 O pz 386 0.199586 14 C pz
361 0.172099 13 O pz
Vector 37 Occ=2.000000D+00 E=-4.980124D-01
MO Center= 3.3D-01, -2.7D-01, 2.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.198274 3 C py 408 0.162722 15 H s
Vector 38 Occ=2.000000D+00 E=-4.720084D-01
MO Center= 2.9D-01, -7.2D-01, 4.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.165049 2 C py 123 -0.162588 5 C px
Vector 39 Occ=2.000000D+00 E=-4.675287D-01
MO Center= 4.9D-01, -2.0D+00, 1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.205991 6 C py 384 0.159474 14 C px
Vector 40 Occ=2.000000D+00 E=-4.378687D-01
MO Center= 4.5D-02, -1.3D+00, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.171314 1 C pz 386 -0.155495 14 C pz
Vector 41 Occ=2.000000D+00 E=-4.300352D-01
MO Center= 4.3D-01, -5.9D-01, 5.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.138886 3 C py 94 0.129043 4 C px
Vector 42 Occ=2.000000D+00 E=-3.888934D-01
MO Center= -6.6D-01, -2.2D+00, 2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.280976 13 O px 359 0.249140 13 O px
351 0.194931 13 O px 358 -0.171370 13 O s
384 -0.158303 14 C px
Vector 43 Occ=2.000000D+00 E=-3.821393D-01
MO Center= 1.2D-01, -1.2D+00, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.246235 13 O pz 361 0.225275 13 O pz
96 -0.170528 4 C pz 353 0.168241 13 O pz
Vector 44 Occ=2.000000D+00 E=-3.388061D-01
MO Center= 3.6D-01, 1.3D+00, 6.7D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.212303 9 O pz 297 0.206725 11 O px
212 -0.192553 8 O pz 245 0.191585 9 O pz
301 0.191513 11 O px 216 -0.174132 8 O pz
Vector 45 Occ=2.000000D+00 E=-3.367913D-01
MO Center= 1.5D-01, 1.4D+00, -1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.195011 8 O py 215 0.181828 8 O py
240 0.159970 9 O py 328 0.158283 12 O pz
275 0.152289 10 N s
Vector 46 Occ=2.000000D+00 E=-3.351057D-01
MO Center= -1.4D+00, 7.3D-01, 2.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.206174 12 O pz 299 -0.204039 11 O pz
44 0.186417 2 C px 303 -0.184886 11 O pz
332 0.184210 12 O pz 298 0.160577 11 O py
327 -0.155425 12 O py
Vector 47 Occ=2.000000D+00 E=-3.332057D-01
MO Center= 4.4D-01, 1.6D+00, -3.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -0.209916 9 O pz 297 0.207650 11 O px
212 0.206317 8 O pz 301 0.193626 11 O px
245 -0.188801 9 O pz 216 0.185962 8 O pz
Vector 48 Occ=2.000000D+00 E=-3.267310D-01
MO Center= -1.3D+00, 1.4D-01, -2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.267497 12 O px 330 0.246838 12 O px
322 0.187530 12 O px 327 -0.159908 12 O py
Vector 49 Occ=2.000000D+00 E=-3.167251D-01
MO Center= 2.3D+00, 2.5D+00, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.321834 8 O py 239 -0.307379 9 O px
215 0.296885 8 O py 243 -0.275672 9 O px
207 0.223487 8 O py 235 -0.214943 9 O px
246 0.156937 9 O s 217 -0.152309 8 O s
Vector 50 Occ=2.000000D+00 E=-3.054275D-01
MO Center= -9.0D-01, 2.6D-02, 5.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.196003 11 O px 301 0.191741 11 O px
67 -0.168397 3 C pz 154 0.167861 6 C pz
326 -0.153710 12 O px 330 -0.154424 12 O px
Vector 51 Occ=2.000000D+00 E=-2.842404D-01
MO Center= 4.8D-02, -6.1D-01, 5.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.227813 13 O pz 361 0.219886 13 O pz
96 0.208788 4 C pz 100 0.184175 4 C pz
38 -0.168244 2 C pz 9 -0.155830 1 C pz
353 0.155816 13 O pz
Vector 52 Occ=0.000000D+00 E=-1.149349D-01
MO Center= 1.1D+00, 9.9D-01, -1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.275025 7 N pz 183 0.244024 7 N pz
245 -0.212197 9 O pz 13 0.210455 1 C pz
129 -0.205010 5 C pz 216 -0.201837 8 O pz
133 -0.193459 5 C pz 241 -0.192889 9 O pz
212 -0.180168 8 O pz 9 0.170241 1 C pz
Vector 53 Occ=0.000000D+00 E=-1.077396D-01
MO Center= -1.1D+00, 6.2D-01, -2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.252676 10 N pz 71 -0.217976 3 C pz
270 0.216660 10 N pz 332 -0.186550 12 O pz
303 -0.177258 11 O pz 67 -0.171314 3 C pz
273 -0.171197 10 N py 328 -0.167140 12 O pz
187 0.165928 7 N pz 299 -0.157157 11 O pz
Vector 54 Occ=0.000000D+00 E=-5.390473D-02
MO Center= -4.5D-02, -2.3D-01, 1.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.402753 6 C pz 46 -0.359741 2 C pz
75 0.332439 3 C pz 158 0.330948 6 C pz
133 -0.290425 5 C pz 275 -0.272599 10 N s
71 0.270461 3 C pz 42 -0.267198 2 C pz
129 -0.256512 5 C pz 154 0.214647 6 C pz
Vector 55 Occ=0.000000D+00 E=-2.886117D-02
MO Center= 1.1D+00, -3.7D+00, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 3.201613 14 C s 430 -1.550240 17 H s
161 -1.265198 6 C py 450 -1.045546 19 H s
387 0.997043 14 C s 460 -0.999402 20 H s
420 -0.888313 16 H s 440 -0.706289 18 H s
131 0.684655 5 C px 103 -0.641969 4 C py
Vector 56 Occ=0.000000D+00 E=-2.197187D-02
MO Center= 6.2D-01, 3.3D-01, -8.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.520128 4 C pz 17 0.484672 1 C pz
275 0.377179 10 N s 46 -0.362834 2 C pz
13 0.360763 1 C pz 100 0.348264 4 C pz
187 -0.283520 7 N pz 191 -0.266478 7 N pz
133 -0.256905 5 C pz 410 0.251014 15 H s
Vector 57 Occ=0.000000D+00 E=-3.417730D-03
MO Center= 1.0D+00, -2.7D+00, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.535981 14 C s 420 2.119866 16 H s
430 2.110340 17 H s 440 -1.561318 18 H s
131 -1.407040 5 C px 450 -0.954394 19 H s
130 -0.865002 5 C s 159 -0.857272 6 C s
103 0.807127 4 C py 161 0.792620 6 C py
Vector 58 Occ=0.000000D+00 E=-2.145658D-03
MO Center= 1.3D-03, -1.3D+00, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.020255 10 N s 188 2.594726 7 N s
44 2.541127 2 C px 74 1.737633 3 C py
103 -1.606518 4 C py 410 -1.528873 15 H s
420 -1.099038 16 H s 391 -1.056393 14 C s
131 0.998755 5 C px 45 -0.976917 2 C py
Vector 59 Occ=0.000000D+00 E= 1.148630D-02
MO Center= 7.2D-01, -3.6D+00, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.071437 19 H s 460 -3.086302 20 H s
394 -1.042878 14 C pz 133 0.563249 5 C pz
74 0.407581 3 C py 188 0.347022 7 N s
410 -0.310226 15 H s 103 -0.295759 4 C py
46 0.269094 2 C pz 162 -0.266257 6 C pz
Vector 60 Occ=0.000000D+00 E= 1.639183D-02
MO Center= -5.4D-01, -2.9D-01, -7.7D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 3.485587 15 H s 74 -2.626238 3 C py
440 2.281281 18 H s 430 -1.688435 17 H s
392 1.369019 14 C px 16 -1.151297 1 C py
275 1.069392 10 N s 103 1.037059 4 C py
188 -0.996091 7 N s 460 -0.986438 20 H s
Vector 61 Occ=0.000000D+00 E= 2.433715D-02
MO Center= 1.7D-01, -2.2D+00, 2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 3.842380 16 H s 440 3.414736 18 H s
131 -2.754238 5 C px 410 -2.552731 15 H s
74 2.131332 3 C py 16 1.965316 1 C py
393 1.815510 14 C py 391 1.686885 14 C s
430 -1.487887 17 H s 73 -1.411643 3 C px
Vector 62 Occ=0.000000D+00 E= 3.311247D-02
MO Center= 4.3D-01, -4.2D-01, 5.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.471962 7 N s 391 3.880813 14 C s
131 3.626423 5 C px 430 3.439764 17 H s
102 -3.132583 4 C px 420 -3.027283 16 H s
44 -2.967137 2 C px 73 2.488516 3 C px
103 -2.366533 4 C py 410 2.085445 15 H s
Vector 63 Occ=0.000000D+00 E= 5.310588D-02
MO Center= 5.2D-01, -6.2D-01, -8.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 4.771745 17 H s 161 3.296013 6 C py
460 -2.839847 20 H s 275 -2.688870 10 N s
44 -2.372797 2 C px 440 1.954350 18 H s
45 1.812240 2 C py 160 -1.793667 6 C px
188 -1.717468 7 N s 420 -1.641045 16 H s
Vector 64 Occ=0.000000D+00 E= 5.548872D-02
MO Center= 1.0D+00, -1.1D+00, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 5.829030 17 H s 161 3.824303 6 C py
450 -3.282885 19 H s 420 -3.027882 16 H s
188 -2.899040 7 N s 440 2.820520 18 H s
460 -2.183088 20 H s 275 -2.010207 10 N s
391 1.912518 14 C s 44 -1.900897 2 C px
Vector 65 Occ=0.000000D+00 E= 5.914966D-02
MO Center= 3.3D-01, -5.1D-01, 1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.787901 2 C px 420 -3.915768 16 H s
275 3.702397 10 N s 102 3.107812 4 C px
391 2.871723 14 C s 103 2.540552 4 C py
188 -2.534020 7 N s 430 2.389711 17 H s
460 -1.927428 20 H s 131 1.891998 5 C px
Vector 66 Occ=0.000000D+00 E= 6.284817D-02
MO Center= -5.6D-01, -2.3D+00, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -2.479551 19 H s 394 2.358737 14 C pz
460 1.797549 20 H s 449 -0.967172 19 H s
46 0.921101 2 C pz 162 -0.831614 6 C pz
459 0.783397 20 H s 275 0.729750 10 N s
420 -0.581201 16 H s 391 0.530589 14 C s
Vector 67 Occ=0.000000D+00 E= 7.518307D-02
MO Center= -1.2D-01, -1.1D-01, 5.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 8.388240 14 C s 16 6.377375 1 C py
410 -4.894510 15 H s 430 -3.774373 17 H s
74 3.644534 3 C py 44 -2.447058 2 C px
161 -2.385409 6 C py 43 2.362486 2 C s
159 2.275107 6 C s 393 2.196867 14 C py
Vector 68 Occ=0.000000D+00 E= 8.123878D-02
MO Center= 1.3D+00, -1.4D+00, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 5.826220 17 H s 161 5.353223 6 C py
103 3.690168 4 C py 44 -2.929503 2 C px
159 -2.592100 6 C s 131 -1.868028 5 C px
130 -1.732552 5 C s 440 1.669292 18 H s
14 -1.650711 1 C s 420 1.578090 16 H s
Vector 69 Occ=0.000000D+00 E= 8.899072D-02
MO Center= 1.6D-01, -1.3D+00, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 3.624370 14 C s 161 -3.012490 6 C py
450 -3.007776 19 H s 430 -2.653397 17 H s
188 1.980395 7 N s 162 1.906082 6 C pz
75 -1.750240 3 C pz 103 -1.608043 4 C py
133 -1.430424 5 C pz 46 1.306882 2 C pz
Vector 70 Occ=0.000000D+00 E= 9.297945D-02
