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 = /people/bylaska/Projects/SNWC/tntjob_28591/dft-C7H6N2O5-29067-2015-11-17-20:8:15.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Projects/SNWC/tntjob_28591
scratch_dir /dev/shm/bylaska
title "swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance "
echo
start dft-pbe-C7H6N2O5-28591
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -2.916300 -0.646351 -0.076736
C -1.425430 -0.502323 -0.027472
C -0.748842 0.707214 0.075646
C 0.623024 0.828732 0.148564
C 1.358056 -0.324720 0.058941
C 0.762732 -1.562909 -0.051441
C -0.615610 -1.648058 -0.071239
O -1.245771 -2.852281 -0.156537
N 2.831589 -0.244532 0.059468
O 3.438752 -1.277664 -0.171700
O 3.348591 0.838727 0.283349
N -1.481355 1.992971 0.069712
O -1.085614 2.860713 0.833248
O -2.398082 2.108633 -0.726480
H -3.414626 0.144377 0.452328
H -3.208061 -1.592867 0.339456
H -3.263859 -0.614128 -1.098098
H 1.086056 1.780570 0.253040
H 1.373297 -2.435635 -0.121060
H -0.609004 -3.548821 -0.187807
end
basis "ao basis" cartesian print
* library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc xpbe96 cpbe96
iterations 5001
end
driver; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset dft:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.576000 2.126000 1.576000 1.576000 2.126000 1.576000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.5
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2013
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 = node182.local
program = /scratch/nwchem
date = Wed Nov 18 02:02:23 2015
compiled = Fri_Nov_13_11:58:50_2015
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27707
ga revision = 10586
input = /people/bylaska/Projects/SNWC/tntjob_28591/dft-C7H6N2O5-29067-2015-11-17-20:8:15.nw
prefix = dft-pbe-C7H6N2O5-28591.
data base = /people/bylaska/Projects/SNWC/tntjob_28591/dft-pbe-C7H6N2O5-28591.db
status = startup
nproc = 24
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Projects/SNWC/tntjob_28591
0 scratch = /dev/shm/bylaska
NWChem Input Module
-------------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
--------------------------------------------------------------------------------
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 -2.91732185 -0.65132260 -0.09021381
2 C 6.0000 -1.42645185 -0.50729460 -0.04094981
3 C 6.0000 -0.74986385 0.70224240 0.06216819
4 C 6.0000 0.62200215 0.82376040 0.13508619
5 C 6.0000 1.35703415 -0.32969160 0.04546319
6 C 6.0000 0.76171015 -1.56788060 -0.06491881
7 C 6.0000 -0.61663185 -1.65302960 -0.08471681
8 O 8.0000 -1.24679285 -2.85725260 -0.17001481
9 N 7.0000 2.83056715 -0.24950360 0.04599019
10 O 8.0000 3.43773015 -1.28263560 -0.18517781
11 O 8.0000 3.34756915 0.83375540 0.26987119
12 N 7.0000 -1.48237685 1.98799940 0.05623419
13 O 8.0000 -1.08663585 2.85574140 0.81977019
14 O 8.0000 -2.39910385 2.10366140 -0.73995781
15 H 1.0000 -3.41564785 0.13940540 0.43885019
16 H 1.0000 -3.20908285 -1.59783860 0.32597819
17 H 1.0000 -3.26488085 -0.61909960 -1.11157581
18 H 1.0000 1.08503415 1.77559840 0.23956219
19 H 1.0000 1.37227515 -2.44060660 -0.13453781
20 H 1.0000 -0.61002585 -3.55379260 -0.20128481
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 891.6210356358
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 1.49862
2 Stretch 1 15 1.07401
3 Stretch 1 16 1.07435
4 Stretch 1 17 1.07936
5 Stretch 2 3 1.38974
6 Stretch 2 7 1.40372
7 Stretch 3 4 1.37917
8 Stretch 3 12 1.47979
9 Stretch 4 5 1.37068
10 Stretch 4 18 1.06363
11 Stretch 5 6 1.37830
12 Stretch 5 9 1.47571
13 Stretch 6 7 1.38111
14 Stretch 6 19 1.06737
15 Stretch 7 8 1.36181
16 Stretch 8 20 0.94426
17 Stretch 9 10 1.22043
18 Stretch 9 11 1.22101
19 Stretch 12 13 1.22171
20 Stretch 12 14 1.21971
21 Bend 1 2 3 124.77884
22 Bend 1 2 7 119.63395
23 Bend 2 1 15 112.00188
24 Bend 2 1 16 110.00496
25 Bend 2 1 17 110.40030
26 Bend 2 3 4 124.39360
27 Bend 2 3 12 120.99216
28 Bend 2 7 6 121.66717
29 Bend 2 7 8 117.17798
30 Bend 3 2 7 115.58339
31 Bend 3 4 5 117.11725
32 Bend 3 4 18 121.13589
33 Bend 3 12 13 117.01889
34 Bend 3 12 14 117.19751
35 Bend 4 3 12 114.58522
36 Bend 4 5 6 121.97774
37 Bend 4 5 9 119.32166
38 Bend 5 4 18 121.73870
39 Bend 5 6 7 119.18256
40 Bend 5 6 19 119.51641
41 Bend 5 9 10 116.78845
42 Bend 5 9 11 118.10377
43 Bend 6 5 9 118.69402
44 Bend 6 7 8 121.14631
45 Bend 7 6 19 121.30099
46 Bend 7 8 20 110.01840
47 Bend 10 9 11 125.10714
48 Bend 13 12 14 125.73747
49 Bend 15 1 16 109.37814
50 Bend 15 1 17 107.14271
51 Bend 16 1 17 107.78393
52 Torsion 1 2 3 4 178.57590
53 Torsion 1 2 3 12 -3.49175
54 Torsion 1 2 7 6 178.88204
55 Torsion 1 2 7 8 -0.06635
56 Torsion 2 3 4 5 2.69408
57 Torsion 2 3 4 18 -178.32685
58 Torsion 2 3 12 13 140.38817
59 Torsion 2 3 12 14 -41.93865
60 Torsion 2 7 6 5 2.19637
61 Torsion 2 7 6 19 -177.72725
62 Torsion 2 7 8 20 179.45253
63 Torsion 3 2 1 15 -29.14346
64 Torsion 3 2 1 16 -151.01050
65 Torsion 3 2 1 17 90.16106
66 Torsion 3 2 7 6 -1.79457
67 Torsion 3 2 7 8 179.25704
68 Torsion 3 4 5 6 -2.26252
69 Torsion 3 4 5 9 176.79166
70 Torsion 4 3 2 7 -0.70807
71 Torsion 4 3 12 13 -41.48804
72 Torsion 4 3 12 14 136.18515
73 Torsion 4 5 6 7 -0.07041
74 Torsion 4 5 6 19 179.85460
75 Torsion 4 5 9 10 -172.05121
76 Torsion 4 5 9 11 7.67373
77 Torsion 5 4 3 12 -175.35679
78 Torsion 5 6 7 8 -178.89671
79 Torsion 6 5 4 18 178.76500
80 Torsion 6 5 9 10 7.03418
81 Torsion 6 5 9 11 -173.24088
82 Torsion 6 7 8 20 0.49831
83 Torsion 7 2 1 15 150.11354
84 Torsion 7 2 1 16 28.24650
85 Torsion 7 2 1 17 -90.58195
86 Torsion 7 2 3 12 177.22427
87 Torsion 7 6 5 9 -179.13032
88 Torsion 8 7 6 19 1.17967
89 Torsion 9 5 4 18 -2.18082
90 Torsion 9 5 6 19 0.79469
91 Torsion 12 3 4 18 3.62228
XYZ format geometry
-------------------
20
geometry
C -2.91732185 -0.65132260 -0.09021381
C -1.42645185 -0.50729460 -0.04094981
C -0.74986385 0.70224240 0.06216819
C 0.62200215 0.82376040 0.13508619
C 1.35703415 -0.32969160 0.04546319
C 0.76171015 -1.56788060 -0.06491881
C -0.61663185 -1.65302960 -0.08471681
O -1.24679285 -2.85725260 -0.17001481
N 2.83056715 -0.24950360 0.04599019
O 3.43773015 -1.28263560 -0.18517781
O 3.34756915 0.83375540 0.26987119
N -1.48237685 1.98799940 0.05623419
O -1.08663585 2.85574140 0.81977019
O -2.39910385 2.10366140 -0.73995781
H -3.41564785 0.13940540 0.43885019
H -3.20908285 -1.59783860 0.32597819
H -3.26488085 -0.61909960 -1.11157581
H 1.08503415 1.77559840 0.23956219
H 1.37227515 -2.44060660 -0.13453781
H -0.61002585 -3.55379260 -0.20128481
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83198 | 1.49862
3 C | 2 C | 2.62623 | 1.38974
4 C | 3 C | 2.60625 | 1.37917
5 C | 4 C | 2.59020 | 1.37068
6 C | 5 C | 2.60461 | 1.37830
7 C | 2 C | 2.65265 | 1.40372
7 C | 6 C | 2.60992 | 1.38111
8 O | 7 C | 2.57345 | 1.36181
9 N | 5 C | 2.78869 | 1.47571
10 O | 9 N | 2.30628 | 1.22043
11 O | 9 N | 2.30737 | 1.22101
12 N | 3 C | 2.79640 | 1.47979
13 O | 12 N | 2.30870 | 1.22171
14 O | 12 N | 2.30491 | 1.21971
15 H | 1 C | 2.02958 | 1.07401
16 H | 1 C | 2.03023 | 1.07435
17 H | 1 C | 2.03969 | 1.07936
18 H | 4 C | 2.00997 | 1.06363
19 H | 6 C | 2.01704 | 1.06737
20 H | 8 O | 1.78438 | 0.94426
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 15 H | 112.00
2 C | 1 C | 16 H | 110.00
2 C | 1 C | 17 H | 110.40
15 H | 1 C | 16 H | 109.38
15 H | 1 C | 17 H | 107.14
16 H | 1 C | 17 H | 107.78
1 C | 2 C | 3 C | 124.78
1 C | 2 C | 7 C | 119.63
3 C | 2 C | 7 C | 115.58
2 C | 3 C | 4 C | 124.39
2 C | 3 C | 12 N | 120.99
4 C | 3 C | 12 N | 114.59
3 C | 4 C | 5 C | 117.12
3 C | 4 C | 18 H | 121.14
5 C | 4 C | 18 H | 121.74
4 C | 5 C | 6 C | 121.98
4 C | 5 C | 9 N | 119.32
6 C | 5 C | 9 N | 118.69
5 C | 6 C | 7 C | 119.18
5 C | 6 C | 19 H | 119.52
7 C | 6 C | 19 H | 121.30
2 C | 7 C | 6 C | 121.67
2 C | 7 C | 8 O | 117.18
6 C | 7 C | 8 O | 121.15
7 C | 8 O | 20 H | 110.02
5 C | 9 N | 10 O | 116.79
5 C | 9 N | 11 O | 118.10
10 O | 9 N | 11 O | 125.11
3 C | 12 N | 13 O | 117.02
3 C | 12 N | 14 O | 117.20
13 O | 12 N | 14 O | 125.74
------------------------------------------------------------------------------
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
pbe96 is a nonlocal functional; adding pw91lda local functional.
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71 72 73 74 75
76 77 78 79 80
81 82 83 84 85
86 87 88 89 90
91
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.91732185 -0.65132260 -0.09021381
2 C 6.0000 -1.42645185 -0.50729460 -0.04094981
3 C 6.0000 -0.74986385 0.70224240 0.06216819
4 C 6.0000 0.62200215 0.82376040 0.13508619
5 C 6.0000 1.35703415 -0.32969160 0.04546319
6 C 6.0000 0.76171015 -1.56788060 -0.06491881
7 C 6.0000 -0.61663185 -1.65302960 -0.08471681
8 O 8.0000 -1.24679285 -2.85725260 -0.17001481
9 N 7.0000 2.83056715 -0.24950360 0.04599019
10 O 8.0000 3.43773015 -1.28263560 -0.18517781
11 O 8.0000 3.34756915 0.83375540 0.26987119
12 N 7.0000 -1.48237685 1.98799940 0.05623419
13 O 8.0000 -1.08663585 2.85574140 0.81977019
14 O 8.0000 -2.39910385 2.10366140 -0.73995781
15 H 1.0000 -3.41564785 0.13940540 0.43885019
16 H 1.0000 -3.20908285 -1.59783860 0.32597819
17 H 1.0000 -3.26488085 -0.61909960 -1.11157581
18 H 1.0000 1.08503415 1.77559840 0.23956219
19 H 1.0000 1.37227515 -2.44060660 -0.13453781
20 H 1.0000 -0.61002585 -3.55379260 -0.20128481
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 891.6210356358
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
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
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
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
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
O 6-311++G(2d,2p) 11 29 5s4p2d
N 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
O 6-311++G(2d,2p) 11 29 5s4p2d
N 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
O 0.60 49 19.0 434
N 0.65 49 17.0 434
H 0.35 45 16.0 434
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 : 3.38456E-07
Largest S eigenvalue : 5.54523E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.38D-07 9.06D-07 1.02D-06 2.67D-06 3.32D-06 5.55D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -749.18759872
Non-variational initial energy
------------------------------
Total energy = -757.448909
1-e energy = -2795.018152
2-e energy = 1145.948207
HOMO = -0.269154
LUMO = -0.086384
Time after variat. SCF: 9.4
Time prior to 1st pass: 9.4
Grid integrated density: 101.995876510529
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248400
Stack Space remaining (MW): 62.26 62256204
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.1980463698 -1.65D+03 1.60D+01 8.01D+00 20.3
Grid integrated density: 101.999874660622
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 2 -748.9764057317 5.22D+00 1.71D+00 4.41D+01 33.4
Grid integrated density: 101.999863851260
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 3 -751.6739600711 -2.70D+00 2.49D+00 1.46D+01 46.6
Grid integrated density: 101.999856506730
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 4 -752.6638119166 -9.90D-01 2.92D+00 7.70D+00 59.6
Grid integrated density: 101.999863081537
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -753.2145001809 -5.51D-01 6.58D+00 5.36D+00 72.6
d= 0,ls=0.5,diis 6 -754.4666189806 -1.25D+00 3.31D+00 3.10D+00 85.3
d= 0,ls=0.5,diis 7 -754.9795580810 -5.13D-01 1.13D+00 1.12D+00 97.6
d= 0,ls=0.5,diis 8 -755.1715840495 -1.92D-01 2.79D-01 2.68D-01 109.2
d= 0,ls=0.5,diis 9 -755.2229162878 -5.13D-02 6.74D-02 4.11D-02 120.2
Resetting Diis
d= 0,ls=0.5,diis 10 -755.2358104867 -1.29D-02 1.75D-02 1.17D-02 131.1
d= 0,ls=0.5,diis 11 -755.2399362488 -4.13D-03 5.18D-03 4.60D-03 142.1
d= 0,ls=0.5,diis 12 -755.2413443819 -1.41D-03 1.95D-03 3.18D-03 153.1
d= 0,ls=0.5,diis 13 -755.2420410653 -6.97D-04 9.06D-04 4.41D-04 164.0
d= 0,ls=0.5,diis 14 -755.2422447199 -2.04D-04 4.67D-04 2.61D-04 175.0
d= 0,ls=0.5,diis 15 -755.2423376406 -9.29D-05 2.54D-04 8.69D-05 186.0
d= 0,ls=0.5,diis 16 -755.2423763615 -3.87D-05 1.42D-04 3.37D-05 196.9
d= 0,ls=0.5,diis 17 -755.2423933133 -1.70D-05 8.08D-05 1.54D-05 207.9
d= 0,ls=0.5,diis 18 -755.2424013335 -8.02D-06 4.64D-05 8.31D-06 218.9
d= 0,ls=0.5,diis 19 -755.2424054611 -4.13D-06 2.70D-05 3.79D-06 229.9
d= 0,ls=0.5,diis 20 -755.2424075620 -2.10D-06 1.58D-05 2.25D-06 240.8
d= 0,ls=0.5,diis 21 -755.2424087414 -1.18D-06 9.43D-06 1.27D-06 251.8
d= 0,ls=0.5,diis 22 -755.2424094050 -6.64D-07 5.70D-06 8.02D-07 262.8
Total DFT energy = -755.242409790155
One electron energy = -2800.127683665842
Coulomb energy = 1249.413970899581
Exchange-Corr. energy = -96.149732659658
Nuclear repulsion energy = 891.621035635764
Numeric. integr. density = 101.999953907966
Total iterative time = 264.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.904231D+00
MO Center= -2.9D+00, -6.5D-01, -9.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565795 1 C s 2 0.450658 1 C s
Vector 15 Occ=2.000000D+00 E=-1.163519D+00
MO Center= -1.6D+00, 2.2D+00, 4.0D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.393420 12 N s 383 0.265858 14 O s
354 0.260463 13 O s 329 0.152871 12 N s
Vector 16 Occ=2.000000D+00 E=-1.160973D+00
MO Center= 3.1D+00, -2.4D-01, 4.2D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.394053 9 N s 267 0.263812 10 O s
296 0.260317 11 O s
Vector 17 Occ=2.000000D+00 E=-1.027657D+00
MO Center= -1.0D+00, -2.7D+00, -1.6D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.500993 8 O s 213 0.339822 8 O s
205 -0.169662 8 O s
Vector 18 Occ=2.000000D+00 E=-9.989419D-01
MO Center= -1.6D+00, 2.3D+00, 5.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.356428 13 O s 383 -0.353257 14 O s
358 0.230461 13 O s 387 -0.229689 14 O s
328 0.154328 12 N pz
Vector 19 Occ=2.000000D+00 E=-9.954257D-01
MO Center= 3.2D+00, -2.3D-01, 4.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.353690 11 O s 267 0.349787 10 O s
300 -0.248632 11 O s 271 0.246994 10 O s
240 -0.211265 9 N py
Vector 20 Occ=2.000000D+00 E=-8.549579D-01
MO Center= 3.3D-02, -1.6D-01, 2.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.241131 3 C s 122 0.230119 5 C s
93 0.205756 4 C s 35 0.184595 2 C s
151 0.168094 6 C s
Vector 21 Occ=2.000000D+00 E=-7.860018D-01
MO Center= 2.2D-01, -6.9D-02, 1.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.271342 5 C s 64 -0.213217 3 C s
35 -0.200669 2 C s 151 0.156224 6 C s
Vector 22 Occ=2.000000D+00 E=-7.522829D-01
MO Center= -6.4D-01, -2.5D-01, -4.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.253042 7 C s 93 -0.190740 4 C s
35 0.181140 2 C s 64 -0.175513 3 C s
151 0.150467 6 C s
Vector 23 Occ=2.000000D+00 E=-7.044726D-01
MO Center= -2.8D-01, -6.8D-01, -3.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268439 1 C s 151 -0.200479 6 C s
14 0.190603 1 C s 238 0.164029 9 N s
Vector 24 Occ=2.000000D+00 E=-6.711374D-01
MO Center= 4.8D-02, 5.6D-01, 3.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.288307 4 C s 325 -0.212426 12 N s
151 -0.177228 6 C s
Vector 25 Occ=2.000000D+00 E=-6.345734D-01
MO Center= -7.8D-01, -1.0D+00, -6.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.281010 1 C s 151 0.185485 6 C s
238 -0.167726 9 N s 180 -0.163813 7 C s
Vector 26 Occ=2.000000D+00 E=-6.069127D-01
MO Center= -9.4D-01, -8.6D-01, -3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.205557 8 O py 35 -0.171727 2 C s
180 0.159217 7 C s
Vector 27 Occ=2.000000D+00 E=-5.518377D-01
MO Center= 3.1D-01, 3.7D-01, -2.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -0.205115 9 N s 325 0.198251 12 N s
122 0.196706 5 C s 387 -0.181208 14 O s
383 -0.173772 14 O s 267 0.155458 10 O s
271 0.153160 10 O s 296 0.153446 11 O s
300 0.150018 11 O s
Vector 28 Occ=2.000000D+00 E=-5.343273D-01
MO Center= 3.2D-01, 4.1D-01, 2.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.239273 1 C s 325 -0.178194 12 N s
300 0.175282 11 O s 44 0.172760 2 C px
296 0.173487 11 O s 358 0.172904 13 O s
354 0.170154 13 O s 383 0.164645 14 O s
387 0.165050 14 O s 238 -0.158083 9 N s
Vector 29 Occ=2.000000D+00 E=-5.198500D-01
MO Center= 6.4D-02, 1.7D-01, 3.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.286387 1 C s 44 0.202679 2 C px
Vector 30 Occ=2.000000D+00 E=-5.138053D-01
MO Center= 3.1D-01, 2.7D-01, 5.6D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.142684 12 N pz 239 0.140317 9 N px
Vector 31 Occ=2.000000D+00 E=-5.071467D-01
MO Center= 2.7D+00, -2.5D-01, 5.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.324946 9 N pz 237 0.211119 9 N pz
245 0.200285 9 N pz 299 0.165508 11 O pz
270 0.156700 10 O pz
Vector 32 Occ=2.000000D+00 E=-4.921469D-01
MO Center= -1.4D-01, 6.7D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -0.155905 13 O s
Vector 33 Occ=2.000000D+00 E=-4.854684D-01
MO Center= -1.4D+00, 1.2D+00, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.227972 14 O s 328 0.198638 12 N pz
383 0.198142 14 O s 14 0.193044 1 C s
384 -0.176727 14 O px 358 -0.171064 13 O s
356 -0.156802 13 O py
Vector 34 Occ=2.000000D+00 E=-4.747738D-01
MO Center= 1.8D+00, 3.6D-01, 5.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.209175 10 O s 240 0.204102 9 N py
300 -0.199415 11 O s 267 0.172043 10 O s
296 -0.157649 11 O s
Vector 35 Occ=2.000000D+00 E=-4.677963D-01
MO Center= 3.3D-01, -4.0D-01, 3.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -0.147057 11 O s 35 0.138295 2 C s
Vector 36 Occ=2.000000D+00 E=-4.568440D-01
MO Center= -4.2D-01, 3.9D-01, 2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.145191 4 C px 326 0.136858 12 N px
Vector 37 Occ=2.000000D+00 E=-4.285893D-01
MO Center= -1.3D+00, -1.1D+00, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.183375 7 C pz 212 0.175135 8 O pz
38 0.154856 2 C pz 9 0.150643 1 C pz
216 0.150624 8 O pz
Vector 38 Occ=2.000000D+00 E=-4.006060D-01
MO Center= -3.2D-01, -2.1D-01, 6.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.195227 4 C py
Vector 39 Occ=2.000000D+00 E=-3.942572D-01
MO Center= -1.1D+00, -1.4D+00, -7.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.230134 8 O px 214 0.189512 8 O px
40 -0.165613 2 C px 36 -0.162537 2 C px
206 0.160290 8 O px 7 0.151134 1 C px
Vector 40 Occ=2.000000D+00 E=-3.849801D-01
MO Center= -2.0D+00, -1.2D+00, -2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.232970 1 C pz 428 -0.195021 17 H s
212 -0.189753 8 O pz 5 0.165371 1 C pz
216 -0.161195 8 O pz
Vector 41 Occ=2.000000D+00 E=-3.679949D-01
MO Center= -1.7D+00, -8.4D-01, 1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.171063 1 C py 408 0.167940 15 H s
181 -0.161455 7 C px
Vector 42 Occ=2.000000D+00 E=-3.590203D-01
MO Center= -1.3D+00, -1.3D+00, -2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.234823 8 O px 214 0.183696 8 O px
206 0.163719 8 O px 213 -0.153020 8 O s
Vector 43 Occ=2.000000D+00 E=-3.535689D-01
MO Center= -1.5D-01, -5.9D-01, -1.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.222919 8 O pz 216 0.195915 8 O pz
96 -0.185316 4 C pz 125 -0.170187 5 C pz
67 -0.160460 3 C pz 208 0.151911 8 O pz
Vector 44 Occ=2.000000D+00 E=-3.011042D-01
MO Center= -1.7D+00, 2.4D+00, 5.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.225437 1 C s 386 -0.220879 14 O pz
357 0.218820 13 O pz 74 0.215881 3 C py
355 -0.216715 13 O px 384 0.201192 14 O px
44 0.198815 2 C px 390 -0.198643 14 O pz
359 -0.191383 13 O px 361 0.191090 13 O pz
Vector 45 Occ=2.000000D+00 E=-2.995534D-01
MO Center= 3.1D+00, -1.4D-01, 5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -0.314371 11 O pz 270 0.288111 10 O pz
303 -0.274087 11 O pz 274 0.252170 10 O pz
295 -0.214790 11 O pz 266 0.197036 10 O pz
14 0.168474 1 C s
Vector 46 Occ=2.000000D+00 E=-2.898502D-01
MO Center= -7.6D-02, 3.0D-01, 6.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.176378 3 C pz 355 0.170243 13 O px
125 -0.168879 5 C pz 154 -0.167582 6 C pz
Vector 47 Occ=2.000000D+00 E=-2.879152D-01
MO Center= 9.2D-01, 7.2D-01, -5.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.250947 1 C s 268 -0.217655 10 O px
385 -0.203052 14 O py 297 -0.201036 11 O px
44 0.199154 2 C px 272 -0.193903 10 O px
389 -0.183291 14 O py 301 -0.178119 11 O px
264 -0.153207 10 O px
Vector 48 Occ=2.000000D+00 E=-2.787727D-01
MO Center= 5.0D-01, 1.1D+00, 6.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.241511 1 C s 297 -0.196710 11 O px
356 0.186367 13 O py 385 0.183405 14 O py
268 -0.181302 10 O px 301 -0.175680 11 O px
389 0.167396 14 O py 272 -0.162047 10 O px
360 0.162020 13 O py 44 0.158475 2 C px
Vector 49 Occ=2.000000D+00 E=-2.640473D-01
MO Center= 2.6D+00, 8.3D-02, 6.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.250040 11 O px 301 0.236709 11 O px
268 -0.210835 10 O px 272 -0.202938 10 O px
269 -0.197655 10 O py 14 -0.193453 1 C s
298 -0.181509 11 O py 293 0.170735 11 O px
273 -0.163893 10 O py
Vector 50 Occ=2.000000D+00 E=-2.589369D-01
MO Center= -7.4D-01, 1.1D+00, -4.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.238276 14 O py 389 0.225538 14 O py
381 0.163863 14 O py 355 0.156164 13 O px
Vector 51 Occ=2.000000D+00 E=-2.476786D-01
MO Center= -3.3D-01, -8.0D-01, -3.7D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.229101 8 O pz 216 0.215139 8 O pz
96 0.199452 4 C pz 183 -0.179173 7 C pz
100 0.165384 4 C pz 154 -0.157556 6 C pz
208 0.156520 8 O pz 187 -0.155290 7 C pz
Vector 52 Occ=0.000000D+00 E=-1.423133D-01
MO Center= 1.1D+00, 3.8D-03, 1.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.247651 9 N pz 241 0.233134 9 N pz
303 -0.202422 11 O pz 274 -0.192827 10 O pz
299 -0.192577 11 O pz 42 0.178844 2 C pz
158 -0.178893 6 C pz 270 -0.179198 10 O pz
38 0.172269 2 C pz 162 -0.161252 6 C pz
Vector 53 Occ=0.000000D+00 E=-1.331941D-01
MO Center= -2.6D-01, 1.4D+00, 4.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.285063 1 C s 332 -0.218542 12 N pz
330 0.201382 12 N px 328 -0.198435 12 N pz
44 0.188822 2 C px 326 0.182481 12 N px
245 -0.180212 9 N pz 390 0.166832 14 O pz
100 0.164941 4 C pz 241 -0.164898 9 N pz
Vector 54 Occ=0.000000D+00 E=-6.903174D-02
MO Center= -3.4D-01, -1.1D-01, 2.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.661138 1 C s 75 0.353314 3 C pz
187 -0.340378 7 C pz 43 -0.318097 2 C s
71 0.316265 3 C pz 162 0.313221 6 C pz
44 0.302738 2 C px 130 -0.258807 5 C s
158 0.259527 6 C pz 100 -0.250280 4 C pz
Vector 55 Occ=0.000000D+00 E=-5.451914D-02
MO Center= 5.2D-01, -3.6D-01, -7.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.388990 2 C pz 129 0.344301 5 C pz
133 0.307614 5 C pz 42 0.301834 2 C pz
245 -0.267311 9 N pz 75 -0.264065 3 C pz
125 0.251003 5 C pz 187 -0.239877 7 C pz
241 -0.232980 9 N pz 38 0.216860 2 C pz
Vector 56 Occ=0.000000D+00 E=-4.440784D-02
MO Center= -3.6D-01, -3.5D+00, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.274740 1 C s 450 -1.055463 19 H s
460 -0.875370 20 H s 160 0.736226 6 C px
459 -0.613734 20 H s 131 -0.531411 5 C px
44 0.502964 2 C px 333 0.498017 12 N s
246 0.446402 9 N s 161 -0.439859 6 C py
Vector 57 Occ=0.000000D+00 E=-1.599706D-02
MO Center= -2.1D+00, -1.1D+00, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.890744 1 C s 43 -2.419712 2 C s
130 -2.113820 5 C s 246 1.474978 9 N s
430 -1.269507 17 H s 44 1.260229 2 C px
333 1.032114 12 N s 450 0.996101 19 H s
410 -0.983553 15 H s 102 0.861575 4 C px
Vector 58 Occ=0.000000D+00 E=-7.342927D-03
MO Center= 8.9D-01, -4.7D-02, 1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.455861 18 H s 131 2.108333 5 C px
450 2.053844 19 H s 103 -1.732858 4 C py
246 -1.729771 9 N s 160 -1.527482 6 C px
102 -1.388466 4 C px 74 0.933329 3 C py
460 -0.854317 20 H s 161 0.755194 6 C py
Vector 59 Occ=0.000000D+00 E= 1.107177D-02
MO Center= -1.0D+00, 1.7D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.447406 1 C s 246 -3.512850 9 N s
333 -2.854865 12 N s 131 2.380873 5 C px
410 -2.048139 15 H s 161 1.871733 6 C py
72 1.466549 3 C s 190 -1.240762 7 C py
362 1.211232 13 O s 188 1.160849 7 C s
Vector 60 Occ=0.000000D+00 E= 1.665366D-02
MO Center= -2.2D+00, -1.0D+00, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 3.236442 17 H s 14 -2.811226 1 C s
420 -2.335031 16 H s 131 -1.364466 5 C px
246 1.330083 9 N s 17 1.142967 1 C pz
43 1.016977 2 C s 15 -1.010518 1 C px
73 -1.011649 3 C px 189 -0.958867 7 C px
Vector 61 Occ=0.000000D+00 E= 1.994900D-02
MO Center= 5.4D-01, -8.3D-01, -5.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.979258 1 C s 450 -4.372381 19 H s
103 -3.229415 4 C py 440 3.146623 18 H s
74 2.860360 3 C py 161 -2.451098 6 C py
43 -1.964130 2 C s 44 1.879588 2 C px
160 1.862513 6 C px 45 -1.640058 2 C py
Vector 62 Occ=0.000000D+00 E= 2.740814D-02
MO Center= -2.2D+00, -5.7D-01, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 3.467884 16 H s 410 -2.477167 15 H s
14 -1.649725 1 C s 440 1.638408 18 H s
333 1.611354 12 N s 16 1.496612 1 C py
131 1.495950 5 C px 74 -1.287248 3 C py
102 -1.093021 4 C px 73 1.085605 3 C px
Vector 63 Occ=0.000000D+00 E= 3.502064D-02
MO Center= -3.8D-01, -8.5D-01, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.958401 1 C s 44 2.830642 2 C px
43 -2.501484 2 C s 130 -2.156390 5 C s
430 2.146725 17 H s 410 -1.479634 15 H s
162 1.392979 6 C pz 102 1.203733 4 C px
420 -1.181690 16 H s 133 -1.161750 5 C pz
Vector 64 Occ=0.000000D+00 E= 4.430892D-02
MO Center= -1.3D+00, -4.8D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.289292 1 C s 43 -4.153737 2 C s
130 -3.242406 5 C s 44 3.143551 2 C px
74 2.860825 3 C py 15 2.559338 1 C px
131 -2.567045 5 C px 246 2.256253 9 N s
410 -2.266407 15 H s 420 2.227616 16 H s
Vector 65 Occ=0.000000D+00 E= 5.596520D-02
MO Center= -8.2D-01, -4.1D-01, -7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.279188 1 C s 44 6.078526 2 C px
43 -5.849701 2 C s 130 -4.503128 5 C s
15 3.932670 1 C px 410 2.328446 15 H s
102 2.297157 4 C px 161 2.233336 6 C py
131 2.134535 5 C px 73 2.095557 3 C px
Vector 66 Occ=0.000000D+00 E= 6.000911D-02
MO Center= -4.1D-01, -1.0D+00, -2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.180454 3 C py 14 3.880925 1 C s
190 3.612090 7 C py 246 -3.178795 9 N s
131 2.926997 5 C px 44 2.805686 2 C px
460 2.814678 20 H s 440 -2.756314 18 H s
43 -2.088907 2 C s 217 1.702945 8 O s
Vector 67 Occ=0.000000D+00 E= 6.282669D-02
MO Center= 1.8D-01, -9.8D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.210617 3 C py 450 3.291601 19 H s
333 -3.253936 12 N s 73 -2.867736 3 C px
190 2.628343 7 C py 131 -2.081837 5 C px
43 -1.905783 2 C s 217 1.761079 8 O s
161 1.622764 6 C py 130 -1.493844 5 C s
Vector 68 Occ=0.000000D+00 E= 7.283044D-02
MO Center= -4.7D-02, -6.2D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.244848 1 C s 43 -8.437831 2 C s
130 -6.878604 5 C s 44 5.836987 2 C px
15 4.099422 1 C px 74 3.713831 3 C py
246 3.350917 9 N s 333 -3.316400 12 N s
101 -2.768534 4 C s 190 2.588818 7 C py
Vector 69 Occ=0.000000D+00 E= 7.537653D-02
MO Center= 3.0D-01, -3.1D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.015250 1 C s 44 10.123526 2 C px
43 -8.524216 2 C s 130 -7.135666 5 C s
15 4.252885 1 C px 72 3.377606 3 C s
102 3.386368 4 C px 74 3.284167 3 C py
450 -2.962836 19 H s 246 2.269008 9 N s
Vector 70 Occ=0.000000D+00 E= 7.943711D-02
MO Center= -7.8D-01, -1.6D+00, -5.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.988499 1 C s 43 -8.499060 2 C s
44 7.979570 2 C px 130 -6.547966 5 C s
190 -5.835967 7 C py 333 3.932261 12 N s
15 3.671974 1 C px 45 3.266969 2 C py
460 -3.252333 20 H s 246 3.003995 9 N s
Vector 71 Occ=0.000000D+00 E= 8.001491D-02
MO Center= -1.6D-01, -5.8D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.867276 1 C s 43 -4.626923 2 C s
450 4.383418 19 H s 130 -3.637986 5 C s
161 3.601680 6 C py 333 3.401023 12 N s
74 -2.763185 3 C py 101 -2.695975 4 C s
73 2.537827 3 C px 46 -2.430980 2 C pz
Vector 72 Occ=0.000000D+00 E= 8.882740D-02
MO Center= -8.1D-01, -2.5D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.996981 1 C py 162 -2.349379 6 C pz
410 -2.322579 15 H s 333 2.301046 12 N s
420 2.047755 16 H s 103 -1.989417 4 C py
391 -1.937513 14 O s 191 1.867861 7 C pz
131 1.434802 5 C px 440 1.428495 18 H s
Vector 73 Occ=0.000000D+00 E= 9.471126D-02
MO Center= -4.7D-01, -3.3D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.195794 3 C pz 73 -2.823891 3 C px
420 -2.717089 16 H s 440 -2.584085 18 H s
14 -2.515644 1 C s 15 -2.488581 1 C px
43 2.261180 2 C s 161 2.260791 6 C py
450 2.026725 19 H s 103 2.003521 4 C py
Vector 74 Occ=0.000000D+00 E= 9.794003D-02
MO Center= -2.0D-02, 6.2D-04, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.711853 4 C py 440 -4.118393 18 H s
161 3.752954 6 C py 450 3.406034 19 H s
246 3.223723 9 N s 333 -3.160672 12 N s
14 3.038424 1 C s 362 2.612509 13 O s
410 -2.474408 15 H s 133 1.880404 5 C pz
Vector 75 Occ=0.000000D+00 E= 1.076342D-01
MO Center= -4.7D-01, -1.0D+00, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.008947 2 C px 14 6.901129 1 C s
160 5.823520 6 C px 131 -4.553928 5 C px
43 -4.304339 2 C s 246 4.190689 9 N s
450 -3.973985 19 H s 130 -3.882284 5 C s
189 -3.353314 7 C px 102 2.982930 4 C px
Vector 76 Occ=0.000000D+00 E= 1.082841D-01
MO Center= -1.6D-01, 4.1D-01, 9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.736906 1 C s 44 13.391424 2 C px
43 -12.740836 2 C s 130 -10.710553 5 C s
102 7.981494 4 C px 15 5.852692 1 C px
160 3.678357 6 C px 72 3.545350 3 C s
440 -2.808154 18 H s 45 2.164116 2 C py
Vector 77 Occ=0.000000D+00 E= 1.138413D-01
MO Center= -1.4D+00, 2.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.328451 1 C s 362 -4.233880 13 O s
43 -3.518376 2 C s 130 -3.016113 5 C s
430 -2.997111 17 H s 336 2.960674 12 N pz
133 -2.840173 5 C pz 333 2.814855 12 N s
104 2.627191 4 C pz 391 2.409303 14 O s
Vector 78 Occ=0.000000D+00 E= 1.172352D-01
MO Center= -1.2D+00, -3.2D-01, -1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.475056 1 C s 103 -4.179174 4 C py
43 -3.822150 2 C s 440 3.490989 18 H s
130 -3.378581 5 C s 391 -3.172027 14 O s
430 -3.018113 17 H s 410 -2.630237 15 H s
190 2.448143 7 C py 333 2.440059 12 N s
Vector 79 Occ=0.000000D+00 E= 1.223886D-01
MO Center= 6.0D-01, -9.6D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 7.833456 19 H s 14 -6.453544 1 C s
160 -6.147750 6 C px 333 -5.409831 12 N s
74 5.108962 3 C py 44 -4.219939 2 C px
73 -3.526498 3 C px 362 3.477667 13 O s
103 -3.437831 4 C py 161 2.989348 6 C py
Vector 80 Occ=0.000000D+00 E= 1.319018D-01
MO Center= 1.1D+00, -3.5D-01, -2.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.519712 1 C s 246 -16.333884 9 N s
43 -14.000567 2 C s 131 12.976964 5 C px
130 -11.270014 5 C s 44 10.926276 2 C px
15 7.877892 1 C px 73 7.032397 3 C px
275 5.593520 10 O s 304 5.102464 11 O s
Vector 81 Occ=0.000000D+00 E= 1.347737D-01
MO Center= -2.1D-01, 8.2D-01, 2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 8.394245 18 H s 103 -7.346085 4 C py
14 -7.150238 1 C s 44 -5.408514 2 C px
102 -5.344237 4 C px 45 -5.119770 2 C py
16 4.426422 1 C py 333 -4.220798 12 N s
420 4.197861 16 H s 161 -3.861600 6 C py
Vector 82 Occ=0.000000D+00 E= 1.369935D-01
MO Center= -2.2D+00, -8.1D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.251262 16 H s 410 -5.580098 15 H s
16 3.830801 1 C py 333 3.742078 12 N s
304 -3.169621 11 O s 248 2.934416 9 N py
14 2.805802 1 C s 103 2.148120 4 C py
440 -1.995160 18 H s 132 -1.969887 5 C py
Vector 83 Occ=0.000000D+00 E= 1.390024D-01
MO Center= -2.2D+00, -6.6D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.139006 2 C px 430 6.878960 17 H s
73 -6.379789 3 C px 17 6.294720 1 C pz
131 -6.047001 5 C px 410 -5.960698 15 H s
420 -5.417120 16 H s 189 -5.295673 7 C px
102 5.081763 4 C px 246 4.799290 9 N s
Vector 84 Occ=0.000000D+00 E= 1.439380D-01
MO Center= -7.2D-01, -5.7D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 5.505058 16 H s 191 -4.467737 7 C pz
16 3.866461 1 C py 162 3.470455 6 C pz
46 3.133467 2 C pz 131 2.491493 5 C px
430 -2.347247 17 H s 73 2.170880 3 C px
160 -2.178307 6 C px 103 2.135010 4 C py
Vector 85 Occ=0.000000D+00 E= 1.484824D-01
MO Center= -4.0D-01, -4.4D-02, -5.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.461372 1 C s 44 10.473405 2 C px
43 -9.083708 2 C s 130 -8.316011 5 C s
190 6.677425 7 C py 161 -6.549060 6 C py
74 6.381100 3 C py 103 -6.071430 4 C py
102 5.561268 4 C px 246 4.806274 9 N s
Vector 86 Occ=0.000000D+00 E= 1.527543D-01
MO Center= 1.1D-01, 6.7D-01, 2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.711956 2 C px 14 6.602176 1 C s
333 -6.259095 12 N s 391 6.266731 14 O s
43 -4.810647 2 C s 74 4.683323 3 C py
73 -4.591432 3 C px 102 4.423566 4 C px
103 -4.055779 4 C py 130 -4.066388 5 C s
Vector 87 Occ=0.000000D+00 E= 1.589255D-01
MO Center= -3.7D-01, -3.1D-01, 2.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.827231 1 C s 44 10.140819 2 C px
43 -7.494542 2 C s 74 6.461984 3 C py
130 -6.342496 5 C s 333 -5.808365 12 N s
246 -5.038263 9 N s 72 4.948014 3 C s
131 3.806736 5 C px 440 -3.539711 18 H s
Vector 88 Occ=0.000000D+00 E= 1.613824D-01
MO Center= -9.5D-01, 3.2D-01, -2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.615419 1 C s 333 -10.875053 12 N s
43 -8.648392 2 C s 44 7.511863 2 C px
74 7.142989 3 C py 130 -6.857386 5 C s
15 5.682799 1 C px 362 4.375689 13 O s
189 4.140939 7 C px 246 -3.705724 9 N s
Vector 89 Occ=0.000000D+00 E= 1.676794D-01
MO Center= -3.4D-01, -1.1D+00, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 9.384483 2 C pz 75 -8.380755 3 C pz
190 -7.128130 7 C py 14 -6.584884 1 C s
74 -6.327456 3 C py 161 5.801733 6 C py
246 -5.685827 9 N s 45 5.638968 2 C py
191 -5.108928 7 C pz 275 5.079257 10 O s
Vector 90 Occ=0.000000D+00 E= 1.708957D-01
MO Center= -7.7D-01, 3.3D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.589997 12 N s 46 8.368948 2 C pz
14 8.241672 1 C s 246 8.177493 9 N s
75 -7.878067 3 C pz 43 -7.664898 2 C s
73 7.569981 3 C px 15 5.617340 1 C px
362 -4.878260 13 O s 130 -4.723839 5 C s
Vector 91 Occ=0.000000D+00 E= 1.772626D-01
MO Center= 4.5D-01, -3.9D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.793118 1 C s 246 16.120633 9 N s
43 -15.510979 2 C s 44 11.376441 2 C px
130 -11.003725 5 C s 131 -9.434734 5 C px
190 -7.379505 7 C py 15 6.335822 1 C px
102 5.645757 4 C px 161 5.654793 6 C py
Vector 92 Occ=0.000000D+00 E= 1.782385D-01
MO Center= -3.2D-01, -4.6D-01, -4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.542913 1 C s 43 -24.490288 2 C s
44 22.567638 2 C px 130 -18.971588 5 C s
74 13.424022 3 C py 333 -12.732834 12 N s
102 11.842322 4 C px 15 11.189298 1 C px
275 -7.147568 10 O s 246 6.653367 9 N s
Vector 93 Occ=0.000000D+00 E= 1.856575D-01
MO Center= -3.3D-01, 1.3D-02, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.404230 1 C s 43 -16.724448 2 C s
44 16.628769 2 C px 333 14.436252 12 N s
130 -14.094366 5 C s 73 10.380832 3 C px
74 -10.124937 3 C py 190 -8.525985 7 C py
15 8.002333 1 C px 45 7.350940 2 C py
Vector 94 Occ=0.000000D+00 E= 1.883968D-01
MO Center= 1.9D-01, -2.1D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.809809 12 N s 248 -5.670492 9 N py
74 -5.336124 3 C py 304 4.668361 11 O s
275 -3.606855 10 O s 14 -3.384820 1 C s
391 -3.069993 14 O s 160 -2.755564 6 C px
190 -2.590904 7 C py 102 2.502905 4 C px
Vector 95 Occ=0.000000D+00 E= 1.917053D-01
MO Center= 6.9D-01, 8.9D-02, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.849526 1 C s 44 11.910590 2 C px
246 -10.869396 9 N s 131 7.162579 5 C px
130 -6.289010 5 C s 43 -6.222383 2 C s
75 -5.786441 3 C pz 45 4.571734 2 C py
336 4.537678 12 N pz 391 4.425950 14 O s
Vector 96 Occ=0.000000D+00 E= 2.025191D-01
MO Center= -7.2D-01, 6.4D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.984243 5 C px 246 -6.484767 9 N s
74 -5.368305 3 C py 333 5.153632 12 N s
191 3.640089 7 C pz 14 3.559436 1 C s
16 -3.302284 1 C py 44 3.254156 2 C px
46 -3.173861 2 C pz 162 -3.052713 6 C pz
Vector 97 Occ=0.000000D+00 E= 2.076172D-01
MO Center= -3.7D-01, -1.9D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.464959 1 C s 43 -11.299709 2 C s
44 8.788309 2 C px 130 -8.799691 5 C s
333 8.225066 12 N s 15 6.232045 1 C px
73 6.207510 3 C px 102 4.444198 4 C px
246 -3.962889 9 N s 189 3.537673 7 C px
Vector 98 Occ=0.000000D+00 E= 2.141016D-01
MO Center= 5.2D-01, -8.3D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.840075 1 C s 44 22.602883 2 C px
246 -16.985497 9 N s 43 -16.866360 2 C s
130 -15.955852 5 C s 131 15.151188 5 C px
74 12.067644 3 C py 190 10.930316 7 C py
15 9.050126 1 C px 45 -6.841772 2 C py
Vector 99 Occ=0.000000D+00 E= 2.213466D-01
MO Center= 5.0D-02, -1.0D+00, -1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.301925 1 C s 74 -15.385897 3 C py
333 13.553668 12 N s 73 13.173441 3 C px
131 12.234005 5 C px 44 10.360425 2 C px
45 8.445372 2 C py 246 -7.869112 9 N s
450 -7.848399 19 H s 130 -7.751140 5 C s
Vector 100 Occ=0.000000D+00 E= 2.290396D-01
MO Center= -6.2D-01, 3.9D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 40.028045 1 C s 43 -19.890438 2 C s
44 16.978877 2 C px 130 -16.176205 5 C s
15 9.931269 1 C px 102 6.657450 4 C px
45 6.306688 2 C py 101 -5.658789 4 C s
334 5.272982 12 N px 391 4.461264 14 O s
Vector 101 Occ=0.000000D+00 E= 2.341716D-01
MO Center= 2.5D-01, -3.1D-01, -6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.784324 1 C s 44 16.254331 2 C px
43 -12.528313 2 C s 130 -11.748565 5 C s
15 6.335995 1 C px 246 5.715345 9 N s
102 4.848757 4 C px 160 4.839966 6 C px
161 -4.686805 6 C py 74 4.259114 3 C py
Vector 102 Occ=0.000000D+00 E= 2.381749D-01
MO Center= 6.0D-01, -8.4D-02, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.783113 1 C s 73 6.536677 3 C px
102 -6.215591 4 C px 131 5.574298 5 C px
103 5.391573 4 C py 333 -4.913389 12 N s
161 4.675740 6 C py 334 -4.429980 12 N px
190 -4.066898 7 C py 160 -3.487741 6 C px
Vector 103 Occ=0.000000D+00 E= 2.458752D-01
MO Center= 3.2D-01, 7.9D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.006671 1 C s 102 5.980356 4 C px
44 5.894778 2 C px 246 -5.624780 9 N s
46 4.431252 2 C pz 189 4.384620 7 C px
440 -3.918894 18 H s 131 3.663673 5 C px
15 3.229603 1 C px 43 -3.245472 2 C s
Vector 104 Occ=0.000000D+00 E= 2.493741D-01
MO Center= 9.9D-02, -2.5D-01, 4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.336414 1 C s 43 -27.469592 2 C s
44 27.145109 2 C px 130 -21.980567 5 C s
15 10.006558 1 C px 101 -9.445219 4 C s
102 6.047578 4 C px 103 -5.943555 4 C py
184 -5.568324 7 C s 161 5.220550 6 C py
Vector 105 Occ=0.000000D+00 E= 2.571300D-01
MO Center= 1.1D-01, 1.9D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.182430 1 C s 43 -10.786377 2 C s
73 8.480007 3 C px 103 -7.703544 4 C py
130 -7.557730 5 C s 131 7.590395 5 C px
160 -7.372470 6 C px 189 6.561139 7 C px
440 6.307534 18 H s 102 -5.612088 4 C px
Vector 106 Occ=0.000000D+00 E= 2.587990D-01
MO Center= 4.0D-01, 1.6D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.652587 1 C s 43 -9.898503 2 C s
130 -8.477567 5 C s 44 8.369040 2 C px
131 6.637866 5 C px 248 6.280728 9 N py
15 5.162840 1 C px 73 4.942144 3 C px
275 4.673377 10 O s 46 4.280720 2 C pz
Vector 107 Occ=0.000000D+00 E= 2.649471D-01
MO Center= -5.9D-01, -2.5D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.238548 1 C s 44 27.585070 2 C px
43 -24.965541 2 C s 130 -22.266007 5 C s
15 10.728522 1 C px 102 10.070319 4 C px
131 7.554113 5 C px 333 7.127532 12 N s
101 -6.962237 4 C s 248 -6.656844 9 N py
Vector 108 Occ=0.000000D+00 E= 2.756383D-01
MO Center= 4.5D-01, 3.8D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.081792 1 C s 336 7.058779 12 N pz
391 5.249170 14 O s 450 -5.198291 19 H s
333 -4.891335 12 N s 75 -4.466480 3 C pz
248 4.462478 9 N py 160 4.365620 6 C px
44 4.321970 2 C px 161 -3.575066 6 C py
Vector 109 Occ=0.000000D+00 E= 2.770421D-01
MO Center= 5.5D-01, -6.0D-01, 3.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.341960 4 C py 161 12.074726 6 C py
248 11.982528 9 N py 132 -10.351740 5 C py
14 9.701572 1 C s 43 -6.970111 2 C s
304 -6.951137 11 O s 44 6.621143 2 C px
275 6.439233 10 O s 130 -5.965129 5 C s
Vector 110 Occ=0.000000D+00 E= 2.857518D-01
MO Center= 9.8D-01, -3.1D-02, -5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 8.600940 2 C py 103 8.354067 4 C py
74 -7.540449 3 C py 190 -5.723944 7 C py
161 5.658912 6 C py 248 -4.697336 9 N py
440 -4.503842 18 H s 275 -3.796865 10 O s
304 3.649997 11 O s 336 3.640204 12 N pz
Vector 111 Occ=0.000000D+00 E= 2.878648D-01
MO Center= -6.5D-01, -4.8D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.854195 1 C s 44 13.486490 2 C px
333 -12.171001 12 N s 130 -8.945000 5 C s
43 -8.025268 2 C s 72 6.577229 3 C s
246 5.404444 9 N s 45 4.895865 2 C py
102 4.312841 4 C px 362 4.279846 13 O s
Vector 112 Occ=0.000000D+00 E= 2.911777D-01
MO Center= -4.4D-01, 7.4D-01, 5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.255332 1 C s 333 -7.982408 12 N s
103 7.852208 4 C py 440 -6.080917 18 H s
102 6.007345 4 C px 44 5.359822 2 C px
130 -5.267875 5 C s 161 5.109739 6 C py
335 5.019296 12 N py 45 4.971787 2 C py
Vector 113 Occ=0.000000D+00 E= 2.955029D-01
MO Center= 1.3D+00, -8.2D-02, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.866531 2 C px 249 -5.570391 9 N pz
133 5.514128 5 C pz 14 4.255281 1 C s
190 3.146082 7 C py 130 -3.100345 5 C s
102 3.055860 4 C px 103 2.849560 4 C py
43 -2.729791 2 C s 440 -2.542096 18 H s
Vector 114 Occ=0.000000D+00 E= 2.992436D-01
MO Center= -8.9D-01, 3.2D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.168241 2 C px 45 4.570200 2 C py
190 -4.152861 7 C py 189 -3.886501 7 C px
334 -3.760287 12 N px 43 -3.654751 2 C s
126 -3.623327 5 C s 39 3.558168 2 C s
429 3.567937 17 H s 333 -3.544481 12 N s
Vector 115 Occ=0.000000D+00 E= 3.083334D-01
MO Center= -4.6D-01, 2.9D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 17.134371 2 C px 14 14.685633 1 C s
130 -9.163550 5 C s 131 8.091898 5 C px
43 -7.791049 2 C s 246 5.067053 9 N s
335 4.811402 12 N py 97 4.491874 4 C s
15 4.301592 1 C px 45 4.049014 2 C py
Vector 116 Occ=0.000000D+00 E= 3.159626D-01
MO Center= 1.2D+00, -3.8D-01, 6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.656426 1 C s 160 10.291264 6 C px
44 8.705973 2 C px 43 -7.477668 2 C s
247 6.253505 9 N px 130 -5.973227 5 C s
217 5.844099 8 O s 126 5.022875 5 C s
131 -4.915215 5 C px 73 4.543891 3 C px
Vector 117 Occ=0.000000D+00 E= 3.197903D-01
MO Center= -5.0D-01, -1.6D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.142993 1 C s 43 -7.981168 2 C s
130 -7.263644 5 C s 44 7.042974 2 C px
160 6.798388 6 C px 333 -6.540591 12 N s
74 6.136224 3 C py 73 5.667902 3 C px
16 5.442736 1 C py 133 4.882384 5 C pz
Vector 118 Occ=0.000000D+00 E= 3.242983D-01
MO Center= -9.6D-01, 1.1D+00, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.375208 2 C px 74 15.326069 3 C py
73 -14.040860 3 C px 102 11.173285 4 C px
14 10.842579 1 C s 333 -8.034464 12 N s
130 -7.360097 5 C s 43 -7.286935 2 C s
72 6.874602 3 C s 103 -5.826063 4 C py
Vector 119 Occ=0.000000D+00 E= 3.322481D-01
MO Center= -1.7D-01, -5.4D-01, -4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.698942 1 C s 44 22.065770 2 C px
102 16.582262 4 C px 43 -13.214171 2 C s
130 -11.885857 5 C s 190 -10.502651 7 C py
131 -9.602690 5 C px 45 9.007122 2 C py
189 -7.952626 7 C px 73 -7.702608 3 C px
Vector 120 Occ=0.000000D+00 E= 3.411469D-01
MO Center= -1.6D+00, 2.9D-02, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.908868 12 N s 102 -8.367407 4 C px
73 8.244241 3 C px 217 -7.390945 8 O s
131 5.206006 5 C px 45 -4.893724 2 C py
362 -4.824345 13 O s 14 -4.777902 1 C s
74 -4.669167 3 C py 103 3.682304 4 C py
Vector 121 Occ=0.000000D+00 E= 3.435674D-01
MO Center= -1.1D-01, 5.4D-02, 1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 13.801482 4 C px 73 -11.909526 3 C px
131 -10.417327 5 C px 14 -8.638139 1 C s
248 -8.679215 9 N py 275 -7.179600 10 O s
132 6.949901 5 C py 103 -6.300409 4 C py
74 5.301048 3 C py 189 -5.129730 7 C px
Vector 122 Occ=0.000000D+00 E= 3.490299D-01
MO Center= -1.4D+00, 7.2D-01, -8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 17.604480 2 C px 14 15.966355 1 C s
74 14.113022 3 C py 45 -8.734217 2 C py
43 -8.381551 2 C s 130 -8.021702 5 C s
334 -7.787283 12 N px 17 7.430555 1 C pz
362 7.390827 13 O s 75 7.300237 3 C pz
Vector 123 Occ=0.000000D+00 E= 3.547350D-01
MO Center= -4.7D-01, -9.8D-02, -6.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.417062 2 C px 160 9.183108 6 C px
333 -7.554498 12 N s 190 -7.397228 7 C py
248 7.401250 9 N py 189 -7.348098 7 C px
45 7.212056 2 C py 391 7.150609 14 O s
420 -5.511986 16 H s 132 -5.475529 5 C py
Vector 124 Occ=0.000000D+00 E= 3.614387D-01
MO Center= 3.6D-01, 2.1D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.884637 1 C s 44 17.259834 2 C px
43 -13.421901 2 C s 102 11.818390 4 C px
130 -11.309354 5 C s 246 -9.428927 9 N s
74 7.961187 3 C py 304 7.085562 11 O s
103 -6.270661 4 C py 155 -4.464007 6 C s
Vector 125 Occ=0.000000D+00 E= 3.683408D-01
MO Center= -1.1D+00, -1.6D-01, -8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.510439 1 C s 44 15.501076 2 C px
190 -12.556373 7 C py 45 10.230921 2 C py
43 -9.957333 2 C s 391 -9.555179 14 O s
217 -8.638910 8 O s 102 7.982031 4 C px
333 7.886827 12 N s 130 -7.645698 5 C s
Vector 126 Occ=0.000000D+00 E= 3.891945D-01
MO Center= 1.1D+00, 1.8D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.140687 1 C s 44 23.034534 2 C px
246 -16.160608 9 N s 131 14.539079 5 C px
130 -13.773870 5 C s 333 -13.745741 12 N s
43 -11.912829 2 C s 247 -10.613800 9 N px
362 9.027669 13 O s 72 8.340768 3 C s
Vector 127 Occ=0.000000D+00 E= 3.953095D-01
MO Center= 6.2D-01, 3.8D-01, 9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 25.857153 9 N s 14 -20.044647 1 C s
333 -17.899944 12 N s 131 -13.445662 5 C px
44 -11.961240 2 C px 275 -11.437995 10 O s
304 -9.633328 11 O s 362 9.023453 13 O s
130 8.430377 5 C s 73 -6.921241 3 C px
Vector 128 Occ=0.000000D+00 E= 4.031855D-01
MO Center= -7.3D-01, -9.0D-02, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 13.605181 12 N s 14 -10.161819 1 C s
74 -9.251427 3 C py 362 -8.217049 13 O s
160 7.368975 6 C px 131 -6.470037 5 C px
304 -5.240869 11 O s 189 -5.115649 7 C px
246 5.097948 9 N s 43 4.924600 2 C s
Vector 129 Occ=0.000000D+00 E= 4.064932D-01
MO Center= 6.1D-02, 2.1D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.084748 2 C px 333 -12.594777 12 N s
73 -9.377969 3 C px 74 8.681277 3 C py
102 6.985178 4 C px 190 6.968813 7 C py
391 5.793414 14 O s 130 -5.639750 5 C s
188 5.384236 7 C s 14 5.313110 1 C s
Vector 130 Occ=0.000000D+00 E= 4.180237D-01
MO Center= -1.0D+00, -9.5D-02, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -15.763904 14 O s 333 15.531697 12 N s
14 10.165384 1 C s 334 -8.963748 12 N px
336 -8.710679 12 N pz 74 -8.192232 3 C py
73 7.504906 3 C px 362 6.978634 13 O s
44 6.203676 2 C px 131 6.108925 5 C px
Vector 131 Occ=0.000000D+00 E= 4.232022D-01
MO Center= 2.5D-01, -2.2D-02, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 21.665315 12 N s 14 19.657195 1 C s
74 -14.887841 3 C py 44 14.771589 2 C px
362 -9.609720 13 O s 130 -9.065912 5 C s
45 8.845201 2 C py 43 -8.698606 2 C s
304 8.415951 11 O s 131 7.544498 5 C px
Vector 132 Occ=0.000000D+00 E= 4.384602D-01
MO Center= 7.7D-01, -2.3D-01, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.141658 1 C s 131 18.892290 5 C px
246 -18.741612 9 N s 44 15.178913 2 C px
130 -11.867382 5 C s 275 11.039466 10 O s
43 -10.853359 2 C s 97 10.102143 4 C s
247 -8.004140 9 N px 184 -7.515913 7 C s
Vector 133 Occ=0.000000D+00 E= 4.454053D-01
MO Center= -3.5D-01, -4.7D-01, 3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.824301 1 C s 246 -11.928283 9 N s
391 -9.534553 14 O s 155 7.973821 6 C s
131 7.543771 5 C px 304 7.133366 11 O s
334 -6.901097 12 N px 43 -5.684029 2 C s
336 -5.647882 12 N pz 362 5.650303 13 O s
Vector 134 Occ=0.000000D+00 E= 4.488499D-01
MO Center= -5.4D-01, 7.9D-03, 7.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.418244 1 C s 43 -9.099475 2 C s
44 8.305207 2 C px 130 -7.560408 5 C s
74 5.110804 3 C py 391 4.662747 14 O s
304 -4.609259 11 O s 362 -4.505212 13 O s
15 4.346315 1 C px 190 4.346695 7 C py
Vector 135 Occ=0.000000D+00 E= 4.569620D-01
MO Center= -2.8D-01, -5.8D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 51.401500 1 C s 44 28.537382 2 C px
43 -28.287765 2 C s 130 -22.464069 5 C s
246 18.585056 9 N s 304 -11.730438 11 O s
15 10.564716 1 C px 74 9.096097 3 C py
10 8.691176 1 C s 102 8.487375 4 C px
Vector 136 Occ=0.000000D+00 E= 4.619441D-01
MO Center= -4.4D-01, 2.1D-01, 9.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.410707 1 C s 43 -13.755863 2 C s
44 10.578746 2 C px 362 -10.619303 13 O s
130 -10.495651 5 C s 73 10.103544 3 C px
15 6.820079 1 C px 333 6.786268 12 N s
336 6.573315 12 N pz 391 6.402279 14 O s
Vector 137 Occ=0.000000D+00 E= 4.641450D-01
MO Center= -8.1D-02, -6.8D-01, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 42.232198 1 C s 43 -23.057988 2 C s
44 22.940108 2 C px 130 -18.392562 5 C s
74 13.132223 3 C py 333 -10.724820 12 N s
362 9.992184 13 O s 102 9.336041 4 C px
15 8.796379 1 C px 275 -6.670633 10 O s
Vector 138 Occ=0.000000D+00 E= 4.725335D-01
MO Center= 7.6D-01, -1.2D+00, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.965771 1 C s 304 12.587568 11 O s
44 12.275993 2 C px 248 -12.081398 9 N py
43 -11.240433 2 C s 275 -9.496369 10 O s
130 -9.191987 5 C s 102 8.944990 4 C px
74 8.874918 3 C py 333 -7.518702 12 N s
Vector 139 Occ=0.000000D+00 E= 4.780505D-01
MO Center= -1.5D+00, 6.6D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.070327 1 C s 44 17.278282 2 C px
391 14.804447 14 O s 43 -14.043777 2 C s
130 -12.489697 5 C s 362 -10.541657 13 O s
275 9.556094 10 O s 336 7.787225 12 N pz
334 7.193883 12 N px 248 6.908564 9 N py
Vector 140 Occ=0.000000D+00 E= 4.940375D-01
MO Center= 5.2D-01, 8.7D-02, 2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.341713 10 O s 248 17.761887 9 N py
304 -14.125778 11 O s 391 -10.200811 14 O s
102 -9.930493 4 C px 73 9.533650 3 C px
131 8.931338 5 C px 246 -8.350348 9 N s
14 7.466295 1 C s 74 -7.322994 3 C py
Vector 141 Occ=0.000000D+00 E= 4.979640D-01
MO Center= 1.1D-02, -5.5D-01, -1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.760040 1 C s 44 21.671236 2 C px
130 -15.783556 5 C s 43 -15.678831 2 C s
131 10.724068 5 C px 246 -9.771674 9 N s
15 8.009941 1 C px 184 -6.876091 7 C s
126 5.855126 5 C s 72 5.608295 3 C s
Vector 142 Occ=0.000000D+00 E= 5.043049D-01
MO Center= 4.2D-01, -4.3D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.251679 1 C s 248 -13.334062 9 N py
304 13.095062 11 O s 275 -12.067042 10 O s
44 8.807249 2 C px 102 6.956202 4 C px
43 -6.403169 2 C s 130 -6.364903 5 C s
190 6.120034 7 C py 103 -5.817435 4 C py
center of mass
--------------
x = 0.07608509 y = 0.05958473 z = 0.00419769
moments of inertia (a.u.)