MO Center= 4.1D-01, -1.8D+00, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.059315 14 C s 161 -3.440414 6 C py
188 3.061115 7 N s 430 -2.342641 17 H s
450 -2.253566 19 H s 460 -2.121682 20 H s
103 -1.791640 4 C py 362 -1.428962 13 O s
392 1.227678 14 C px 133 1.201577 5 C pz
Vector 71 Occ=0.000000D+00 E= 9.346462D-02
MO Center= 2.5D-01, -1.1D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 -4.036536 20 H s 391 4.015596 14 C s
394 -2.305628 14 C pz 161 -2.209602 6 C py
430 -1.907900 17 H s 188 1.693066 7 N s
450 1.310316 19 H s 103 -1.247891 4 C py
75 1.193862 3 C pz 459 -1.188340 20 H s
Vector 72 Occ=0.000000D+00 E= 1.049389D-01
MO Center= 5.5D-01, -3.0D-01, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 8.479299 14 C s 188 -5.903116 7 N s
131 -4.469965 5 C px 420 4.437438 16 H s
102 3.285496 4 C px 410 2.622805 15 H s
217 2.355915 8 O s 72 -2.134732 3 C s
246 2.083411 9 O s 74 -2.065913 3 C py
Vector 73 Occ=0.000000D+00 E= 1.078354D-01
MO Center= -3.2D-02, -1.4D+00, 2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 9.610511 14 C s 275 -4.144226 10 N s
430 3.343865 17 H s 44 -3.256582 2 C px
304 3.198047 11 O s 16 2.624147 1 C py
161 2.416369 6 C py 74 2.335179 3 C py
440 -2.305936 18 H s 420 2.232624 16 H s
Vector 74 Occ=0.000000D+00 E= 1.116893D-01
MO Center= 1.2D+00, -3.3D-02, 3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.222996 5 C px 420 -4.629596 16 H s
73 3.743410 3 C px 74 -3.396059 3 C py
410 3.253621 15 H s 391 2.417040 14 C s
104 2.253094 4 C pz 132 -2.144311 5 C py
430 -1.633527 17 H s 102 -1.602890 4 C px
Vector 75 Occ=0.000000D+00 E= 1.141693D-01
MO Center= 5.7D-01, 1.8D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -4.719383 15 H s 430 4.671222 17 H s
74 4.318358 3 C py 131 -3.685971 5 C px
104 3.226674 4 C pz 420 3.115321 16 H s
73 -2.694565 3 C px 161 2.664943 6 C py
275 -2.300606 10 N s 304 2.042675 11 O s
Vector 76 Occ=0.000000D+00 E= 1.192904D-01
MO Center= 4.1D-01, -4.7D-01, 1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.703818 1 C py 430 -5.869244 17 H s
393 5.402419 14 C py 391 4.954693 14 C s
74 4.205020 3 C py 188 -3.645801 7 N s
440 3.321214 18 H s 246 3.272290 9 O s
160 2.980901 6 C px 410 -2.766303 15 H s
Vector 77 Occ=0.000000D+00 E= 1.233561D-01
MO Center= -6.7D-01, -2.8D+00, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 8.129230 18 H s 392 5.822193 14 C px
430 -5.659126 17 H s 131 -5.597131 5 C px
420 5.107651 16 H s 393 4.167009 14 C py
160 3.811992 6 C px 15 -2.900134 1 C px
188 2.659278 7 N s 45 -2.364523 2 C py
Vector 78 Occ=0.000000D+00 E= 1.267369D-01
MO Center= -7.3D-01, -4.6D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -6.161257 12 O s 275 5.933302 10 N s
44 4.589935 2 C px 277 -3.551730 10 N py
73 -3.326052 3 C px 391 2.887294 14 C s
304 2.635838 11 O s 104 2.605037 4 C pz
278 -2.601776 10 N pz 102 2.486383 4 C px
Vector 79 Occ=0.000000D+00 E= 1.293218D-01
MO Center= -3.4D-02, -9.5D-02, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.458032 10 N s 74 6.729010 3 C py
44 5.309449 2 C px 410 -5.047266 15 H s
391 4.107782 14 C s 304 -3.986051 11 O s
45 -3.006290 2 C py 420 -2.671443 16 H s
103 -2.634175 4 C py 16 2.538766 1 C py
Vector 80 Occ=0.000000D+00 E= 1.354591D-01
MO Center= 2.6D-01, -2.3D+00, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 5.800156 19 H s 460 -4.847813 20 H s
46 4.438078 2 C pz 304 3.901867 11 O s
278 -2.969578 10 N pz 394 -2.980740 14 C pz
275 -2.832044 10 N s 277 -2.730151 10 N py
75 -2.504919 3 C pz 333 -2.358308 12 O s
Vector 81 Occ=0.000000D+00 E= 1.377976D-01
MO Center= 2.8D-01, -2.2D-01, -4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.368897 2 C px 103 4.344545 4 C py
73 -4.182302 3 C px 275 3.339617 10 N s
304 -3.301101 11 O s 217 -3.196051 8 O s
102 3.013299 4 C px 410 -2.816979 15 H s
460 -2.655708 20 H s 132 -2.406484 5 C py
Vector 82 Occ=0.000000D+00 E= 1.459098D-01
MO Center= 7.5D-01, -6.1D-01, -3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.782932 7 N s 103 -8.456898 4 C py
16 7.383819 1 C py 74 5.324750 3 C py
131 5.301748 5 C px 420 -4.436071 16 H s
44 -4.394017 2 C px 102 -4.346968 4 C px
217 -4.060262 8 O s 275 -4.069151 10 N s
Vector 83 Occ=0.000000D+00 E= 1.473040D-01
MO Center= 5.9D-01, -7.3D-01, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 7.449536 17 H s 188 6.322354 7 N s
131 5.829901 5 C px 420 -5.792504 16 H s
391 5.218235 14 C s 161 4.189443 6 C py
160 -4.144995 6 C px 15 4.074319 1 C px
217 -4.016952 8 O s 44 -2.912135 2 C px
Vector 84 Occ=0.000000D+00 E= 1.499839D-01
MO Center= -3.7D-01, -5.3D-01, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.426756 2 C px 391 -7.740125 14 C s
15 -7.445856 1 C px 16 -7.342970 1 C py
275 5.170427 10 N s 160 5.004791 6 C px
430 -4.482306 17 H s 410 4.286089 15 H s
161 -4.182712 6 C py 102 3.856689 4 C px
Vector 85 Occ=0.000000D+00 E= 1.522825D-01
MO Center= 7.8D-01, -2.3D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 11.576432 17 H s 161 10.824264 6 C py
188 -9.032016 7 N s 74 -7.218421 3 C py
103 6.452204 4 C py 391 6.230119 14 C s
275 -5.678802 10 N s 410 5.676715 15 H s
420 -5.205771 16 H s 45 4.846330 2 C py
Vector 86 Occ=0.000000D+00 E= 1.598645D-01
MO Center= 9.8D-01, -8.6D-01, 8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.609775 7 N s 131 8.399859 5 C px
430 8.367623 17 H s 102 -7.481379 4 C px
160 -6.121971 6 C px 275 6.070513 10 N s
16 -5.361517 1 C py 420 -5.321478 16 H s
103 -5.149814 4 C py 217 -4.571934 8 O s
Vector 87 Occ=0.000000D+00 E= 1.658347D-01
MO Center= -4.4D-02, -5.8D-01, 9.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 9.008714 2 C pz 17 -7.047451 1 C pz
333 -5.303604 12 O s 75 -4.809249 3 C pz
217 -4.386725 8 O s 277 -4.224363 10 N py
278 -4.095528 10 N pz 189 3.699613 7 N px
304 3.714141 11 O s 246 3.187709 9 O s
Vector 88 Occ=0.000000D+00 E= 1.732902D-01
MO Center= 7.8D-01, 5.9D-01, -6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 8.096492 3 C px 217 -7.688692 8 O s
102 -7.601070 4 C px 189 7.057805 7 N px
44 -6.142932 2 C px 188 5.779735 7 N s
246 5.367637 9 O s 16 4.732526 1 C py
190 -4.727750 7 N py 46 -4.371145 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.788963D-01
MO Center= -3.9D-01, 2.6D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 17.435200 10 N s 44 13.986410 2 C px
188 9.978471 7 N s 304 -5.567359 11 O s
43 -4.594324 2 C s 246 -4.558795 9 O s
73 -4.522546 3 C px 130 -4.507189 5 C s
160 4.478446 6 C px 159 -4.290418 6 C s
Vector 90 Occ=0.000000D+00 E= 1.846369D-01
MO Center= -4.8D-02, 1.8D-01, 2.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.226970 7 N s 103 -7.449547 4 C py
246 -6.152806 9 O s 44 -4.690148 2 C px
275 -4.201497 10 N s 391 3.918502 14 C s
102 -3.633091 4 C px 190 3.610455 7 N py
304 3.595748 11 O s 14 -3.392814 1 C s
Vector 91 Occ=0.000000D+00 E= 1.865187D-01
MO Center= 5.6D-01, -6.3D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.920699 2 C px 188 -8.367599 7 N s
275 8.158783 10 N s 17 6.942769 1 C pz
162 -6.412422 6 C pz 102 5.843803 4 C px
46 -5.520470 2 C pz 104 -5.465742 4 C pz
103 5.309440 4 C py 133 5.259433 5 C pz
Vector 92 Occ=0.000000D+00 E= 1.966306D-01
MO Center= 1.7D-01, 5.9D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.511263 10 N s 188 -13.073589 7 N s
44 9.900738 2 C px 103 8.115108 4 C py
333 -5.923625 12 O s 102 5.838055 4 C px
161 4.312137 6 C py 277 -3.493126 10 N py
74 -3.444108 3 C py 73 -2.608495 3 C px
Vector 93 Occ=0.000000D+00 E= 2.010057D-01
MO Center= -3.5D-01, -5.7D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.232907 10 N s 161 -4.138314 6 C py
392 -4.004214 14 C px 44 3.846611 2 C px
132 3.770336 5 C py 333 -3.421349 12 O s
102 3.331380 4 C px 73 -3.203321 3 C px
440 -3.082962 18 H s 189 -2.879924 7 N px
Vector 94 Occ=0.000000D+00 E= 2.065075D-01
MO Center= 2.8D-01, -5.7D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.138471 10 N s 188 7.651844 7 N s
103 -5.223463 4 C py 131 -4.986122 5 C px
16 -4.583688 1 C py 15 -4.119656 1 C px
420 3.834600 16 H s 102 -3.520203 4 C px
217 -3.443088 8 O s 39 3.196400 2 C s
Vector 95 Occ=0.000000D+00 E= 2.092100D-01
MO Center= 9.1D-02, 3.3D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.845141 10 N s 44 8.092942 2 C px
391 -7.020784 14 C s 73 -5.219091 3 C px
16 -4.052928 1 C py 46 3.510921 2 C pz
161 -3.504389 6 C py 333 -3.447130 12 O s
189 -2.970953 7 N px 102 2.928221 4 C px
Vector 96 Occ=0.000000D+00 E= 2.141505D-01
MO Center= 4.4D-02, -1.1D-02, 1.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.855124 1 C py 188 -13.158765 7 N s
391 12.853493 14 C s 103 6.943037 4 C py
102 6.864735 4 C px 275 -5.437180 10 N s
393 4.294925 14 C py 217 4.073639 8 O s
362 3.576462 13 O s 43 3.484525 2 C s
Vector 97 Occ=0.000000D+00 E= 2.201714D-01
MO Center= -2.6D-01, 6.5D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.346289 7 N s 102 -5.085395 4 C px
103 -4.947959 4 C py 46 3.722185 2 C pz
275 -3.575092 10 N s 44 -3.555647 2 C px
410 3.202255 15 H s 16 -3.120458 1 C py
217 -3.053655 8 O s 104 -2.624350 4 C pz
Vector 98 Occ=0.000000D+00 E= 2.292018D-01
MO Center= 3.4D-01, -6.4D-02, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.952548 2 C px 275 6.769175 10 N s
161 -4.939673 6 C py 430 -4.788189 17 H s
391 -4.079729 14 C s 410 4.065198 15 H s