------------------
1999.585914721318 426.202343586842 -102.906815496457
426.202343586842 3137.498674591515 -129.816034325849
-102.906815496457 -129.816034325849 4965.934686166230
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 -0.877837 -0.438919 -0.438919 -0.000000
1 0 1 0 -1.796129 -0.898065 -0.898065 0.000000
1 0 0 1 -0.071381 -0.035691 -0.035691 -0.000000
2 2 0 0 -70.277026 -830.459734 -830.459734 1590.642442
2 1 1 0 3.604445 101.575813 101.575813 -199.547181
2 1 0 1 -1.131708 -27.450195 -27.450195 53.768682
2 0 2 0 -58.472358 -529.882536 -529.882536 1001.292713
2 0 1 1 -0.758335 -34.356803 -34.356803 67.955272
2 0 0 2 -59.501971 -52.613685 -52.613685 45.725398
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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
O 0.60 49 19.0 434
N 0.65 49 17.0 434
H 0.35 45 16.0 434
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.512939 -1.230821 -0.170479 -0.011567 -0.001531 -0.000687
2 C -2.695603 -0.958648 -0.077384 0.009893 0.001248 0.000766
3 C -1.417037 1.327046 0.117481 0.003931 -0.006955 -0.000347
4 C 1.175414 1.556681 0.255276 0.001356 0.001976 -0.000174
5 C 2.564423 -0.623027 0.085913 -0.008740 0.000085 0.000022
6 C 1.439423 -2.962865 -0.122679 0.001081 -0.001468 -0.000289
7 C -1.165265 -3.123773 -0.160092 0.003529 0.005919 0.000842
8 O -2.356097 -5.399424 -0.321281 0.023531 -0.016682 -0.000410
9 N 5.348996 -0.471493 0.086909 0.010087 -0.001022 -0.000449
10 O 6.496368 -2.423830 -0.349935 -0.011317 0.020039 0.003820
11 O 6.325988 1.575569 0.509983 -0.004986 -0.017609 -0.003479
12 N -2.801286 3.756774 0.106267 -0.006371 0.009202 -0.001892
13 O -2.053444 5.396569 1.549141 -0.005236 -0.011705 -0.011359
14 O -4.533649 3.975344 -1.398318 0.016968 -0.000901 0.013119
15 H -6.454639 0.263438 0.829307 0.006396 -0.010582 -0.006680
16 H -6.064287 -3.019477 0.616009 0.003755 0.012555 -0.005473
17 H -6.169730 -1.169929 -2.100574 0.004295 -0.000521 0.012688
18 H 2.050417 3.355394 0.452707 -0.007787 -0.014571 -0.001577
19 H 2.593224 -4.612078 -0.254240 -0.009652 0.012634 0.000950
20 H -1.152782 -6.715694 -0.380373 -0.019166 0.019888 0.000611
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 24.47 |
----------------------------------------
| WALL | 0.02 | 24.55 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -755.24240979 0.0D+00 0.02762 0.00723 0.00000 0.00000 302.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49862 -0.00285
2 Stretch 1 15 1.07401 -0.01405
3 Stretch 1 16 1.07435 -0.01420
4 Stretch 1 17 1.07936 -0.01341
5 Stretch 2 3 1.38974 -0.01179
6 Stretch 2 7 1.40372 -0.01154
7 Stretch 3 4 1.37917 -0.01491
8 Stretch 3 12 1.47979 -0.00561
9 Stretch 4 5 1.37068 -0.01531
10 Stretch 4 18 1.06363 -0.01658
11 Stretch 5 6 1.37830 -0.01292
12 Stretch 5 9 1.47571 -0.00613
13 Stretch 6 7 1.38111 -0.01498
14 Stretch 6 19 1.06737 -0.01591
15 Stretch 7 8 1.36181 -0.00487
16 Stretch 8 20 0.94426 -0.02762
17 Stretch 9 10 1.22043 -0.02332
18 Stretch 9 11 1.22101 -0.01837
19 Stretch 12 13 1.22171 -0.01711
20 Stretch 12 14 1.21971 -0.02140
21 Bend 1 2 3 124.77884 0.00106
22 Bend 1 2 7 119.63395 0.00037
23 Bend 2 1 15 112.00188 0.00010
24 Bend 2 1 16 110.00496 0.00001
25 Bend 2 1 17 110.40030 0.00003
26 Bend 2 3 4 124.39360 0.00025
27 Bend 2 3 12 120.99216 0.00265
28 Bend 2 7 6 121.66717 -0.00087
29 Bend 2 7 8 117.17798 0.00170
30 Bend 3 2 7 115.58339 -0.00143
31 Bend 3 4 5 117.11725 0.00054
32 Bend 3 4 18 121.13589 -0.00060
33 Bend 3 12 13 117.01889 -0.00005
34 Bend 3 12 14 117.19751 0.00038
35 Bend 4 3 12 114.58522 -0.00291
36 Bend 4 5 6 121.97774 0.00094
37 Bend 4 5 9 119.32166 -0.00010
38 Bend 5 4 18 121.73870 0.00006
39 Bend 5 6 7 119.18256 0.00056
40 Bend 5 6 19 119.51641 0.00008
41 Bend 5 9 10 116.78845 -0.00098
42 Bend 5 9 11 118.10377 0.00237
43 Bend 6 5 9 118.69402 -0.00084
44 Bend 6 7 8 121.14631 -0.00084
45 Bend 7 6 19 121.30099 -0.00064
46 Bend 7 8 20 110.01840 0.00070
47 Bend 10 9 11 125.10714 -0.00139
48 Bend 13 12 14 125.73747 -0.00038
49 Bend 15 1 16 109.37814 -0.00013
50 Bend 15 1 17 107.14271 0.00003
51 Bend 16 1 17 107.78393 -0.00005
52 Torsion 1 2 3 4 178.57590 0.00006
53 Torsion 1 2 3 12 -3.49175 -0.00021
54 Torsion 1 2 7 6 178.88204 -0.00022
55 Torsion 1 2 7 8 -0.06635 -0.00002
56 Torsion 2 3 4 5 2.69408 0.00019
57 Torsion 2 3 4 18 -178.32685 -0.00007
58 Torsion 2 3 12 13 140.38817 0.00053
59 Torsion 2 3 12 14 -41.93865 -0.00073
60 Torsion 2 7 6 5 2.19637 0.00016
61 Torsion 2 7 6 19 -177.72725 0.00017
62 Torsion 2 7 8 20 179.45253 -0.00021
63 Torsion 3 2 1 15 -29.14346 -0.00014
64 Torsion 3 2 1 16 -151.01050 -0.00005
65 Torsion 3 2 1 17 90.16106 -0.00002
66 Torsion 3 2 7 6 -1.79457 -0.00012
67 Torsion 3 2 7 8 179.25704 0.00007
68 Torsion 3 4 5 6 -2.26252 -0.00020
69 Torsion 3 4 5 9 176.79166 -0.00038
70 Torsion 4 3 2 7 -0.70807 -0.00004
71 Torsion 4 3 12 13 -41.48804 0.00034
72 Torsion 4 3 12 14 136.18515 -0.00093
73 Torsion 4 5 6 7 -0.07041 -0.00002
74 Torsion 4 5 6 19 179.85460 -0.00003
75 Torsion 4 5 9 10 -172.05121 0.00042
76 Torsion 4 5 9 11 7.67373 0.00018
77 Torsion 5 4 3 12 -175.35679 0.00035
78 Torsion 5 6 7 8 -178.89671 -0.00002
79 Torsion 6 5 4 18 178.76500 0.00007
80 Torsion 6 5 9 10 7.03418 0.00027
81 Torsion 6 5 9 11 -173.24088 0.00003
82 Torsion 6 7 8 20 0.49831 -0.00002
83 Torsion 7 2 1 15 150.11354 -0.00006
84 Torsion 7 2 1 16 28.24650 0.00004
85 Torsion 7 2 1 17 -90.58195 0.00007
86 Torsion 7 2 3 12 177.22427 -0.00030
87 Torsion 7 6 5 9 -179.13032 0.00014
88 Torsion 8 7 6 19 1.17967 -0.00001
89 Torsion 9 5 4 18 -2.18082 -0.00010
90 Torsion 9 5 6 19 0.79469 0.00014
91 Torsion 12 3 4 18 3.62228 0.00008
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
N 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
O 0.60 49 19.0 434
N 0.65 49 17.0 434
H 0.35 45 17.0 434
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 : 3.65090E-07
Largest S eigenvalue : 6.07564E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.65D-07 9.79D-07 1.12D-06 2.79D-06 3.72D-06 6.08D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Time after variat. SCF: 299.4
Time prior to 1st pass: 299.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248400
Stack Space remaining (MW): 62.26 62256204
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -755.2422389400 -1.64D+03 7.34D-04 4.20D-02 310.1
d= 0,ls=0.0,diis 2 -755.2458866411 -3.65D-03 2.30D-04 5.80D-03 320.9
d= 0,ls=0.0,diis 3 -755.2448136865 1.07D-03 2.03D-04 1.71D-02 331.8
d= 0,ls=0.0,diis 4 -755.2460120737 -1.20D-03 9.37D-05 4.88D-03 342.5
d= 0,ls=0.0,diis 5 -755.2464384978 -4.26D-04 3.21D-05 6.59D-04 353.4
d= 0,ls=0.0,diis 6 -755.2464973402 -5.88D-05 7.06D-06 2.59D-05 364.2
d= 0,ls=0.0,diis 7 -755.2464994043 -2.06D-06 3.34D-06 4.23D-06 375.0
d= 0,ls=0.0,diis 8 -755.2464998064 -4.02D-07 1.60D-06 7.08D-07 385.8
Total DFT energy = -755.246499806449
One electron energy = -2781.938709747576
Coulomb energy = 1240.272846120448
Exchange-Corr. energy = -95.952211052332
Nuclear repulsion energy = 882.371574873010
Numeric. integr. density = 101.999956938150
Total iterative time = 86.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.910880D+00
MO Center= -2.9D+00, -6.4D-01, -9.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565828 1 C s 2 0.450762 1 C s
Vector 15 Occ=2.000000D+00 E=-1.146391D+00
MO Center= -1.6D+00, 2.2D+00, 5.5D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.396603 12 N s 354 0.265519 13 O s
383 0.263503 14 O s
Vector 16 Occ=2.000000D+00 E=-1.142598D+00
MO Center= 3.1D+00, -2.3D-01, 5.1D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.397697 9 N s 296 0.266699 11 O s
267 0.260141 10 O s 300 0.150500 11 O s
Vector 17 Occ=2.000000D+00 E=-1.020013D+00
MO Center= -1.0D+00, -2.7D+00, -1.6D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.503390 8 O s 213 0.339894 8 O s
205 -0.169793 8 O s 180 0.150184 7 C s
Vector 18 Occ=2.000000D+00 E=-9.871638D-01
MO Center= -1.7D+00, 2.3D+00, 4.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -0.360019 14 O s 354 0.357946 13 O s
387 -0.233989 14 O s 358 0.230941 13 O s
Vector 19 Occ=2.000000D+00 E=-9.837037D-01
MO Center= 3.2D+00, -2.5D-01, 4.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.359029 10 O s 296 -0.353346 11 O s
271 0.251264 10 O s 300 -0.246780 11 O s
240 -0.205662 9 N py
Vector 20 Occ=2.000000D+00 E=-8.484647D-01
MO Center= 2.5D-02, -1.5D-01, 1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.244756 3 C s 122 0.231321 5 C s
93 0.203177 4 C s 35 0.186705 2 C s
151 0.165912 6 C s
Vector 21 Occ=2.000000D+00 E=-7.821646D-01
MO Center= 2.3D-01, -7.0D-02, 1.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.273380 5 C s 64 -0.210831 3 C s
35 -0.201516 2 C s 151 0.157827 6 C s
Vector 22 Occ=2.000000D+00 E=-7.471677D-01
MO Center= -6.6D-01, -2.4D-01, -6.5D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.250305 7 C s 93 -0.190009 4 C s
35 0.183617 2 C s 64 -0.176913 3 C s
151 0.151292 6 C s
Vector 23 Occ=2.000000D+00 E=-7.007633D-01
MO Center= -1.9D-01, -6.8D-01, -3.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.262669 1 C s 151 -0.203798 6 C s
14 0.178513 1 C s 238 0.172055 9 N s
Vector 24 Occ=2.000000D+00 E=-6.694326D-01
MO Center= 4.8D-02, 6.0D-01, 3.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.291776 4 C s 325 -0.218954 12 N s
151 -0.174390 6 C s 383 0.157345 14 O s
Vector 25 Occ=2.000000D+00 E=-6.309143D-01
MO Center= -7.8D-01, -9.8D-01, -6.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.285691 1 C s 151 0.184229 6 C s
238 -0.173491 9 N s 180 -0.165884 7 C s
Vector 26 Occ=2.000000D+00 E=-6.009131D-01
MO Center= -9.4D-01, -8.2D-01, -2.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.203723 8 O py 180 0.168551 7 C s
35 -0.163159 2 C s
Vector 27 Occ=2.000000D+00 E=-5.526732D-01
MO Center= 3.9D-01, 2.9D-01, -2.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -0.209907 9 N s 122 0.198730 5 C s
325 0.188639 12 N s 387 -0.172835 14 O s
383 -0.166044 14 O s 267 0.160432 10 O s
271 0.157493 10 O s 296 0.157053 11 O s
300 0.153504 11 O s
Vector 28 Occ=2.000000D+00 E=-5.332234D-01
MO Center= 2.3D-01, 4.3D-01, 3.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.245547 1 C s 325 -0.176312 12 N s
44 0.172902 2 C px 358 0.169873 13 O s
354 0.168351 13 O s 300 0.167491 11 O s
296 0.165157 11 O s 383 0.162582 14 O s
387 0.162738 14 O s 238 -0.151008 9 N s
Vector 29 Occ=2.000000D+00 E=-5.157636D-01
MO Center= 6.6D-01, -4.1D-01, -1.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.284901 1 C s 44 0.206530 2 C px
271 0.154456 10 O s
Vector 30 Occ=2.000000D+00 E=-5.074151D-01
MO Center= -2.7D-01, 6.3D-01, 4.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.156665 12 N pz
Vector 31 Occ=2.000000D+00 E=-4.975435D-01
MO Center= 2.7D+00, -1.8D-01, 6.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.325762 9 N pz 237 0.211658 9 N pz
245 0.206060 9 N pz 299 0.165453 11 O pz
270 0.157675 10 O pz
Vector 32 Occ=2.000000D+00 E=-4.886085D-01
MO Center= -5.5D-02, 7.3D-01, 1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.151517 13 O s
Vector 33 Occ=2.000000D+00 E=-4.829405D-01
MO Center= -1.5D+00, 1.3D+00, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.237570 14 O s 383 0.204241 14 O s
328 0.199796 12 N pz 384 -0.183598 14 O px
14 0.182447 1 C s 358 -0.172530 13 O s
356 -0.160788 13 O py
Vector 34 Occ=2.000000D+00 E=-4.728905D-01
MO Center= 2.1D+00, 1.7D-01, 6.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.217499 9 N py 271 0.208356 10 O s
300 -0.209286 11 O s 267 0.167221 10 O s
296 -0.164610 11 O s 298 -0.155632 11 O py
Vector 35 Occ=2.000000D+00 E=-4.644856D-01
MO Center= 1.1D-01, -3.6D-01, 2.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.138588 2 C s
Vector 36 Occ=2.000000D+00 E=-4.535400D-01
MO Center= -5.4D-01, 3.7D-01, 2.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.140130 12 N px 94 0.139170 4 C px
Vector 37 Occ=2.000000D+00 E=-4.249934D-01
MO Center= -1.3D+00, -1.1D+00, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.184330 7 C pz 212 0.179258 8 O pz
38 0.154610 2 C pz 216 0.154870 8 O pz
Vector 38 Occ=2.000000D+00 E=-3.979480D-01
MO Center= -3.2D-01, -2.0D-01, 6.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.193142 4 C py
Vector 39 Occ=2.000000D+00 E=-3.936800D-01
MO Center= -1.0D+00, -1.4D+00, -7.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.228265 8 O px 214 0.191124 8 O px
206 0.158519 8 O px 40 -0.156427 2 C px
36 -0.154748 2 C px
Vector 40 Occ=2.000000D+00 E=-3.818521D-01
MO Center= -2.1D+00, -1.2D+00, -2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231324 1 C pz 428 -0.196057 17 H s
212 -0.195053 8 O pz 216 -0.166720 8 O pz
5 0.163275 1 C pz
Vector 41 Occ=2.000000D+00 E=-3.667592D-01
MO Center= -1.6D+00, -9.2D-01, -3.7D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.169088 7 C px 408 -0.164719 15 H s
8 -0.151741 1 C py
Vector 42 Occ=2.000000D+00 E=-3.579407D-01
MO Center= -1.5D+00, -1.2D+00, -5.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.218294 8 O px 8 -0.171604 1 C py
214 0.172080 8 O px 206 0.151803 8 O px
Vector 43 Occ=2.000000D+00 E=-3.507339D-01
MO Center= -1.1D-01, -5.4D-01, -1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.218393 8 O pz 216 0.192989 8 O pz
96 -0.187571 4 C pz 125 -0.172363 5 C pz
67 -0.161654 3 C pz
Vector 44 Occ=2.000000D+00 E=-2.996537D-01
MO Center= -1.7D+00, 2.3D+00, 5.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.245123 1 C s 386 -0.224784 14 O pz
74 0.219852 3 C py 357 0.215797 13 O pz
44 0.212304 2 C px 355 -0.209726 13 O px
390 -0.202341 14 O pz 384 0.195375 14 O px
361 0.189550 13 O pz 359 -0.185437 13 O px
Vector 45 Occ=2.000000D+00 E=-2.986722D-01
MO Center= 3.1D+00, -1.4D-01, 5.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -0.312724 11 O pz 270 0.291566 10 O pz
303 -0.273429 11 O pz 274 0.255500 10 O pz
295 -0.213856 11 O pz 266 0.199602 10 O pz
14 0.162654 1 C s
Vector 46 Occ=2.000000D+00 E=-2.889804D-01
MO Center= -1.2D-01, 3.5D-01, 8.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.179932 13 O px 67 0.175462 3 C pz
125 -0.167479 5 C pz 154 -0.167418 6 C pz
359 0.159070 13 O px
Vector 47 Occ=2.000000D+00 E=-2.868482D-01
MO Center= 8.5D-01, 7.3D-01, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.242149 1 C s 268 -0.215740 10 O px
385 -0.208014 14 O py 297 -0.199140 11 O px
44 0.194472 2 C px 272 -0.192169 10 O px
389 -0.188502 14 O py 301 -0.177229 11 O px
264 -0.151733 10 O px
Vector 48 Occ=2.000000D+00 E=-2.787395D-01
MO Center= 5.6D-01, 1.1D+00, 6.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.274029 1 C s 297 -0.201012 11 O px
268 -0.186077 10 O px 385 0.183374 14 O py
301 -0.179981 11 O px 356 0.180158 13 O py
44 0.178247 2 C px 389 0.168050 14 O py
272 -0.166098 10 O px 333 0.165253 12 N s
Vector 49 Occ=2.000000D+00 E=-2.654201D-01
MO Center= 2.8D+00, 7.0D-03, 7.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.259985 11 O px 301 0.245702 11 O px
268 -0.215644 10 O px 272 -0.207963 10 O px
269 -0.202822 10 O py 293 0.177978 11 O px
298 -0.178197 11 O py 273 -0.168030 10 O py
248 0.158693 9 N py 14 -0.157863 1 C s
Vector 50 Occ=2.000000D+00 E=-2.595971D-01
MO Center= -9.8D-01, 1.3D+00, -3.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.242925 14 O py 389 0.229376 14 O py
381 0.167399 14 O py 355 0.165284 13 O px
Vector 51 Occ=2.000000D+00 E=-2.474052D-01
MO Center= -3.3D-01, -8.6D-01, -1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.230197 8 O pz 216 0.216788 8 O pz
96 0.199839 4 C pz 183 -0.181010 7 C pz
100 0.166068 4 C pz 187 -0.157395 7 C pz
208 0.157501 8 O pz 154 -0.155202 6 C pz
Vector 52 Occ=0.000000D+00 E=-1.483451D-01
MO Center= 1.3D+00, -3.6D-02, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.256394 9 N pz 241 0.244677 9 N pz
303 -0.209790 11 O pz 299 -0.201085 11 O pz
274 -0.199560 10 O pz 270 -0.188169 10 O pz
42 0.171061 2 C pz 158 -0.170363 6 C pz
38 0.166956 2 C pz 237 0.160979 9 N pz
Vector 53 Occ=0.000000D+00 E=-1.408237D-01
MO Center= -4.2D-01, 1.5D+00, 5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.250242 1 C s 332 -0.219566 12 N pz
328 -0.203525 12 N pz 330 0.199079 12 N px
326 0.180855 12 N px 390 0.169978 14 O pz
245 -0.166360 9 N pz 361 0.161937 13 O pz
44 0.160907 2 C px 100 0.156039 4 C pz
Vector 54 Occ=0.000000D+00 E=-7.367335D-02
MO Center= -3.3D-01, -1.1D-01, 1.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.624060 1 C s 75 0.345320 3 C pz
187 -0.324453 7 C pz 71 0.322799 3 C pz
43 -0.301429 2 C s 162 0.302348 6 C pz
44 0.273818 2 C px 130 -0.270535 5 C s
158 0.263028 6 C pz 67 0.254208 3 C pz
Vector 55 Occ=0.000000D+00 E=-6.051677D-02
MO Center= 4.8D-01, -4.0D-01, -1.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.360791 2 C pz 129 0.345496 5 C pz
42 0.299381 2 C pz 133 0.289018 5 C pz
125 0.255526 5 C pz 245 -0.253136 9 N pz
187 -0.250579 7 C pz 75 -0.227015 3 C pz
241 -0.223432 9 N pz 38 0.218826 2 C pz
Vector 56 Occ=0.000000D+00 E=-4.955974D-02
MO Center= -3.3D-01, -3.6D+00, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.938841 1 C s 450 -0.892738 19 H s
460 -0.840768 20 H s 459 -0.696209 20 H s
160 0.639362 6 C px 217 0.443017 8 O s
131 -0.410674 5 C px 44 0.382876 2 C px
333 0.375109 12 N s 74 -0.343785 3 C py
Vector 57 Occ=0.000000D+00 E=-1.782945D-02
MO Center= -2.2D+00, -1.1D+00, -5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.376235 1 C s 43 -2.216861 2 C s
130 -2.110173 5 C s 246 1.451333 9 N s
430 -1.233260 17 H s 333 1.089708 12 N s
44 1.017402 2 C px 450 0.953699 19 H s
410 -0.881670 15 H s 10 0.782901 1 C s
Vector 58 Occ=0.000000D+00 E=-1.039276D-02
MO Center= 9.9D-01, 1.5D-01, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.294688 18 H s 450 1.867278 19 H s
131 1.827146 5 C px 103 -1.564285 4 C py
246 -1.438057 9 N s 160 -1.375725 6 C px
102 -1.302518 4 C px 74 0.840225 3 C py
460 -0.752291 20 H s 161 0.620718 6 C py
Vector 59 Occ=0.000000D+00 E= 8.508453D-03
MO Center= -8.3D-01, 4.6D-03, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.437661 1 C s 246 -3.587478 9 N s
333 -2.763287 12 N s 131 2.633660 5 C px
161 1.967900 6 C py 410 -1.710791 15 H s
450 1.472197 19 H s 72 1.396139 3 C s
190 -1.147959 7 C py 362 1.093959 13 O s
Vector 60 Occ=0.000000D+00 E= 1.640242D-02
MO Center= -2.3D+00, -1.0D+00, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 -3.256369 17 H s 14 3.092748 1 C s
420 2.312523 16 H s 43 -1.256053 2 C s
17 -1.189409 1 C pz 131 1.140185 5 C px
15 1.063752 1 C px 246 -1.056780 9 N s
130 -0.954930 5 C s 410 0.957332 15 H s
Vector 61 Occ=0.000000D+00 E= 1.730480D-02
MO Center= 4.8D-01, -8.1D-01, 2.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.156906 1 C s 450 -3.967339 19 H s
103 -3.022358 4 C py 440 2.936362 18 H s
74 2.583067 3 C py 161 -2.207975 6 C py
160 1.651952 6 C px 43 -1.518729 2 C s
44 1.521968 2 C px 45 -1.451977 2 C py
Vector 62 Occ=0.000000D+00 E= 2.598292D-02
MO Center= -2.3D+00, -5.8D-01, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 3.271099 16 H s 410 -2.639354 15 H s
16 1.566158 1 C py 440 1.500929 18 H s
131 1.262747 5 C px 333 1.262283 12 N s
450 -1.210037 19 H s 73 1.001724 3 C px
74 -0.803537 3 C py 304 -0.698412 11 O s
Vector 63 Occ=0.000000D+00 E= 3.216457D-02
MO Center= -3.3D-01, -8.8D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.914600 1 C s 44 2.491364 2 C px
43 -2.359163 2 C s 130 -2.229127 5 C s
430 1.739814 17 H s 162 1.388606 6 C pz
410 -1.253834 15 H s 133 -1.196137 5 C pz
102 1.171065 4 C px 104 1.155085 4 C pz
Vector 64 Occ=0.000000D+00 E= 4.183793D-02
MO Center= -1.2D+00, -3.5D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.387029 1 C s 43 -4.089477 2 C s
130 -3.540706 5 C s 44 3.094848 2 C px
74 3.040364 3 C py 15 2.573792 1 C px
131 -2.486939 5 C px 102 2.339188 4 C px
333 -2.167106 12 N s 410 -1.998794 15 H s
Vector 65 Occ=0.000000D+00 E= 5.311880D-02
MO Center= -5.9D-01, -4.1D-01, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.635949 1 C s 44 5.125238 2 C px
43 -4.803632 2 C s 130 -4.058660 5 C s
15 3.404961 1 C px 131 2.801435 5 C px
440 -2.423432 18 H s 73 2.406494 3 C px
410 2.385583 15 H s 161 2.340661 6 C py
Vector 66 Occ=0.000000D+00 E= 5.735795D-02
MO Center= -4.2D-01, -1.6D+00, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.774963 3 C py 190 4.225383 7 C py
460 2.828761 20 H s 246 -2.520825 9 N s
333 -2.143642 12 N s 217 2.015758 8 O s
45 -1.888750 2 C py 131 1.573591 5 C px
440 -1.505482 18 H s 161 1.397790 6 C py
Vector 67 Occ=0.000000D+00 E= 6.019229D-02
MO Center= 1.5D-01, -4.0D-01, -6.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -2.512162 19 H s 43 2.477498 2 C s
131 2.286417 5 C px 14 -2.222183 1 C s
130 2.107630 5 C s 74 -1.898066 3 C py
73 1.869463 3 C px 246 -1.769336 9 N s
333 1.513801 12 N s 101 1.485926 4 C s
Vector 68 Occ=0.000000D+00 E= 6.909252D-02
MO Center= -1.0D-01, -6.4D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.349752 1 C s 43 -6.474149 2 C s
130 -5.693580 5 C s 44 3.911922 2 C px
15 3.252445 1 C px 74 2.826319 3 C py
246 2.790804 9 N s 333 -2.700325 12 N s
101 -2.163929 4 C s 190 2.001455 7 C py
Vector 69 Occ=0.000000D+00 E= 7.161893D-02
MO Center= 2.0D-01, -4.0D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.569483 1 C s 44 10.108683 2 C px
43 -9.215449 2 C s 130 -8.525871 5 C s
15 4.746654 1 C px 74 4.564043 3 C py
102 3.828515 4 C px 72 3.637734 3 C s
333 -3.021411 12 N s 450 -2.853035 19 H s
Vector 70 Occ=0.000000D+00 E= 7.698130D-02
MO Center= -1.0D+00, -9.2D-01, -6.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.311884 1 C s 44 4.238896 2 C px
430 -2.956461 17 H s 72 2.696544 3 C s
46 2.675499 2 C pz 190 -2.564074 7 C py
43 -2.291335 2 C s 17 -2.179092 1 C pz
362 -2.136999 13 O s 460 -2.071625 20 H s
Vector 71 Occ=0.000000D+00 E= 7.727465D-02
MO Center= 1.3D-01, -1.2D+00, 3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.235241 1 C s 43 -9.968437 2 C s
130 -8.516228 5 C s 44 7.276675 2 C px
190 -5.325983 7 C py 333 4.593929 12 N s
450 4.557040 19 H s 15 4.273331 1 C px
161 4.214034 6 C py 246 3.413613 9 N s
Vector 72 Occ=0.000000D+00 E= 8.637912D-02
MO Center= -6.7D-01, -3.3D-01, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.766113 1 C py 410 -2.433064 15 H s
103 -2.291023 4 C py 162 -2.276460 6 C pz
333 2.154150 12 N s 191 1.938019 7 C pz
131 1.711633 5 C px 391 -1.693543 14 O s
420 1.700511 16 H s 440 1.608770 18 H s
Vector 73 Occ=0.000000D+00 E= 9.242314D-02
MO Center= 9.3D-02, -4.9D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.932100 4 C py 440 -3.825150 18 H s
161 3.800028 6 C py 450 3.588227 19 H s
333 -3.233508 12 N s 246 2.832901 9 N s
15 -2.760254 1 C px 410 -2.764436 15 H s
131 -2.451815 5 C px 73 -2.434752 3 C px
Vector 74 Occ=0.000000D+00 E= 9.486976D-02
MO Center= -5.3D-01, -2.4D-01, -5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.660474 1 C s 16 2.595827 1 C py
75 -2.325070 3 C pz 420 2.162678 16 H s
430 -1.814657 17 H s 246 1.647587 9 N s
130 -1.608600 5 C s 73 1.546238 3 C px
103 1.487858 4 C py 43 -1.458917 2 C s
Vector 75 Occ=0.000000D+00 E= 1.012313D-01
MO Center= -6.3D-01, -5.7D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -4.004042 19 H s 160 3.938528 6 C px
248 2.828628 9 N py 14 -2.715461 1 C s
410 2.634631 15 H s 189 -2.497240 7 C px
333 2.377829 12 N s 304 -2.342843 11 O s
131 -2.297606 5 C px 44 2.040955 2 C px
Vector 76 Occ=0.000000D+00 E= 1.066916D-01
MO Center= -2.0D-01, 3.8D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.597468 1 C s 44 12.635162 2 C px
43 -11.075572 2 C s 130 -10.422137 5 C s
102 7.903233 4 C px 160 5.338563 6 C px
15 4.909413 1 C px 131 -3.969858 5 C px
72 3.756630 3 C s 246 3.373799 9 N s
Vector 77 Occ=0.000000D+00 E= 1.111503D-01
MO Center= -1.4D+00, 2.0D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.515043 1 C s 43 -4.942602 2 C s
130 -4.654273 5 C s 362 -3.650689 13 O s
430 -3.613501 17 H s 133 -3.171494 5 C pz
104 2.854864 4 C pz 333 2.853947 12 N s
44 2.752922 2 C px 336 2.695827 12 N pz
Vector 78 Occ=0.000000D+00 E= 1.144993D-01
MO Center= -1.2D+00, -2.6D-01, -1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.147420 1 C s 103 -4.099307 4 C py
440 3.417557 18 H s 43 -3.337098 2 C s
130 -3.248790 5 C s 391 -3.018477 14 O s
430 -2.972699 17 H s 410 -2.523965 15 H s
420 -2.325854 16 H s 74 2.229058 3 C py
Vector 79 Occ=0.000000D+00 E= 1.197854D-01
MO Center= 4.9D-01, -9.3D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 7.302805 19 H s 160 -5.417386 6 C px
333 -5.264369 12 N s 74 5.179747 3 C py
103 -3.866541 4 C py 362 3.268111 13 O s
73 -2.900900 3 C px 14 -2.875442 1 C s
420 2.836063 16 H s 161 2.787700 6 C py
Vector 80 Occ=0.000000D+00 E= 1.295219D-01
MO Center= 1.2D+00, -4.2D-01, -5.0D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.451523 1 C s 246 -14.542095 9 N s
43 -13.603188 2 C s 130 -11.996925 5 C s
131 11.745471 5 C px 44 10.162955 2 C px
15 7.884081 1 C px 73 7.252902 3 C px
304 4.984511 11 O s 275 4.912460 10 O s
Vector 81 Occ=0.000000D+00 E= 1.315360D-01
MO Center= 4.6D-01, 9.8D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -8.004746 18 H s 103 7.687772 4 C py
333 5.185661 12 N s 45 4.061652 2 C py
161 3.746488 6 C py 74 -3.425581 3 C py
362 -3.343227 13 O s 14 3.227997 1 C s
189 3.224831 7 C px 304 -3.211568 11 O s
Vector 82 Occ=0.000000D+00 E= 1.321802D-01
MO Center= -2.4D+00, -9.0D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.916561 16 H s 16 4.931602 1 C py
410 -4.651826 15 H s 73 3.457238 3 C px
102 -3.390633 4 C px 131 2.835938 5 C px
450 -2.674849 19 H s 440 2.654445 18 H s
45 -2.429642 2 C py 246 -2.264930 9 N s
Vector 83 Occ=0.000000D+00 E= 1.372238D-01
MO Center= -2.2D+00, -3.6D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.657850 2 C px 430 6.973260 17 H s
410 -6.554952 15 H s 14 6.367693 1 C s
17 6.243832 1 C pz 102 4.786422 4 C px
73 -4.461480 3 C px 160 4.154646 6 C px
131 -4.082169 5 C px 246 3.850691 9 N s
Vector 84 Occ=0.000000D+00 E= 1.411371D-01
MO Center= -6.8D-01, -3.6D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 5.996480 16 H s 131 4.427174 5 C px
191 -4.109665 7 C pz 73 4.063092 3 C px
16 3.894024 1 C py 74 -3.515904 3 C py
103 3.483403 4 C py 246 -3.432518 9 N s
46 3.218779 2 C pz 162 3.076826 6 C pz
Vector 85 Occ=0.000000D+00 E= 1.424723D-01
MO Center= 3.3D-02, -4.2D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.338789 1 C s 44 7.593327 2 C px
130 -6.645972 5 C s 43 -6.596427 2 C s
161 -6.184982 6 C py 190 6.203878 7 C py
246 6.036466 9 N s 102 5.118044 4 C px
74 4.915924 3 C py 103 -4.707025 4 C py
Vector 86 Occ=0.000000D+00 E= 1.506496D-01
MO Center= -3.7D-01, 7.5D-01, -6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.113130 14 O s 336 3.887646 12 N pz
334 3.748318 12 N px 133 3.600430 5 C pz
333 -3.320415 12 N s 190 -3.254013 7 C py
162 -3.116503 6 C pz 362 -3.094943 13 O s
44 3.042619 2 C px 131 -3.030891 5 C px
Vector 87 Occ=0.000000D+00 E= 1.545729D-01
MO Center= -3.5D-01, -3.9D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.511061 1 C s 44 11.532826 2 C px
43 -11.169752 2 C s 130 -10.049115 5 C s
74 8.098967 3 C py 333 -7.214223 12 N s
15 6.402712 1 C px 246 -6.110762 9 N s
131 5.972876 5 C px 72 5.305958 3 C s
Vector 88 Occ=0.000000D+00 E= 1.573370D-01
MO Center= -6.5D-01, 4.5D-03, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.806556 7 C px 410 4.721023 15 H s
16 -3.786165 1 C py 190 3.302791 7 C py
450 -2.984869 19 H s 44 -2.548508 2 C px
155 -2.523877 6 C s 217 2.532842 8 O s
362 2.472846 13 O s 68 -2.358979 3 C s
Vector 89 Occ=0.000000D+00 E= 1.630904D-01
MO Center= -3.4D-01, -8.1D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -7.559842 7 C py 46 6.901204 2 C pz
161 6.481613 6 C py 75 -5.867305 3 C pz
45 5.780284 2 C py 14 4.908188 1 C s
248 4.847859 9 N py 103 4.433618 4 C py
132 -4.406527 5 C py 275 4.400621 10 O s
Vector 90 Occ=0.000000D+00 E= 1.670074D-01
MO Center= -4.8D-01, 6.3D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 15.434841 12 N s 246 11.096011 9 N s
74 -8.051425 3 C py 73 7.178947 3 C px
72 -5.907336 3 C s 188 -4.842837 7 C s
362 -4.181816 13 O s 131 -3.907540 5 C px
75 -3.769359 3 C pz 14 -3.646412 1 C s
Vector 91 Occ=0.000000D+00 E= 1.714471D-01
MO Center= -7.6D-02, -2.5D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 9.892113 2 C pz 75 -9.051205 3 C pz
246 -8.282968 9 N s 14 -8.094570 1 C s
131 5.848675 5 C px 104 4.577693 4 C pz
191 -4.554940 7 C pz 43 4.360763 2 C s
133 -4.363932 5 C pz 333 3.871174 12 N s
Vector 92 Occ=0.000000D+00 E= 1.746107D-01
MO Center= -6.6D-01, -7.4D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.932118 1 C s 43 -29.355564 2 C s
44 26.001633 2 C px 130 -24.975028 5 C s
15 13.542537 1 C px 102 13.155294 4 C px
74 11.249146 3 C py 246 10.647130 9 N s
333 -9.428612 12 N s 72 7.621100 3 C s
Vector 93 Occ=0.000000D+00 E= 1.811792D-01
MO Center= -2.2D-02, -7.9D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.640083 1 C s 43 -14.926953 2 C s
44 13.716917 2 C px 130 -13.371676 5 C s
333 8.694895 12 N s 73 7.631049 3 C px
15 6.592424 1 C px 46 -6.416136 2 C pz
75 6.350349 3 C pz 74 -6.052983 3 C py
Vector 94 Occ=0.000000D+00 E= 1.843178D-01
MO Center= -3.5D-01, 3.8D-01, 4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 15.316763 12 N s 74 -9.752636 3 C py
391 -6.588713 14 O s 190 -5.467935 7 C py
14 5.384879 1 C s 246 -5.378052 9 N s
131 5.091839 5 C px 73 4.599072 3 C px
45 4.084993 2 C py 75 3.524325 3 C pz
Vector 95 Occ=0.000000D+00 E= 1.894184D-01
MO Center= 5.9D-01, 1.1D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.556787 9 N s 131 -7.046050 5 C px
44 -5.123316 2 C px 45 -4.323211 2 C py
74 4.155358 3 C py 75 3.912443 3 C pz
190 3.543302 7 C py 304 -3.549375 11 O s
336 -3.095016 12 N pz 362 3.043067 13 O s
Vector 96 Occ=0.000000D+00 E= 1.961415D-01
MO Center= -5.3D-01, 6.8D-01, 8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.020638 9 N s 131 -8.327901 5 C px
14 -7.737553 1 C s 44 -5.566246 2 C px
304 -5.088161 11 O s 130 3.747836 5 C s
248 3.519575 9 N py 16 3.200443 1 C py
133 -3.155896 5 C pz 191 -3.062685 7 C pz
Vector 97 Occ=0.000000D+00 E= 1.989799D-01
MO Center= -8.9D-02, -1.9D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.069941 1 C s 43 -15.034496 2 C s
44 13.807688 2 C px 130 -13.044913 5 C s
102 8.232577 4 C px 15 7.615330 1 C px
333 6.302124 12 N s 362 -4.989232 13 O s
75 -4.659957 3 C pz 73 4.446188 3 C px
Vector 98 Occ=0.000000D+00 E= 2.113497D-01
MO Center= 1.3D-01, -9.0D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.486536 1 C s 44 20.140063 2 C px
74 16.453586 3 C py 43 -16.307637 2 C s
130 -16.314060 5 C s 246 -14.402427 9 N s
190 12.051538 7 C py 131 11.661990 5 C px
333 -8.487305 12 N s 45 -8.429766 2 C py
Vector 99 Occ=0.000000D+00 E= 2.158917D-01
MO Center= 2.5D-01, -7.4D-01, 6.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.033542 1 C s 131 15.864007 5 C px
73 14.735333 3 C px 333 13.566366 12 N s
44 13.462647 2 C px 246 -13.057455 9 N s
74 -12.711469 3 C py 130 -11.056616 5 C s
43 -9.609377 2 C s 450 -8.334527 19 H s
Vector 100 Occ=0.000000D+00 E= 2.252468D-01
MO Center= -3.6D-01, -2.5D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.235978 1 C s 43 -16.584586 2 C s
130 -13.899016 5 C s 44 10.124290 2 C px
15 8.567438 1 C px 161 8.322425 6 C py
45 7.582135 2 C py 190 -7.435032 7 C py
131 6.857859 5 C px 450 6.069875 19 H s
Vector 101 Occ=0.000000D+00 E= 2.278125D-01
MO Center= 1.4D-01, -3.7D-01, -6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.355598 1 C s 44 17.282167 2 C px
130 -14.402208 5 C s 43 -14.173340 2 C s
15 7.305560 1 C px 246 6.963743 9 N s
102 6.774178 4 C px 160 4.413006 6 C px
72 4.378656 3 C s 101 -3.394090 4 C s
Vector 102 Occ=0.000000D+00 E= 2.307550D-01
MO Center= 4.1D-01, 7.0D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.751929 4 C px 103 -6.618733 4 C py
73 -6.077316 3 C px 334 5.985562 12 N px
362 -4.353240 13 O s 131 -4.208360 5 C px
44 3.910298 2 C px 248 -3.768347 9 N py
391 3.293151 14 O s 275 -3.271891 10 O s
Vector 103 Occ=0.000000D+00 E= 2.419805D-01
MO Center= 3.6D-02, -1.5D-01, 3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.208218 7 C px 246 -5.646447 9 N s
160 -4.931518 6 C px 131 4.011833 5 C px
304 4.007056 11 O s 248 -3.858553 9 N py
333 -3.824254 12 N s 102 3.379857 4 C px
184 3.327403 7 C s 440 -3.277264 18 H s
Vector 104 Occ=0.000000D+00 E= 2.443478D-01
MO Center= 7.3D-01, -2.0D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.172697 1 C s 44 21.187746 2 C px
43 -18.272378 2 C s 130 -16.575065 5 C s
102 7.394056 4 C px 15 6.634877 1 C px
101 -5.928138 4 C s 161 4.980890 6 C py
184 -4.944168 7 C s 72 4.567805 3 C s
Vector 105 Occ=0.000000D+00 E= 2.482097D-01
MO Center= -1.6D-01, 5.6D-01, 1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.543861 1 C s 43 -17.964477 2 C s
130 -14.367145 5 C s 44 9.882638 2 C px
73 9.875144 3 C px 103 -8.304287 4 C py
15 8.082333 1 C px 440 6.823636 18 H s
131 6.613835 5 C px 101 -6.151659 4 C s
Vector 106 Occ=0.000000D+00 E= 2.548293D-01
MO Center= 2.6D-01, -5.4D-02, -2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.261160 1 C s 43 -10.943014 2 C s
44 10.728426 2 C px 130 -10.356903 5 C s
248 6.246995 9 N py 15 5.009255 1 C px
275 4.426444 10 O s 131 4.338038 5 C px
74 4.096429 3 C py 304 -4.100851 11 O s
Vector 107 Occ=0.000000D+00 E= 2.570079D-01
MO Center= -3.4D-01, -9.8D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 51.347320 1 C s 43 -27.097731 2 C s
44 26.311236 2 C px 130 -25.387939 5 C s
15 11.435799 1 C px 333 10.240876 12 N s
102 8.669313 4 C px 131 8.131146 5 C px
101 -7.790221 4 C s 73 6.847128 3 C px
Vector 108 Occ=0.000000D+00 E= 2.687546D-01
MO Center= 3.6D-02, 8.8D-01, -7.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.979836 1 C s 336 8.302147 12 N pz
391 6.839533 14 O s 75 -6.328153 3 C pz
362 -6.004120 13 O s 131 4.978456 5 C px
44 4.147286 2 C px 334 3.815883 12 N px
450 -3.587110 19 H s 335 3.126685 12 N py
Vector 109 Occ=0.000000D+00 E= 2.734460D-01
MO Center= 7.6D-01, -5.6D-01, 8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 12.564611 9 N py 103 10.419732 4 C py
161 10.441378 6 C py 132 -9.303783 5 C py
14 7.382940 1 C s 304 -7.316681 11 O s
275 6.960156 10 O s 43 -5.341616 2 C s
334 -5.356863 12 N px 44 4.850970 2 C px
Vector 110 Occ=0.000000D+00 E= 2.740108D-01
MO Center= 1.2D+00, -2.2D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.175088 1 C s 103 -10.658431 4 C py
161 -9.591300 6 C py 74 8.965675 3 C py
44 6.956831 2 C px 190 6.964206 7 C py
45 -6.580266 2 C py 450 -6.395181 19 H s
130 -5.216961 5 C s 43 -4.967051 2 C s
Vector 111 Occ=0.000000D+00 E= 2.837105D-01
MO Center= -8.0D-01, 5.8D-01, -5.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.234599 1 C s 333 -16.831671 12 N s
44 12.429960 2 C px 130 -9.656278 5 C s
45 9.105792 2 C py 72 7.444539 3 C s
43 -7.334525 2 C s 246 5.979310 9 N s
335 5.811145 12 N py 103 4.612053 4 C py
Vector 112 Occ=0.000000D+00 E= 2.864658D-01
MO Center= -2.6D-02, 6.3D-03, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.511090 1 C s 103 7.491586 4 C py
161 5.607635 6 C py 440 -5.566570 18 H s
102 5.350254 4 C px 336 3.803272 12 N pz
155 -3.755241 6 C s 439 -3.610735 18 H s
450 3.339006 19 H s 362 -3.264234 13 O s
Vector 113 Occ=0.000000D+00 E= 2.910143D-01
MO Center= 1.6D-02, -2.5D-01, -2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.026592 1 C s 190 5.653307 7 C py
130 -4.942025 5 C s 44 4.343353 2 C px
43 -3.939129 2 C s 249 -3.358249 9 N pz
102 3.221522 4 C px 189 2.823387 7 C px
45 -2.664501 2 C py 74 2.652376 3 C py
Vector 114 Occ=0.000000D+00 E= 2.926107D-01
MO Center= 1.9D-01, 6.5D-02, 5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.923465 1 C s 133 -5.575672 5 C pz
249 5.084068 9 N pz 39 -4.076419 2 C s
44 -3.513166 2 C px 10 3.221608 1 C s
429 -2.808087 17 H s 104 2.743864 4 C pz
333 -2.642074 12 N s 430 -2.411201 17 H s
Vector 115 Occ=0.000000D+00 E= 3.022903D-01
MO Center= -8.8D-01, 1.4D-02, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 21.275140 2 C px 14 15.514100 1 C s
130 -11.944018 5 C s 43 -10.192716 2 C s
131 8.181946 5 C px 15 4.864518 1 C px
72 4.198605 3 C s 246 4.206502 9 N s
97 3.770791 4 C s 101 -3.752928 4 C s
Vector 116 Occ=0.000000D+00 E= 3.096055D-01
MO Center= 1.1D+00, -5.7D-01, 7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.358285 1 C s 44 14.088676 2 C px
160 11.519993 6 C px 43 -11.245734 2 C s
130 -10.539245 5 C s 217 6.058793 8 O s
247 5.371281 9 N px 102 4.800943 4 C px
126 4.712890 5 C s 131 -4.637740 5 C px
Vector 117 Occ=0.000000D+00 E= 3.155377D-01
MO Center= -4.1D-01, -5.0D-03, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.962772 1 C s 44 8.860707 2 C px
130 -8.854655 5 C s 43 -8.591971 2 C s
74 7.932229 3 C py 333 -7.183092 12 N s
160 5.875248 6 C px 16 5.546455 1 C py
72 5.437293 3 C s 133 4.725938 5 C pz
Vector 118 Occ=0.000000D+00 E= 3.212760D-01
MO Center= -8.0D-01, 1.2D+00, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 13.575090 3 C py 44 12.886053 2 C px
73 -11.956092 3 C px 102 8.268810 4 C px
333 -6.318692 12 N s 334 5.234078 12 N px
72 4.914710 3 C s 103 -4.921780 4 C py
130 -4.647678 5 C s 43 -4.047763 2 C s
Vector 119 Occ=0.000000D+00 E= 3.279995D-01
MO Center= -1.5D-01, -3.4D-01, -2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.291761 1 C s 44 19.444941 2 C px
102 15.207154 4 C px 130 -11.809533 5 C s
43 -11.183464 2 C s 190 -8.987592 7 C py
45 8.597215 2 C py 131 -7.655424 5 C px
73 -7.614084 3 C px 72 7.253207 3 C s
Vector 120 Occ=0.000000D+00 E= 3.388150D-01
MO Center= -1.3D+00, -2.6D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.625202 12 N s 73 9.512378 3 C px
102 -8.770959 4 C px 217 -8.259488 8 O s
74 -7.172645 3 C py 248 5.443918 9 N py
362 -4.599260 13 O s 103 4.350129 4 C py
131 4.329959 5 C px 132 -4.305158 5 C py
Vector 121 Occ=0.000000D+00 E= 3.407306D-01
MO Center= -5.6D-01, -1.5D-01, -6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.340669 4 C px 73 -10.383827 3 C px
131 -7.823500 5 C px 189 -7.380723 7 C px
248 -7.218424 9 N py 44 7.162974 2 C px
74 6.614535 3 C py 275 -6.566927 10 O s
132 5.741091 5 C py 103 -5.596530 4 C py
Vector 122 Occ=0.000000D+00 E= 3.461115D-01
MO Center= -1.1D+00, 6.0D-01, -1.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.559864 2 C px 14 11.003852 1 C s
74 10.674461 3 C py 45 -8.809003 2 C py
334 -8.793903 12 N px 190 6.852737 7 C py
17 6.518048 1 C pz 362 6.518145 13 O s
130 -6.353638 5 C s 335 -6.326580 12 N py
Vector 123 Occ=0.000000D+00 E= 3.509656D-01
MO Center= -5.0D-01, -2.0D-01, 3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 17.803982 2 C px 14 12.648216 1 C s
160 10.013431 6 C px 333 -9.266154 12 N s
130 -8.691532 5 C s 43 -8.301762 2 C s
189 -7.571253 7 C px 391 6.952267 14 O s
190 -6.563328 7 C py 72 6.270993 3 C s
Vector 124 Occ=0.000000D+00 E= 3.518753D-01
MO Center= -2.4D-02, 5.2D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.461746 1 C s 102 13.882078 4 C px
44 12.931727 2 C px 43 -12.399412 2 C s
74 12.239647 3 C py 130 -10.862665 5 C s
248 -8.225976 9 N py 304 6.482810 11 O s
103 -6.302458 4 C py 45 -5.846482 2 C py
Vector 125 Occ=0.000000D+00 E= 3.679719D-01
MO Center= -8.6D-01, -2.3D-03, -8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.778572 1 C s 44 13.157306 2 C px
190 -10.970752 7 C py 391 -9.822758 14 O s
45 8.828172 2 C py 43 -8.359273 2 C s
333 8.371063 12 N s 102 8.135662 4 C px
217 -7.617669 8 O s 130 -6.998509 5 C s
Vector 126 Occ=0.000000D+00 E= 3.803849D-01
MO Center= 7.2D-01, -2.1D-02, 7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.780585 1 C s 44 22.191175 2 C px
130 -14.314323 5 C s 43 -12.440425 2 C s
246 -11.297858 9 N s 333 -10.122972 12 N s
131 9.073266 5 C px 72 8.581251 3 C s
247 -8.030388 9 N px 362 6.726352 13 O s
Vector 127 Occ=0.000000D+00 E= 3.888970D-01
MO Center= 1.5D+00, 3.5D-02, 2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 26.588500 9 N s 14 -23.380112 1 C s
44 -16.150330 2 C px 131 -15.995732 5 C px
130 11.933245 5 C s 275 -11.749072 10 O s
333 -10.993682 12 N s 304 -10.424112 11 O s
247 8.703457 9 N px 43 8.324299 2 C s
Vector 128 Occ=0.000000D+00 E= 3.977869D-01
MO Center= -4.4D-01, 8.0D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 23.370096 12 N s 74 -13.877104 3 C py
362 -12.909237 13 O s 335 8.487416 12 N py
44 -7.639384 2 C px 190 -7.512413 7 C py
131 -6.728260 5 C px 45 6.527764 2 C py
14 -6.422754 1 C s 130 5.507955 5 C s
Vector 129 Occ=0.000000D+00 E= 4.019468D-01
MO Center= -7.2D-01, -3.6D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 13.750534 2 C px 73 -9.938905 3 C px
102 7.465560 4 C px 189 -6.440522 7 C px
160 5.964370 6 C px 39 -5.183936 2 C s
188 4.555260 7 C s 333 -4.427185 12 N s
391 4.376219 14 O s 72 4.231727 3 C s
Vector 130 Occ=0.000000D+00 E= 4.134751D-01
MO Center= -9.0D-01, -2.0D-01, 4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 13.185209 14 O s 333 -10.926360 12 N s
334 8.061149 12 N px 336 7.603229 12 N pz
362 -6.691019 13 O s 217 -5.919921 8 O s
248 -5.864456 9 N py 74 5.366182 3 C py
155 5.229694 6 C s 102 5.065457 4 C px
Vector 131 Occ=0.000000D+00 E= 4.183699D-01
MO Center= 2.6D-01, -8.7D-02, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 22.306856 12 N s 14 21.702939 1 C s
44 16.294343 2 C px 74 -14.614610 3 C py
130 -11.675444 5 C s 43 -9.893693 2 C s
131 9.548846 5 C px 73 8.248422 3 C px
304 8.279437 11 O s 391 -7.733812 14 O s
Vector 132 Occ=0.000000D+00 E= 4.337024D-01
MO Center= 7.0D-01, -1.8D-01, 2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.895338 1 C s 131 18.524853 5 C px
44 17.986463 2 C px 246 -17.467912 9 N s
130 -15.482374 5 C s 43 -14.023266 2 C s
275 10.627365 10 O s 97 9.038745 4 C s
247 -8.231264 9 N px 184 -7.237675 7 C s
Vector 133 Occ=0.000000D+00 E= 4.414539D-01
MO Center= -4.3D-01, -3.7D-01, 1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.189429 1 C s 391 -10.146570 14 O s
246 -9.921657 9 N s 43 -9.193000 2 C s
130 -8.573853 5 C s 44 7.830991 2 C px
131 7.747446 5 C px 334 -7.502702 12 N px
362 6.522382 13 O s 155 6.336744 6 C s
Vector 134 Occ=0.000000D+00 E= 4.444193D-01
MO Center= -2.7D-01, -2.9D-01, 2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.408046 1 C s 304 -8.126244 11 O s
43 -7.956398 2 C s 44 7.783923 2 C px
246 7.388606 9 N s 130 -7.323802 5 C s
190 5.617435 7 C py 74 4.668148 3 C py
362 -4.294785 13 O s 248 4.032301 9 N py
Vector 135 Occ=0.000000D+00 E= 4.536083D-01
MO Center= -2.9D-01, -5.2D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.319565 1 C s 43 -20.768481 2 C s
44 20.429932 2 C px 246 18.122832 9 N s
130 -17.819526 5 C s 304 -10.782679 11 O s
15 7.672814 1 C px 10 7.278000 1 C s
102 5.736199 4 C px 97 -5.493623 4 C s
Vector 136 Occ=0.000000D+00 E= 4.587931D-01
MO Center= -4.0D-01, 5.2D-01, 5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -13.460750 13 O s 14 12.414176 1 C s
73 10.167739 3 C px 333 9.856525 12 N s
336 7.819477 12 N pz 391 7.539272 14 O s
74 -6.803174 3 C py 97 -6.727534 4 C s
43 -5.335022 2 C s 102 -5.158309 4 C px
Vector 137 Occ=0.000000D+00 E= 4.604138D-01
MO Center= -5.5D-01, -8.9D-01, 1.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.747289 1 C s 43 -31.312427 2 C s
44 29.498813 2 C px 130 -26.990989 5 C s
74 16.929749 3 C py 102 12.871068 4 C px
333 -12.870837 12 N s 15 12.292537 1 C px
246 9.707968 9 N s 72 8.509269 3 C s
Vector 138 Occ=0.000000D+00 E= 4.700163D-01
MO Center= 7.8D-01, -1.4D+00, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.968882 1 C s 304 7.626437 11 O s
248 -7.399154 9 N py 44 6.626578 2 C px
43 -6.321852 2 C s 102 6.288478 4 C px
275 -5.943092 10 O s 74 5.658410 3 C py
130 -5.568923 5 C s 333 -4.666337 12 N s
Vector 139 Occ=0.000000D+00 E= 4.767884D-01
MO Center= -1.3D+00, 5.7D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.127051 1 C s 44 14.888106 2 C px
391 14.023374 14 O s 43 -12.635471 2 C s
130 -12.210783 5 C s 275 10.118991 10 O s
362 -9.669475 13 O s 248 7.913608 9 N py
304 -7.935316 11 O s 336 7.404496 12 N pz
Vector 140 Occ=0.000000D+00 E= 4.906516D-01
MO Center= 4.2D-02, -1.7D-01, -8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.930603 1 C s 275 13.961771 10 O s
248 13.265155 9 N py 131 12.577466 5 C px
44 10.723442 2 C px 246 -10.568413 9 N s
130 -10.212268 5 C s 73 10.159830 3 C px
391 -9.363159 14 O s 304 -8.852094 11 O s
Vector 141 Occ=0.000000D+00 E= 4.937538D-01
MO Center= 2.2D-01, -4.0D-01, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.649521 1 C s 44 19.348312 2 C px
130 -15.453036 5 C s 43 -14.202621 2 C s
304 8.972051 11 O s 102 7.980260 4 C px
184 -7.722762 7 C s 248 -7.631527 9 N py
131 7.548796 5 C px 15 7.113787 1 C px
Vector 142 Occ=0.000000D+00 E= 5.003836D-01
MO Center= 1.1D+00, -5.0D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 18.759556 9 N py 275 17.165873 10 O s
304 -17.067756 11 O s 14 -14.830114 1 C s
102 -9.261189 4 C px 44 -8.881204 2 C px
103 7.397560 4 C py 161 7.372950 6 C py
132 -7.302910 5 C py 130 7.207403 5 C s
center of mass
--------------
x = 0.07338786 y = 0.06000202 z = 0.00576594
moments of inertia (a.u.)
------------------
2020.782078802395 447.272594155957 -105.915556140875
447.272594155957 3218.731540823721 -135.852689996569
-105.915556140875 -135.852689996569 5063.989010311982
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 -0.862405 -0.300636 -0.300636 -0.261133
1 0 1 0 -1.827158 -0.931632 -0.931632 0.036106
1 0 0 1 -0.083492 -0.117254 -0.117254 0.151016
2 2 0 0 -70.988702 -850.981270 -850.981270 1630.973837
2 1 1 0 3.876133 107.054363 107.054363 -210.232593
2 1 0 1 -1.101120 -28.192052 -28.192052 55.282985
2 0 2 0 -58.217532 -535.022216 -535.022216 1011.826899
2 0 1 1 -0.749546 -35.886004 -35.886004 71.022463
2 0 0 2 -59.852624 -53.386537 -53.386537 46.920450
Line search:
step= 1.00 grad=-1.2D-02 hess= 7.7D-03 energy= -755.246500 mode=downhill
new step= 0.77 predicted energy= -755.246915
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.92425276 -0.64169499 -0.08992855
2 C 6.0000 -1.42974335 -0.50363388 -0.04361148
3 C 6.0000 -0.74794872 0.71376556 0.05941780
4 C 6.0000 0.63684132 0.83193915 0.13096076
5 C 6.0000 1.37589265 -0.33472221 0.04245475
6 C 6.0000 0.77191024 -1.58123737 -0.06775221
7 C 6.0000 -0.61900034 -1.65989167 -0.08839126
8 O 8.0000 -1.26649871 -2.86046187 -0.17220303
9 N 7.0000 2.85645357 -0.25521702 0.04729631
10 O 8.0000 3.48062808 -1.30309558 -0.17880710
11 O 8.0000 3.36264625 0.85012125 0.27470806
12 N 7.0000 -1.50433124 1.99313293 0.05643623
13 O 8.0000 -1.12052839 2.87490298 0.83360371
14 O 8.0000 -2.44570529 2.08901692 -0.74197402
15 H 1.0000 -3.42480653 0.16391327 0.44716645
16 H 1.0000 -3.22357576 -1.60107614 0.33336755
17 H 1.0000 -3.27841900 -0.60742783 -1.12524175
18 H 1.0000 1.11300073 1.79778011 0.23753789
19 H 1.0000 1.39122557 -2.46972498 -0.13665307
20 H 1.0000 -0.61468239 -3.58417260 -0.20276131
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 884.4951351167
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2000676937 0.0297072096 0.1153929218
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
N 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
O 0.60 49 19.0 434
N 0.65 49 17.0 434
H 0.35 45 17.0 434
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 : 3.58690E-07
Largest S eigenvalue : 5.94915E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.59D-07 9.62D-07 1.09D-06 2.76D-06 3.62D-06 5.95D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Time after variat. SCF: 386.1
Time prior to 1st pass: 386.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248400
Stack Space remaining (MW): 62.26 62256204
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -755.2466323003 -1.64D+03 1.67D-04 2.17D-03 397.0
d= 0,ls=0.0,diis 2 -755.2468244976 -1.92D-04 5.47D-05 3.27D-04 407.9
d= 0,ls=0.0,diis 3 -755.2467579050 6.66D-05 4.67D-05 1.02D-03 418.7
d= 0,ls=0.0,diis 4 -755.2468315580 -7.37D-05 2.08D-05 2.72D-04 429.6
d= 0,ls=0.0,diis 5 -755.2468560756 -2.45D-05 6.98D-06 3.07D-05 440.5
d= 0,ls=0.0,diis 6 -755.2468587558 -2.68D-06 1.92D-06 1.52D-06 451.3
d= 0,ls=0.0,diis 7 -755.2468588544 -9.86D-08 1.22D-06 5.15D-07 462.2
Total DFT energy = -755.246858854409
One electron energy = -2786.118282188597
Coulomb energy = 1242.373683350396
Exchange-Corr. energy = -95.997395132914
Nuclear repulsion energy = 884.495135116706
Numeric. integr. density = 101.999956465878
Total iterative time = 76.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.909333D+00
MO Center= -2.9D+00, -6.4D-01, -9.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565821 1 C s 2 0.450739 1 C s
Vector 15 Occ=2.000000D+00 E=-1.150313D+00
MO Center= -1.6D+00, 2.2D+00, 5.1D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.395913 12 N s 354 0.264294 13 O s
383 0.264105 14 O s 329 0.150414 12 N s
Vector 16 Occ=2.000000D+00 E=-1.146814D+00
MO Center= 3.1D+00, -2.3D-01, 4.9D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.396904 9 N s 296 0.265182 11 O s
267 0.261039 10 O s
Vector 17 Occ=2.000000D+00 E=-1.021737D+00
MO Center= -1.0D+00, -2.7D+00, -1.6D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.502866 8 O s 213 0.339801 8 O s
205 -0.169758 8 O s
Vector 18 Occ=2.000000D+00 E=-9.898483D-01
MO Center= -1.7D+00, 2.3D+00, 4.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.357615 13 O s 383 -0.358445 14 O s
387 -0.232948 14 O s 358 0.230813 13 O s
328 0.150753 12 N pz
Vector 19 Occ=2.000000D+00 E=-9.863993D-01
MO Center= 3.2D+00, -2.5D-01, 4.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.356872 10 O s 296 -0.353461 11 O s
271 0.250235 10 O s 300 -0.247187 11 O s
240 -0.207000 9 N py
Vector 20 Occ=2.000000D+00 E=-8.499549D-01
MO Center= 2.7D-02, -1.5D-01, 1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.243913 3 C s 122 0.231101 5 C s
93 0.203754 4 C s 35 0.186178 2 C s
151 0.166423 6 C s
Vector 21 Occ=2.000000D+00 E=-7.830395D-01
MO Center= 2.3D-01, -7.0D-02, 1.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.272899 5 C s 64 -0.211391 3 C s
35 -0.201407 2 C s 151 0.157433 6 C s
Vector 22 Occ=2.000000D+00 E=-7.483237D-01
MO Center= -6.5D-01, -2.4D-01, -5.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.250939 7 C s 93 -0.190237 4 C s
35 0.182978 2 C s 64 -0.176655 3 C s
151 0.151173 6 C s
Vector 23 Occ=2.000000D+00 E=-7.015956D-01
MO Center= -2.1D-01, -6.8D-01, -3.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.263973 1 C s 151 -0.203031 6 C s
14 0.181736 1 C s 238 0.170092 9 N s
Vector 24 Occ=2.000000D+00 E=-6.697896D-01
MO Center= 4.8D-02, 5.9D-01, 3.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.290993 4 C s 325 -0.217419 12 N s
151 -0.174985 6 C s 383 0.155694 14 O s
Vector 25 Occ=2.000000D+00 E=-6.317374D-01
MO Center= -7.8D-01, -9.9D-01, -6.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.284633 1 C s 151 0.184573 6 C s
238 -0.172182 9 N s 180 -0.165334 7 C s
Vector 26 Occ=2.000000D+00 E=-6.022596D-01
MO Center= -9.4D-01, -8.4D-01, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.204394 8 O py 180 0.166521 7 C s
35 -0.165300 2 C s
Vector 27 Occ=2.000000D+00 E=-5.524844D-01
MO Center= 3.7D-01, 3.1D-01, -2.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -0.209112 9 N s 122 0.198136 5 C s
325 0.191159 12 N s 387 -0.175051 14 O s
383 -0.168142 14 O s 267 0.159677 10 O s
271 0.156912 10 O s 296 0.156574 11 O s
300 0.153042 11 O s
Vector 28 Occ=2.000000D+00 E=-5.335173D-01
MO Center= 2.6D-01, 4.3D-01, 3.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.244598 1 C s 325 -0.176925 12 N s
44 0.173311 2 C px 358 0.170714 13 O s
300 0.169450 11 O s 354 0.168922 13 O s
296 0.167233 11 O s 383 0.163237 14 O s
387 0.163456 14 O s 238 -0.152753 9 N s
Vector 29 Occ=2.000000D+00 E=-5.166040D-01
MO Center= 5.7D-01, -3.2D-01, -1.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.287156 1 C s 44 0.207595 2 C px
271 0.151748 10 O s
Vector 30 Occ=2.000000D+00 E=-5.089436D-01
MO Center= -2.1D-01, 5.9D-01, 3.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.157222 12 N pz
Vector 31 Occ=2.000000D+00 E=-4.997526D-01
MO Center= 2.7D+00, -2.0D-01, 6.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.327372 9 N pz 237 0.212694 9 N pz
245 0.205863 9 N pz 299 0.166050 11 O pz
270 0.158654 10 O pz
Vector 32 Occ=2.000000D+00 E=-4.894581D-01
MO Center= -8.1D-02, 7.2D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.153124 13 O s
Vector 33 Occ=2.000000D+00 E=-4.835100D-01
MO Center= -1.5D+00, 1.3D+00, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.235757 14 O s 383 0.203169 14 O s
328 0.199969 12 N pz 14 0.185990 1 C s
384 -0.182298 14 O px 358 -0.172416 13 O s
356 -0.160181 13 O py
Vector 34 Occ=2.000000D+00 E=-4.733457D-01
MO Center= 2.0D+00, 2.1D-01, 6.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.214946 9 N py 271 0.208890 10 O s
300 -0.207919 11 O s 267 0.168534 10 O s
296 -0.163791 11 O s 298 -0.152674 11 O py
Vector 35 Occ=2.000000D+00 E=-4.652719D-01
MO Center= 1.5D-01, -3.7D-01, 2.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.138503 2 C s 300 -0.125884 11 O s
Vector 36 Occ=2.000000D+00 E=-4.543253D-01
MO Center= -5.1D-01, 3.7D-01, 2.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.140799 4 C px 326 0.139439 12 N px
Vector 37 Occ=2.000000D+00 E=-4.258223D-01
MO Center= -1.3D+00, -1.1D+00, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.184120 7 C pz 212 0.178316 8 O pz
38 0.154676 2 C pz 216 0.153899 8 O pz
Vector 38 Occ=2.000000D+00 E=-3.985602D-01
MO Center= -3.1D-01, -2.0D-01, 6.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.193941 4 C py
Vector 39 Occ=2.000000D+00 E=-3.938191D-01
MO Center= -1.1D+00, -1.4D+00, -7.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.229312 8 O px 214 0.191249 8 O px
40 -0.158830 2 C px 206 0.159349 8 O px
36 -0.156874 2 C px
Vector 40 Occ=2.000000D+00 E=-3.825728D-01
MO Center= -2.1D+00, -1.2D+00, -2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231724 1 C pz 428 -0.195809 17 H s
212 -0.193885 8 O pz 216 -0.165494 8 O pz
5 0.163770 1 C pz
Vector 41 Occ=2.000000D+00 E=-3.670209D-01
MO Center= -1.7D+00, -9.0D-01, -3.8D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.167576 7 C px 408 0.165664 15 H s
8 0.156462 1 C py
Vector 42 Occ=2.000000D+00 E=-3.582175D-01
MO Center= -1.5D+00, -1.2D+00, -9.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.222499 8 O px 214 0.175076 8 O px
8 -0.166860 1 C py 206 0.154811 8 O px
Vector 43 Occ=2.000000D+00 E=-3.513932D-01
MO Center= -1.2D-01, -5.5D-01, -1.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.219584 8 O pz 216 0.193806 8 O pz
96 -0.187181 4 C pz 125 -0.171956 5 C pz
67 -0.161456 3 C pz
Vector 44 Occ=2.000000D+00 E=-2.999853D-01
MO Center= -1.7D+00, 2.4D+00, 5.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.240472 1 C s 386 -0.224006 14 O pz
74 0.219397 3 C py 357 0.216695 13 O pz
355 -0.211359 13 O px 44 0.209120 2 C px
390 -0.201611 14 O pz 384 0.196924 14 O px
361 0.190083 13 O pz 359 -0.186828 13 O px
Vector 45 Occ=2.000000D+00 E=-2.988837D-01
MO Center= 3.1D+00, -1.5D-01, 5.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -0.313339 11 O pz 270 0.291047 10 O pz
303 -0.273784 11 O pz 274 0.254978 10 O pz
295 -0.214232 11 O pz 266 0.199200 10 O pz
14 0.165178 1 C s
Vector 46 Occ=2.000000D+00 E=-2.891793D-01
MO Center= -1.1D-01, 3.3D-01, 8.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.177295 13 O px 67 0.175952 3 C pz
125 -0.167981 5 C pz 154 -0.167651 6 C pz
359 0.156498 13 O px
Vector 47 Occ=2.000000D+00 E=-2.871026D-01
MO Center= 8.8D-01, 7.3D-01, -6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.244993 1 C s 268 -0.216627 10 O px
385 -0.206448 14 O py 297 -0.199656 11 O px
44 0.196231 2 C px 272 -0.192973 10 O px
389 -0.186919 14 O py 301 -0.177496 11 O px
264 -0.152380 10 O px
Vector 48 Occ=2.000000D+00 E=-2.787537D-01
MO Center= 5.4D-01, 1.1D+00, 6.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.266549 1 C s 297 -0.199815 11 O px
268 -0.184831 10 O px 385 0.183650 14 O py
356 0.181763 13 O py 301 -0.178798 11 O px
44 0.173651 2 C px 389 0.168151 14 O py
272 -0.165035 10 O px 333 0.162731 12 N s
Vector 49 Occ=2.000000D+00 E=-2.651191D-01
MO Center= 2.8D+00, 2.1D-02, 7.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.258141 11 O px 301 0.244064 11 O px
268 -0.214897 10 O px 272 -0.207160 10 O px
269 -0.201896 10 O py 298 -0.179282 11 O py
293 0.176614 11 O px 14 -0.166520 1 C s
273 -0.167284 10 O py 248 0.156023 9 N py
Vector 50 Occ=2.000000D+00 E=-2.594498D-01
MO Center= -9.3D-01, 1.2D+00, -4.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.242051 14 O py 389 0.228678 14 O py
381 0.166716 14 O py 355 0.163699 13 O px
Vector 51 Occ=2.000000D+00 E=-2.474717D-01
MO Center= -3.3D-01, -8.5D-01, -1.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.230001 8 O pz 216 0.216465 8 O pz
96 0.199778 4 C pz 183 -0.180645 7 C pz
100 0.165928 4 C pz 187 -0.156966 7 C pz
208 0.157311 8 O pz 154 -0.155687 6 C pz
Vector 52 Occ=0.000000D+00 E=-1.469566D-01
MO Center= 1.3D+00, -2.6D-02, 2.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.254397 9 N pz 241 0.242019 9 N pz
303 -0.208140 11 O pz 299 -0.199157 11 O pz
274 -0.198026 10 O pz 270 -0.186106 10 O pz
42 0.172810 2 C pz 158 -0.172345 6 C pz
38 0.168149 2 C pz 237 0.159072 9 N pz
Vector 53 Occ=0.000000D+00 E=-1.390781D-01
MO Center= -3.8D-01, 1.5D+00, 5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.257802 1 C s 332 -0.219329 12 N pz
328 -0.202330 12 N pz 330 0.199634 12 N px
326 0.181264 12 N px 245 -0.169786 9 N pz
390 0.169211 14 O pz 44 0.166840 2 C px
361 0.160881 13 O pz 100 0.158080 4 C pz