160 3.943748 6 C px 16 3.868554 1 C py
74 -3.662219 3 C py 387 -3.476731 14 C s
Vector 99 Occ=0.000000D+00 E= 2.372618D-01
MO Center= -1.5D-02, -9.4D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 16.242966 14 C s 188 -7.212298 7 N s
387 5.751277 14 C s 16 5.107517 1 C py
304 -4.223145 11 O s 393 4.056751 14 C py
74 3.846242 3 C py 275 3.842843 10 N s
277 3.810276 10 N py 103 3.555708 4 C py
Vector 100 Occ=0.000000D+00 E= 2.419185D-01
MO Center= 2.2D-01, -6.5D-01, 7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 17.761997 14 C s 16 15.105087 1 C py
393 6.628859 14 C py 14 -5.993331 1 C s
44 -5.960830 2 C px 15 5.702942 1 C px
45 -5.463155 2 C py 420 5.479714 16 H s
74 5.202086 3 C py 131 -5.083211 5 C px
Vector 101 Occ=0.000000D+00 E= 2.517250D-01
MO Center= 1.1D+00, 1.9D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 14.448979 6 C py 275 8.484808 10 N s
132 -8.211416 5 C py 246 8.248020 9 O s
430 7.988929 17 H s 189 7.547860 7 N px
217 -6.735201 8 O s 103 6.698910 4 C py
190 -6.729451 7 N py 73 5.515651 3 C px
Vector 102 Occ=0.000000D+00 E= 2.576569D-01
MO Center= 1.2D-01, 6.3D-01, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.260200 6 C py 391 7.409407 14 C s
277 -6.233637 10 N py 73 -5.691037 3 C px
132 -5.291569 5 C py 103 4.352125 4 C py
333 -4.338515 12 O s 304 4.208389 11 O s
430 3.792758 17 H s 393 3.442138 14 C py
Vector 103 Occ=0.000000D+00 E= 2.613678D-01
MO Center= 4.5D-01, 6.9D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 11.842037 14 C s 16 11.258293 1 C py
74 5.983471 3 C py 15 5.644998 1 C px
277 -3.783012 10 N py 131 3.595487 5 C px
333 -3.600539 12 O s 410 -3.576144 15 H s
304 3.262781 11 O s 393 3.163847 14 C py
Vector 104 Occ=0.000000D+00 E= 2.650784D-01
MO Center= 1.2D-01, -3.0D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.564861 5 C px 102 -5.825751 4 C px
103 -5.333752 4 C py 74 5.174767 3 C py
420 -4.922517 16 H s 73 4.412144 3 C px
10 -3.981066 1 C s 132 3.811516 5 C py
387 3.804428 14 C s 277 3.669761 10 N py
Vector 105 Occ=0.000000D+00 E= 2.722297D-01
MO Center= -2.9D-01, -7.2D-01, 7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.901864 1 C py 44 -8.532453 2 C px
15 8.280856 1 C px 391 7.689542 14 C s
161 -6.650087 6 C py 392 -4.922849 14 C px
440 -4.693544 18 H s 73 4.211793 3 C px
132 4.089965 5 C py 17 -4.053020 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.803586D-01
MO Center= 1.9D-02, 3.2D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 7.126722 3 C px 102 -6.233735 4 C px
44 -5.170620 2 C px 189 4.560540 7 N px
103 -4.390531 4 C py 74 4.329073 3 C py
45 -4.002105 2 C py 161 -3.817145 6 C py
217 -3.154311 8 O s 15 2.978128 1 C px
Vector 107 Occ=0.000000D+00 E= 2.843513D-01
MO Center= 5.2D-02, -8.2D-01, 5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 12.596600 14 C s 74 -9.791773 3 C py
410 6.103505 15 H s 387 5.307434 14 C s
45 5.019787 2 C py 277 -4.644031 10 N py
161 -4.264944 6 C py 430 -3.773634 17 H s
304 3.590672 11 O s 333 -3.488743 12 O s
Vector 108 Occ=0.000000D+00 E= 2.922466D-01
MO Center= -3.4D-01, 3.3D-01, -6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.351623 1 C py 161 -7.589429 6 C py
275 -5.869374 10 N s 132 5.548087 5 C py
45 -5.428698 2 C py 189 -5.204347 7 N px
74 4.951887 3 C py 103 -4.605187 4 C py
190 4.083099 7 N py 430 -4.033013 17 H s
Vector 109 Occ=0.000000D+00 E= 2.955777D-01
MO Center= 2.1D-01, 8.0D-03, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.483491 7 N px 131 8.907667 5 C px
73 8.674617 3 C px 246 6.941435 9 O s
277 6.940569 10 N py 102 -6.246079 4 C px
217 -6.101601 8 O s 132 -6.058065 5 C py
190 -6.026241 7 N py 103 5.697768 4 C py
Vector 110 Occ=0.000000D+00 E= 3.005845D-01
MO Center= 1.3D+00, -2.5D-01, 6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 15.493648 6 C py 430 13.385452 17 H s
160 -9.615862 6 C px 391 8.955883 14 C s
131 8.555506 5 C px 15 7.369304 1 C px
420 -6.496140 16 H s 44 -6.275982 2 C px
429 5.231424 17 H s 45 4.953738 2 C py
Vector 111 Occ=0.000000D+00 E= 3.063775D-01
MO Center= -1.6D+00, -1.2D-01, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.147010 10 N s 131 4.742275 5 C px
277 4.184994 10 N py 410 3.744307 15 H s
73 3.548942 3 C px 16 -3.394059 1 C py
304 -3.372140 11 O s 276 3.131234 10 N px
188 3.054010 7 N s 46 -2.997082 2 C pz
Vector 112 Occ=0.000000D+00 E= 3.136450D-01
MO Center= 4.5D-01, 9.2D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.670028 7 N pz 16 5.221164 1 C py
104 -5.232461 4 C pz 45 -4.237082 2 C py
275 -3.449681 10 N s 161 -3.312274 6 C py
73 3.195777 3 C px 304 2.957699 11 O s
102 -2.865301 4 C px 276 -2.771152 10 N px
Vector 113 Occ=0.000000D+00 E= 3.154287D-01
MO Center= -8.5D-01, 4.6D-01, -7.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.679056 3 C px 131 10.754914 5 C px
44 -10.246106 2 C px 102 -8.614013 4 C px
420 -6.103673 16 H s 276 5.333297 10 N px
46 5.239466 2 C pz 15 4.991513 1 C px
160 -4.643709 6 C px 39 -4.091237 2 C s
Vector 114 Occ=0.000000D+00 E= 3.207085D-01
MO Center= -2.9D-01, 3.6D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.077295 1 C py 44 -12.127938 2 C px
391 7.483708 14 C s 74 7.426915 3 C py
275 -6.850776 10 N s 362 6.513587 13 O s
45 -5.696742 2 C py 15 5.601254 1 C px
190 -4.794869 7 N py 387 -4.740058 14 C s
Vector 115 Occ=0.000000D+00 E= 3.262541D-01
MO Center= -2.6D-01, 4.3D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 6.436453 4 C py 104 6.258875 4 C pz
132 -5.157691 5 C py 75 -4.391165 3 C pz
190 -4.410428 7 N py 362 4.412385 13 O s
276 -4.006976 10 N px 191 -3.923291 7 N pz
16 3.841657 1 C py 126 3.497259 5 C s
Vector 116 Occ=0.000000D+00 E= 3.343785D-01
MO Center= -2.5D-01, -1.5D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.981099 2 C px 73 -9.827080 3 C px
362 -8.545523 13 O s 188 6.193785 7 N s
102 6.117066 4 C px 189 -5.119455 7 N px
430 4.969651 17 H s 14 4.873947 1 C s
391 -4.524315 14 C s 16 -4.349157 1 C py
Vector 117 Occ=0.000000D+00 E= 3.388696D-01
MO Center= -9.7D-01, -6.4D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.349014 2 C px 46 4.911578 2 C pz
276 -4.906152 10 N px 275 -4.439254 10 N s
189 -4.366168 7 N px 161 -4.105035 6 C py
278 -3.952340 10 N pz 17 -3.603254 1 C pz
45 -3.579184 2 C py 73 -3.534372 3 C px
Vector 118 Occ=0.000000D+00 E= 3.429695D-01
MO Center= 5.4D-01, 5.8D-01, -2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -7.788888 2 C px 160 -7.524885 6 C px
391 7.207457 14 C s 15 7.157253 1 C px
275 -5.958760 10 N s 430 5.554527 17 H s
190 -5.175256 7 N py 39 4.400956 2 C s
387 4.283433 14 C s 155 -4.097475 6 C s
Vector 119 Occ=0.000000D+00 E= 3.504346D-01
MO Center= -8.1D-01, -4.5D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.886615 2 C py 74 -8.875912 3 C py
161 8.865902 6 C py 103 7.711278 4 C py
275 -7.526518 10 N s 15 6.478360 1 C px
132 -5.261021 5 C py 131 4.921836 5 C px
430 4.875446 17 H s 277 -4.588425 10 N py
Vector 120 Occ=0.000000D+00 E= 3.561184D-01
MO Center= -1.0D+00, -3.2D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 11.068374 3 C px 277 10.465967 10 N py
44 -8.770195 2 C px 304 -8.176420 11 O s
45 -6.447179 2 C py 102 -6.443317 4 C px
103 -6.417242 4 C py 333 5.703711 12 O s
276 5.133948 10 N px 46 -5.003805 2 C pz
Vector 121 Occ=0.000000D+00 E= 3.581943D-01
MO Center= 5.0D-01, 4.0D-01, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.355660 1 C py 44 -10.626076 2 C px
131 10.189616 5 C px 15 9.763711 1 C px
74 9.785408 3 C py 102 -9.273253 4 C px
189 7.857210 7 N px 73 7.744494 3 C px
160 -7.208833 6 C px 217 -7.220217 8 O s
Vector 122 Occ=0.000000D+00 E= 3.670520D-01
MO Center= -1.1D+00, 1.2D-03, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.500220 10 N s 16 -8.436125 1 C py
333 -7.712569 12 O s 161 7.385724 6 C py
45 6.159447 2 C py 188 6.065665 7 N s
73 -5.766246 3 C px 44 5.573897 2 C px
277 -5.495106 10 N py 132 -4.809108 5 C py
Vector 123 Occ=0.000000D+00 E= 3.729483D-01
MO Center= 1.0D+00, 4.8D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 9.481246 3 C py 189 9.187564 7 N px
246 9.087050 9 O s 73 7.632977 3 C px
102 -6.980442 4 C px 44 -6.617408 2 C px
190 -5.770082 7 N py 391 5.477117 14 C s
188 -5.446609 7 N s 161 4.932598 6 C py
Vector 124 Occ=0.000000D+00 E= 3.858657D-01
MO Center= -5.4D-01, -3.4D-02, -6.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.156858 10 N s 131 6.099830 5 C px
10 6.000088 1 C s 304 -5.005025 11 O s
73 4.338553 3 C px 160 -4.229342 6 C px
97 -3.959457 4 C s 362 -3.910801 13 O s
276 -3.565298 10 N px 420 -3.106029 16 H s
Vector 125 Occ=0.000000D+00 E= 3.889745D-01
MO Center= -1.0D+00, -1.2D-01, -3.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.305733 10 N s 44 12.308143 2 C px
391 -11.384711 14 C s 16 -10.500215 1 C py
304 -8.798381 11 O s 188 8.520327 7 N s
15 -7.836585 1 C px 362 -6.565696 13 O s
217 -6.519200 8 O s 333 -6.512072 12 O s
Vector 126 Occ=0.000000D+00 E= 4.089611D-01
MO Center= 8.1D-01, 1.3D+00, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.990706 7 N s 103 -10.633427 4 C py
190 9.546147 7 N py 16 -8.830068 1 C py
102 -7.599738 4 C px 74 -5.862491 3 C py
246 -5.395237 9 O s 189 4.916692 7 N px
15 -4.877612 1 C px 45 4.685945 2 C py
Vector 127 Occ=0.000000D+00 E= 4.134313D-01