Vector 54 Occ=0.000000D+00 E=-7.260020D-02
MO Center= -3.3D-01, -1.1D-01, 1.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.632729 1 C s 75 0.347252 3 C pz
187 -0.328287 7 C pz 71 0.321355 3 C pz
43 -0.305377 2 C s 162 0.304850 6 C pz
44 0.280297 2 C px 130 -0.267521 5 C s
158 0.262237 6 C pz 67 0.252323 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.915596D-02
MO Center= 4.9D-01, -3.9D-01, -9.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.367235 2 C pz 129 0.345412 5 C pz
42 0.300087 2 C pz 133 0.293226 5 C pz
245 -0.256372 9 N pz 125 0.254607 5 C pz
187 -0.248059 7 C pz 75 -0.235392 3 C pz
241 -0.225640 9 N pz 38 0.218500 2 C pz
Vector 56 Occ=0.000000D+00 E=-4.826095D-02
MO Center= -3.3D-01, -3.6D+00, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.007971 1 C s 450 -0.931281 19 H s
460 -0.850584 20 H s 459 -0.678001 20 H s
160 0.661651 6 C px 131 -0.437803 5 C px
217 0.432728 8 O s 44 0.407095 2 C px
333 0.402694 12 N s 74 -0.361816 3 C py
Vector 57 Occ=0.000000D+00 E=-1.738831D-02
MO Center= -2.2D+00, -1.1D+00, -5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.509169 1 C s 43 -2.267959 2 C s
130 -2.115599 5 C s 246 1.463690 9 N s
430 -1.245620 17 H s 44 1.079663 2 C px
333 1.078442 12 N s 450 0.952756 19 H s
410 -0.907518 15 H s 10 0.787501 1 C s
Vector 58 Occ=0.000000D+00 E=-9.602572D-03
MO Center= 9.9D-01, 1.0D-01, 2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.337546 18 H s 450 1.921302 19 H s
131 1.896737 5 C px 103 -1.607517 4 C py
246 -1.503014 9 N s 160 -1.415248 6 C px
102 -1.323094 4 C px 74 0.860328 3 C py
460 -0.777347 20 H s 161 0.655415 6 C py
Vector 59 Occ=0.000000D+00 E= 9.113338D-03
MO Center= -8.8D-01, 4.7D-02, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.465467 1 C s 246 -3.581775 9 N s
333 -2.790181 12 N s 131 2.583584 5 C px
161 1.947635 6 C py 410 -1.785417 15 H s
72 1.414828 3 C s 450 1.372142 19 H s
190 -1.168213 7 C py 362 1.120817 13 O s
Vector 60 Occ=0.000000D+00 E= 1.646747D-02
MO Center= -2.3D+00, -1.0D+00, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 3.243318 17 H s 14 -2.882299 1 C s
420 -2.347370 16 H s 131 -1.202673 5 C px
17 1.183109 1 C pz 43 1.152586 2 C s
246 1.104363 9 N s 15 -1.032038 1 C px
410 -0.984996 15 H s 73 -0.958917 3 C px
Vector 61 Occ=0.000000D+00 E= 1.795067D-02
MO Center= 5.1D-01, -8.0D-01, -1.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.454205 1 C s 450 -4.077974 19 H s
103 -3.099165 4 C py 440 3.006769 18 H s
74 2.669042 3 C py 161 -2.272988 6 C py
160 1.694920 6 C px 43 -1.667634 2 C s
44 1.609965 2 C px 130 -1.528036 5 C s
Vector 62 Occ=0.000000D+00 E= 2.633402D-02
MO Center= -2.2D+00, -5.8D-01, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 3.323514 16 H s 410 -2.605206 15 H s
16 1.552434 1 C py 440 1.534158 18 H s
333 1.341546 12 N s 131 1.314557 5 C px
450 -1.156991 19 H s 73 1.017173 3 C px
74 -0.913430 3 C py 102 -0.770904 4 C px
Vector 63 Occ=0.000000D+00 E= 3.286675D-02
MO Center= -3.5D-01, -8.7D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.949196 1 C s 44 2.584381 2 C px
43 -2.405249 2 C s 130 -2.221480 5 C s
430 1.841899 17 H s 162 1.390561 6 C pz
410 -1.317898 15 H s 102 1.185517 4 C px
133 -1.189361 5 C pz 104 1.152278 4 C pz
Vector 64 Occ=0.000000D+00 E= 4.241666D-02
MO Center= -1.2D+00, -3.8D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.389110 1 C s 43 -4.116526 2 C s
130 -3.474791 5 C s 44 3.120486 2 C px
74 3.003186 3 C py 15 2.577336 1 C px
131 -2.511406 5 C px 102 2.308512 4 C px
333 -2.150783 12 N s 410 -2.057967 15 H s
Vector 65 Occ=0.000000D+00 E= 5.386623D-02
MO Center= -6.5D-01, -4.2D-01, -6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.107885 1 C s 44 5.397400 2 C px
43 -5.091005 2 C s 130 -4.204927 5 C s
15 3.562889 1 C px 131 2.678718 5 C px
410 2.394825 15 H s 73 2.365436 3 C px
440 -2.342390 18 H s 161 2.326960 6 C py
Vector 66 Occ=0.000000D+00 E= 5.805911D-02
MO Center= -4.4D-01, -1.4D+00, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.727226 3 C py 190 4.156705 7 C py
460 2.839965 20 H s 246 -2.695045 9 N s
333 -2.104787 12 N s 217 1.957108 8 O s
131 1.887382 5 C px 45 -1.862643 2 C py
440 -1.819865 18 H s 161 1.392975 6 C py
Vector 67 Occ=0.000000D+00 E= 6.075950D-02
MO Center= 1.9D-01, -5.6D-01, 7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.742172 19 H s 74 2.487326 3 C py
43 -2.338627 2 C s 131 -2.281744 5 C px
73 -2.148424 3 C px 130 -1.947518 5 C s
333 -1.940697 12 N s 14 1.855090 1 C s
246 1.613779 9 N s 101 -1.454676 4 C s
Vector 68 Occ=0.000000D+00 E= 7.004054D-02
MO Center= -7.7D-02, -6.4D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.033730 1 C s 43 -6.825494 2 C s
130 -5.888612 5 C s 44 4.223233 2 C px
15 3.399670 1 C px 74 3.001477 3 C py
246 2.889105 9 N s 333 -2.820201 12 N s
101 -2.284132 4 C s 190 2.133855 7 C py
Vector 69 Occ=0.000000D+00 E= 7.249403D-02
MO Center= 2.2D-01, -3.6D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.675269 1 C s 44 10.197666 2 C px
43 -9.198147 2 C s 130 -8.303301 5 C s
15 4.708250 1 C px 74 4.328881 3 C py
102 3.752700 4 C px 72 3.572781 3 C s
450 -2.869360 19 H s 333 -2.802995 12 N s
Vector 70 Occ=0.000000D+00 E= 7.760317D-02
MO Center= -1.1D+00, -1.2D+00, -1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.307115 1 C s 44 5.810013 2 C px
43 -4.453941 2 C s 130 -3.712037 5 C s
190 -3.666831 7 C py 430 -3.020983 17 H s
72 2.802146 3 C s 460 -2.537579 20 H s
45 2.501404 2 C py 46 2.497042 2 C pz
Vector 71 Occ=0.000000D+00 E= 7.785389D-02
MO Center= 1.7D-01, -9.2D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.912430 1 C s 43 -9.085263 2 C s
130 -7.581414 5 C s 44 6.056144 2 C px
190 -4.780444 7 C py 450 4.736846 19 H s
333 4.542212 12 N s 161 4.215561 6 C py
15 3.837805 1 C px 101 -3.222335 4 C s
Vector 72 Occ=0.000000D+00 E= 8.704647D-02
MO Center= -7.1D-01, -3.1D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.837730 1 C py 410 -2.426398 15 H s
162 -2.312787 6 C pz 333 2.192914 12 N s
103 -2.165710 4 C py 191 1.938184 7 C pz
391 -1.781833 14 O s 420 1.772169 16 H s
131 1.613821 5 C px 440 1.531240 18 H s
Vector 73 Occ=0.000000D+00 E= 9.329895D-02
MO Center= -5.9D-02, -3.8D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -3.827847 18 H s 103 3.708182 4 C py
161 3.654086 6 C py 450 3.460610 19 H s
333 -2.895816 12 N s 15 -2.802240 1 C px
410 -2.701425 15 H s 73 -2.659885 3 C px
246 2.544758 9 N s 75 2.414711 3 C pz
Vector 74 Occ=0.000000D+00 E= 9.539049D-02
MO Center= -3.6D-01, -2.5D-01, -5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.796494 1 C s 16 2.503578 1 C py
103 2.482007 4 C py 246 2.177845 9 N s
75 -1.896581 3 C pz 333 -1.905466 12 N s
430 -1.884316 17 H s 420 1.854551 16 H s
161 1.702515 6 C py 362 1.652602 13 O s
Vector 75 Occ=0.000000D+00 E= 1.025752D-01
MO Center= -6.1D-01, -6.6D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.074968 6 C px 450 -3.925094 19 H s
248 2.931021 9 N py 410 2.635996 15 H s
131 -2.610585 5 C px 189 -2.616768 7 C px
304 -2.512605 11 O s 14 -2.312586 1 C s
44 2.231573 2 C px 132 -2.163330 5 C py
Vector 76 Occ=0.000000D+00 E= 1.070929D-01
MO Center= -1.9D-01, 3.7D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.915131 1 C s 44 13.201381 2 C px
43 -11.700025 2 C s 130 -10.723329 5 C s
102 8.075623 4 C px 160 5.343819 6 C px
15 5.206143 1 C px 131 -3.861133 5 C px
72 3.771039 3 C s 246 3.207602 9 N s
Vector 77 Occ=0.000000D+00 E= 1.117763D-01
MO Center= -1.3D+00, 2.3D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.830818 1 C s 43 -4.548474 2 C s
130 -4.184565 5 C s 362 -3.806715 13 O s
430 -3.461535 17 H s 133 -3.129172 5 C pz
104 2.834393 4 C pz 333 2.813442 12 N s
336 2.780502 12 N pz 44 2.407576 2 C px
Vector 78 Occ=0.000000D+00 E= 1.151691D-01
MO Center= -1.2D+00, -2.9D-01, -1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.531517 1 C s 103 -4.103493 4 C py
43 -3.450516 2 C s 440 3.406034 18 H s
130 -3.281402 5 C s 391 -3.039256 14 O s
430 -3.017750 17 H s 410 -2.576738 15 H s
420 -2.334305 16 H s 74 2.219522 3 C py
Vector 79 Occ=0.000000D+00 E= 1.204367D-01
MO Center= 5.2D-01, -9.3D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 7.436182 19 H s 160 -5.608240 6 C px
333 -5.323292 12 N s 74 5.175336 3 C py
103 -3.768188 4 C py 14 -3.715396 1 C s
362 3.337974 13 O s 73 -3.059025 3 C px
161 2.841218 6 C py 420 2.790862 16 H s
Vector 80 Occ=0.000000D+00 E= 1.300735D-01
MO Center= 1.2D+00, -4.1D-01, -1.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.956220 1 C s 246 -15.057250 9 N s
43 -13.827788 2 C s 131 12.153559 5 C px
130 -11.920632 5 C s 44 10.441837 2 C px
15 7.973425 1 C px 73 7.289464 3 C px
275 5.104549 10 O s 304 5.022728 11 O s
Vector 81 Occ=0.000000D+00 E= 1.324518D-01
MO Center= 1.9D-01, 1.0D+00, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -8.486310 18 H s 103 7.848922 4 C py
45 4.737488 2 C py 333 4.520274 12 N s
102 4.211710 4 C px 16 -3.851181 1 C py
161 3.868241 6 C py 450 3.574921 19 H s
74 -3.501511 3 C py 14 3.394632 1 C s
Vector 82 Occ=0.000000D+00 E= 1.333856D-01
MO Center= -2.3D+00, -9.9D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.641286 16 H s 410 -4.248597 15 H s
16 3.925111 1 C py 333 3.282055 12 N s
73 3.061491 3 C px 131 2.483011 5 C px
14 2.278996 1 C s 248 2.273428 9 N py
189 2.139697 7 C px 102 -1.915788 4 C px
Vector 83 Occ=0.000000D+00 E= 1.376336D-01
MO Center= -2.2D+00, -4.0D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.661867 2 C px 430 7.009596 17 H s
410 -6.605975 15 H s 17 6.298144 1 C pz
14 5.972717 1 C s 73 -4.885182 3 C px
102 4.899111 4 C px 131 -4.528557 5 C px
160 4.258980 6 C px 246 4.121989 9 N s
Vector 84 Occ=0.000000D+00 E= 1.418491D-01
MO Center= -7.8D-01, -4.8D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.277413 16 H s 191 -4.191196 7 C pz
16 4.095076 1 C py 131 3.561747 5 C px
73 3.398910 3 C px 46 3.180695 2 C pz
162 3.133481 6 C pz 103 2.808439 4 C py
74 -2.766975 3 C py 430 -2.648371 17 H s
Vector 85 Occ=0.000000D+00 E= 1.440082D-01
MO Center= 1.3D-01, -2.8D-01, 6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.998544 1 C s 44 8.764795 2 C px
43 -7.345966 2 C s 130 -7.258161 5 C s
161 -6.550609 6 C py 190 6.386580 7 C py
246 6.159074 9 N s 74 5.810362 3 C py
102 5.626324 4 C px 103 -5.591128 4 C py
Vector 86 Occ=0.000000D+00 E= 1.510789D-01
MO Center= -3.3D-01, 7.5D-01, -4.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.239696 14 O s 333 -3.933069 12 N s
336 3.929980 12 N pz 334 3.782898 12 N px
133 3.679770 5 C pz 44 3.595140 2 C px
131 -3.151495 5 C px 162 -3.159187 6 C pz
362 -3.061561 13 O s 104 -2.988227 4 C pz
Vector 87 Occ=0.000000D+00 E= 1.558709D-01
MO Center= -3.7D-01, -3.7D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.885154 1 C s 44 12.092047 2 C px
43 -11.036224 2 C s 130 -9.788364 5 C s
74 8.311720 3 C py 333 -7.711930 12 N s
246 -6.072185 9 N s 15 5.916487 1 C px
72 5.659965 3 C s 131 5.584233 5 C px
Vector 88 Occ=0.000000D+00 E= 1.581873D-01
MO Center= -7.0D-01, 1.1D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.804097 7 C px 410 4.794279 15 H s
14 4.406808 1 C s 15 3.531180 1 C px
16 -3.518614 1 C py 43 -3.058671 2 C s
450 -3.059955 19 H s 362 3.012126 13 O s
190 2.937364 7 C py 333 -2.679403 12 N s
Vector 89 Occ=0.000000D+00 E= 1.642938D-01
MO Center= -3.5D-01, -1.0D+00, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -7.660646 7 C py 46 7.351540 2 C pz
161 6.551978 6 C py 75 -6.232689 3 C pz
45 5.947679 2 C py 248 4.748832 9 N py
275 4.695747 10 O s 132 -4.266117 5 C py
103 4.240916 4 C py 104 4.121652 4 C pz
Vector 90 Occ=0.000000D+00 E= 1.681466D-01
MO Center= -5.6D-01, 6.7D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 15.107792 12 N s 246 10.067240 9 N s
74 -8.138670 3 C py 73 7.438808 3 C px
75 -5.797906 3 C pz 46 5.667649 2 C pz
72 -5.531693 3 C s 188 -4.822437 7 C s
362 -4.784251 13 O s 304 -4.142074 11 O s
Vector 91 Occ=0.000000D+00 E= 1.725435D-01
MO Center= 1.6D-01, -2.0D-01, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.741445 9 N s 14 9.989966 1 C s
46 -8.720582 2 C pz 75 7.934887 3 C pz
131 -6.972460 5 C px 43 -6.018455 2 C s
130 -4.432363 5 C s 44 4.120356 2 C px
104 -3.978904 4 C pz 191 3.964381 7 C pz
Vector 92 Occ=0.000000D+00 E= 1.754663D-01
MO Center= -6.6D-01, -7.0D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.180938 1 C s 43 -29.365076 2 C s
44 26.095267 2 C px 130 -24.378137 5 C s
15 13.514692 1 C px 102 13.146851 4 C px
74 11.756824 3 C py 246 10.429033 9 N s
333 -10.068575 12 N s 72 7.459057 3 C s
Vector 93 Occ=0.000000D+00 E= 1.823295D-01
MO Center= -3.7D-02, -7.0D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.309931 1 C s 43 -14.994119 2 C s
44 14.011312 2 C px 130 -13.230358 5 C s
333 9.516898 12 N s 73 8.202988 3 C px
74 -7.024144 3 C py 15 6.725750 1 C px
190 -6.644199 7 C py 75 6.313441 3 C pz
Vector 94 Occ=0.000000D+00 E= 1.850212D-01
MO Center= -2.7D-01, 3.1D-01, 8.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 15.066759 12 N s 74 -9.385133 3 C py
391 -6.256292 14 O s 190 -5.217750 7 C py
246 -5.064252 9 N s 14 4.921753 1 C s
131 4.927646 5 C px 73 4.297240 3 C px
45 3.903228 2 C py 304 3.622577 11 O s
Vector 95 Occ=0.000000D+00 E= 1.900657D-01
MO Center= 6.5D-01, 3.3D-02, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.526897 9 N s 44 -7.108522 2 C px
131 -7.041022 5 C px 14 -5.315094 1 C s
75 4.603661 3 C pz 45 -4.467073 2 C py
304 -3.936841 11 O s 336 -3.594065 12 N pz
362 3.424006 13 O s 74 3.344168 3 C py
Vector 96 Occ=0.000000D+00 E= 1.976228D-01
MO Center= -6.0D-01, 6.5D-01, 4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -8.466553 9 N s 131 8.238645 5 C px
14 6.109189 1 C s 44 4.642501 2 C px
304 4.505633 11 O s 191 3.276262 7 C pz
16 -3.251033 1 C py 333 3.186176 12 N s
133 3.067617 5 C pz 130 -2.967721 5 C s
Vector 97 Occ=0.000000D+00 E= 2.008504D-01
MO Center= -1.7D-01, -1.9D-01, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.533274 1 C s 43 -14.537586 2 C s
44 13.005035 2 C px 130 -12.314589 5 C s
102 7.530750 4 C px 15 7.455368 1 C px
333 6.698073 12 N s 73 4.842192 3 C px
362 -4.596355 13 O s 75 -4.009406 3 C pz
Vector 98 Occ=0.000000D+00 E= 2.120078D-01
MO Center= 2.5D-01, -8.7D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.835468 1 C s 44 21.036776 2 C px
43 -16.645281 2 C s 130 -16.452328 5 C s
246 -15.447407 9 N s 74 15.242715 3 C py
131 12.860086 5 C px 190 11.790950 7 C py
15 8.592937 1 C px 45 -8.019980 2 C py
Vector 99 Occ=0.000000D+00 E= 2.170090D-01
MO Center= 1.7D-01, -8.2D-01, 2.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.826508 1 C s 131 14.866481 5 C px
73 14.430908 3 C px 74 -13.876607 3 C py
333 13.896371 12 N s 44 12.211751 2 C px
246 -11.633308 9 N s 130 -9.796340 5 C s
43 -8.564446 2 C s 450 -8.201773 19 H s
Vector 100 Occ=0.000000D+00 E= 2.264133D-01
MO Center= -5.5D-01, -4.6D-02, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.358202 1 C s 43 -18.312305 2 C s
130 -15.408507 5 C s 44 12.893772 2 C px
15 9.353702 1 C px 45 7.453510 2 C py
161 7.094205 6 C py 190 -6.657450 7 C py
131 6.069311 5 C px 450 5.449055 19 H s
Vector 101 Occ=0.000000D+00 E= 2.292426D-01
MO Center= 3.0D-01, -3.3D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.326365 1 C s 44 16.751217 2 C px
130 -12.969170 5 C s 43 -12.833338 2 C s
102 6.881638 4 C px 246 6.897466 9 N s
15 6.499229 1 C px 160 5.052896 6 C px
161 -4.248871 6 C py 72 3.999468 3 C s
Vector 102 Occ=0.000000D+00 E= 2.322903D-01
MO Center= 4.7D-01, 4.5D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.598842 3 C px 103 6.419262 4 C py
102 -6.256600 4 C px 334 -5.545424 12 N px
131 4.728237 5 C px 362 4.008752 13 O s
248 3.797518 9 N py 275 3.402935 10 O s
161 3.178401 6 C py 132 -3.136191 5 C py
Vector 103 Occ=0.000000D+00 E= 2.430020D-01
MO Center= 1.2D-01, -4.5D-02, -2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -5.686347 9 N s 189 5.632762 7 C px
160 -4.382334 6 C px 102 4.214693 4 C px
131 3.908915 5 C px 333 -3.896718 12 N s
304 3.629983 11 O s 440 -3.564199 18 H s
46 3.439015 2 C pz 248 -3.404607 9 N py
Vector 104 Occ=0.000000D+00 E= 2.455568D-01
MO Center= 5.6D-01, -2.8D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.289479 1 C s 44 23.114197 2 C px
43 -21.118554 2 C s 130 -18.470884 5 C s
15 7.604986 1 C px 101 -7.018828 4 C s
102 6.995717 4 C px 184 -5.350245 7 C s
161 5.159692 6 C py 72 4.570480 3 C s
Vector 105 Occ=0.000000D+00 E= 2.499000D-01
MO Center= -7.7D-02, 4.9D-01, 4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.224470 1 C s 43 -16.481628 2 C s
130 -12.780425 5 C s 73 9.868557 3 C px
44 8.112515 2 C px 103 -8.100704 4 C py
15 7.613100 1 C px 131 7.087333 5 C px
440 6.696453 18 H s 101 -5.710494 4 C s
Vector 106 Occ=0.000000D+00 E= 2.556425D-01
MO Center= 2.8D-01, 3.7D-04, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.639896 1 C s 43 -10.438109 2 C s
44 10.266060 2 C px 130 -9.705291 5 C s
248 6.360584 9 N py 15 4.908836 1 C px
131 4.624921 5 C px 275 4.529516 10 O s
46 4.190936 2 C pz 304 -4.122780 11 O s
Vector 107 Occ=0.000000D+00 E= 2.588374D-01
MO Center= -4.1D-01, -1.3D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 50.938107 1 C s 43 -26.655351 2 C s
44 26.612655 2 C px 130 -24.649745 5 C s
15 11.298407 1 C px 333 9.650972 12 N s
102 8.986220 4 C px 131 8.096292 5 C px
101 -7.632393 4 C s 248 -6.709941 9 N py
Vector 108 Occ=0.000000D+00 E= 2.711568D-01
MO Center= 1.3D-01, 7.2D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.569159 1 C s 336 8.354085 12 N pz
391 6.718039 14 O s 75 -5.916969 3 C pz
362 -5.398698 13 O s 44 4.787252 2 C px
450 -4.776890 19 H s 131 4.234829 5 C px
161 -3.983155 6 C py 333 -3.618511 12 N s
Vector 109 Occ=0.000000D+00 E= 2.742641D-01
MO Center= 6.7D-01, -6.0D-01, 6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 12.448222 9 N py 103 11.439937 4 C py
161 11.365417 6 C py 132 -9.808939 5 C py
304 -7.173796 11 O s 14 6.997769 1 C s
275 6.840535 10 O s 334 -5.503799 12 N px
43 -5.278852 2 C s 44 4.681696 2 C px
Vector 110 Occ=0.000000D+00 E= 2.763159D-01
MO Center= 1.2D+00, -9.9D-02, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.317898 1 C s 103 -9.142301 4 C py
74 8.589057 3 C py 161 -7.637114 6 C py
45 -6.819665 2 C py 190 6.453778 7 C py
44 6.285048 2 C px 450 -5.060384 19 H s
43 -4.735543 2 C s 130 -4.625949 5 C s
Vector 111 Occ=0.000000D+00 E= 2.848366D-01
MO Center= -8.8D-01, 3.5D-01, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.738192 1 C s 333 -16.365819 12 N s
44 12.937882 2 C px 130 -9.731951 5 C s
45 8.677220 2 C py 43 -7.654965 2 C s
72 7.458155 3 C s 246 6.054814 9 N s
335 5.528967 12 N py 68 4.207282 3 C s
Vector 112 Occ=0.000000D+00 E= 2.873583D-01
MO Center= -7.4D-02, 1.6D-01, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.204996 1 C s 103 8.069999 4 C py
161 5.983888 6 C py 440 -5.899449 18 H s
102 5.209744 4 C px 439 -3.770808 18 H s
155 -3.733802 6 C s 336 3.619034 12 N pz
450 3.481067 19 H s 68 3.432487 3 C s
Vector 113 Occ=0.000000D+00 E= 2.922869D-01
MO Center= 8.3D-01, -1.8D-01, 7.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.946692 1 C s 190 5.027753 7 C py
249 -4.840249 9 N pz 44 4.150223 2 C px
133 3.949972 5 C pz 130 -3.567951 5 C s
102 2.915810 4 C px 333 2.899104 12 N s
43 -2.851065 2 C s 45 -2.425488 2 C py
Vector 114 Occ=0.000000D+00 E= 2.935442D-01
MO Center= -5.2D-01, 8.7D-02, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.135917 1 C s 133 -4.599265 5 C pz
39 -4.313663 2 C s 44 -3.985421 2 C px
249 3.719761 9 N pz 10 3.595611 1 C s
429 -3.186981 17 H s 104 2.927724 4 C pz
190 2.817531 7 C py 430 -2.731661 17 H s
Vector 115 Occ=0.000000D+00 E= 3.034381D-01
MO Center= -7.9D-01, 7.8D-02, 8.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 21.028581 2 C px 14 15.928041 1 C s
130 -11.658480 5 C s 43 -10.036996 2 C s
131 8.185227 5 C px 15 4.863291 1 C px
246 4.398465 9 N s 72 4.204674 3 C s
97 3.934839 4 C s 335 3.938005 12 N py
Vector 116 Occ=0.000000D+00 E= 3.109545D-01
MO Center= 1.1D+00, -5.4D-01, 6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.728038 1 C s 44 13.022441 2 C px
160 11.354369 6 C px 43 -10.470280 2 C s
130 -9.479217 5 C s 217 6.082222 8 O s
247 5.573708 9 N px 131 -4.827057 5 C px
126 4.751239 5 C s 189 -4.446587 7 C px
Vector 117 Occ=0.000000D+00 E= 3.164747D-01
MO Center= -4.2D-01, -4.9D-02, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.215744 1 C s 44 8.587178 2 C px
43 -8.537279 2 C s 130 -8.552524 5 C s
74 7.601462 3 C py 333 -7.137690 12 N s
160 6.128909 6 C px 16 5.521129 1 C py
72 5.326316 3 C s 133 4.778537 5 C pz
Vector 118 Occ=0.000000D+00 E= 3.220020D-01
MO Center= -8.6D-01, 1.2D+00, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.463755 2 C px 74 14.034637 3 C py
73 -12.490271 3 C px 102 9.013596 4 C px
333 -6.759440 12 N s 14 5.510148 1 C s
72 5.420019 3 C s 130 -5.393090 5 C s
334 5.394975 12 N px 103 -5.111487 4 C py
Vector 119 Occ=0.000000D+00 E= 3.290787D-01
MO Center= -1.5D-01, -3.9D-01, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.191657 1 C s 44 20.079866 2 C px
102 15.574805 4 C px 130 -11.873872 5 C s
43 -11.704934 2 C s 190 -9.424058 7 C py
45 8.747095 2 C py 131 -8.177150 5 C px
73 -7.603817 3 C px 72 7.272996 3 C s
Vector 120 Occ=0.000000D+00 E= 3.394355D-01
MO Center= -1.4D+00, -1.6D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.991923 12 N s 73 9.323351 3 C px
102 -8.883203 4 C px 217 -8.113038 8 O s
74 -6.440997 3 C py 248 4.935275 9 N py
131 4.705191 5 C px 362 -4.667134 13 O s
103 4.208393 4 C py 132 -3.829092 5 C py
Vector 121 Occ=0.000000D+00 E= 3.412818D-01
MO Center= -4.1D-01, -8.6D-02, -4.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.956466 4 C px 73 -11.039668 3 C px
131 -8.450830 5 C px 248 -7.730146 9 N py
189 -6.956175 7 C px 275 -6.835685 10 O s
74 6.602894 3 C py 132 6.158414 5 C py
103 -5.861289 4 C py 44 5.744469 2 C px
Vector 122 Occ=0.000000D+00 E= 3.468052D-01
MO Center= -1.3D+00, 6.1D-01, -4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.650834 2 C px 14 13.181267 1 C s
74 11.898929 3 C py 45 -8.717967 2 C py
334 -8.530354 12 N px 130 -7.357562 5 C s
362 7.012692 13 O s 17 6.975350 1 C pz
190 6.919833 7 C py 43 -6.792566 2 C s
Vector 123 Occ=0.000000D+00 E= 3.518768D-01
MO Center= -4.7D-01, -1.9D-01, 1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.878535 2 C px 160 9.753682 6 C px
333 -8.355606 12 N s 190 -7.774654 7 C py
189 -7.472815 7 C px 45 7.427299 2 C py
248 7.330082 9 N py 391 7.116127 14 O s
132 -5.566239 5 C py 420 -5.557142 16 H s
Vector 124 Occ=0.000000D+00 E= 3.537511D-01
MO Center= 9.9D-02, 4.2D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.605375 1 C s 44 16.856616 2 C px
102 14.443123 4 C px 43 -13.913156 2 C s
130 -12.240934 5 C s 74 10.897401 3 C py
103 -6.850994 4 C py 246 -6.392730 9 N s
304 6.215624 11 O s 248 -6.040606 9 N py
Vector 125 Occ=0.000000D+00 E= 3.680885D-01
MO Center= -9.2D-01, -5.4D-02, -8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.820865 1 C s 44 13.892350 2 C px
190 -11.486798 7 C py 391 -9.836517 14 O s
45 9.277131 2 C py 43 -8.817535 2 C s
102 8.145420 4 C px 333 8.120902 12 N s
217 -7.907253 8 O s 130 -7.255178 5 C s
Vector 126 Occ=0.000000D+00 E= 3.825418D-01
MO Center= 8.9D-01, 3.8D-02, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.905028 1 C s 44 22.456445 2 C px
130 -14.254787 5 C s 246 -12.919311 9 N s
43 -12.330525 2 C s 333 -10.975573 12 N s
131 10.648863 5 C px 247 -8.859046 9 N px
72 8.505315 3 C s 362 7.292403 13 O s
Vector 127 Occ=0.000000D+00 E= 3.904550D-01
MO Center= 1.2D+00, 1.3D-01, 4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 26.403578 9 N s 14 -22.562934 1 C s
131 -15.356414 5 C px 44 -14.972238 2 C px
333 -12.961132 12 N s 275 -11.592841 10 O s
130 10.965555 5 C s 304 -10.293215 11 O s
247 8.024026 9 N px 43 7.765981 2 C s
Vector 128 Occ=0.000000D+00 E= 3.992091D-01
MO Center= -4.1D-01, 6.7D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 22.079389 12 N s 74 -13.476568 3 C py
362 -12.167302 13 O s 335 7.852102 12 N py
14 -7.743088 1 C s 131 -7.323333 5 C px
44 -7.139543 2 C px 190 -7.153286 7 C py
45 6.346913 2 C py 130 5.572715 5 C s
Vector 129 Occ=0.000000D+00 E= 4.027490D-01
MO Center= -5.9D-01, -3.0D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.217947 2 C px 73 -10.023947 3 C px
102 7.301691 4 C px 189 -6.179529 7 C px
333 -5.668346 12 N s 160 5.502833 6 C px
39 -5.215288 2 C s 188 4.728099 7 C s
391 4.445594 14 O s 72 4.361713 3 C s
Vector 130 Occ=0.000000D+00 E= 4.144295D-01
MO Center= -9.6D-01, -1.8D-01, 7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 13.820874 14 O s 333 -11.618735 12 N s
334 8.375352 12 N px 336 7.985733 12 N pz
362 -7.100508 13 O s 217 -5.867135 8 O s
74 5.816937 3 C py 248 -5.273909 9 N py
73 -5.206058 3 C px 155 5.163749 6 C s
Vector 131 Occ=0.000000D+00 E= 4.193686D-01
MO Center= 2.7D-01, -7.0D-02, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 22.370897 12 N s 14 21.830869 1 C s
44 16.314566 2 C px 74 -14.758585 3 C py
130 -11.347501 5 C s 43 -9.896412 2 C s
131 9.321783 5 C px 304 8.433038 11 O s
73 8.168004 3 C px 45 7.613749 2 C py
Vector 132 Occ=0.000000D+00 E= 4.348095D-01
MO Center= 7.2D-01, -2.0D-01, 1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.436957 1 C s 131 18.563907 5 C px
246 -17.771291 9 N s 44 17.269109 2 C px
130 -14.504975 5 C s 43 -13.234036 2 C s
275 10.705386 10 O s 97 9.263361 4 C s
247 -8.163017 9 N px 184 -7.271568 7 C s
Vector 133 Occ=0.000000D+00 E= 4.423280D-01
MO Center= -4.0D-01, -3.8D-01, 1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.566522 1 C s 246 -10.318588 9 N s
391 -9.900188 14 O s 43 -8.790799 2 C s
130 -8.064355 5 C s 131 7.905409 5 C px
44 7.521475 2 C px 334 -7.367177 12 N px
155 6.678644 6 C s 304 6.261114 11 O s
Vector 134 Occ=0.000000D+00 E= 4.454518D-01
MO Center= -3.4D-01, -2.2D-01, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.050403 1 C s 43 -8.255333 2 C s
44 8.000723 2 C px 304 -7.626621 11 O s
130 -7.413977 5 C s 246 6.481094 9 N s
190 5.658962 7 C py 74 5.203716 3 C py
362 -4.331192 13 O s 15 3.991235 1 C px
Vector 135 Occ=0.000000D+00 E= 4.543643D-01
MO Center= -2.7D-01, -5.5D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 40.731631 1 C s 43 -22.649169 2 C s
44 22.412695 2 C px 130 -19.064778 5 C s
246 18.578603 9 N s 304 -11.229333 11 O s
15 8.390799 1 C px 10 7.639477 1 C s
102 6.539815 4 C px 101 -5.747499 4 C s
Vector 136 Occ=0.000000D+00 E= 4.594969D-01
MO Center= -4.3D-01, 4.5D-01, 6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.890963 1 C s 362 -12.785222 13 O s
73 10.280285 3 C px 333 8.896986 12 N s
43 -8.281346 2 C s 336 7.599667 12 N pz
391 7.417802 14 O s 97 -6.571668 4 C s
130 -6.332880 5 C s 74 -5.453767 3 C py
Vector 137 Occ=0.000000D+00 E= 4.613233D-01
MO Center= -4.3D-01, -8.1D-01, 1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.986621 1 C s 43 -29.716571 2 C s
44 28.447142 2 C px 130 -25.151751 5 C s
74 16.576270 3 C py 333 -13.006482 12 N s
102 12.401599 4 C px 15 11.564728 1 C px
362 8.285913 13 O s 246 8.146101 9 N s
Vector 138 Occ=0.000000D+00 E= 4.704103D-01
MO Center= 7.7D-01, -1.4D+00, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.390755 1 C s 304 8.584976 11 O s
248 -8.316233 9 N py 44 7.952027 2 C px
43 -7.532745 2 C s 102 6.911107 4 C px
275 -6.644865 10 O s 130 -6.520745 5 C s
74 6.424063 3 C py 333 -5.369260 12 N s
Vector 139 Occ=0.000000D+00 E= 4.771011D-01
MO Center= -1.4D+00, 5.9D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.619881 1 C s 44 15.341711 2 C px
391 14.162925 14 O s 43 -12.864406 2 C s
130 -12.193043 5 C s 275 10.135748 10 O s
362 -9.870507 13 O s 248 7.820259 9 N py
304 -7.788118 11 O s 336 7.476551 12 N pz
Vector 140 Occ=0.000000D+00 E= 4.915310D-01
MO Center= 1.5D-01, -7.8D-02, -5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.679801 1 C s 275 15.100358 10 O s
248 14.444808 9 N py 131 11.747808 5 C px
304 -10.171365 11 O s 246 -10.083360 9 N s
73 10.015875 3 C px 391 -9.706800 14 O s
44 8.632353 2 C px 130 -8.348011 5 C s
Vector 141 Occ=0.000000D+00 E= 4.945978D-01
MO Center= 1.5D-01, -4.7D-01, 1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.239479 1 C s 44 20.277330 2 C px
130 -15.848576 5 C s 43 -14.845377 2 C s
131 8.542887 5 C px 304 8.136418 11 O s
184 -7.566811 7 C s 246 -7.536740 9 N s
15 7.479840 1 C px 102 7.286127 4 C px
Vector 142 Occ=0.000000D+00 E= 5.014790D-01
MO Center= 9.7D-01, -4.5D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 17.626053 9 N py 304 -16.290620 11 O s
275 16.098488 10 O s 14 -14.811448 1 C s
44 -9.009075 2 C px 102 -8.855860 4 C px
103 7.089688 4 C py 130 7.064806 5 C s
161 7.070418 6 C py 132 -7.016561 5 C py
center of mass
--------------
x = 0.07401864 y = 0.05992630 z = 0.00539601
moments of inertia (a.u.)
------------------
2015.928990757065 442.382247412331 -105.231326171405
442.382247412331 3199.734762039988 -134.433560617177
-105.231326171405 -134.433560617177 5041.162381479977
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 -0.863647 -0.331790 -0.331790 -0.200068
1 0 1 0 -1.819185 -0.924446 -0.924446 0.029707
1 0 0 1 -0.079683 -0.097538 -0.097538 0.115393
2 2 0 0 -70.825713 -846.184055 -846.184055 1621.542397
2 1 1 0 3.817124 105.784571 105.784571 -207.752019
2 1 0 1 -1.110929 -28.024703 -28.024703 54.938477
2 0 2 0 -58.277076 -533.846376 -533.846376 1009.415677
2 0 1 1 -0.747957 -35.524819 -35.524819 70.301680
2 0 0 2 -59.771789 -53.206318 -53.206318 46.640847
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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
O 0.60 49 19.0 434
N 0.65 49 17.0 434
H 0.35 45 17.0 434
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.526036 -1.212628 -0.169940 -0.003304 0.000204 -0.000862
2 C -2.701823 -0.951730 -0.082414 0.003808 0.000655 0.000540
3 C -1.413418 1.348821 0.112283 0.000200 -0.003809 0.000629
4 C 1.203456 1.572137 0.247480 0.001236 -0.000544 -0.000483
5 C 2.600060 -0.632533 0.080228 -0.003296 0.000383 0.000498
6 C 1.458699 -2.988105 -0.128033 0.000668 -0.000073 -0.000013
7 C -1.169741 -3.136740 -0.167035 -0.000336 0.002558 0.000407
8 O -2.393336 -5.405489 -0.325417 0.000021 0.002284 0.000403
9 N 5.397915 -0.482290 0.089377 -0.001213 0.000217 -0.000361
10 O 6.577433 -2.462494 -0.337896 0.001839 -0.004558 -0.001483
11 O 6.354480 1.606496 0.519123 0.000408 0.004141 0.001208
12 N -2.842774 3.766475 0.106649 0.000214 -0.000720 -0.000361
13 O -2.117492 5.432779 1.575283 0.001646 0.002438 0.002871
14 O -4.621713 3.947670 -1.402128 -0.002616 -0.000494 -0.003078
15 H -6.471946 0.309751 0.845022 0.001506 -0.002238 -0.001254
16 H -6.091675 -3.025595 0.629973 0.000866 0.002876 -0.001184
17 H -6.195314 -1.147872 -2.126399 0.001147 -0.000185 0.002886
18 H 2.103266 3.397312 0.448882 -0.001709 -0.002619 -0.000132
19 H 2.629035 -4.667103 -0.258237 -0.002272 0.002362 0.000151
20 H -1.161581 -6.773104 -0.383163 0.001190 -0.002877 -0.000382
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 24.26 |
----------------------------------------
| WALL | 0.01 | 24.34 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -755.24685885 -4.4D-03 0.00505 0.00143 0.02975 0.08744 492.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.50159 -0.00026
2 Stretch 1 15 1.08997 -0.00296
3 Stretch 1 16 1.09050 -0.00323
4 Stretch 1 17 1.09475 -0.00311
5 Stretch 2 3 1.39911 -0.00392
6 Stretch 2 7 1.41288 -0.00246
7 Stretch 3 4 1.39166 -0.00187
8 Stretch 3 12 1.48624 0.00144
9 Stretch 4 5 1.38388 -0.00292
10 Stretch 4 18 1.08210 -0.00310
11 Stretch 5 6 1.38951 -0.00260
12 Stretch 5 9 1.48270 0.00102
13 Stretch 6 7 1.39329 -0.00254
14 Stretch 6 19 1.08522 -0.00324
15 Stretch 7 8 1.36662 -0.00005
16 Stretch 8 20 0.97445 0.00294
17 Stretch 9 10 1.24047 0.00505
18 Stretch 9 11 1.23682 0.00409
19 Stretch 12 13 1.23645 0.00405
20 Stretch 12 14 1.23808 0.00394
21 Bend 1 2 3 124.56083 -0.00064
22 Bend 1 2 7 119.66286 0.00038
23 Bend 2 1 15 111.95737 -0.00011
24 Bend 2 1 16 110.00514 0.00003
25 Bend 2 1 17 110.38219 -0.00007
26 Bend 2 3 4 124.23372 0.00001
27 Bend 2 3 12 120.05690 -0.00017
28 Bend 2 7 6 121.74737 -0.00010
29 Bend 2 7 8 116.67969 0.00045
30 Bend 3 2 7 115.77174 0.00026
31 Bend 3 4 5 117.16343 0.00013
32 Bend 3 4 18 121.24616 -0.00027
33 Bend 3 12 13 117.04228 -0.00014
34 Bend 3 12 14 117.05983 -0.00054
35 Bend 4 3 12 115.68466 0.00015
36 Bend 4 5 6 121.95256 -0.00031
37 Bend 4 5 9 119.19983 0.00002
38 Bend 5 4 18 121.58515 0.00014
39 Bend 5 6 7 119.06159 0.00000
40 Bend 5 6 19 119.43503 0.00028
41 Bend 5 9 10 117.16518 -0.00009
42 Bend 5 9 11 117.20664 -0.00081
43 Bend 6 5 9 118.84276 0.00029
44 Bend 6 7 8 121.56664 -0.00036
45 Bend 7 6 19 121.50336 -0.00028
46 Bend 7 8 20 109.72128 0.00103
47 Bend 10 9 11 125.62812 0.00091
48 Bend 13 12 14 125.88245 0.00068
49 Bend 15 1 16 109.44593 -0.00001
50 Bend 15 1 17 107.11580 0.00014
51 Bend 16 1 17 107.80820 0.00003
52 Torsion 1 2 3 4 178.54395 0.00014
53 Torsion 1 2 3 12 -3.34466 -0.00010
54 Torsion 1 2 7 6 179.05216 -0.00024
55 Torsion 1 2 7 8 -0.04815 -0.00009
56 Torsion 2 3 4 5 2.54187 0.00012
57 Torsion 2 3 4 18 -178.27915 -0.00006
58 Torsion 2 3 12 13 139.97828 0.00004
59 Torsion 2 3 12 14 -41.36585 -0.00007
60 Torsion 2 7 6 5 2.07128 0.00012
61 Torsion 2 7 6 19 -177.86900 0.00015
62 Torsion 2 7 8 20 179.61674 -0.00018
63 Torsion 3 2 1 15 -29.04525 -0.00011
64 Torsion 3 2 1 16 -150.96857 -0.00004
65 Torsion 3 2 1 17 90.18415 -0.00005
66 Torsion 3 2 7 6 -1.68997 -0.00014
67 Torsion 3 2 7 8 179.20972 0.00002
68 Torsion 3 4 5 6 -2.13063 -0.00013
69 Torsion 3 4 5 9 177.05879 -0.00027
70 Torsion 4 3 2 7 -0.67299 0.00002
71 Torsion 4 3 12 13 -41.75427 -0.00019
72 Torsion 4 3 12 14 136.90160 -0.00030
73 Torsion 4 5 6 7 -0.07031 0.00003
74 Torsion 4 5 6 19 179.87122 -0.00001
75 Torsion 4 5 9 10 -172.38631 0.00034
76 Torsion 4 5 9 11 7.52682 0.00025
77 Torsion 5 4 3 12 -175.64429 0.00036
78 Torsion 5 6 7 8 -178.87224 -0.00004
79 Torsion 6 5 4 18 178.69337 0.00005
80 Torsion 6 5 9 10 6.82852 0.00020
81 Torsion 6 5 9 11 -173.25835 0.00011
82 Torsion 6 7 8 20 0.51469 -0.00003
83 Torsion 7 2 1 15 150.14322 0.00002
84 Torsion 7 2 1 16 28.21990 0.00009
85 Torsion 7 2 1 17 -90.62737 0.00007
86 Torsion 7 2 3 12 177.43840 -0.00022
87 Torsion 7 6 5 9 -179.26253 0.00017
88 Torsion 8 7 6 19 1.18748 0.00000
89 Torsion 9 5 4 18 -2.11722 -0.00009
90 Torsion 9 5 6 19 0.67900 0.00014
91 Torsion 12 3 4 18 3.53469 0.00018
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
N 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
O 0.60 49 19.0 434
N 0.65 49 17.0 434
H 0.35 45 17.0 434
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 : 3.65174E-07
Largest S eigenvalue : 6.05403E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.65D-07 9.92D-07 1.11D-06 2.82D-06 3.68D-06 6.05D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Time after variat. SCF: 487.8
Time prior to 1st pass: 487.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248400
Stack Space remaining (MW): 62.26 62256204
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -755.2468049780 -1.64D+03 1.92D-04 2.49D-03 498.7
d= 0,ls=0.0,diis 2 -755.2470513030 -2.46D-04 6.56D-05 3.80D-04 509.5
d= 0,ls=0.0,diis 3 -755.2469335455 1.18D-04 5.86D-05 1.50D-03 520.3
d= 0,ls=0.0,diis 4 -755.2470554729 -1.22D-04 2.44D-05 3.65D-04 531.2
d= 0,ls=0.0,diis 5 -755.2470912729 -3.58D-05 4.79D-06 1.08D-05 542.0
d= 0,ls=0.0,diis 6 -755.2470922215 -9.49D-07 2.00D-06 1.35D-06 552.8
Total DFT energy = -755.247092221527
One electron energy = -2785.125405560788
Coulomb energy = 1241.863903102771
Exchange-Corr. energy = -95.990022600866
Nuclear repulsion energy = 884.004432837356
Numeric. integr. density = 101.999954404858
Total iterative time = 65.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.911213D+00
MO Center= -2.9D+00, -6.5D-01, -9.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565829 1 C s 2 0.450764 1 C s
Vector 15 Occ=2.000000D+00 E=-1.153058D+00
MO Center= -1.6D+00, 2.2D+00, 5.6D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.395528 12 N s 354 0.264514 13 O s
383 0.263480 14 O s 329 0.150387 12 N s
Vector 16 Occ=2.000000D+00 E=-1.150077D+00
MO Center= 3.1D+00, -2.4D-01, 5.3D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.396391 9 N s 296 0.264200 11 O s
267 0.261692 10 O s
Vector 17 Occ=2.000000D+00 E=-1.022647D+00
MO Center= -1.0D+00, -2.7D+00, -1.6D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.503022 8 O s 213 0.339037 8 O s
205 -0.169798 8 O s
Vector 18 Occ=2.000000D+00 E=-9.911263D-01
MO Center= -1.7D+00, 2.3D+00, 5.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.356588 13 O s 383 -0.358287 14 O s
387 -0.232794 14 O s 358 0.230246 13 O s
328 0.150838 12 N pz
Vector 19 Occ=2.000000D+00 E=-9.879382D-01
MO Center= 3.2D+00, -2.5D-01, 5.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.355419 10 O s 296 -0.353575 11 O s
271 0.249482 10 O s 300 -0.247381 11 O s
240 -0.208231 9 N py
Vector 20 Occ=2.000000D+00 E=-8.486802D-01
MO Center= 3.3D-02, -1.5D-01, 1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.244489 3 C s 122 0.232284 5 C s
93 0.203474 4 C s 35 0.185345 2 C s
151 0.166001 6 C s
Vector 21 Occ=2.000000D+00 E=-7.828471D-01
MO Center= 2.4D-01, -5.6D-02, 1.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.272866 5 C s 64 -0.212551 3 C s
35 -0.199029 2 C s 151 0.156082 6 C s
Vector 22 Occ=2.000000D+00 E=-7.480420D-01
MO Center= -6.7D-01, -2.5D-01, -9.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.251142 7 C s 93 -0.187613 4 C s
35 0.185988 2 C s 64 -0.175090 3 C s
Vector 23 Occ=2.000000D+00 E=-7.012099D-01
MO Center= -2.0D-01, -6.9D-01, -3.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.262498 1 C s 151 -0.206123 6 C s
14 0.181376 1 C s 238 0.170081 9 N s
Vector 24 Occ=2.000000D+00 E=-6.694854D-01
MO Center= 5.9D-02, 5.9D-01, 3.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.293819 4 C s 325 -0.215858 12 N s
151 -0.174795 6 C s 383 0.153541 14 O s
Vector 25 Occ=2.000000D+00 E=-6.308692D-01
MO Center= -8.1D-01, -1.0D+00, -6.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.285477 1 C s 151 0.184896 6 C s
238 -0.169301 9 N s 180 -0.167894 7 C s
Vector 26 Occ=2.000000D+00 E=-6.014296D-01
MO Center= -9.5D-01, -8.2D-01, -3.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.203876 8 O py 35 -0.168068 2 C s
180 0.164676 7 C s
Vector 27 Occ=2.000000D+00 E=-5.515942D-01
MO Center= 3.9D-01, 3.0D-01, -2.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -0.209773 9 N s 122 0.197504 5 C s
325 0.189223 12 N s 387 -0.174814 14 O s
383 -0.167456 14 O s 267 0.160270 10 O s
271 0.158038 10 O s 296 0.157880 11 O s
300 0.154553 11 O s
Vector 28 Occ=2.000000D+00 E=-5.330414D-01
MO Center= 2.3D-01, 4.6D-01, 3.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.238197 1 C s 325 -0.178655 12 N s
358 0.172898 13 O s 354 0.170836 13 O s
300 0.169367 11 O s 44 0.167654 2 C px
296 0.167050 11 O s 383 0.166234 14 O s
387 0.166790 14 O s 238 -0.151005 9 N s
Vector 29 Occ=2.000000D+00 E=-5.165171D-01
MO Center= 4.9D-01, -2.3D-01, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.286906 1 C s 44 0.205904 2 C px
Vector 30 Occ=2.000000D+00 E=-5.093601D-01
MO Center= -1.4D-01, 5.7D-01, 3.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.158687 12 N pz
Vector 31 Occ=2.000000D+00 E=-5.012560D-01
MO Center= 2.8D+00, -2.2D-01, 6.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.329245 9 N pz 237 0.213885 9 N pz
245 0.206142 9 N pz 299 0.167015 11 O pz
270 0.159875 10 O pz
Vector 32 Occ=2.000000D+00 E=-4.894725D-01
MO Center= -8.0D-02, 7.9D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.159801 13 O s
Vector 33 Occ=2.000000D+00 E=-4.832804D-01
MO Center= -1.5D+00, 1.3D+00, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.237045 14 O s 383 0.204069 14 O s
328 0.191985 12 N pz 384 -0.179964 14 O px
14 0.174078 1 C s 358 -0.170036 13 O s
356 -0.157752 13 O py
Vector 34 Occ=2.000000D+00 E=-4.732677D-01
MO Center= 2.0D+00, 1.9D-01, 7.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.216040 9 N py 300 -0.211404 11 O s
271 0.209049 10 O s 267 0.168417 10 O s
296 -0.167099 11 O s 298 -0.154172 11 O py
Vector 35 Occ=2.000000D+00 E=-4.649009D-01
MO Center= 1.1D-01, -3.8D-01, 2.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.138888 2 C s
Vector 36 Occ=2.000000D+00 E=-4.541244D-01
MO Center= -5.2D-01, 3.4D-01, 2.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.141115 4 C px 326 0.136617 12 N px
Vector 37 Occ=2.000000D+00 E=-4.252518D-01
MO Center= -1.3D+00, -1.1D+00, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.185198 7 C pz 212 0.181563 8 O pz
216 0.156642 8 O pz 38 0.154167 2 C pz
Vector 38 Occ=2.000000D+00 E=-3.980875D-01
MO Center= -4.0D-01, -2.3D-01, 5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.188811 4 C py
Vector 39 Occ=2.000000D+00 E=-3.943545D-01
MO Center= -9.4D-01, -1.4D+00, -7.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.221066 8 O px 214 0.184765 8 O px
206 0.153515 8 O px 40 -0.150316 2 C px
Vector 40 Occ=2.000000D+00 E=-3.819312D-01
MO Center= -2.1D+00, -1.2D+00, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231934 1 C pz 428 -0.196826 17 H s
212 -0.195281 8 O pz 216 -0.166711 8 O pz
5 0.163648 1 C pz
Vector 41 Occ=2.000000D+00 E=-3.667727D-01
MO Center= -1.6D+00, -9.6D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.172306 7 C px 408 -0.160733 15 H s
36 -0.150728 2 C px
Vector 42 Occ=2.000000D+00 E=-3.582650D-01
MO Center= -1.5D+00, -1.1D+00, 1.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.210951 8 O px 8 -0.180479 1 C py
214 0.164965 8 O px 418 0.151451 16 H s
Vector 43 Occ=2.000000D+00 E=-3.511038D-01
MO Center= -1.0D-01, -5.3D-01, -1.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.217751 8 O pz 216 0.192259 8 O pz
96 -0.188307 4 C pz 125 -0.173406 5 C pz
67 -0.162143 3 C pz
Vector 44 Occ=2.000000D+00 E=-2.997847D-01
MO Center= -1.7D+00, 2.4D+00, 5.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.243340 1 C s 386 -0.224970 14 O pz
74 0.220968 3 C py 357 0.218228 13 O pz
44 0.209649 2 C px 355 -0.209058 13 O px
390 -0.202420 14 O pz 384 0.195955 14 O px
361 0.191428 13 O pz 333 -0.184003 12 N s
Vector 45 Occ=2.000000D+00 E=-2.987306D-01
MO Center= 3.1D+00, -1.5D-01, 5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -0.314316 11 O pz 270 0.291783 10 O pz
303 -0.274557 11 O pz 274 0.255610 10 O pz
295 -0.214857 11 O pz 266 0.199648 10 O pz
14 0.162777 1 C s
Vector 46 Occ=2.000000D+00 E=-2.888230D-01
MO Center= -3.7D-02, 3.7D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.185894 13 O px 67 0.171586 3 C pz
154 -0.165458 6 C pz 125 -0.164408 5 C pz
359 0.164975 13 O px
Vector 47 Occ=2.000000D+00 E=-2.874269D-01
MO Center= 8.7D-01, 6.6D-01, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.229628 1 C s 268 -0.212540 10 O px
385 -0.212782 14 O py 297 -0.201098 11 O px
389 -0.192466 14 O py 272 -0.189080 10 O px
44 0.185372 2 C px 301 -0.178805 11 O px
Vector 48 Occ=2.000000D+00 E=-2.790495D-01
MO Center= 4.8D-01, 1.1D+00, 6.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.265281 1 C s 297 -0.196172 11 O px
385 0.187672 14 O py 268 -0.182333 10 O px
356 0.182581 13 O py 301 -0.175359 11 O px
44 0.170813 2 C px 389 0.171619 14 O py
272 -0.162855 10 O px 333 0.162560 12 N s
Vector 49 Occ=2.000000D+00 E=-2.643869D-01
MO Center= 2.8D+00, 9.1D-03, 7.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.256530 11 O px 301 0.242971 11 O px
268 -0.215310 10 O px 272 -0.207813 10 O px
269 -0.202827 10 O py 298 -0.182572 11 O py
293 0.175395 11 O px 14 -0.169451 1 C s
273 -0.168107 10 O py 248 0.154701 9 N py
Vector 50 Occ=2.000000D+00 E=-2.588078D-01
MO Center= -9.5D-01, 1.3D+00, -3.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.241405 14 O py 389 0.228152 14 O py
355 0.165847 13 O px 381 0.166188 14 O py
Vector 51 Occ=2.000000D+00 E=-2.473723D-01
MO Center= -3.3D-01, -8.3D-01, -1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.228580 8 O pz 216 0.215165 8 O pz
96 0.199853 4 C pz 183 -0.180779 7 C pz
100 0.166043 4 C pz 187 -0.157180 7 C pz
154 -0.155673 6 C pz 208 0.156330 8 O pz
Vector 52 Occ=0.000000D+00 E=-1.462905D-01
MO Center= 1.3D+00, -3.1D-02, 2.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.251561 9 N pz 241 0.238809 9 N pz
303 -0.206272 11 O pz 299 -0.197253 11 O pz
274 -0.196163 10 O pz 270 -0.184012 10 O pz
42 0.176140 2 C pz 158 -0.175501 6 C pz
38 0.170864 2 C pz 237 0.156847 9 N pz
Vector 53 Occ=0.000000D+00 E=-1.380262D-01
MO Center= -3.6D-01, 1.5D+00, 5.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.251362 1 C s 332 -0.219254 12 N pz
328 -0.201525 12 N pz 330 0.196629 12 N px
326 0.178611 12 N px 245 -0.171023 9 N pz
390 0.168848 14 O pz 44 0.164199 2 C px
100 0.162578 4 C pz 361 0.160451 13 O pz
Vector 54 Occ=0.000000D+00 E=-7.275378D-02
MO Center= -3.4D-01, -9.4D-02, 1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.636599 1 C s 75 0.343290 3 C pz
187 -0.330579 7 C pz 71 0.317941 3 C pz
43 -0.311066 2 C s 162 0.300286 6 C pz
44 0.286189 2 C px 130 -0.276865 5 C s
158 0.259106 6 C pz 67 0.249789 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.932936D-02
MO Center= 5.1D-01, -3.8D-01, -1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.368026 2 C pz 129 0.342158 5 C pz
42 0.298310 2 C pz 133 0.290068 5 C pz
245 -0.261193 9 N pz 125 0.252691 5 C pz
187 -0.244217 7 C pz 75 -0.241452 3 C pz
241 -0.229646 9 N pz 38 0.217431 2 C pz
Vector 56 Occ=0.000000D+00 E=-4.799005D-02
MO Center= -3.4D-01, -3.6D+00, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.018517 1 C s 450 -0.931368 19 H s
460 -0.854088 20 H s 459 -0.673289 20 H s
160 0.666246 6 C px 131 -0.447452 5 C px
217 0.429308 8 O s 44 0.406716 2 C px
333 0.408328 12 N s 74 -0.364162 3 C py
Vector 57 Occ=0.000000D+00 E=-1.758571D-02
MO Center= -2.1D+00, -1.1D+00, -6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.397606 1 C s 43 -2.225761 2 C s
130 -2.106333 5 C s 246 1.428959 9 N s
430 -1.238408 17 H s 333 1.070835 12 N s
44 1.014527 2 C px 450 0.993928 19 H s
410 -0.891562 15 H s 10 0.778047 1 C s
Vector 58 Occ=0.000000D+00 E=-9.510744D-03
MO Center= 9.7D-01, 1.3D-01, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.335000 18 H s 131 1.903487 5 C px
450 1.873372 19 H s 103 -1.615165 4 C py
246 -1.562065 9 N s 160 -1.400546 6 C px
102 -1.334133 4 C px 74 0.883292 3 C py
460 -0.788259 20 H s 161 0.640950 6 C py
Vector 59 Occ=0.000000D+00 E= 9.203867D-03
MO Center= -8.9D-01, 4.2D-02, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.465622 1 C s 246 -3.603688 9 N s
333 -2.799626 12 N s 131 2.585868 5 C px
161 1.935103 6 C py 410 -1.796733 15 H s
72 1.460541 3 C s 450 1.323645 19 H s
190 -1.162115 7 C py 362 1.118361 13 O s
Vector 60 Occ=0.000000D+00 E= 1.637577D-02
MO Center= -2.3D+00, -1.0D+00, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 -3.233818 17 H s 14 3.126660 1 C s
420 2.311697 16 H s 43 -1.252421 2 C s
131 1.209638 5 C px 17 -1.171961 1 C pz
246 -1.141528 9 N s 15 1.064331 1 C px
130 -0.953081 5 C s 73 0.942740 3 C px
Vector 61 Occ=0.000000D+00 E= 1.777538D-02
MO Center= 5.3D-01, -8.3D-01, 8.7D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.166322 1 C s 450 -4.035895 19 H s
103 -3.017758 4 C py 440 2.944746 18 H s
74 2.593011 3 C py 161 -2.245768 6 C py
160 1.703516 6 C px 43 -1.554719 2 C s
44 1.543205 2 C px 45 -1.484069 2 C py
Vector 62 Occ=0.000000D+00 E= 2.611577D-02
MO Center= -2.3D+00, -5.7D-01, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 3.285960 16 H s 410 -2.585593 15 H s
16 1.532452 1 C py 440 1.517246 18 H s
333 1.350240 12 N s 131 1.275780 5 C px
450 -1.103848 19 H s 73 0.994950 3 C px
74 -0.919127 3 C py 102 -0.782438 4 C px
Vector 63 Occ=0.000000D+00 E= 3.243798D-02
MO Center= -3.1D-01, -8.8D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.855045 1 C s 44 2.500410 2 C px
43 -2.377161 2 C s 130 -2.230726 5 C s
430 1.761418 17 H s 162 1.396718 6 C pz
410 -1.235400 15 H s 133 -1.203736 5 C pz
102 1.173799 4 C px 104 1.162124 4 C pz
Vector 64 Occ=0.000000D+00 E= 4.233004D-02
MO Center= -1.2D+00, -3.7D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.246849 1 C s 43 -4.057300 2 C s
130 -3.507408 5 C s 44 3.079929 2 C px
74 3.057555 3 C py 131 -2.604626 5 C px
15 2.520443 1 C px 102 2.316162 4 C px
333 -2.201998 12 N s 246 2.144087 9 N s
Vector 65 Occ=0.000000D+00 E= 5.374820D-02
MO Center= -6.9D-01, -3.7D-01, -6.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.165622 1 C s 44 5.357704 2 C px
43 -5.151177 2 C s 130 -4.335775 5 C s
15 3.610696 1 C px 131 2.535147 5 C px
73 2.422033 3 C px 161 2.341057 6 C py
410 2.301868 15 H s 440 -2.279336 18 H s
Vector 66 Occ=0.000000D+00 E= 5.811653D-02
MO Center= -4.6D-01, -1.5D+00, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.777797 3 C py 190 4.134082 7 C py
460 2.902940 20 H s 246 -2.637683 9 N s
14 2.133218 1 C s 333 -2.128976 12 N s
131 1.988839 5 C px 217 1.968493 8 O s
440 -1.909222 18 H s 45 -1.785959 2 C py
Vector 67 Occ=0.000000D+00 E= 6.072983D-02
MO Center= 1.8D-01, -5.8D-01, 8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.663150 19 H s 74 2.530020 3 C py
43 -2.302016 2 C s 131 -2.215779 5 C px
73 -2.142759 3 C px 130 -1.947524 5 C s
333 -1.949552 12 N s 14 1.863268 1 C s
246 1.539329 9 N s 161 1.439768 6 C py
Vector 68 Occ=0.000000D+00 E= 6.941377D-02
MO Center= -1.5D-02, -6.0D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.444609 1 C s 43 -5.025084 2 C s
130 -4.343231 5 C s 15 2.483014 1 C px
246 2.467523 9 N s 44 2.317156 2 C px
333 -2.256209 12 N s 74 2.152510 3 C py
101 -1.907478 4 C s 190 1.721152 7 C py
Vector 69 Occ=0.000000D+00 E= 7.228999D-02
MO Center= 1.6D-01, -3.7D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.880754 1 C s 44 10.302944 2 C px
43 -9.986318 2 C s 130 -9.131981 5 C s
15 5.111568 1 C px 74 4.602933 3 C py
102 3.902873 4 C px 72 3.659333 3 C s
333 -3.154523 12 N s 246 2.811100 9 N s
Vector 70 Occ=0.000000D+00 E= 7.735393D-02
MO Center= -5.3D-01, -5.7D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.188903 19 H s 46 -2.699236 2 C pz
43 -2.519306 2 C s 430 2.496781 17 H s
161 2.324034 6 C py 101 -2.151675 4 C s
440 2.146244 18 H s 130 -2.121590 5 C s
17 2.086884 1 C pz 72 -2.095765 3 C s
Vector 71 Occ=0.000000D+00 E= 7.752376D-02
MO Center= -3.1D-01, -1.6D+00, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.565015 1 C s 43 -9.851831 2 C s
44 8.415686 2 C px 130 -8.373272 5 C s
190 -5.982302 7 C py 333 4.343993 12 N s
15 4.271347 1 C px 161 3.650955 6 C py
450 3.629363 19 H s 246 3.511869 9 N s
Vector 72 Occ=0.000000D+00 E= 8.681660D-02
MO Center= -7.6D-01, -2.9D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.847475 1 C py 162 -2.304651 6 C pz
410 -2.314387 15 H s 333 2.263589 12 N s
103 -2.150587 4 C py 191 1.914937 7 C pz
391 -1.782968 14 O s 420 1.746180 16 H s
131 1.622042 5 C px 440 1.560846 18 H s
Vector 73 Occ=0.000000D+00 E= 9.340089D-02
MO Center= -1.2D-01, -3.3D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -3.706665 18 H s 103 3.430745 4 C py
161 3.444057 6 C py 450 3.334625 19 H s
333 -2.779101 12 N s 15 -2.718410 1 C px
73 -2.677815 3 C px 410 -2.686509 15 H s
75 2.564097 3 C pz 246 2.225880 9 N s