MO Center= 2.2D-01, 7.1D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 26.599146 10 N s 188 -22.069087 7 N s
44 15.900948 2 C px 217 11.622253 8 O s
333 -10.625567 12 O s 304 -10.465111 11 O s
246 8.396569 9 O s 276 -8.369593 10 N px
102 8.037920 4 C px 103 7.465413 4 C py
Vector 128 Occ=0.000000D+00 E= 4.241351D-01
MO Center= -6.5D-01, -3.3D+00, 4.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 3.749753 12 O s 44 3.373595 2 C px
17 -3.295425 1 C pz 16 -3.157164 1 C py
74 -3.059490 3 C py 15 -2.766825 1 C px
46 2.707622 2 C pz 104 2.478958 4 C pz
10 2.412464 1 C s 277 2.221734 10 N py
Vector 129 Occ=0.000000D+00 E= 4.252597D-01
MO Center= 8.8D-01, -6.1D-01, -5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.392968 1 C py 188 13.839176 7 N s
155 -9.528066 6 C s 391 9.339557 14 C s
246 -8.880003 9 O s 44 -7.436407 2 C px
362 6.934989 13 O s 15 6.512802 1 C px
430 -6.291803 17 H s 74 6.095634 3 C py
Vector 130 Occ=0.000000D+00 E= 4.348753D-01
MO Center= -2.7D-02, 1.5D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 21.563202 10 N s 44 13.258432 2 C px
68 -10.261914 3 C s 188 9.470042 7 N s
333 -7.113348 12 O s 304 -5.993130 11 O s
217 -5.400951 8 O s 39 -5.248590 2 C s
73 -4.973289 3 C px 130 -4.099093 5 C s
Vector 131 Occ=0.000000D+00 E= 4.390118D-01
MO Center= -1.1D-02, -2.6D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.415623 12 O s 277 7.790132 10 N py
391 -7.584989 14 C s 275 -7.241604 10 N s
161 -6.805631 6 C py 304 -6.464925 11 O s
15 -6.126843 1 C px 126 6.030563 5 C s
10 5.407899 1 C s 430 -5.370403 17 H s
Vector 132 Occ=0.000000D+00 E= 4.582199D-01
MO Center= 8.7D-01, -6.2D-01, -7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.265206 7 N s 103 -11.190390 4 C py
126 -9.619108 5 C s 217 -9.153223 8 O s
246 -7.941049 9 O s 275 -7.215374 10 N s
102 -7.046238 4 C px 333 6.123670 12 O s
155 6.014177 6 C s 44 -5.869301 2 C px
Vector 133 Occ=0.000000D+00 E= 4.621053D-01
MO Center= -3.9D-01, -8.0D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.485730 11 O s 333 -10.433520 12 O s
278 -7.189870 10 N pz 277 -6.453448 10 N py
275 -6.177715 10 N s 68 4.221019 3 C s
189 -3.111246 7 N px 217 2.968000 8 O s
276 -2.636387 10 N px 306 -2.609529 11 O py
Vector 134 Occ=0.000000D+00 E= 4.718630D-01
MO Center= -6.8D-01, 2.7D-02, -8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.927420 7 N s 333 -12.792463 12 O s
304 12.582211 11 O s 277 -10.007908 10 N py
16 -9.262697 1 C py 68 -7.051773 3 C s
278 -6.943571 10 N pz 103 -6.488585 4 C py
391 -6.477710 14 C s 39 5.131663 2 C s
Vector 135 Occ=0.000000D+00 E= 4.829103D-01
MO Center= 1.7D-01, 1.2D-01, -5.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.323347 7 N s 68 8.845549 3 C s
246 7.775662 9 O s 39 -6.686153 2 C s
16 5.463866 1 C py 304 5.179091 11 O s
103 4.712366 4 C py 190 -4.594558 7 N py
97 -4.408390 4 C s 409 4.149457 15 H s
Vector 136 Occ=0.000000D+00 E= 4.935251D-01
MO Center= 1.0D+00, -2.0D-01, -9.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.064218 7 N s 44 7.509017 2 C px
102 7.454735 4 C px 73 -7.062790 3 C px
126 6.343313 5 C s 103 5.185837 4 C py
304 -4.330402 11 O s 128 3.589166 5 C py
189 -3.551808 7 N px 275 3.373911 10 N s
Vector 137 Occ=0.000000D+00 E= 4.949725D-01
MO Center= 6.8D-01, -2.3D-02, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -10.375656 11 O s 333 10.256734 12 O s
246 -9.787879 9 O s 217 9.478961 8 O s
189 -7.156705 7 N px 277 6.963568 10 N py
278 6.112347 10 N pz 190 5.085592 7 N py
68 -3.533453 3 C s 155 3.206564 6 C s
Vector 138 Occ=0.000000D+00 E= 5.012166D-01
MO Center= 1.7D+00, 1.2D+00, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.467291 8 O s 246 22.607403 9 O s
189 21.635290 7 N px 73 12.895974 3 C px
190 -11.794736 7 N py 102 -9.848131 4 C px
44 -9.352653 2 C px 132 -6.215236 5 C py
218 4.132682 8 O px 248 -4.052342 9 O py
center of mass
--------------
x = -0.02587426 y = 0.12130860 z = -0.01168783
moments of inertia (a.u.)
------------------
2621.764782290986 -1029.723154641040 210.770837811952
-1029.723154641040 2737.823380868650 223.681251785510
210.770837811952 223.681251785510 5178.269748875848
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 0.776845 0.388422 0.388422 -0.000000
1 0 1 0 -2.555209 -1.277605 -1.277605 -0.000000
1 0 0 1 0.214429 0.107215 0.107215 -0.000000
2 2 0 0 -73.430739 -710.669878 -710.669878 1347.909017
2 1 1 0 -7.026973 -260.376885 -260.376885 513.726798
2 1 0 1 1.047600 53.951079 53.951079 -106.854558
2 0 2 0 -55.764985 -713.860852 -713.860852 1371.956719
2 0 1 1 -1.604024 60.355278 60.355278 -122.314581
2 0 0 2 -59.139000 -54.249213 -54.249213 49.359425
Task times cpu: 102.0s wall: 104.1s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ecb theory=dft xc=b3lyp formula=C7H6N2O5 charge=0 mult=1 machinejob:cascade
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 1.635
2 6.000 1.635
3 6.000 1.635
4 6.000 1.635
5 6.000 1.635
6 6.000 1.635
7 7.000 2.126
8 8.000 1.576
9 8.000 1.576
10 7.000 2.126
11 8.000 1.576
12 8.000 1.576
13 8.000 1.576
14 6.000 2.096
15 1.000 1.172
16 1.000 1.172
17 1.000 1.172
18 1.000 1.172
19 1.000 1.172
20 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.53941459 -2.54274005 0.24196887 1.635
2 -1.63892898 -0.11809878 0.09390128 1.635
3 -0.18599804 2.03550099 -0.12666565 1.635
4 2.41610740 1.79163752 -0.28636261 1.635
5 3.56799555 -0.56142283 -0.17503129 1.635
6 2.10099937 -2.70821580 0.10409257 1.635
7 3.97415435 4.06729469 -0.57048480 2.126
8 6.27050024 3.78205000 -0.68002655 1.576
9 2.88601801 6.10644698 -0.68036103 1.576
10 -4.40195215 0.21565518 0.16426334 2.126
11 -5.20196009 2.01864652 1.37466874 1.576
12 -5.69301295 -1.27900470 -1.02706906 1.576
13 -2.06908542 -4.52189732 0.58349338 1.576
14 -1.00868269 -6.99675996 0.80546248 2.096
15 -1.06669161 3.87144538 -0.18446292 1.172
16 5.59866486 -0.68903791 -0.29525188 1.172
17 3.01344601 -4.52509096 0.22051859 1.172
18 -2.61108340 -8.24715763 1.06735205 1.172
19 0.24450044 -7.12044819 2.43650199 1.172
20 0.00360195 -7.51969816 -0.91094540 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 28, 0 ) 0
2 ( 20, 0 ) 0
3 ( 36, 0 ) 0
4 ( 21, 0 ) 0
5 ( 41, 0 ) 0
6 ( 42, 0 ) 0
7 ( 61, 0 ) 0
8 ( 62, 0 ) 0
9 ( 63, 0 ) 0
10 ( 61, 0 ) 0
11 ( 63, 0 ) 0
12 ( 63, 0 ) 0
13 ( 34, 0 ) 0
14 ( 89, 0 ) 0
15 ( 56, 0 ) 0
16 ( 60, 0 ) 0
17 ( 55, 0 ) 0
18 ( 30, 0 ) 0
19 ( 31, 0 ) 0
20 ( 32, 0 ) 0
number of -cosmo- surface points = 948
molecular surface = 204.201 angstrom**2
molecular volume = 118.992 angstrom**3
G(cav/disp) = 1.881 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 466
number of shells: 190
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
N 0.65 49 20.0 434
O 0.60 49 21.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 956
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.25353E-07
Largest S eigenvalue : 7.63376E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.25D-07 1.18D-06 1.36D-06 2.91D-06 5.03D-06 7.63D-06
Loading old vectors from job with title :
swnc: ecb theory=dft xc=b3lyp formula=C7H6N2O5 charge=0 mult=1 machinejob:cascade
Time after variat. SCF: 104.4
Time prior to 1st pass: 104.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244658
Stack Space remaining (MW): 62.26 62256204
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -756.0159435347 -1.64D+03 3.06D-07 1.50D-08 111.6
d= 0,ls=0.0,diis 2 -756.0159435322 2.48D-09 7.38D-07 4.17D-08 118.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240762
Stack Space remaining (MW): 62.26 62256204
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -756.0380586896 -2.21D-02 1.63D-03 1.61D-02 129.8
d= 0,ls=0.0,diis 2 -756.0423733153 -4.31D-03 2.20D-04 1.72D-02 140.8
d= 0,ls=0.0,diis 3 -756.0439196972 -1.55D-03 1.07D-04 2.71D-03 151.7
d= 0,ls=0.0,diis 4 -756.0441165067 -1.97D-04 3.85D-05 5.66D-04 162.6
d= 0,ls=0.0,diis 5 -756.0441608743 -4.44D-05 1.97D-05 1.65D-04 173.6
d= 0,ls=0.0,diis 6 -756.0441733896 -1.25D-05 6.88D-06 3.56D-05 184.5
d= 0,ls=0.0,diis 7 -756.0441766655 -3.28D-06 1.70D-06 8.53D-07 195.4
d= 0,ls=0.0,diis 8 -756.0441767586 -9.31D-08 6.04D-07 1.60D-07 206.4
Total DFT energy = -756.044176758576
One electron energy = -2788.184948321932
Coulomb energy = 1243.645379356358
Exchange-Corr. energy = -96.921079301473
Nuclear repulsion energy = 886.249626807985
Numeric. integr. density = 101.999966461916
Total iterative time = 102.0s
COSMO solvation results
-----------------------
gas phase energy = -756.0159435322
sol phase energy = -756.0441767586
(electrostatic) solvation energy = 0.0282332264 ( 17.72 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-1.020693D+01
MO Center= 1.1D+00, -1.4D+00, 5.5D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565020 6 C s 147 0.452560 6 C s
Vector 15 Occ=2.000000D+00 E=-1.267485D+00
MO Center= -2.6D+00, 1.4D-01, 8.1D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.391524 10 N s 325 0.271399 12 O s
296 0.263908 11 O s 271 0.158822 10 N s
329 0.156993 12 O s 300 0.153277 11 O s
Vector 16 Occ=2.000000D+00 E=-1.259469D+00
MO Center= 2.3D+00, 2.4D+00, -3.3D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.391211 7 N s 238 0.267650 9 O s
209 0.265535 8 O s 242 0.158641 9 O s
213 0.157215 8 O s
Vector 17 Occ=2.000000D+00 E=-1.112139D+00