Vector 74 Occ=0.000000D+00 E= 9.534336D-02
MO Center= -2.8D-01, -2.2D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.807305 4 C py 14 2.704001 1 C s
246 2.439576 9 N s 16 2.417012 1 C py
333 -2.400006 12 N s 161 2.074658 6 C py
440 -2.025773 18 H s 362 1.895368 13 O s
430 -1.847115 17 H s 450 1.736422 19 H s
Vector 75 Occ=0.000000D+00 E= 1.028370D-01
MO Center= -5.8D-01, -7.8D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.204554 6 C px 450 -3.855864 19 H s
248 2.966590 9 N py 131 -2.812097 5 C px
189 -2.735358 7 C px 304 -2.612811 11 O s
44 2.589990 2 C px 246 2.502915 9 N s
410 2.489320 15 H s 132 -2.294377 5 C py
Vector 76 Occ=0.000000D+00 E= 1.066395D-01
MO Center= -1.7D-01, 4.0D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.930312 1 C s 44 12.723154 2 C px
43 -11.237252 2 C s 130 -10.510918 5 C s
102 7.976929 4 C px 160 5.152512 6 C px
15 5.022082 1 C px 72 3.868585 3 C s
131 -3.725283 5 C px 246 3.043637 9 N s
Vector 77 Occ=0.000000D+00 E= 1.116812D-01
MO Center= -1.3D+00, 2.1D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.611779 1 C s 43 -4.522413 2 C s
130 -4.215894 5 C s 362 -3.768963 13 O s
430 -3.494403 17 H s 133 -3.187975 5 C pz
104 2.880668 4 C pz 333 2.738832 12 N s
336 2.742883 12 N pz 44 2.269617 2 C px
Vector 78 Occ=0.000000D+00 E= 1.148760D-01
MO Center= -1.4D+00, -3.3D-01, -1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.050152 1 C s 103 -3.956448 4 C py
43 -3.670295 2 C s 130 -3.580637 5 C s
440 3.276439 18 H s 391 -3.028399 14 O s
430 -2.986847 17 H s 410 -2.552372 15 H s
420 -2.403630 16 H s 333 2.322000 12 N s
Vector 79 Occ=0.000000D+00 E= 1.201376D-01
MO Center= 5.2D-01, -8.7D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 7.160882 19 H s 160 -5.379498 6 C px
74 5.287364 3 C py 333 -5.296412 12 N s
103 -3.970380 4 C py 362 3.394404 13 O s
14 -3.209878 1 C s 73 -3.079934 3 C px
420 2.765086 16 H s 440 2.680627 18 H s
Vector 80 Occ=0.000000D+00 E= 1.300320D-01
MO Center= 1.2D+00, -3.8D-01, -1.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.861368 1 C s 246 -15.238472 9 N s
43 -13.368319 2 C s 131 12.366224 5 C px
130 -11.673016 5 C s 44 9.816029 2 C px
15 7.898931 1 C px 73 7.633050 3 C px
275 5.188395 10 O s 304 5.006373 11 O s
Vector 81 Occ=0.000000D+00 E= 1.320849D-01
MO Center= -1.1D+00, 2.1D-01, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 7.031695 18 H s 103 -6.337604 4 C py
420 5.259657 16 H s 16 5.078446 1 C py
45 -4.685450 2 C py 102 -4.402727 4 C px
410 -4.282963 15 H s 450 -4.233863 19 H s
161 -3.861222 6 C py 74 2.983767 3 C py
Vector 82 Occ=0.000000D+00 E= 1.326443D-01
MO Center= -1.0D+00, -2.2D-01, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 5.123596 12 N s 103 4.478833 4 C py
440 -4.398153 18 H s 420 4.298811 16 H s
14 3.325018 1 C s 304 -3.126032 11 O s
248 2.917937 9 N py 189 2.891572 7 C px
362 -2.897027 13 O s 410 -2.472287 15 H s
Vector 83 Occ=0.000000D+00 E= 1.374093D-01
MO Center= -2.3D+00, -4.2D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.278499 2 C px 430 7.040842 17 H s
410 -6.528373 15 H s 17 6.372057 1 C pz
14 5.716934 1 C s 73 -4.760835 3 C px
102 4.763787 4 C px 131 -4.452994 5 C px
160 4.166454 6 C px 420 -4.051307 16 H s
Vector 84 Occ=0.000000D+00 E= 1.417771D-01
MO Center= -8.1D-01, -5.8D-01, -7.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.546815 16 H s 16 4.421162 1 C py
191 -4.259242 7 C pz 162 3.190267 6 C pz
46 3.052237 2 C pz 131 2.921251 5 C px
73 2.874151 3 C px 430 -2.443153 17 H s
17 -2.385534 1 C pz 189 2.263856 7 C px
Vector 85 Occ=0.000000D+00 E= 1.443072D-01
MO Center= 7.8D-02, -2.3D-01, 2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.781332 1 C s 44 10.229857 2 C px
43 -8.554713 2 C s 130 -8.572783 5 C s
74 6.464046 3 C py 161 -6.473524 6 C py
102 6.203294 4 C px 190 6.222921 7 C py
103 -5.931547 4 C py 246 5.555652 9 N s
Vector 86 Occ=0.000000D+00 E= 1.511255D-01
MO Center= -3.0D-01, 7.5D-01, -5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.223433 14 O s 336 3.972979 12 N pz
44 3.945722 2 C px 334 3.845165 12 N px
333 -3.814311 12 N s 133 3.715651 5 C pz
131 -3.537931 5 C px 362 -3.256097 13 O s
73 -3.230426 3 C px 162 -3.183519 6 C pz
Vector 87 Occ=0.000000D+00 E= 1.556117D-01
MO Center= -2.7D-01, -3.4D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.610750 1 C s 44 11.370596 2 C px
43 -10.438399 2 C s 130 -9.403589 5 C s
74 7.857389 3 C py 333 -7.594401 12 N s
246 -6.506362 9 N s 131 5.834027 5 C px
72 5.653560 3 C s 15 5.614326 1 C px
Vector 88 Occ=0.000000D+00 E= 1.580495D-01
MO Center= -6.2D-01, 1.1D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.842757 7 C px 410 4.554142 15 H s
14 3.598807 1 C s 15 3.362095 1 C px
16 -3.216618 1 C py 190 3.175625 7 C py
450 -3.060561 19 H s 362 2.988689 13 O s
333 -2.806234 12 N s 43 -2.679789 2 C s
Vector 89 Occ=0.000000D+00 E= 1.640648D-01
MO Center= -4.3D-01, -1.0D+00, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -7.569760 7 C py 46 7.005832 2 C pz
161 6.473420 6 C py 45 6.057384 2 C py
14 5.935946 1 C s 75 -5.818830 3 C pz
333 -5.576552 12 N s 275 4.541860 10 O s
248 4.445713 9 N py 132 -4.251244 5 C py
Vector 90 Occ=0.000000D+00 E= 1.681184D-01
MO Center= -5.4D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 14.754753 12 N s 246 9.864177 9 N s
74 -8.255276 3 C py 73 7.285332 3 C px
46 7.031682 2 C pz 75 -6.873391 3 C pz
72 -5.131070 3 C s 362 -4.996237 13 O s
188 -4.685201 7 C s 304 -4.389042 11 O s
Vector 91 Occ=0.000000D+00 E= 1.726255D-01
MO Center= 2.0D-01, -2.1D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.247997 1 C s 246 13.458820 9 N s
43 -11.355840 2 C s 130 -8.992634 5 C s
44 8.680100 2 C px 131 -8.047624 5 C px
46 -7.519841 2 C pz 75 7.058533 3 C pz
102 5.864943 4 C px 15 4.521589 1 C px
Vector 92 Occ=0.000000D+00 E= 1.750807D-01
MO Center= -5.2D-01, -5.9D-01, -3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 50.723370 1 C s 43 -27.258717 2 C s
44 24.508470 2 C px 130 -23.254377 5 C s
15 12.572394 1 C px 102 12.504162 4 C px
74 11.688063 3 C py 333 -10.027335 12 N s
246 8.195571 9 N s 72 7.780496 3 C s
Vector 93 Occ=0.000000D+00 E= 1.826509D-01
MO Center= -2.2D-01, -4.0D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.378673 1 C s 43 -13.572025 2 C s
44 13.211501 2 C px 130 -12.456271 5 C s
333 12.362904 12 N s 74 -9.133709 3 C py
73 8.776397 3 C px 190 -7.628199 7 C py
75 6.797473 3 C pz 46 -6.587470 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.844351D-01
MO Center= -1.2D-01, 5.4D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.253425 12 N s 74 -7.244639 3 C py
391 -5.078246 14 O s 248 -4.385087 9 N py
304 4.278728 11 O s 246 -3.808058 9 N s
190 -3.477705 7 C py 14 -3.317521 1 C s
131 3.310782 5 C px 103 2.917590 4 C py
Vector 95 Occ=0.000000D+00 E= 1.897203D-01
MO Center= 6.4D-01, 3.5D-02, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.638555 9 N s 131 -7.083333 5 C px
44 -6.086631 2 C px 75 4.508797 3 C pz
304 -4.244711 11 O s 45 -4.114362 2 C py
336 -3.474420 12 N pz 362 3.224896 13 O s
74 3.192444 3 C py 391 -3.108438 14 O s
Vector 96 Occ=0.000000D+00 E= 1.978842D-01
MO Center= -6.0D-01, 5.5D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.538295 5 C px 246 -7.243554 9 N s
304 3.903065 11 O s 191 3.270737 7 C pz
16 -3.212757 1 C py 333 2.869483 12 N s
420 -2.805602 16 H s 74 -2.759869 3 C py
162 -2.739873 6 C pz 133 2.635201 5 C pz
Vector 97 Occ=0.000000D+00 E= 2.006868D-01
MO Center= -2.6D-01, -5.2D-02, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.374273 1 C s 43 -16.085469 2 C s
44 14.799916 2 C px 130 -14.255222 5 C s
15 8.449069 1 C px 333 7.848244 12 N s
102 7.407163 4 C px 73 6.191993 3 C px
362 -4.623783 13 O s 246 -4.128931 9 N s
Vector 98 Occ=0.000000D+00 E= 2.118820D-01
MO Center= 2.7D-01, -8.8D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.925845 1 C s 44 21.010686 2 C px
130 -16.885110 5 C s 43 -16.696389 2 C s
246 -15.466504 9 N s 74 14.903806 3 C py
131 13.150950 5 C px 190 11.651833 7 C py
15 8.658999 1 C px 45 -7.805500 2 C py
Vector 99 Occ=0.000000D+00 E= 2.162498D-01
MO Center= 1.5D-01, -8.7D-01, -9.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.114948 1 C s 131 14.391838 5 C px
333 14.246293 12 N s 73 14.065059 3 C px
74 -14.042097 3 C py 44 11.700027 2 C px
246 -11.231331 9 N s 130 -9.315500 5 C s
450 -8.353264 19 H s 43 -7.772305 2 C s
Vector 100 Occ=0.000000D+00 E= 2.262274D-01
MO Center= -6.3D-01, 3.1D-02, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.085028 1 C s 43 -19.288043 2 C s
130 -16.731702 5 C s 44 14.209889 2 C px
15 9.810308 1 C px 45 7.670813 2 C py
190 -6.753457 7 C py 161 6.627876 6 C py
131 5.746110 5 C px 101 -5.368446 4 C s
Vector 101 Occ=0.000000D+00 E= 2.289662D-01
MO Center= 3.1D-01, -3.6D-01, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.343878 1 C s 44 14.188526 2 C px
130 -10.863948 5 C s 43 -10.307011 2 C s
246 6.719512 9 N s 102 6.161332 4 C px
15 5.344628 1 C px 160 5.173897 6 C px
161 -4.647512 6 C py 72 3.620927 3 C s
Vector 102 Occ=0.000000D+00 E= 2.326396D-01
MO Center= 5.6D-01, 4.0D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 6.614150 4 C py 73 6.093811 3 C px
102 -5.993823 4 C px 334 -5.285027 12 N px
131 4.641732 5 C px 248 3.938839 9 N py
362 3.896189 13 O s 275 3.587161 10 O s
161 3.364068 6 C py 333 -3.286223 12 N s
Vector 103 Occ=0.000000D+00 E= 2.424253D-01
MO Center= 6.3D-02, 5.5D-03, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -5.798326 9 N s 189 5.439357 7 C px
102 4.301580 4 C px 160 -4.166743 6 C px
440 -4.015132 18 H s 333 -3.719708 12 N s
304 3.568308 11 O s 131 3.514364 5 C px
248 -3.307187 9 N py 46 3.213974 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.452013D-01
MO Center= 4.7D-01, -2.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 41.391281 1 C s 44 24.338321 2 C px
43 -23.927243 2 C s 130 -21.040327 5 C s
15 9.037649 1 C px 101 -7.929707 4 C s
102 6.657372 4 C px 103 -5.097426 4 C py
184 -5.087388 7 C s 72 5.033725 3 C s
Vector 105 Occ=0.000000D+00 E= 2.500732D-01
MO Center= 1.1D-02, 2.9D-01, 7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.543890 1 C s 43 -15.054370 2 C s
130 -11.972110 5 C s 73 10.509146 3 C px
131 8.306105 5 C px 15 7.484290 1 C px
103 -6.986506 4 C py 44 6.476242 2 C px
189 6.404320 7 C px 160 -6.035343 6 C px
Vector 106 Occ=0.000000D+00 E= 2.559042D-01
MO Center= 3.6D-01, -3.7D-02, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.681421 1 C s 44 8.434333 2 C px
43 -8.316211 2 C s 130 -8.004563 5 C s
248 6.752281 9 N py 275 4.828197 10 O s
304 -4.397002 11 O s 46 4.278825 2 C pz
132 -4.011270 5 C py 15 3.951482 1 C px
Vector 107 Occ=0.000000D+00 E= 2.594371D-01
MO Center= -4.8D-01, 1.4D-02, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.544820 1 C s 44 26.555561 2 C px
43 -25.791134 2 C s 130 -24.566159 5 C s
15 10.829587 1 C px 102 10.120668 4 C px
333 9.086027 12 N s 101 -7.190432 4 C s
131 7.158833 5 C px 248 -6.166218 9 N py
Vector 108 Occ=0.000000D+00 E= 2.716600D-01
MO Center= 2.4D-01, 5.8D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.051856 1 C s 336 8.220635 12 N pz
391 6.674517 14 O s 44 6.089557 2 C px
161 -5.618299 6 C py 75 -5.582402 3 C pz
450 -5.605550 19 H s 362 -4.989569 13 O s
103 -4.523917 4 C py 130 -4.495019 5 C s
Vector 109 Occ=0.000000D+00 E= 2.739815D-01
MO Center= 6.4D-01, -6.5D-01, 4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.254486 4 C py 248 12.152570 9 N py
161 11.808070 6 C py 132 -9.999758 5 C py
14 8.141040 1 C s 304 -6.928026 11 O s
275 6.576553 10 O s 43 -5.636056 2 C s
334 -5.190267 12 N px 44 5.113402 2 C px
Vector 110 Occ=0.000000D+00 E= 2.774044D-01
MO Center= 1.2D+00, -8.5D-03, 3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -7.877885 3 C py 103 7.884430 4 C py
45 7.323659 2 C py 161 5.906363 6 C py
190 -5.933736 7 C py 14 -5.862111 1 C s
248 -4.768777 9 N py 44 -4.313133 2 C px
440 -4.005701 18 H s 450 3.971760 19 H s
Vector 111 Occ=0.000000D+00 E= 2.852987D-01
MO Center= -1.1D+00, 5.2D-01, 5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.001999 1 C s 333 -15.714251 12 N s
44 13.044910 2 C px 130 -10.342227 5 C s
45 8.110757 2 C py 43 -7.981012 2 C s
72 7.652468 3 C s 335 5.780715 12 N py
246 5.708614 9 N s 102 5.332679 4 C px
Vector 112 Occ=0.000000D+00 E= 2.870633D-01
MO Center= -6.3D-02, -2.2D-02, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.134632 4 C py 161 5.598236 6 C py
440 -5.197986 18 H s 14 4.431319 1 C s
102 4.439191 4 C px 155 -3.997320 6 C s
336 3.753325 12 N pz 439 -3.448354 18 H s
450 3.398472 19 H s 68 3.111773 3 C s
Vector 113 Occ=0.000000D+00 E= 2.926587D-01
MO Center= 8.2D-01, -1.6D-01, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.803556 1 C s 190 5.267808 7 C py
249 -4.696438 9 N pz 333 3.797846 12 N s
133 3.705504 5 C pz 45 -3.262631 2 C py
189 2.750301 7 C px 130 -2.680058 5 C s
102 2.463239 4 C px 126 2.393267 5 C s
Vector 114 Occ=0.000000D+00 E= 2.932351D-01
MO Center= -3.8D-01, 9.6D-02, 1.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.663516 1 C s 44 -5.116282 2 C px
133 -4.731612 5 C pz 39 -4.265069 2 C s
249 3.967680 9 N pz 10 3.506546 1 C s
429 -3.177026 17 H s 104 2.819338 4 C pz
430 -2.773797 17 H s 45 -2.578033 2 C py
Vector 115 Occ=0.000000D+00 E= 3.032385D-01
MO Center= -7.3D-01, 8.7D-02, 1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 21.638150 2 C px 14 17.132230 1 C s
130 -12.406443 5 C s 43 -10.485295 2 C s
131 7.918872 5 C px 15 5.024297 1 C px
72 4.752363 3 C s 246 4.466551 9 N s
335 4.167192 12 N py 97 4.028582 4 C s
Vector 116 Occ=0.000000D+00 E= 3.116320D-01
MO Center= 1.2D+00, -5.2D-01, 8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.269610 1 C s 44 12.188780 2 C px
160 11.249304 6 C px 43 -10.125724 2 C s
130 -9.254632 5 C s 217 5.984274 8 O s
247 5.794924 9 N px 126 4.934507 5 C s
131 -4.855523 5 C px 189 -4.174290 7 C px
Vector 117 Occ=0.000000D+00 E= 3.163196D-01
MO Center= -3.6D-01, 1.8D-02, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.142217 1 C s 44 9.104190 2 C px
130 -8.891744 5 C s 43 -8.610315 2 C s
74 7.569966 3 C py 333 -7.262853 12 N s
160 5.897428 6 C px 72 5.659987 3 C s
16 5.390248 1 C py 133 4.790897 5 C pz
Vector 118 Occ=0.000000D+00 E= 3.217945D-01
MO Center= -8.4D-01, 1.2D+00, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.043798 2 C px 74 13.826020 3 C py
73 -12.565936 3 C px 102 9.090828 4 C px
333 -6.806832 12 N s 334 5.571472 12 N px
72 5.494477 3 C s 130 -5.242173 5 C s
103 -5.042094 4 C py 14 4.984877 1 C s
Vector 119 Occ=0.000000D+00 E= 3.290870D-01
MO Center= -1.7D-01, -4.0D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.249412 1 C s 44 18.912443 2 C px
102 15.170055 4 C px 130 -11.560317 5 C s
43 -11.257469 2 C s 190 -9.215247 7 C py
131 -8.193384 5 C px 45 8.115399 2 C py
72 7.152668 3 C s 73 -7.101659 3 C px
Vector 120 Occ=0.000000D+00 E= 3.394784D-01
MO Center= -1.3D+00, -1.9D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.993350 12 N s 73 9.014304 3 C px
102 -8.862803 4 C px 217 -7.961430 8 O s
74 -7.404257 3 C py 248 5.298129 9 N py
362 -5.023301 13 O s 131 4.494069 5 C px
103 4.288120 4 C py 132 -4.103925 5 C py
Vector 121 Occ=0.000000D+00 E= 3.412523D-01
MO Center= -4.3D-01, -1.6D-01, -4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.518206 4 C px 73 -10.530876 3 C px
131 -8.438725 5 C px 248 -7.859587 9 N py
275 -6.951582 10 O s 74 6.421255 3 C py
189 -6.439150 7 C px 132 6.204635 5 C py
103 -5.694020 4 C py 14 -4.704553 1 C s
Vector 122 Occ=0.000000D+00 E= 3.465922D-01
MO Center= -1.3D+00, 6.4D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.153552 2 C px 14 13.337801 1 C s
74 11.429287 3 C py 334 -8.721410 12 N px
45 -8.654938 2 C py 130 -7.661568 5 C s
17 6.964907 1 C pz 43 -6.953119 2 C s
362 6.806466 13 O s 75 6.585035 3 C pz
Vector 123 Occ=0.000000D+00 E= 3.514566D-01
MO Center= -4.7D-01, -9.4D-02, 5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.897197 2 C px 160 9.850332 6 C px
333 -8.466523 12 N s 189 -7.636843 7 C px
190 -7.621424 7 C py 45 7.486894 2 C py
391 7.379407 14 O s 248 6.561293 9 N py
73 -6.384758 3 C px 420 -5.463194 16 H s
Vector 124 Occ=0.000000D+00 E= 3.534872D-01
MO Center= 1.0D-01, 4.4D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.765104 1 C s 44 16.262344 2 C px
102 14.520703 4 C px 43 -13.451753 2 C s
130 -12.096329 5 C s 74 10.852659 3 C py
103 -6.970159 4 C py 246 -6.407999 9 N s
304 6.365034 11 O s 248 -6.320660 9 N py
Vector 125 Occ=0.000000D+00 E= 3.679645D-01
MO Center= -8.9D-01, -2.6D-02, -9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.355922 1 C s 44 13.915397 2 C px
190 -11.553692 7 C py 391 -9.748706 14 O s
45 9.354237 2 C py 43 -8.672408 2 C s
102 8.460537 4 C px 333 8.133005 12 N s
217 -7.874853 8 O s 130 -7.322330 5 C s
Vector 126 Occ=0.000000D+00 E= 3.829729D-01
MO Center= 9.3D-01, 4.4D-02, 7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.529096 1 C s 44 22.477280 2 C px
130 -14.452068 5 C s 246 -13.313976 9 N s
43 -12.125591 2 C s 333 -11.391726 12 N s
131 10.960918 5 C px 247 -9.080099 9 N px
72 8.843159 3 C s 362 7.438640 13 O s
Vector 127 Occ=0.000000D+00 E= 3.906003D-01
MO Center= 1.1D+00, 1.6D-01, 4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 25.883665 9 N s 14 -21.235953 1 C s
131 -14.579236 5 C px 44 -13.765688 2 C px
333 -13.675212 12 N s 275 -11.429139 10 O s
130 10.360066 5 C s 304 -10.035151 11 O s
247 7.534500 9 N px 43 7.167042 2 C s
Vector 128 Occ=0.000000D+00 E= 3.991829D-01
MO Center= -4.5D-01, 5.8D-01, 9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 21.000862 12 N s 74 -12.824651 3 C py
362 -11.915736 13 O s 14 -7.603618 1 C s
335 7.503433 12 N py 131 -7.419964 5 C px
190 -6.946455 7 C py 44 -6.335939 2 C px
45 6.174981 2 C py 130 5.464305 5 C s
Vector 129 Occ=0.000000D+00 E= 4.026486D-01
MO Center= -5.3D-01, -2.9D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.244707 2 C px 73 -9.965277 3 C px
102 7.174543 4 C px 333 -6.450756 12 N s
189 -5.923033 7 C px 160 5.356214 6 C px
39 -5.249574 2 C s 188 4.796185 7 C s
190 4.732237 7 C py 391 4.591282 14 O s
Vector 130 Occ=0.000000D+00 E= 4.143332D-01
MO Center= -9.5D-01, -1.9D-01, 8.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 13.415368 14 O s 333 -10.222867 12 N s
334 8.471802 12 N px 336 7.929432 12 N pz
362 -7.615097 13 O s 217 -5.913025 8 O s
248 -5.575620 9 N py 102 5.531344 4 C px
155 5.398933 6 C s 190 -5.062199 7 C py
Vector 131 Occ=0.000000D+00 E= 4.195902D-01
MO Center= 2.4D-01, -2.6D-02, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 23.466061 12 N s 14 21.776920 1 C s
44 16.244680 2 C px 74 -15.284340 3 C py
130 -11.597736 5 C s 131 9.925639 5 C px
43 -9.813498 2 C s 73 8.670772 3 C px
304 8.232415 11 O s 391 -7.996064 14 O s
Vector 132 Occ=0.000000D+00 E= 4.344623D-01
MO Center= 7.8D-01, -1.5D-01, 1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.845068 1 C s 131 19.508220 5 C px
246 -18.807577 9 N s 44 18.378844 2 C px
130 -15.935346 5 C s 43 -14.388922 2 C s
275 10.921878 10 O s 97 9.570243 4 C s
247 -8.555330 9 N px 184 -7.285551 7 C s
Vector 133 Occ=0.000000D+00 E= 4.416516D-01
MO Center= -4.7D-01, -4.0D-01, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.482496 1 C s 391 -10.013036 14 O s
43 -8.921314 2 C s 246 -8.857618 9 N s
130 -8.135480 5 C s 44 7.468993 2 C px
334 -7.430309 12 N px 131 6.815178 5 C px
362 6.648142 13 O s 304 6.317638 11 O s
Vector 134 Occ=0.000000D+00 E= 4.456181D-01
MO Center= -3.1D-01, -2.4D-01, 2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.019489 1 C s 43 -8.846215 2 C s
44 8.458288 2 C px 130 -8.039409 5 C s
304 -7.935163 11 O s 246 6.869426 9 N s
190 5.570627 7 C py 74 5.431154 3 C py
15 4.187523 1 C px 248 4.071864 9 N py
Vector 135 Occ=0.000000D+00 E= 4.545539D-01
MO Center= -3.1D-01, -5.0D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 42.941998 1 C s 43 -23.954423 2 C s
44 23.616730 2 C px 130 -20.555433 5 C s
246 19.103121 9 N s 304 -11.269091 11 O s
15 8.892730 1 C px 10 7.852006 1 C s
102 7.266629 4 C px 101 -6.028539 4 C s
Vector 136 Occ=0.000000D+00 E= 4.591725D-01
MO Center= -5.0D-01, 3.7D-01, 5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.625477 1 C s 362 -11.938899 13 O s
43 -10.394404 2 C s 73 10.279111 3 C px
130 -8.273296 5 C s 333 8.000051 12 N s
336 7.296018 12 N pz 391 7.151116 14 O s
44 6.722602 2 C px 97 -6.415808 4 C s
Vector 137 Occ=0.000000D+00 E= 4.611507D-01
MO Center= -2.5D-01, -7.9D-01, 4.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.300096 1 C s 43 -27.341817 2 C s
44 26.386256 2 C px 130 -23.667130 5 C s
74 16.409760 3 C py 333 -13.708171 12 N s
102 12.634419 4 C px 15 10.591405 1 C px
362 8.768963 13 O s 72 8.207836 3 C s
Vector 138 Occ=0.000000D+00 E= 4.705558D-01
MO Center= 7.3D-01, -1.4D+00, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.243590 1 C s 44 8.345806 2 C px
304 8.219639 11 O s 43 -8.042860 2 C s
248 -8.036206 9 N py 102 7.086115 4 C px
130 -7.085293 5 C s 74 6.591984 3 C py
275 -6.562196 10 O s 333 -5.527696 12 N s
Vector 139 Occ=0.000000D+00 E= 4.761704D-01
MO Center= -1.4D+00, 5.9D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.708890 1 C s 391 14.549604 14 O s
44 14.226777 2 C px 43 -11.869920 2 C s
130 -11.517072 5 C s 362 -10.461057 13 O s
275 9.814727 10 O s 336 7.741374 12 N pz
248 7.573544 9 N py 304 -7.601819 11 O s
Vector 140 Occ=0.000000D+00 E= 4.912022D-01
MO Center= 1.2D-01, -1.6D-01, -7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.430438 1 C s 275 14.636756 10 O s
248 13.752382 9 N py 131 12.804753 5 C px
44 11.062478 2 C px 246 -11.026658 9 N s
73 10.410737 3 C px 130 -10.407459 5 C s
391 -9.365308 14 O s 304 -9.314913 11 O s
Vector 141 Occ=0.000000D+00 E= 4.941229D-01
MO Center= 1.9D-01, -4.0D-01, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.959680 1 C s 44 18.366273 2 C px
130 -14.552054 5 C s 43 -13.369508 2 C s
304 9.138212 11 O s 102 7.814024 4 C px
184 -7.810585 7 C s 248 -7.708297 9 N py
131 7.203698 5 C px 275 -6.972854 10 O s
Vector 142 Occ=0.000000D+00 E= 5.013598D-01
MO Center= 9.9D-01, -4.3D-01, -9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 17.402632 9 N py 275 16.128995 10 O s
304 -16.048230 11 O s 14 -14.194947 1 C s
102 -8.643199 4 C px 44 -8.468157 2 C px
161 6.938906 6 C py 103 6.901796 4 C py
130 6.927777 5 C s 132 -6.821725 5 C py
center of mass
--------------
x = 0.07466003 y = 0.06130206 z = 0.00633967
moments of inertia (a.u.)