MO Center= -9.3D-01, -2.2D+00, 2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.492548 13 O s 358 0.331063 13 O s
350 -0.165998 13 O s
Vector 18 Occ=2.000000D+00 E=-1.094763D+00
MO Center= -2.6D+00, 7.1D-02, 9.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.351074 11 O s 325 -0.352386 12 O s
329 -0.243678 12 O s 300 0.241941 11 O s
269 0.166355 10 N py
Vector 19 Occ=2.000000D+00 E=-1.087051D+00
MO Center= 2.3D+00, 2.4D+00, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.355854 8 O s 238 -0.354090 9 O s
213 0.267645 8 O s 242 -0.266740 9 O s
181 0.174080 7 N px
Vector 20 Occ=2.000000D+00 E=-9.185202D-01
MO Center= 2.9D-01, 1.4D-01, -2.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.237937 2 C s 93 0.237331 4 C s
64 0.226276 3 C s 122 0.177248 5 C s
6 0.154769 1 C s
Vector 21 Occ=2.000000D+00 E=-8.506930D-01
MO Center= 6.1D-02, 3.9D-01, -4.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255177 2 C s 93 -0.247781 4 C s
Vector 22 Occ=2.000000D+00 E=-8.126392D-01
MO Center= 5.5D-01, -3.6D-01, 8.7D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.296272 6 C s 6 0.199432 1 C s
122 0.170090 5 C s
Vector 23 Occ=2.000000D+00 E=-7.574900D-01
MO Center= -4.5D-02, -1.5D+00, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 0.300926 14 C s 6 -0.174104 1 C s
356 -0.174282 13 O py
Vector 24 Occ=2.000000D+00 E=-7.368339D-01
MO Center= -4.3D-01, 3.2D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.280190 3 C s 267 -0.237477 10 N s
122 -0.167736 5 C s 325 0.159365 12 O s
329 0.150585 12 O s
Vector 25 Occ=2.000000D+00 E=-6.945784D-01
MO Center= 7.9D-01, -7.6D-01, 3.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.235316 5 C s 383 -0.218754 14 C s
180 -0.198513 7 N s 6 -0.180383 1 C s
354 0.151849 13 O s
Vector 26 Occ=2.000000D+00 E=-6.419043D-01
MO Center= -2.4D-01, -6.4D-01, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.204918 6 C s 64 0.162381 3 C s
35 -0.157340 2 C s 383 -0.151295 14 C s
Vector 27 Occ=2.000000D+00 E=-6.173124D-01
MO Center= -4.2D-01, 4.4D-01, -9.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.199247 12 O s 267 -0.185253 10 N s
325 0.185778 12 O s 180 0.170794 7 N s
213 -0.160058 8 O s 209 -0.151603 8 O s
Vector 28 Occ=2.000000D+00 E=-5.987857D-01
MO Center= 3.5D-01, 1.1D+00, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.179736 8 O s 242 0.174178 9 O s
209 0.164231 8 O s 238 0.158263 9 O s
180 -0.152916 7 N s
Vector 29 Occ=2.000000D+00 E=-5.732876D-01
MO Center= -1.3D+00, 3.1D-01, 3.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.210027 10 N pz 269 -0.177650 10 N py
Vector 30 Occ=2.000000D+00 E=-5.631229D-01
MO Center= 2.1D+00, 2.2D+00, -3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.331213 7 N pz 179 0.216784 7 N pz
187 0.204878 7 N pz 212 0.180306 8 O pz
241 0.178746 9 O pz
Vector 31 Occ=2.000000D+00 E=-5.602389D-01
MO Center= -2.1D-01, -1.1D+00, 1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.185889 13 O py
Vector 32 Occ=2.000000D+00 E=-5.572242D-01
MO Center= -1.8D+00, 7.1D-02, 8.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -0.207837 11 O s 270 0.202590 10 N pz
329 0.195445 12 O s 296 -0.171691 11 O s
298 -0.161371 11 O py 325 0.160629 12 O s
Vector 33 Occ=2.000000D+00 E=-5.483607D-01
MO Center= 4.8D-01, -7.7D-02, -4.2D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.156436 4 C s
Vector 34 Occ=2.000000D+00 E=-5.469645D-01
MO Center= 5.2D-01, 1.5D+00, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.191349 8 O s 242 -0.188677 9 O s
210 0.169609 8 O px 240 -0.160724 9 O py
209 0.156115 8 O s 181 -0.151092 7 N px
238 -0.151111 9 O s
Vector 35 Occ=2.000000D+00 E=-5.159429D-01
MO Center= 4.1D-02, -1.8D-01, 1.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.126025 13 O px 37 0.124797 2 C py
65 -0.122389 3 C px 41 0.118593 2 C py
124 0.115119 5 C py
Vector 36 Occ=2.000000D+00 E=-4.946327D-01
MO Center= -6.0D-01, -2.7D+00, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.256006 13 O pz 361 0.220244 13 O pz
386 0.202634 14 C pz 353 0.174443 13 O pz
Vector 37 Occ=2.000000D+00 E=-4.760580D-01
MO Center= 2.7D-01, -7.0D-02, 1.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.214288 3 C py 408 0.171705 15 H s
62 0.151689 3 C py
Vector 38 Occ=2.000000D+00 E=-4.549125D-01
MO Center= 4.8D-01, -9.2D-01, 5.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.187151 5 C px 37 -0.151182 2 C py
356 -0.151720 13 O py
Vector 39 Occ=2.000000D+00 E=-4.432190D-01
MO Center= 4.0D-01, -2.0D+00, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.211203 6 C py 355 0.158827 13 O px
Vector 40 Occ=2.000000D+00 E=-4.166979D-01
MO Center= 5.4D-02, -1.1D+00, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -0.159086 14 C pz 9 0.153880 1 C pz
38 0.154516 2 C pz
Vector 41 Occ=2.000000D+00 E=-4.094085D-01
MO Center= 4.6D-01, -8.2D-01, 7.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.126713 3 C py 94 0.124905 4 C px
123 -0.124198 5 C px 438 -0.119899 18 H s
Vector 42 Occ=2.000000D+00 E=-3.749860D-01
MO Center= -1.0D+00, -1.8D+00, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.224530 13 O px 359 0.204058 13 O px
384 -0.162879 14 C px 351 0.156011 13 O px
Vector 43 Occ=2.000000D+00 E=-3.625135D-01
MO Center= -4.6D-03, -1.5D+00, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.229850 13 O pz 361 0.214473 13 O pz
96 -0.163931 4 C pz 353 0.157368 13 O pz
Vector 44 Occ=2.000000D+00 E=-3.518163D-01
MO Center= -2.6D+00, 1.9D-01, 6.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 -0.254290 12 O pz 299 0.238737 11 O pz
332 -0.234564 12 O pz 303 0.221772 11 O pz
44 -0.185854 2 C px 298 -0.184190 11 O py
324 -0.174757 12 O pz 295 0.163595 11 O pz
302 -0.162379 11 O py
Vector 45 Occ=2.000000D+00 E=-3.484170D-01
MO Center= 2.1D+00, 2.5D+00, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -0.307435 9 O pz 212 0.300330 8 O pz
245 -0.280048 9 O pz 216 0.273612 8 O pz
237 -0.211198 9 O pz 208 0.206388 8 O pz
Vector 46 Occ=2.000000D+00 E=-3.450898D-01
MO Center= 1.4D+00, 1.6D+00, -1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.217541 8 O py 215 0.207676 8 O py
240 0.184335 9 O py 243 0.168918 9 O px
239 0.167803 9 O px 244 0.158000 9 O py
207 0.152973 8 O py
Vector 47 Occ=2.000000D+00 E=-3.442392D-01
MO Center= -1.5D+00, 9.1D-01, 3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.335343 11 O px 301 0.316068 11 O px
293 0.233834 11 O px
Vector 48 Occ=2.000000D+00 E=-3.360858D-01
MO Center= -1.9D+00, -4.7D-01, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.281397 12 O px 330 0.268827 12 O px
327 -0.200536 12 O py 322 0.195900 12 O px
331 -0.181389 12 O py
Vector 49 Occ=2.000000D+00 E=-3.278525D-01
MO Center= 2.3D+00, 2.5D+00, -3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.321730 8 O py 239 -0.306375 9 O px
215 0.299362 8 O py 243 -0.279435 9 O px
207 0.223608 8 O py 235 -0.214502 9 O px
Vector 50 Occ=2.000000D+00 E=-2.954854D-01
MO Center= 6.6D-02, -1.2D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.210315 2 C pz 125 -0.194935 5 C pz
154 -0.186790 6 C pz 67 0.182842 3 C pz
42 0.154978 2 C pz 129 -0.150099 5 C pz
Vector 51 Occ=2.000000D+00 E=-2.690385D-01
MO Center= 2.2D-01, -6.5D-01, 5.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.231301 13 O pz 361 0.225404 13 O pz
96 0.210480 4 C pz 100 0.183283 4 C pz
154 -0.162702 6 C pz 353 0.158278 13 O pz
9 -0.151878 1 C pz
Vector 52 Occ=0.000000D+00 E=-1.156949D-01
MO Center= 3.5D-02, 6.2D-01, -7.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.244025 7 N pz 183 0.212751 7 N pz
274 -0.202704 10 N pz 13 0.181798 1 C pz
129 -0.178184 5 C pz 270 -0.177655 10 N pz
245 -0.174261 9 O pz 216 -0.162452 8 O pz
9 0.157664 1 C pz 125 -0.156804 5 C pz
Vector 53 Occ=0.000000D+00 E=-1.152964D-01
MO Center= -2.9D-01, 1.1D+00, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.263599 7 N pz 274 0.235833 10 N pz
183 0.227750 7 N pz 270 0.198918 10 N pz
216 -0.186963 8 O pz 71 -0.179907 3 C pz
245 -0.174797 9 O pz 212 -0.166479 8 O pz
273 -0.162434 10 N py 332 -0.161521 12 O pz
Vector 54 Occ=0.000000D+00 E=-3.851191D-02
MO Center= 1.7D-01, -1.8D-01, 3.5D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.436083 2 C pz 75 -0.401765 3 C pz
162 -0.329564 6 C pz 42 0.310926 2 C pz
158 -0.310946 6 C pz 71 -0.291184 3 C pz
133 0.283944 5 C pz 129 0.268061 5 C pz
38 0.216128 2 C pz 154 -0.215041 6 C pz
Vector 55 Occ=0.000000D+00 E=-1.148054D-02
MO Center= 6.1D-01, 1.5D-01, -8.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.535220 4 C pz 410 0.501778 15 H s
17 0.436841 1 C pz 74 -0.431108 3 C py
13 0.373775 1 C pz 100 0.364225 4 C pz
275 0.356114 10 N s 46 -0.294534 2 C pz
191 -0.272260 7 N pz 16 -0.256098 1 C py
Vector 56 Occ=0.000000D+00 E=-6.153959D-03
MO Center= 3.9D-01, -1.8D+00, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.736121 14 C s 44 1.649510 2 C px
420 -1.597845 16 H s 275 1.484045 10 N s
410 -1.486683 15 H s 188 1.476337 7 N s
74 1.466598 3 C py 103 -1.472123 4 C py
161 -1.448533 6 C py 131 1.313387 5 C px
Vector 57 Occ=0.000000D+00 E= 7.623627D-03
MO Center= -2.9D-02, -8.0D-01, 1.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 3.213943 14 C s 410 3.119982 15 H s
74 -2.595150 3 C py 188 -1.579279 7 N s
103 1.463100 4 C py 440 -1.329040 18 H s
102 1.105890 4 C px 420 1.073719 16 H s
450 -0.961733 19 H s 460 -0.938129 20 H s
Vector 58 Occ=0.000000D+00 E= 1.176939D-02
MO Center= 5.8D-01, -1.4D+00, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.831352 2 C px 420 2.812052 16 H s
131 -2.301970 5 C px 73 -2.213868 3 C px
410 -1.859605 15 H s 275 1.635595 10 N s
74 1.283965 3 C py 15 -1.193603 1 C px
440 -1.175771 18 H s 102 1.138708 4 C px
Vector 59 Occ=0.000000D+00 E= 2.464344D-02
MO Center= -1.4D-01, -3.8D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 3.797212 15 H s 275 3.587584 10 N s
420 -2.828589 16 H s 131 2.719680 5 C px
188 2.223371 7 N s 74 -2.127666 3 C py
391 -2.031808 14 C s 44 1.560429 2 C px
16 -1.383438 1 C py 103 -1.155492 4 C py
Vector 60 Occ=0.000000D+00 E= 3.343851D-02
MO Center= 4.9D-01, -3.3D+00, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.050673 19 H s 460 -3.015570 20 H s
394 -0.931942 14 C pz 133 0.740887 5 C pz
162 -0.570174 6 C pz 44 -0.421625 2 C px
103 -0.351280 4 C py 102 -0.346150 4 C px
73 0.324785 3 C px 74 0.321210 3 C py
Vector 61 Occ=0.000000D+00 E= 3.450183D-02
MO Center= 2.3D-01, -2.2D+00, 2.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 4.296408 17 H s 440 -4.067739 18 H s
420 -3.413805 16 H s 131 3.372992 5 C px
44 -2.974185 2 C px 160 -2.550759 6 C px
275 -2.172878 10 N s 392 -2.026982 14 C px
73 1.938299 3 C px 102 -1.869303 4 C px
Vector 62 Occ=0.000000D+00 E= 3.915786D-02
MO Center= 4.1D-01, -3.6D-01, 8.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 4.206940 14 C s 188 4.046327 7 N s
44 -3.278128 2 C px 102 -2.948717 4 C px
16 2.719449 1 C py 103 -2.476953 4 C py
74 2.028418 3 C py 420 2.015161 16 H s
14 -1.929677 1 C s 217 -1.408135 8 O s
Vector 63 Occ=0.000000D+00 E= 6.146331D-02
MO Center= -5.2D-01, -6.1D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.131329 7 N s 275 3.462756 10 N s
44 3.006727 2 C px 246 -2.335684 9 O s
410 2.101607 15 H s 103 -1.825844 4 C py
131 1.821847 5 C px 43 -1.639587 2 C s
420 -1.540356 16 H s 391 1.524427 14 C s
Vector 64 Occ=0.000000D+00 E= 6.550087D-02
MO Center= 3.2D-01, 1.3D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 2.225852 17 H s 460 -2.053191 20 H s
304 1.710784 11 O s 420 -1.589966 16 H s
277 -1.498685 10 N py 131 1.309456 5 C px
333 -1.267204 12 O s 161 1.239608 6 C py
44 1.162804 2 C px 75 -1.142308 3 C pz
Vector 65 Occ=0.000000D+00 E= 6.960335D-02
MO Center= 7.7D-01, -1.7D+00, 3.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 7.136359 17 H s 161 5.086272 6 C py
188 -5.020899 7 N s 440 4.177684 18 H s
450 -3.488039 19 H s 460 -3.327711 20 H s
16 -2.675348 1 C py 103 2.635323 4 C py
217 2.586735 8 O s 420 -2.592729 16 H s
Vector 66 Occ=0.000000D+00 E= 7.213890D-02
MO Center= 6.5D-01, 9.9D-02, -3.7D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.487427 14 C s 430 5.479549 17 H s
420 -4.721522 16 H s 161 3.882826 6 C py
410 -3.294472 15 H s 103 3.164831 4 C py
16 3.022987 1 C py 131 2.663570 5 C px
333 -2.377492 12 O s 460 -1.982384 20 H s
Vector 67 Occ=0.000000D+00 E= 7.477131D-02
MO Center= -2.2D-01, -1.6D+00, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.920781 19 H s 394 -2.107249 14 C pz
430 -2.097352 17 H s 460 -1.641066 20 H s
420 1.513138 16 H s 44 1.497223 2 C px
46 -1.409327 2 C pz 391 -1.216216 14 C s
161 -1.209403 6 C py 410 1.105781 15 H s
Vector 68 Occ=0.000000D+00 E= 9.336091D-02
MO Center= 7.4D-01, -5.2D-01, -7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 5.301284 17 H s 161 3.978682 6 C py
188 2.884698 7 N s 391 -2.808357 14 C s
44 -2.794272 2 C px 159 -2.596972 6 C s
74 -2.577655 3 C py 410 2.566429 15 H s
160 -2.308663 6 C px 16 -1.988224 1 C py
Vector 69 Occ=0.000000D+00 E= 1.001624D-01
MO Center= -4.6D-01, -8.6D-02, -5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.580209 10 N s 188 -3.951858 7 N s
304 -2.961541 11 O s 450 2.899340 19 H s
102 2.402681 4 C px 103 2.172762 4 C py
74 -2.143264 3 C py 460 -2.141889 20 H s
44 2.090948 2 C px 75 2.090945 3 C pz
Vector 70 Occ=0.000000D+00 E= 1.030680D-01
MO Center= -3.3D-01, -1.1D+00, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.287344 11 O s 333 -2.196967 12 O s
277 -1.913385 10 N py 162 -1.647994 6 C pz
75 1.380279 3 C pz 391 -1.385128 14 C s
46 -1.166216 2 C pz 16 -1.036388 1 C py
278 -1.017423 10 N pz 450 1.005671 19 H s
Vector 71 Occ=0.000000D+00 E= 1.053985D-01
MO Center= -4.6D-01, -3.1D-01, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.008711 7 N s 275 -5.439976 10 N s
102 -4.926149 4 C px 103 -4.176031 4 C py
44 -3.692854 2 C px 74 3.601562 3 C py
304 2.946081 11 O s 460 -2.774972 20 H s
217 -2.254095 8 O s 410 -2.145284 15 H s
Vector 72 Occ=0.000000D+00 E= 1.088695D-01
MO Center= 2.6D-01, -9.5D-01, -3.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.945023 7 N s 304 -3.302249 11 O s
161 -3.097204 6 C py 333 3.095054 12 O s
420 -3.086233 16 H s 460 -3.015617 20 H s
217 -2.734773 8 O s 131 2.680071 5 C px
277 2.580209 10 N py 391 2.454490 14 C s
Vector 73 Occ=0.000000D+00 E= 1.164630D-01
MO Center= 9.8D-01, 1.1D-01, -6.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 5.513378 17 H s 161 5.025439 6 C py
410 -4.443442 15 H s 131 -4.215737 5 C px
246 4.181068 9 O s 74 4.041072 3 C py
391 -3.798271 14 C s 217 -3.557708 8 O s
189 3.396505 7 N px 275 -3.098525 10 N s
Vector 74 Occ=0.000000D+00 E= 1.186506D-01
MO Center= 5.1D-01, -2.1D+00, 2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 14.778018 14 C s 16 5.137964 1 C py
188 -4.842314 7 N s 131 -4.247809 5 C px
420 4.019738 16 H s 246 3.330949 9 O s
450 -2.632959 19 H s 160 2.341276 6 C px
161 -2.310848 6 C py 304 2.242148 11 O s
Vector 75 Occ=0.000000D+00 E= 1.224508D-01
MO Center= 1.0D+00, 2.3D-01, 5.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 4.189190 4 C pz 133 -3.706633 5 C pz
391 -2.255081 14 C s 75 -1.979852 3 C pz
162 1.760068 6 C pz 410 -1.682220 15 H s
73 -1.383917 3 C px 450 1.297661 19 H s
74 1.252846 3 C py 44 1.244689 2 C px
Vector 76 Occ=0.000000D+00 E= 1.258723D-01
MO Center= 4.4D-01, -5.1D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.926056 10 N s 44 5.311700 2 C px
333 -4.870238 12 O s 420 -3.876173 16 H s
16 3.839928 1 C py 131 3.799608 5 C px
430 -2.732839 17 H s 276 -2.522763 10 N px
161 -2.465931 6 C py 73 -2.072055 3 C px
Vector 77 Occ=0.000000D+00 E= 1.314262D-01
MO Center= 1.9D-01, 2.8D-01, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.666220 1 C py 74 4.968144 3 C py
410 -4.424036 15 H s 304 -4.247211 11 O s
391 3.849611 14 C s 277 3.586779 10 N py
333 3.326650 12 O s 45 -2.672069 2 C py
188 -2.636843 7 N s 278 2.371754 10 N pz
Vector 78 Occ=0.000000D+00 E= 1.339955D-01
MO Center= -5.1D-01, -4.6D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.560085 10 N s 44 8.520765 2 C px
73 -6.417420 3 C px 74 6.358566 3 C py
410 -5.400007 15 H s 188 4.631957 7 N s
103 -4.031250 4 C py 15 -3.710230 1 C px
246 -3.600184 9 O s 131 -3.330488 5 C px
Vector 79 Occ=0.000000D+00 E= 1.382987D-01
MO Center= -4.9D-01, -2.4D+00, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -6.810959 18 H s 430 6.776701 17 H s
392 -4.979531 14 C px 16 -4.248135 1 C py
393 -4.155553 14 C py 160 -3.989262 6 C px
188 -3.804302 7 N s 103 3.683312 4 C py
45 3.582589 2 C py 161 2.989651 6 C py
Vector 80 Occ=0.000000D+00 E= 1.468873D-01
MO Center= -7.8D-03, -3.9D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.254898 7 N s 16 8.369948 1 C py
74 6.449268 3 C py 391 6.224009 14 C s
410 -5.445081 15 H s 217 -4.018348 8 O s
393 3.399924 14 C py 102 -2.847099 4 C px
103 -2.826275 4 C py 45 -2.286659 2 C py
Vector 81 Occ=0.000000D+00 E= 1.478472D-01
MO Center= 1.5D+00, -6.5D-01, 2.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 8.936856 16 H s 131 -7.991313 5 C px
16 6.858272 1 C py 188 -5.983665 7 N s
430 -5.998730 17 H s 275 -5.569730 10 N s
217 4.748883 8 O s 391 4.029741 14 C s
44 -3.639811 2 C px 393 3.420458 14 C py
Vector 82 Occ=0.000000D+00 E= 1.495963D-01
MO Center= 1.3D-01, -3.0D-01, 3.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 4.442066 15 H s 74 -4.143795 3 C py
75 -3.964690 3 C pz 450 3.894532 19 H s
46 3.816437 2 C pz 460 -3.540339 20 H s
104 3.318432 4 C pz 16 -3.014301 1 C py
420 -2.790772 16 H s 188 -2.383427 7 N s
Vector 83 Occ=0.000000D+00 E= 1.549253D-01
MO Center= 7.3D-01, -9.6D-01, 1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.312470 7 N s 44 12.177264 2 C px
102 9.513069 4 C px 103 9.349419 4 C py
275 8.163319 10 N s 15 -7.594269 1 C px
131 -7.558711 5 C px 73 -6.663149 3 C px
160 6.610208 6 C px 16 -5.875311 1 C py
Vector 84 Occ=0.000000D+00 E= 1.566917D-01
MO Center= 1.4D-01, -1.2D+00, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.729551 2 C pz 333 -3.782479 12 O s
278 -3.244588 10 N pz 277 -3.079349 10 N py
44 2.886462 2 C px 304 2.833499 11 O s
17 -2.801148 1 C pz 460 -2.667528 20 H s
45 2.603211 2 C py 73 -2.602683 3 C px
Vector 85 Occ=0.000000D+00 E= 1.645031D-01
MO Center= 3.6D-01, -8.4D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 10.774612 14 C s 161 9.164356 6 C py
430 8.742374 17 H s 103 7.259035 4 C py
44 -6.105486 2 C px 246 6.098281 9 O s
132 -5.448616 5 C py 188 -5.347585 7 N s
275 -5.307045 10 N s 190 -4.750023 7 N py
Vector 86 Occ=0.000000D+00 E= 1.679796D-01
MO Center= 5.1D-01, -3.7D-01, -6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.131114 10 N s 391 -7.024064 14 C s
189 6.149031 7 N px 217 -6.096464 8 O s
102 -5.719577 4 C px 246 4.856037 9 O s
73 4.744310 3 C px 190 -3.927593 7 N py
16 -3.675095 1 C py 393 -3.529757 14 C py
Vector 87 Occ=0.000000D+00 E= 1.732465D-01
MO Center= 7.9D-01, -1.1D+00, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 10.956721 17 H s 188 9.019519 7 N s
131 7.078197 5 C px 161 6.792619 6 C py
160 -6.202550 6 C px 102 -4.884770 4 C px
420 -4.668123 16 H s 159 -4.454203 6 C s
275 4.226035 10 N s 16 -3.986541 1 C py
Vector 88 Occ=0.000000D+00 E= 1.799054D-01
MO Center= -2.3D-01, -1.3D+00, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.196826 2 C pz 17 -6.231686 1 C pz
75 -4.728023 3 C pz 460 4.545273 20 H s
162 3.904749 6 C pz 104 3.879244 4 C pz
450 -3.733723 19 H s 133 -3.246871 5 C pz
394 3.008799 14 C pz 277 -2.650259 10 N py
Vector 89 Occ=0.000000D+00 E= 1.846025D-01
MO Center= -1.0D-01, -4.7D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.842978 2 C px 275 9.404748 10 N s
15 -5.157013 1 C px 102 5.020757 4 C px
73 -4.922063 3 C px 188 -4.279124 7 N s
160 4.135357 6 C px 304 -3.775767 11 O s
104 3.663220 4 C pz 17 -3.640885 1 C pz
Vector 90 Occ=0.000000D+00 E= 1.857510D-01
MO Center= -1.3D-01, -1.1D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.031862 10 N s 188 10.011043 7 N s
44 8.257121 2 C px 430 -5.615156 17 H s
103 -5.083960 4 C py 161 -4.472875 6 C py
160 4.394845 6 C px 246 -3.694319 9 O s
97 -3.540801 4 C s 43 -3.386159 2 C s
Vector 91 Occ=0.000000D+00 E= 1.940075D-01
MO Center= -3.9D-03, -3.0D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 5.660100 1 C pz 46 -4.713885 2 C pz
161 -4.461641 6 C py 275 -4.341453 10 N s
430 -4.174773 17 H s 45 -4.036783 2 C py
277 3.518744 10 N py 162 -3.334976 6 C pz
333 3.275883 12 O s 16 3.206200 1 C py
Vector 92 Occ=0.000000D+00 E= 1.952879D-01
MO Center= 7.0D-01, 5.2D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.602964 2 C px 275 10.349910 10 N s
188 -10.007065 7 N s 103 6.035601 4 C py
102 5.962831 4 C px 73 -4.987691 3 C px
104 -4.251789 4 C pz 430 4.034889 17 H s
333 -3.531699 12 O s 217 3.414514 8 O s
Vector 93 Occ=0.000000D+00 E= 2.019136D-01
MO Center= 6.8D-02, 1.7D-01, 3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.205799 10 N s 188 -6.705973 7 N s
102 6.577747 4 C px 44 6.447896 2 C px
103 4.491989 4 C py 73 -4.260811 3 C px
16 4.231587 1 C py 217 3.659130 8 O s
189 -3.603546 7 N px 104 -3.442782 4 C pz
Vector 94 Occ=0.000000D+00 E= 2.091023D-01
MO Center= 8.7D-01, -2.3D-01, 9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.848347 10 N s 44 7.410829 2 C px
188 -7.376030 7 N s 46 6.116856 2 C pz
17 -5.961577 1 C pz 102 5.607250 4 C px
103 5.240602 4 C py 162 4.979620 6 C pz
73 -4.319268 3 C px 333 -3.293351 12 O s
Vector 95 Occ=0.000000D+00 E= 2.123586D-01
MO Center= 2.6D-01, 4.3D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.622488 7 N s 103 -9.993080 4 C py
275 -5.060477 10 N s 102 -5.006949 4 C px
15 -4.871024 1 C px 420 4.266253 16 H s
97 -3.875847 4 C s 46 3.752576 2 C pz
16 -3.697654 1 C py 246 -3.569671 9 O s
Vector 96 Occ=0.000000D+00 E= 2.185905D-01
MO Center= 4.0D-01, -8.6D-02, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.639610 7 N s 391 -9.778514 14 C s
275 7.696960 10 N s 16 -7.412721 1 C py
103 -4.626798 4 C py 102 -4.422612 4 C px
97 -3.269752 4 C s 161 -2.635593 6 C py
43 -2.603595 2 C s 410 2.499592 15 H s
Vector 97 Occ=0.000000D+00 E= 2.241989D-01
MO Center= -1.9D-01, -1.4D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.304391 2 C px 73 -4.993471 3 C px
131 -4.940880 5 C px 392 -3.759228 14 C px
393 -3.543915 14 C py 16 -3.404392 1 C py
275 3.379564 10 N s 277 -3.395464 10 N py
440 -3.306855 18 H s 391 -3.023394 14 C s
Vector 98 Occ=0.000000D+00 E= 2.338504D-01
MO Center= 1.5D-01, -1.2D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.672811 1 C py 275 6.928832 10 N s
391 5.819697 14 C s 44 5.513779 2 C px
430 -5.339607 17 H s 161 -4.973161 6 C py
45 -4.826084 2 C py 393 4.330524 14 C py
362 4.243917 13 O s 188 4.096986 7 N s
Vector 99 Occ=0.000000D+00 E= 2.442512D-01
MO Center= -3.7D-01, 1.5D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 12.960493 14 C s 73 8.603126 3 C px
275 7.098136 10 N s 277 6.923026 10 N py
16 6.849727 1 C py 74 6.546099 3 C py
189 6.157095 7 N px 304 -5.682085 11 O s
246 5.128999 9 O s 44 -4.704964 2 C px
Vector 100 Occ=0.000000D+00 E= 2.487196D-01
MO Center= 8.9D-02, -9.1D-02, -8.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -8.134823 2 C px 16 7.546754 1 C py
188 5.737210 7 N s 15 5.461480 1 C px
73 4.962552 3 C px 217 -4.756522 8 O s
391 4.779558 14 C s 14 -4.175977 1 C s
72 -3.614587 3 C s 189 3.575369 7 N px
Vector 101 Occ=0.000000D+00 E= 2.527297D-01
MO Center= 8.2D-01, 5.7D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 7.917660 14 C s 161 5.916685 6 C py
132 -4.101470 5 C py 393 3.047988 14 C py
162 2.977980 6 C pz 74 2.877946 3 C py
189 2.817198 7 N px 44 -2.800500 2 C px
133 -2.720049 5 C pz 17 -2.673427 1 C pz
Vector 102 Occ=0.000000D+00 E= 2.597188D-01
MO Center= 8.2D-01, -2.3D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.926281 6 C py 16 -8.173771 1 C py
391 -8.200034 14 C s 275 6.955764 10 N s
430 6.748903 17 H s 246 5.577011 9 O s
132 -5.362281 5 C py 189 5.108164 7 N px
217 -5.025792 8 O s 190 -4.582273 7 N py
Vector 103 Occ=0.000000D+00 E= 2.640710D-01
MO Center= -5.1D-02, -9.0D-02, -1.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 18.550289 14 C s 16 12.493608 1 C py
74 8.019936 3 C py 161 6.425813 6 C py
393 5.834820 14 C py 410 -5.529067 15 H s
278 -4.821044 10 N pz 277 -4.437257 10 N py
333 -4.389895 12 O s 73 -4.361457 3 C px
Vector 104 Occ=0.000000D+00 E= 2.707754D-01
MO Center= 2.2D-01, -1.4D-01, -9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.153960 5 C px 74 5.579776 3 C py
420 -4.863273 16 H s 132 4.273710 5 C py
103 -4.117743 4 C py 10 -3.632635 1 C s
410 -3.566654 15 H s 39 3.112751 2 C s
430 3.088277 17 H s 387 2.985061 14 C s
Vector 105 Occ=0.000000D+00 E= 2.738633D-01
MO Center= -3.5D-01, 2.7D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 7.028987 14 C s 103 4.931241 4 C py
102 4.402327 4 C px 74 -4.272606 3 C py
16 4.062555 1 C py 17 -3.204190 1 C pz
188 -3.019274 7 N s 46 2.945187 2 C pz
161 2.565675 6 C py 277 -2.555688 10 N py
Vector 106 Occ=0.000000D+00 E= 2.822099D-01
MO Center= 1.9D-01, -1.0D+00, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.826102 1 C py 161 -11.634557 6 C py
44 -9.038115 2 C px 15 8.201837 1 C px
132 8.174828 5 C py 103 -7.216973 4 C py
392 -7.065682 14 C px 440 -6.319765 18 H s
45 -5.987172 2 C py 73 5.827643 3 C px
Vector 107 Occ=0.000000D+00 E= 2.884573D-01
MO Center= 2.2D-02, 5.0D-02, 3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 14.291809 14 C s 16 10.205962 1 C py
189 -5.678556 7 N px 275 -5.376060 10 N s
102 5.025375 4 C px 393 5.005252 14 C py
73 -4.677824 3 C px 420 -4.000594 16 H s
276 -3.228154 10 N px 131 3.162782 5 C px
Vector 108 Occ=0.000000D+00 E= 2.922308D-01
MO Center= -8.3D-01, -6.4D-02, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 7.304950 14 C s 277 -6.580240 10 N py
74 -6.018651 3 C py 333 -5.918271 12 O s
275 5.749956 10 N s 44 5.615881 2 C px
16 -5.105255 1 C py 387 4.235587 14 C s
45 4.131403 2 C py 278 -4.147893 10 N pz
Vector 109 Occ=0.000000D+00 E= 2.950070D-01
MO Center= -4.9D-01, 5.4D-02, -7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.656204 10 N s 189 -7.922774 7 N px
73 -6.541937 3 C px 391 -6.032473 14 C s
246 -5.894529 9 O s 217 5.469882 8 O s
161 4.992719 6 C py 190 4.970717 7 N py
102 4.918545 4 C px 44 4.758276 2 C px
Vector 110 Occ=0.000000D+00 E= 3.011595D-01
MO Center= -1.2D+00, 8.8D-02, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.455687 2 C px 74 -6.271756 3 C py
275 6.070292 10 N s 16 -5.712503 1 C py
410 5.342309 15 H s 391 5.100096 14 C s
387 4.948008 14 C s 277 4.711607 10 N py
46 -4.587388 2 C pz 17 3.519127 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.070996D-01
MO Center= -1.6D-01, 3.2D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 5.105842 10 N px 391 5.105006 14 C s
275 4.839496 10 N s 191 -4.214838 7 N pz
39 -4.052496 2 C s 104 4.043834 4 C pz
189 3.991023 7 N px 217 -3.683128 8 O s
73 3.461003 3 C px 387 3.268388 14 C s
Vector 112 Occ=0.000000D+00 E= 3.117789D-01
MO Center= 2.6D-01, 1.0D+00, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.500192 2 C px 16 -9.714080 1 C py
73 -9.022785 3 C px 15 -6.676062 1 C px
131 -6.045117 5 C px 45 5.578868 2 C py
102 5.365309 4 C px 190 5.329903 7 N py
74 -4.655009 3 C py 391 -4.543090 14 C s
Vector 113 Occ=0.000000D+00 E= 3.138789D-01
MO Center= 1.0D+00, -7.1D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 12.804761 6 C py 430 11.499791 17 H s
44 -10.556892 2 C px 73 10.562704 3 C px
131 9.640941 5 C px 160 -9.600549 6 C px
420 -5.958861 16 H s 15 5.825230 1 C px
102 -5.777203 4 C px 429 5.491989 17 H s
Vector 114 Occ=0.000000D+00 E= 3.185350D-01
MO Center= 1.4D-01, 6.2D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.131974 1 C py 73 -7.650138 3 C px
161 6.968864 6 C py 102 6.792663 4 C px
304 -6.283613 11 O s 131 -6.242512 5 C px
103 5.824594 4 C py 277 5.746557 10 N py
68 5.072204 3 C s 188 4.791250 7 N s
Vector 115 Occ=0.000000D+00 E= 3.242685D-01
MO Center= 1.2D-01, 3.7D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.323278 5 C px 104 6.263307 4 C pz
132 -5.891057 5 C py 103 5.504858 4 C py
73 5.370859 3 C px 190 -5.230247 7 N py
126 4.573356 5 C s 420 -4.565252 16 H s
160 -4.518336 6 C px 75 -4.481173 3 C pz
Vector 116 Occ=0.000000D+00 E= 3.375983D-01
MO Center= -1.0D+00, -4.5D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 7.471886 13 O s 333 -6.336301 12 O s
275 6.095250 10 N s 430 -5.930942 17 H s
161 -5.042490 6 C py 16 4.904205 1 C py
160 4.183506 6 C px 188 -4.137891 7 N s
39 3.860180 2 C s 73 3.684723 3 C px
Vector 117 Occ=0.000000D+00 E= 3.405711D-01
MO Center= -1.8D-01, -1.2D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.406299 7 N px 275 8.721210 10 N s
73 8.090762 3 C px 44 -7.358030 2 C px
217 -6.613548 8 O s 362 6.215866 13 O s
102 -6.069962 4 C px 16 5.301033 1 C py
15 5.152582 1 C px 74 5.123247 3 C py
Vector 118 Occ=0.000000D+00 E= 3.438221D-01
MO Center= -3.5D-01, -3.1D-01, 9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 13.208361 2 C py 391 12.135500 14 C s
161 10.886101 6 C py 15 9.609181 1 C px
103 9.117106 4 C py 74 -8.836049 3 C py
430 8.736156 17 H s 160 -8.052778 6 C px
277 -7.658013 10 N py 132 -5.175868 5 C py
Vector 119 Occ=0.000000D+00 E= 3.490169D-01
MO Center= -6.9D-01, -3.1D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.767368 6 C py 277 -10.082628 10 N py
73 -9.255552 3 C px 45 8.441437 2 C py
103 8.226383 4 C py 44 7.771919 2 C px
132 -7.576520 5 C py 333 -7.349331 12 O s
46 5.788644 2 C pz 276 -5.690853 10 N px
Vector 120 Occ=0.000000D+00 E= 3.559561D-01
MO Center= -4.4D-01, -6.6D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.444967 10 N s 44 9.735932 2 C px
188 9.184225 7 N s 16 -8.811457 1 C py
362 -8.161965 13 O s 73 -7.956427 3 C px
333 -6.346268 12 O s 15 -6.169464 1 C px
131 -6.132543 5 C px 246 -5.727741 9 O s
Vector 121 Occ=0.000000D+00 E= 3.594967D-01
MO Center= 1.0D+00, 5.0D-01, -8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.404092 7 N s 131 12.915069 5 C px
103 -9.600739 4 C py 246 -8.944122 9 O s
102 -7.908818 4 C px 217 -7.381656 8 O s
160 -7.162619 6 C px 420 -7.187878 16 H s
190 6.921998 7 N py 132 6.345481 5 C py
Vector 122 Occ=0.000000D+00 E= 3.639824D-01
MO Center= -1.0D+00, -6.1D-01, 8.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.443941 10 N s 16 -10.759255 1 C py
304 -6.628347 11 O s 74 -5.760991 3 C py
161 4.931052 6 C py 46 -4.818659 2 C pz
391 -4.794614 14 C s 333 -4.541700 12 O s
45 4.222102 2 C py 75 3.989444 3 C pz
Vector 123 Occ=0.000000D+00 E= 3.754419D-01
MO Center= 6.9D-01, 4.8D-01, -3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 13.550118 2 C px 275 13.509508 10 N s
74 -11.629363 3 C py 391 -9.615917 14 C s
246 -9.238392 9 O s 189 -8.729323 7 N px
16 -7.286272 1 C py 73 -7.003601 3 C px
102 6.150044 4 C px 188 5.980541 7 N s
Vector 124 Occ=0.000000D+00 E= 3.829270D-01
MO Center= -8.0D-01, 8.2D-02, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 23.249379 10 N s 188 -14.392220 7 N s
44 8.864109 2 C px 304 -7.702691 11 O s
246 6.345341 9 O s 103 6.071524 4 C py
333 -5.723569 12 O s 10 5.623388 1 C s
276 -5.603017 10 N px 362 -5.422780 13 O s
Vector 125 Occ=0.000000D+00 E= 3.881565D-01
MO Center= -1.0D+00, -1.0D+00, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.903770 10 N s 44 13.574399 2 C px
391 -9.438943 14 C s 16 -9.206365 1 C py
304 -8.841033 11 O s 15 -8.737807 1 C px
362 -7.711193 13 O s 364 5.539658 13 O py
333 -5.446422 12 O s 277 5.409636 10 N py
Vector 126 Occ=0.000000D+00 E= 4.030695D-01
MO Center= 6.8D-01, 9.0D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.142943 7 N s 103 -13.300645 4 C py
16 -12.338511 1 C py 102 -11.879601 4 C px
190 9.054586 7 N py 73 8.141218 3 C px
275 -7.655499 10 N s 217 -7.522927 8 O s
44 -7.244017 2 C px 189 7.250854 7 N px
Vector 127 Occ=0.000000D+00 E= 4.086203D-01
MO Center= 7.9D-01, 9.2D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.408011 10 N s 188 -17.213330 7 N s
44 15.754479 2 C px 217 11.147020 8 O s
333 -8.838542 12 O s 160 8.059489 6 C px
246 6.595699 9 O s 276 -6.300620 10 N px
102 5.595359 4 C px 15 -5.359959 1 C px
Vector 128 Occ=0.000000D+00 E= 4.405343D-01
MO Center= 3.4D-01, -2.9D-01, -9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -11.191036 11 O s 16 10.441518 1 C py
188 8.567744 7 N s 333 8.568725 12 O s
430 -8.543794 17 H s 277 8.160112 10 N py
246 -7.707768 9 O s 161 -7.313604 6 C py
160 5.720713 6 C px 45 -5.399483 2 C py
Vector 129 Occ=0.000000D+00 E= 4.416587D-01
MO Center= 1.4D-01, -4.8D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.243327 1 C py 391 9.050491 14 C s
333 -8.288405 12 O s 188 8.237391 7 N s
246 -7.802381 9 O s 304 7.724675 11 O s
15 7.364640 1 C px 44 -6.599798 2 C px
277 -6.386477 10 N py 155 -5.902321 6 C s
Vector 130 Occ=0.000000D+00 E= 4.455770D-01
MO Center= 2.0D-02, -3.7D-02, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.187305 10 N s 333 -11.004737 12 O s
188 10.211346 7 N s 217 -9.602412 8 O s
68 -9.045612 3 C s 44 7.535862 2 C px
189 4.978216 7 N px 277 -4.988814 10 N py
10 -4.835812 1 C s 39 -4.551224 2 C s
Vector 131 Occ=0.000000D+00 E= 4.527503D-01
MO Center= -5.5D-01, -3.0D+00, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 7.106536 12 O s 188 -5.321783 7 N s
304 -5.240683 11 O s 275 -5.208777 10 N s
46 -5.139995 2 C pz 17 4.855844 1 C pz
277 4.590666 10 N py 278 4.345907 10 N pz
44 -4.139796 2 C px 391 -3.630287 14 C s
Vector 132 Occ=0.000000D+00 E= 4.616549D-01
MO Center= -1.6D+00, -3.1D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 19.120101 11 O s 333 -16.076317 12 O s
277 -10.991581 10 N py 278 -10.385355 10 N pz
275 -7.217385 10 N s 391 -6.352063 14 C s
246 -5.680939 9 O s 16 -4.721251 1 C py
39 4.464990 2 C s 161 -4.282323 6 C py
Vector 133 Occ=0.000000D+00 E= 4.756753D-01
MO Center= 9.0D-01, -1.0D+00, -9.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.059837 7 N s 126 -10.827799 5 C s
103 -10.415285 4 C py 155 8.213325 6 C s
217 -7.612014 8 O s 102 -6.455184 4 C px
246 -5.308890 9 O s 68 -4.561176 3 C s
74 4.206967 3 C py 391 -3.721214 14 C s
Vector 134 Occ=0.000000D+00 E= 4.843579D-01
MO Center= 5.7D-01, -2.7D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.848029 8 O s 189 -8.098316 7 N px
246 -6.042696 9 O s 16 5.409643 1 C py
188 -5.285502 7 N s 102 4.835481 4 C px
333 4.290571 12 O s 277 4.036883 10 N py
68 3.906791 3 C s 275 -3.520145 10 N s
Vector 135 Occ=0.000000D+00 E= 4.877336D-01
MO Center= 1.4D+00, 1.6D+00, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 25.287005 9 O s 217 -21.824181 8 O s
189 19.919148 7 N px 190 -14.116835 7 N py
73 12.840814 3 C px 44 -11.662400 2 C px
68 10.338023 3 C s 15 6.541024 1 C px
132 -6.548509 5 C py 16 6.139286 1 C py
Vector 136 Occ=0.000000D+00 E= 4.986891D-01
MO Center= 9.5D-01, 6.1D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.266676 8 O s 189 -8.107193 7 N px
246 -8.003426 9 O s 39 -6.918305 2 C s
68 5.188774 3 C s 16 5.144881 1 C py
102 4.196669 4 C px 188 -3.932509 7 N s
72 -3.357359 3 C s 304 3.354799 11 O s
Vector 137 Occ=0.000000D+00 E= 5.065275D-01
MO Center= 6.5D-01, -4.8D-01, -1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -9.924557 3 C px 189 -9.504171 7 N px
44 9.294083 2 C px 102 9.151061 4 C px
217 7.764805 8 O s 126 6.383314 5 C s
188 -5.239479 7 N s 74 -4.746343 3 C py
246 -4.014272 9 O s 69 -3.806440 3 C px
center of mass
--------------
x = -0.02587426 y = 0.12130860 z = -0.01168783
moments of inertia (a.u.)
------------------
2621.764782290986 -1029.723154641040 210.770837811952
-1029.723154641040 2737.823380868650 223.681251785510
210.770837811952 223.681251785510 5178.269748875848
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.274894 0.637447 0.637447 -0.000000
1 0 1 0 -3.447617 -1.723809 -1.723809 -0.000000
1 0 0 1 0.291005 0.145502 0.145502 -0.000000
2 2 0 0 -78.253698 -713.081357 -713.081357 1347.909017
2 1 1 0 -10.730400 -262.228599 -262.228599 513.726798
2 1 0 1 1.515111 54.184835 54.184835 -106.854558
2 0 2 0 -56.612497 -714.284608 -714.284608 1371.956719
2 0 1 1 -1.683761 60.315410 60.315410 -122.314581
2 0 0 2 -59.081422 -54.220424 -54.220424 49.359425
Task times cpu: 102.5s wall: 104.0s
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-C7H6N2O5-50074.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 51 is plotted
max element 0.271413222674548
Task times cpu: 0.4s wall: 2.0s
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-C7H6N2O5-50074.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 52 is plotted
max element 0.236662288132944
Task times cpu: 0.4s wall: 1.8s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 504 504 5.79e+04 7419 3.70e+04 0 0 6465
number of processes/call 1.44e+00 2.44e+00 1.37e+00 0.00e+00 0.00e+00
bytes total: 6.02e+08 1.22e+08 2.84e+08 0.00e+00 0.00e+00 5.17e+04
bytes remote: 5.05e+08 8.76e+07 2.49e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 3875328 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 51
current total bytes 0 0
maximum total bytes 158856 51827288
maximum total K-bytes 159 51828
maximum total M-bytes 1 52
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 207.4s wall: 231.6s