------------------
2018.197886381847 443.004229331334 -107.079075157084
443.004229331334 3206.263028019197 -134.600758204074
-107.079075157084 -134.600758204074 5052.547907918415
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 -0.864909 -0.361912 -0.361912 -0.141084
1 0 1 0 -1.818256 -0.986879 -0.986879 0.155502
1 0 0 1 -0.085444 -0.146564 -0.146564 0.207685
2 2 0 0 -70.857440 -848.301932 -848.301932 1625.746424
2 1 1 0 3.869359 105.890759 105.890759 -207.912159
2 1 0 1 -1.141408 -28.500491 -28.500491 55.859573
2 0 2 0 -58.326960 -534.821286 -534.821286 1011.315611
2 0 1 1 -0.761570 -35.567014 -35.567014 70.372458
2 0 0 2 -59.789062 -52.901751 -52.901751 46.014440
Line search:
step= 1.00 grad=-5.4D-04 hess= 3.1D-04 energy= -755.247092 mode=downhill
new step= 0.88 predicted energy= -755.247097
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.92734188 -0.64636867 -0.08978588
2 C 6.0000 -1.43279087 -0.50275714 -0.04676658
3 C 6.0000 -0.74826974 0.71826449 0.05546032
4 C 6.0000 0.63901321 0.83685692 0.12626530
5 C 6.0000 1.37872303 -0.33351856 0.04010993
6 C 6.0000 0.77404458 -1.58298501 -0.06962589
7 C 6.0000 -0.61986175 -1.66113638 -0.09173373
8 O 8.0000 -1.27158652 -2.85986263 -0.17413388
9 N 7.0000 2.85838051 -0.25613666 0.04988974
10 O 8.0000 3.48092810 -1.30216947 -0.16712546
11 O 8.0000 3.37005711 0.84381087 0.27336660
12 N 7.0000 -1.50363306 1.99639170 0.05735023
13 O 8.0000 -1.11910347 2.87508005 0.83240886
14 O 8.0000 -2.44794305 2.09725693 -0.73231669
15 H 1.0000 -3.43273782 0.16112715 0.44949857
16 H 1.0000 -3.22341762 -1.61120586 0.33645299
17 H 1.0000 -3.28599047 -0.61376393 -1.12880103
18 H 1.0000 1.11941811 1.80605988 0.23344681
19 H 1.0000 1.39839985 -2.47434916 -0.13649545
20 H 1.0000 -0.61718231 -3.57837849 -0.20183904
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 884.0623745910
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1480812244 0.1404724961 0.1966806357
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
N 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
O 0.60 49 19.0 434
N 0.65 49 17.0 434
H 0.35 45 17.0 434
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 : 3.64387E-07
Largest S eigenvalue : 6.04135E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.64D-07 9.88D-07 1.11D-06 2.81D-06 3.67D-06 6.04D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Time after variat. SCF: 553.1
Time prior to 1st pass: 553.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248400
Stack Space remaining (MW): 62.26 62256204
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -755.2470925188 -1.64D+03 2.38D-05 3.64D-05 564.0
d= 0,ls=0.0,diis 2 -755.2470944156 -1.90D-06 1.54D-05 2.23D-05 574.8
d= 0,ls=0.0,diis 3 -755.2470856347 8.78D-06 1.17D-05 1.10D-04 585.6
d= 0,ls=0.0,diis 4 -755.2470962344 -1.06D-05 2.74D-06 4.24D-06 596.5
d= 0,ls=0.0,diis 5 -755.2470966755 -4.41D-07 7.80D-07 2.26D-07 607.3
Total DFT energy = -755.247096675494
One electron energy = -2785.243156954356
Coulomb energy = 1241.924528861812
Exchange-Corr. energy = -95.990843173997
Nuclear repulsion energy = 884.062374591046
Numeric. integr. density = 101.999954640284
Total iterative time = 54.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.911035D+00
MO Center= -2.9D+00, -6.5D-01, -9.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565828 1 C s 2 0.450761 1 C s
Vector 15 Occ=2.000000D+00 E=-1.152727D+00
MO Center= -1.6D+00, 2.2D+00, 5.5D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.395573 12 N s 354 0.264529 13 O s
383 0.263515 14 O s 329 0.150392 12 N s
Vector 16 Occ=2.000000D+00 E=-1.149685D+00
MO Center= 3.1D+00, -2.4D-01, 5.2D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.396452 9 N s 296 0.264358 11 O s
267 0.261577 10 O s
Vector 17 Occ=2.000000D+00 E=-1.022533D+00
MO Center= -1.0D+00, -2.7D+00, -1.6D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.503003 8 O s 213 0.339129 8 O s
205 -0.169793 8 O s
Vector 18 Occ=2.000000D+00 E=-9.909727D-01
MO Center= -1.7D+00, 2.3D+00, 5.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.356699 13 O s 383 -0.358318 14 O s
387 -0.232818 14 O s 358 0.230309 13 O s
328 0.150829 12 N pz
Vector 19 Occ=2.000000D+00 E=-9.877547D-01
MO Center= 3.2D+00, -2.5D-01, 5.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.355606 10 O s 296 -0.353550 11 O s
271 0.249579 10 O s 300 -0.247354 11 O s
240 -0.208084 9 N py
Vector 20 Occ=2.000000D+00 E=-8.488326D-01
MO Center= 3.2D-02, -1.5D-01, 1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.244431 3 C s 122 0.232139 5 C s
93 0.203518 4 C s 35 0.185444 2 C s
151 0.166041 6 C s
Vector 21 Occ=2.000000D+00 E=-7.828700D-01
MO Center= 2.4D-01, -5.8D-02, 1.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.272876 5 C s 64 -0.212406 3 C s
35 -0.199311 2 C s 151 0.156241 6 C s
Vector 22 Occ=2.000000D+00 E=-7.480770D-01
MO Center= -6.7D-01, -2.5D-01, -8.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.251104 7 C s 93 -0.187928 4 C s
35 0.185637 2 C s 64 -0.175283 3 C s
Vector 23 Occ=2.000000D+00 E=-7.012602D-01
MO Center= -2.1D-01, -6.9D-01, -3.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.262692 1 C s 151 -0.205756 6 C s
14 0.181437 1 C s 238 0.170077 9 N s
Vector 24 Occ=2.000000D+00 E=-6.695223D-01
MO Center= 5.8D-02, 5.9D-01, 3.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.293485 4 C s 325 -0.216043 12 N s
151 -0.174814 6 C s 383 0.153794 14 O s
Vector 25 Occ=2.000000D+00 E=-6.309763D-01
MO Center= -8.0D-01, -1.0D+00, -6.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.285375 1 C s 151 0.184873 6 C s
238 -0.169651 9 N s 180 -0.167567 7 C s
Vector 26 Occ=2.000000D+00 E=-6.015293D-01
MO Center= -9.5D-01, -8.3D-01, -3.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.203944 8 O py 35 -0.167728 2 C s
180 0.164924 7 C s
Vector 27 Occ=2.000000D+00 E=-5.516991D-01
MO Center= 3.9D-01, 3.0D-01, -2.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -0.209707 9 N s 122 0.197584 5 C s
325 0.189448 12 N s 387 -0.174806 14 O s
383 -0.167507 14 O s 267 0.160187 10 O s
271 0.157887 10 O s 296 0.157762 11 O s
300 0.154415 11 O s
Vector 28 Occ=2.000000D+00 E=-5.330993D-01
MO Center= 2.4D-01, 4.6D-01, 3.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.238953 1 C s 325 -0.178459 12 N s
358 0.172692 13 O s 354 0.170656 13 O s
300 0.169407 11 O s 44 0.168324 2 C px
296 0.167095 11 O s 383 0.165845 14 O s
387 0.166354 14 O s 238 -0.151200 9 N s
Vector 29 Occ=2.000000D+00 E=-5.165223D-01
MO Center= 5.0D-01, -2.5D-01, -1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.286981 1 C s 44 0.206150 2 C px
Vector 30 Occ=2.000000D+00 E=-5.093080D-01
MO Center= -1.5D-01, 5.7D-01, 3.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.158549 12 N pz
Vector 31 Occ=2.000000D+00 E=-5.010731D-01
MO Center= 2.8D+00, -2.2D-01, 6.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.329072 9 N pz 237 0.213776 9 N pz
245 0.206141 9 N pz 299 0.166947 11 O pz
270 0.159737 10 O pz
Vector 32 Occ=2.000000D+00 E=-4.894745D-01
MO Center= -8.1D-02, 7.8D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.159185 13 O s
Vector 33 Occ=2.000000D+00 E=-4.833052D-01
MO Center= -1.5D+00, 1.3D+00, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.236960 14 O s 383 0.204030 14 O s
328 0.192815 12 N pz 384 -0.180213 14 O px
14 0.175419 1 C s 358 -0.170086 13 O s
356 -0.157948 13 O py
Vector 34 Occ=2.000000D+00 E=-4.732785D-01
MO Center= 2.0D+00, 1.9D-01, 7.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.215931 9 N py 300 -0.210958 11 O s
271 0.209104 10 O s 267 0.168494 10 O s
296 -0.166679 11 O s 298 -0.153992 11 O py
Vector 35 Occ=2.000000D+00 E=-4.649506D-01
MO Center= 1.1D-01, -3.7D-01, 2.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.138866 2 C s
Vector 36 Occ=2.000000D+00 E=-4.541508D-01
MO Center= -5.2D-01, 3.5D-01, 2.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.141067 4 C px 326 0.136963 12 N px
Vector 37 Occ=2.000000D+00 E=-4.253211D-01
MO Center= -1.3D+00, -1.1D+00, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.185051 7 C pz 212 0.181142 8 O pz
216 0.156286 8 O pz 38 0.154234 2 C pz
Vector 38 Occ=2.000000D+00 E=-3.981421D-01
MO Center= -3.9D-01, -2.3D-01, 6.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.189701 4 C py
Vector 39 Occ=2.000000D+00 E=-3.942962D-01
MO Center= -9.6D-01, -1.4D+00, -7.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.222492 8 O px 214 0.185891 8 O px
206 0.154522 8 O px 40 -0.151613 2 C px
Vector 40 Occ=2.000000D+00 E=-3.820133D-01
MO Center= -2.1D+00, -1.2D+00, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231905 1 C pz 428 -0.196691 17 H s
212 -0.195119 8 O pz 216 -0.166569 8 O pz
5 0.163660 1 C pz
Vector 41 Occ=2.000000D+00 E=-3.668005D-01
MO Center= -1.6D+00, -9.5D-01, -9.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.171780 7 C px 408 -0.161381 15 H s
Vector 42 Occ=2.000000D+00 E=-3.582690D-01
MO Center= -1.5D+00, -1.1D+00, -2.4D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.212467 8 O px 8 -0.178855 1 C py
214 0.166280 8 O px 418 0.150230 16 H s
Vector 43 Occ=2.000000D+00 E=-3.511412D-01
MO Center= -1.1D-01, -5.3D-01, -1.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.217998 8 O pz 216 0.192468 8 O pz
96 -0.188188 4 C pz 125 -0.173225 5 C pz
67 -0.162077 3 C pz
Vector 44 Occ=2.000000D+00 E=-2.998091D-01
MO Center= -1.7D+00, 2.4D+00, 5.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.243149 1 C s 386 -0.224835 14 O pz
74 0.220737 3 C py 357 0.218012 13 O pz
44 0.209711 2 C px 355 -0.209419 13 O px
390 -0.202296 14 O pz 384 0.195994 14 O px
361 0.191239 13 O pz 359 -0.185080 13 O px
Vector 45 Occ=2.000000D+00 E=-2.987511D-01
MO Center= 3.1D+00, -1.5D-01, 5.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -0.314177 11 O pz 270 0.291600 10 O pz
303 -0.274447 11 O pz 274 0.255447 10 O pz
295 -0.214767 11 O pz 266 0.199529 10 O pz
14 0.162806 1 C s
Vector 46 Occ=2.000000D+00 E=-2.888660D-01
MO Center= -5.0D-02, 3.7D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.184812 13 O px 67 0.172347 3 C pz
154 -0.165913 6 C pz 125 -0.165059 5 C pz
359 0.163890 13 O px
Vector 47 Occ=2.000000D+00 E=-2.873860D-01
MO Center= 8.7D-01, 6.7D-01, -8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.232112 1 C s 268 -0.213267 10 O px
385 -0.211807 14 O py 297 -0.201317 11 O px
389 -0.191605 14 O py 272 -0.189755 10 O px
44 0.187126 2 C px 301 -0.178997 11 O px
264 -0.150065 10 O px
Vector 48 Occ=2.000000D+00 E=-2.790150D-01
MO Center= 4.8D-01, 1.1D+00, 6.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.265489 1 C s 297 -0.196756 11 O px
385 0.187135 14 O py 268 -0.182470 10 O px
356 0.182512 13 O py 301 -0.175911 11 O px
44 0.171202 2 C px 389 0.171151 14 O py
272 -0.162960 10 O px 333 0.162567 12 N s
Vector 49 Occ=2.000000D+00 E=-2.644781D-01
MO Center= 2.8D+00, 9.4D-03, 7.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.256487 11 O px 301 0.242886 11 O px
268 -0.215485 10 O px 272 -0.207936 10 O px
269 -0.202762 10 O py 298 -0.182151 11 O py
293 0.175376 11 O px 14 -0.168794 1 C s
273 -0.168060 10 O py 248 0.154861 9 N py
Vector 50 Occ=2.000000D+00 E=-2.588832D-01
MO Center= -9.4D-01, 1.3D+00, -3.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.241636 14 O py 389 0.228358 14 O py
381 0.166358 14 O py 355 0.165498 13 O px
Vector 51 Occ=2.000000D+00 E=-2.473857D-01
MO Center= -3.3D-01, -8.3D-01, -1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.228773 8 O pz 216 0.215341 8 O pz
96 0.199844 4 C pz 183 -0.180767 7 C pz
100 0.166034 4 C pz 187 -0.157157 7 C pz
208 0.156463 8 O pz 154 -0.155676 6 C pz
Vector 52 Occ=0.000000D+00 E=-1.463688D-01
MO Center= 1.3D+00, -3.1D-02, 2.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.251910 9 N pz 241 0.239202 9 N pz
303 -0.206477 11 O pz 299 -0.197463 11 O pz
274 -0.196416 10 O pz 270 -0.184293 10 O pz
42 0.175748 2 C pz 158 -0.175128 6 C pz
38 0.170541 2 C pz 237 0.157119 9 N pz
Vector 53 Occ=0.000000D+00 E=-1.381509D-01
MO Center= -3.6D-01, 1.5D+00, 5.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.252127 1 C s 332 -0.219269 12 N pz
328 -0.201627 12 N pz 330 0.196997 12 N px
326 0.178932 12 N px 245 -0.170872 9 N pz
390 0.168916 14 O pz 44 0.164518 2 C px
100 0.162038 4 C pz 361 0.160489 13 O pz
Vector 54 Occ=0.000000D+00 E=-7.273775D-02
MO Center= -3.4D-01, -9.5D-02, 1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.636158 1 C s 75 0.343813 3 C pz
187 -0.330286 7 C pz 71 0.318373 3 C pz
43 -0.310401 2 C s 162 0.300791 6 C pz
44 0.285499 2 C px 130 -0.275744 5 C s
158 0.259475 6 C pz 67 0.250109 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.931097D-02
MO Center= 5.1D-01, -3.8D-01, -1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.367932 2 C pz 129 0.342560 5 C pz
42 0.298529 2 C pz 133 0.290445 5 C pz
245 -0.260622 9 N pz 125 0.252928 5 C pz
187 -0.244698 7 C pz 75 -0.240705 3 C pz
241 -0.229172 9 N pz 38 0.217561 2 C pz
Vector 56 Occ=0.000000D+00 E=-4.801891D-02
MO Center= -3.3D-01, -3.6D+00, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.017493 1 C s 450 -0.931387 19 H s
460 -0.853671 20 H s 459 -0.673815 20 H s
160 0.665749 6 C px 131 -0.446363 5 C px
217 0.429706 8 O s 44 0.406861 2 C px
333 0.407751 12 N s 74 -0.363929 3 C py
Vector 57 Occ=0.000000D+00 E=-1.756189D-02
MO Center= -2.1D+00, -1.1D+00, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.411015 1 C s 43 -2.230903 2 C s
130 -2.107538 5 C s 246 1.433196 9 N s
430 -1.239253 17 H s 333 1.071872 12 N s
44 1.022371 2 C px 450 0.988953 19 H s
410 -0.893542 15 H s 10 0.779167 1 C s
Vector 58 Occ=0.000000D+00 E=-9.521866D-03
MO Center= 9.7D-01, 1.3D-01, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.335709 18 H s 131 1.902726 5 C px
450 1.878831 19 H s 103 -1.614591 4 C py
246 -1.555107 9 N s 160 -1.402261 6 C px
102 -1.332848 4 C px 74 0.880679 3 C py
460 -0.786846 20 H s 161 0.642541 6 C py
Vector 59 Occ=0.000000D+00 E= 9.192942D-03
MO Center= -8.9D-01, 4.3D-02, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.465575 1 C s 246 -3.601206 9 N s
333 -2.798582 12 N s 131 2.585626 5 C px
161 1.936598 6 C py 410 -1.795339 15 H s
72 1.455103 3 C s 450 1.329444 19 H s
190 -1.162814 7 C py 362 1.118723 13 O s
Vector 60 Occ=0.000000D+00 E= 1.638634D-02
MO Center= -2.3D+00, -1.0D+00, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 -3.235046 17 H s 14 3.097243 1 C s
420 2.316120 16 H s 43 -1.240495 2 C s
131 1.208822 5 C px 17 -1.173299 1 C pz
246 -1.137003 9 N s 15 1.060532 1 C px
73 0.944763 3 C px 130 -0.939296 5 C s
Vector 61 Occ=0.000000D+00 E= 1.779779D-02
MO Center= 5.3D-01, -8.3D-01, 5.3D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.202600 1 C s 450 -4.041694 19 H s
103 -3.028033 4 C py 440 2.952533 18 H s
74 2.602671 3 C py 161 -2.249279 6 C py
160 1.702843 6 C px 43 -1.569070 2 C s
44 1.551777 2 C px 45 -1.487619 2 C py
Vector 62 Occ=0.000000D+00 E= 2.614117D-02
MO Center= -2.3D+00, -5.7D-01, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 3.290651 16 H s 410 -2.587684 15 H s
16 1.534802 1 C py 440 1.519032 18 H s
333 1.349566 12 N s 131 1.280817 5 C px
450 -1.109539 19 H s 73 0.997863 3 C px
74 -0.919134 3 C py 102 -0.781481 4 C px
Vector 63 Occ=0.000000D+00 E= 3.248972D-02
MO Center= -3.1D-01, -8.8D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.866125 1 C s 44 2.510507 2 C px
43 -2.380502 2 C s 130 -2.229636 5 C s
430 1.771134 17 H s 162 1.396002 6 C pz
410 -1.245226 15 H s 133 -1.202058 5 C pz
102 1.175205 4 C px 104 1.161078 4 C pz
Vector 64 Occ=0.000000D+00 E= 4.234101D-02
MO Center= -1.2D+00, -3.7D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.264891 1 C s 43 -4.064978 2 C s
130 -3.504004 5 C s 44 3.085450 2 C px
74 3.050734 3 C py 131 -2.593232 5 C px
15 2.527595 1 C px 102 2.315389 4 C px
333 -2.195436 12 N s 246 2.130582 9 N s
Vector 65 Occ=0.000000D+00 E= 5.376238D-02
MO Center= -6.8D-01, -3.8D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.159477 1 C s 44 5.362887 2 C px
43 -5.144315 2 C s 130 -4.320190 5 C s
15 3.605267 1 C px 131 2.552772 5 C px
73 2.415609 3 C px 161 2.339187 6 C py
410 2.313138 15 H s 440 -2.286869 18 H s
Vector 66 Occ=0.000000D+00 E= 5.811136D-02
MO Center= -4.6D-01, -1.5D+00, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.771515 3 C py 190 4.136608 7 C py
460 2.895420 20 H s 246 -2.646222 9 N s
333 -2.125785 12 N s 14 2.036820 1 C s
131 1.978226 5 C px 217 1.966635 8 O s
440 -1.899755 18 H s 45 -1.795269 2 C py
Vector 67 Occ=0.000000D+00 E= 6.073296D-02
MO Center= 1.8D-01, -5.7D-01, 8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.673369 19 H s 74 2.526967 3 C py
43 -2.306459 2 C s 131 -2.223177 5 C px
73 -2.144042 3 C px 130 -1.947475 5 C s
333 -1.949751 12 N s 14 1.862006 1 C s
246 1.547274 9 N s 161 1.441907 6 C py
Vector 68 Occ=0.000000D+00 E= 6.949510D-02
MO Center= -2.1D-02, -6.1D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.823095 1 C s 43 -5.216663 2 C s
130 -4.508757 5 C s 15 2.580769 1 C px
44 2.512410 2 C px 246 2.513231 9 N s
333 -2.316129 12 N s 74 2.241258 3 C py
101 -1.949423 4 C s 190 1.767024 7 C py
Vector 69 Occ=0.000000D+00 E= 7.230668D-02
MO Center= 1.7D-01, -3.7D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.797434 1 C s 44 10.315569 2 C px
43 -9.925670 2 C s 130 -9.061366 5 C s
15 5.080246 1 C px 74 4.584967 3 C py
102 3.895137 4 C px 72 3.653838 3 C s
333 -3.125031 12 N s 246 2.769725 9 N s
Vector 70 Occ=0.000000D+00 E= 7.739403D-02
MO Center= -6.5D-01, -6.1D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -2.828262 19 H s 46 2.746113 2 C pz
430 -2.639019 17 H s 72 2.271779 3 C s
17 -2.145687 1 C pz 440 -2.134783 18 H s
191 -1.996865 7 C pz 161 -1.973818 6 C py
75 -1.939311 3 C pz 101 1.931342 4 C s
Vector 71 Occ=0.000000D+00 E= 7.755241D-02
MO Center= -2.0D-01, -1.6D+00, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.629625 1 C s 43 -10.032178 2 C s
130 -8.505902 5 C s 44 8.332853 2 C px
190 -5.988661 7 C py 333 4.488658 12 N s
15 4.333169 1 C px 450 3.903206 19 H s
161 3.844754 6 C py 246 3.541701 9 N s
Vector 72 Occ=0.000000D+00 E= 8.684601D-02
MO Center= -7.5D-01, -2.9D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.846656 1 C py 410 -2.327166 15 H s
162 -2.305477 6 C pz 333 2.256037 12 N s
103 -2.152963 4 C py 191 1.917590 7 C pz
391 -1.782812 14 O s 420 1.749520 16 H s
131 1.621640 5 C px 440 1.558025 18 H s
Vector 73 Occ=0.000000D+00 E= 9.339152D-02
MO Center= -1.1D-01, -3.3D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -3.724352 18 H s 103 3.465630 4 C py
161 3.471595 6 C py 450 3.352402 19 H s
333 -2.796583 12 N s 15 -2.728991 1 C px
410 -2.690945 15 H s 73 -2.677282 3 C px
75 2.547702 3 C pz 246 2.266397 9 N s
Vector 74 Occ=0.000000D+00 E= 9.534795D-02
MO Center= -2.9D-01, -2.3D-01, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.770816 4 C py 14 2.719623 1 C s
16 2.428460 1 C py 246 2.410599 9 N s
333 -2.341427 12 N s 161 2.032306 6 C py
440 -1.972036 18 H s 362 1.868083 13 O s
430 -1.853411 17 H s 75 -1.690359 3 C pz
Vector 75 Occ=0.000000D+00 E= 1.028072D-01
MO Center= -5.8D-01, -7.6D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.185539 6 C px 450 -3.862539 19 H s
248 2.963418 9 N py 131 -2.785627 5 C px
189 -2.720250 7 C px 304 -2.601267 11 O s
44 2.538949 2 C px 410 2.508140 15 H s
246 2.461865 9 N s 132 -2.279004 5 C py
Vector 76 Occ=0.000000D+00 E= 1.066942D-01
MO Center= -1.8D-01, 4.0D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.046666 1 C s 44 12.782670 2 C px
43 -11.293053 2 C s 130 -10.537240 5 C s
102 7.989317 4 C px 160 5.178612 6 C px
15 5.044169 1 C px 72 3.857707 3 C s
131 -3.744177 5 C px 246 3.065662 9 N s
Vector 77 Occ=0.000000D+00 E= 1.116925D-01
MO Center= -1.3D+00, 2.1D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.641974 1 C s 43 -4.527188 2 C s
130 -4.213621 5 C s 362 -3.773229 13 O s
430 -3.490894 17 H s 133 -3.181103 5 C pz
104 2.875395 4 C pz 333 2.747732 12 N s
336 2.747306 12 N pz 44 2.287679 2 C px
Vector 78 Occ=0.000000D+00 E= 1.149104D-01
MO Center= -1.3D+00, -3.3D-01, -1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.993078 1 C s 103 -3.975726 4 C py
43 -3.646493 2 C s 130 -3.546691 5 C s
440 3.293666 18 H s 391 -3.029831 14 O s
430 -2.990676 17 H s 410 -2.555647 15 H s
420 -2.395842 16 H s 333 2.299621 12 N s
Vector 79 Occ=0.000000D+00 E= 1.201736D-01
MO Center= 5.2D-01, -8.8D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 7.193714 19 H s 160 -5.407473 6 C px
74 5.275961 3 C py 333 -5.301416 12 N s
103 -3.948121 4 C py 362 3.387846 13 O s
14 -3.273345 1 C s 73 -3.079335 3 C px
420 2.767930 16 H s 161 2.647410 6 C py
Vector 80 Occ=0.000000D+00 E= 1.300381D-01
MO Center= 1.2D+00, -3.8D-01, -1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.996266 1 C s 246 -15.222926 9 N s
43 -13.425534 2 C s 131 12.343844 5 C px
130 -11.705637 5 C s 44 9.892614 2 C px
15 7.909725 1 C px 73 7.591386 3 C px
275 5.179265 10 O s 304 5.012083 11 O s
Vector 81 Occ=0.000000D+00 E= 1.321507D-01
MO Center= -8.1D-01, 3.9D-01, 4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 7.408228 18 H s 103 -6.710778 4 C py
16 4.960023 1 C py 420 4.908320 16 H s
45 -4.775982 2 C py 102 -4.455994 4 C px
450 -4.180348 19 H s 410 -4.046787 15 H s
161 -3.915904 6 C py 74 3.126506 3 C py
Vector 82 Occ=0.000000D+00 E= 1.327098D-01
MO Center= -1.3D+00, -4.0D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.898451 12 N s 420 4.759839 16 H s
103 3.932806 4 C py 440 -3.785593 18 H s
14 3.136072 1 C s 304 -2.946983 11 O s
248 2.853612 9 N py 410 -2.839108 15 H s
189 2.776565 7 C px 362 -2.720258 13 O s
Vector 83 Occ=0.000000D+00 E= 1.374360D-01
MO Center= -2.3D+00, -4.2D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.327782 2 C px 430 7.039206 17 H s
410 -6.537811 15 H s 17 6.365594 1 C pz
14 5.752720 1 C s 73 -4.777226 3 C px
102 4.781605 4 C px 131 -4.463377 5 C px
160 4.179771 6 C px 420 -4.021636 16 H s
Vector 84 Occ=0.000000D+00 E= 1.417867D-01
MO Center= -8.1D-01, -5.7D-01, -7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.523795 16 H s 16 4.388663 1 C py
191 -4.252934 7 C pz 162 3.184898 6 C pz
46 3.067079 2 C pz 131 2.991906 5 C px
73 2.932463 3 C px 430 -2.467129 17 H s
17 -2.411592 1 C pz 103 2.295508 4 C py
Vector 85 Occ=0.000000D+00 E= 1.442783D-01
MO Center= 8.8D-02, -2.3D-01, 2.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.462815 1 C s 44 10.072400 2 C px
43 -8.416995 2 C s 130 -8.420858 5 C s
161 -6.490301 6 C py 74 6.394152 3 C py
190 6.244518 7 C py 102 6.146014 4 C px
103 -5.897408 4 C py 246 5.641625 9 N s
Vector 86 Occ=0.000000D+00 E= 1.511211D-01
MO Center= -3.1D-01, 7.5D-01, -5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.226342 14 O s 336 3.968766 12 N pz
44 3.900072 2 C px 333 -3.827044 12 N s
334 3.838644 12 N px 133 3.711154 5 C pz
131 -3.494202 5 C px 362 -3.234090 13 O s
73 -3.197952 3 C px 162 -3.179500 6 C pz
Vector 87 Occ=0.000000D+00 E= 1.556379D-01
MO Center= -2.8D-01, -3.5D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.778411 1 C s 44 11.464169 2 C px
43 -10.517031 2 C s 130 -9.457119 5 C s
74 7.914382 3 C py 333 -7.613562 12 N s
246 -6.458437 9 N s 131 5.807044 5 C px
15 5.654072 1 C px 72 5.659337 3 C s
Vector 88 Occ=0.000000D+00 E= 1.580688D-01
MO Center= -6.3D-01, 1.1D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.837597 7 C px 410 4.581357 15 H s
14 3.716088 1 C s 15 3.386089 1 C px
16 -3.251714 1 C py 190 3.146342 7 C py
450 -3.061742 19 H s 362 2.992880 13 O s
333 -2.800524 12 N s 43 -2.735052 2 C s
Vector 89 Occ=0.000000D+00 E= 1.640951D-01
MO Center= -4.2D-01, -1.0D+00, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -7.584216 7 C py 46 7.051455 2 C pz
161 6.485777 6 C py 45 6.049484 2 C py
75 -5.870794 3 C pz 14 5.618637 1 C s
333 -5.384838 12 N s 275 4.562174 10 O s
248 4.482486 9 N py 132 -4.254255 5 C py
Vector 90 Occ=0.000000D+00 E= 1.681257D-01
MO Center= -5.4D-01, 6.0D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 14.806595 12 N s 246 9.885611 9 N s
74 -8.252726 3 C py 73 7.309367 3 C px
46 6.887361 2 C pz 75 -6.761974 3 C pz
72 -5.185770 3 C s 362 -4.977744 13 O s
188 -4.705124 7 C s 304 -4.369429 11 O s
Vector 91 Occ=0.000000D+00 E= 1.726205D-01
MO Center= 2.0D-01, -2.0D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.016093 1 C s 246 13.140669 9 N s
43 -10.657538 2 C s 130 -8.383569 5 C s
44 8.072350 2 C px 131 -7.925113 5 C px
46 -7.677559 2 C pz 75 7.168952 3 C pz
102 5.575765 4 C px 15 4.186318 1 C px
Vector 92 Occ=0.000000D+00 E= 1.751204D-01
MO Center= -5.5D-01, -6.1D-01, -3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 51.293596 1 C s 43 -27.603128 2 C s
44 24.773613 2 C px 130 -23.466570 5 C s
15 12.726731 1 C px 102 12.620415 4 C px
74 11.708558 3 C py 333 -10.032778 12 N s
246 8.537947 9 N s 72 7.760235 3 C s
Vector 93 Occ=0.000000D+00 E= 1.826310D-01
MO Center= -1.9D-01, -4.5D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.759770 1 C s 43 -13.824634 2 C s
44 13.364603 2 C px 130 -12.618380 5 C s
333 11.936380 12 N s 74 -8.836156 3 C py
73 8.726663 3 C px 190 -7.495929 7 C py
75 6.737860 3 C pz 46 -6.536021 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.844891D-01
MO Center= -1.5D-01, 1.0D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.740661 12 N s 74 -7.619609 3 C py
391 -5.294825 14 O s 248 -4.211146 9 N py
304 4.193172 11 O s 246 -4.050119 9 N s
190 -3.774543 7 C py 131 3.589207 5 C px
103 2.977825 4 C py 45 2.542445 2 C py
Vector 95 Occ=0.000000D+00 E= 1.897648D-01
MO Center= 6.4D-01, 3.5D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.634407 9 N s 131 -7.087578 5 C px
44 -6.222812 2 C px 75 4.516830 3 C pz
304 -4.204731 11 O s 45 -4.159798 2 C py
336 -3.487978 12 N pz 14 -3.284491 1 C s
362 3.247138 13 O s 74 3.209507 3 C py
Vector 96 Occ=0.000000D+00 E= 1.978521D-01
MO Center= -6.1D-01, 5.7D-01, 2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.662868 5 C px 246 -7.428359 9 N s
304 3.984239 11 O s 191 3.277161 7 C pz
16 -3.219642 1 C py 333 2.940681 12 N s
420 -2.823258 16 H s 74 -2.766137 3 C py
162 -2.761392 6 C pz 133 2.693852 5 C pz
Vector 97 Occ=0.000000D+00 E= 2.006959D-01
MO Center= -2.5D-01, -7.1D-02, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.971194 1 C s 43 -15.928402 2 C s
44 14.617397 2 C px 130 -14.044049 5 C s
15 8.343324 1 C px 333 7.714418 12 N s
102 7.433829 4 C px 73 6.037265 3 C px
362 -4.628760 13 O s 45 3.864419 2 C py
Vector 98 Occ=0.000000D+00 E= 2.118974D-01
MO Center= 2.7D-01, -8.8D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.925342 1 C s 44 21.017282 2 C px
130 -16.836593 5 C s 43 -16.694711 2 C s
246 -15.469892 9 N s 74 14.941852 3 C py
131 13.121429 5 C px 190 11.666667 7 C py
15 8.653967 1 C px 45 -7.829064 2 C py
Vector 99 Occ=0.000000D+00 E= 2.163399D-01
MO Center= 1.6D-01, -8.6D-01, -8.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.313692 1 C s 131 14.445990 5 C px
333 14.206178 12 N s 73 14.106905 3 C px
74 -14.025185 3 C py 44 11.761520 2 C px
246 -11.275047 9 N s 130 -9.372760 5 C s
450 -8.336879 19 H s 43 -7.865186 2 C s
Vector 100 Occ=0.000000D+00 E= 2.262501D-01
MO Center= -6.2D-01, 2.3D-02, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.911948 1 C s 43 -19.188101 2 C s
130 -16.587461 5 C s 44 14.073134 2 C px
15 9.763769 1 C px 45 7.653338 2 C py
190 -6.746682 7 C py 161 6.682219 6 C py
131 5.789670 5 C px 101 -5.345303 4 C s
Vector 101 Occ=0.000000D+00 E= 2.289959D-01
MO Center= 3.1D-01, -3.6D-01, -3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.934738 1 C s 44 14.493477 2 C px
130 -11.118940 5 C s 43 -10.607649 2 C s
246 6.748216 9 N s 102 6.249112 4 C px
15 5.481955 1 C px 160 5.163612 6 C px
161 -4.602640 6 C py 72 3.670061 3 C s
Vector 102 Occ=0.000000D+00 E= 2.325988D-01
MO Center= 5.5D-01, 4.1D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 6.592104 4 C py 73 6.161965 3 C px
102 -6.031121 4 C px 334 -5.317352 12 N px
131 4.662186 5 C px 248 3.926120 9 N py
362 3.909962 13 O s 275 3.569894 10 O s
161 3.348160 6 C py 333 -3.206080 12 N s
Vector 103 Occ=0.000000D+00 E= 2.424985D-01
MO Center= 7.1D-02, 5.2D-04, -2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -5.781304 9 N s 189 5.460869 7 C px
102 4.306769 4 C px 160 -4.187501 6 C px
440 -3.966209 18 H s 333 -3.737662 12 N s
131 3.569359 5 C px 304 3.570625 11 O s
248 -3.314317 9 N py 46 3.245693 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.452563D-01
MO Center= 4.7D-01, -2.5D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 40.869415 1 C s 44 24.227160 2 C px
43 -23.645926 2 C s 130 -20.769765 5 C s
15 8.881173 1 C px 101 -7.843792 4 C s
102 6.688153 4 C px 184 -5.133297 7 C s
161 5.017599 6 C py 72 4.978020 3 C s
Vector 105 Occ=0.000000D+00 E= 2.500362D-01
MO Center= 4.9D-03, 3.1D-01, 7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.753325 1 C s 43 -15.225951 2 C s
130 -12.067240 5 C s 73 10.456890 3 C px
131 8.181463 5 C px 15 7.509296 1 C px
103 -7.130227 4 C py 44 6.645893 2 C px
189 6.235573 7 C px 160 -5.915763 6 C px
Vector 106 Occ=0.000000D+00 E= 2.558759D-01
MO Center= 3.5D-01, -3.1D-02, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.135501 1 C s 44 8.648583 2 C px
43 -8.557907 2 C s 130 -8.202811 5 C s
248 6.709113 9 N py 275 4.794517 10 O s
304 -4.367673 11 O s 46 4.266964 2 C pz
15 4.060755 1 C px 131 4.000033 5 C px
Vector 107 Occ=0.000000D+00 E= 2.593558D-01
MO Center= -4.7D-01, -3.2D-03, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.718378 1 C s 44 26.566906 2 C px
43 -25.896166 2 C s 130 -24.580101 5 C s
15 10.888546 1 C px 102 9.985773 4 C px
333 9.155893 12 N s 131 7.279540 5 C px
101 -7.242930 4 C s 248 -6.231507 9 N py
Vector 108 Occ=0.000000D+00 E= 2.716154D-01
MO Center= 2.3D-01, 6.0D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.847177 1 C s 336 8.231550 12 N pz
391 6.670608 14 O s 44 5.990321 2 C px
75 -5.612497 3 C pz 450 -5.504214 19 H s
161 -5.397114 6 C py 362 -5.024919 13 O s
130 -4.392393 5 C s 103 -4.250522 4 C py
Vector 109 Occ=0.000000D+00 E= 2.740147D-01
MO Center= 6.4D-01, -6.5D-01, 4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.231036 4 C py 248 12.172859 9 N py
161 11.825934 6 C py 132 -10.004838 5 C py
14 7.867084 1 C s 304 -6.940624 11 O s
275 6.599783 10 O s 43 -5.536356 2 C s
334 -5.240857 12 N px 74 -5.123927 3 C py
Vector 110 Occ=0.000000D+00 E= 2.772648D-01
MO Center= 1.2D+00, -1.6D-02, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -7.946479 3 C py 103 7.974658 4 C py
45 7.240875 2 C py 14 -6.313662 1 C s
161 6.049619 6 C py 190 -5.976864 7 C py
248 -4.657932 9 N py 44 -4.576662 2 C px
450 4.071867 19 H s 440 -4.000805 18 H s
Vector 111 Occ=0.000000D+00 E= 2.852407D-01
MO Center= -1.1D+00, 4.9D-01, 5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.891384 1 C s 333 -15.815584 12 N s
44 13.085049 2 C px 130 -10.297833 5 C s
45 8.208601 2 C py 43 -7.969233 2 C s
72 7.647015 3 C s 246 5.763386 9 N s
335 5.755999 12 N py 102 5.149949 4 C px
Vector 112 Occ=0.000000D+00 E= 2.870915D-01
MO Center= -6.5D-02, 5.9D-03, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.260766 4 C py 161 5.648485 6 C py
440 -5.297817 18 H s 14 5.091047 1 C s
102 4.564817 4 C px 155 -3.962083 6 C s
336 3.734877 12 N pz 439 -3.494951 18 H s
450 3.407310 19 H s 68 3.166864 3 C s
Vector 113 Occ=0.000000D+00 E= 2.926113D-01
MO Center= 8.3D-01, -1.6D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.929748 1 C s 190 5.232873 7 C py
249 -4.728996 9 N pz 133 3.751479 5 C pz
333 3.689728 12 N s 45 -3.149848 2 C py
130 -2.794790 5 C s 189 2.692314 7 C px
102 2.528163 4 C px 44 2.503709 2 C px
Vector 114 Occ=0.000000D+00 E= 2.932694D-01
MO Center= -4.1D-01, 9.4D-02, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.869709 1 C s 44 -4.978935 2 C px
133 -4.703340 5 C pz 39 -4.277056 2 C s
249 3.921046 9 N pz 10 3.522496 1 C s
429 -3.183901 17 H s 104 2.832950 4 C pz
430 -2.773169 17 H s 45 -2.565875 2 C py
Vector 115 Occ=0.000000D+00 E= 3.032632D-01
MO Center= -7.4D-01, 8.6D-02, 1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 21.572942 2 C px 14 16.999717 1 C s
130 -12.320966 5 C s 43 -10.436442 2 C s
131 7.951619 5 C px 15 5.007060 1 C px
72 4.688212 3 C s 246 4.458229 9 N s
335 4.142374 12 N py 97 4.018267 4 C s
Vector 116 Occ=0.000000D+00 E= 3.115431D-01
MO Center= 1.2D+00, -5.2D-01, 8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.323994 1 C s 44 12.288379 2 C px
160 11.261894 6 C px 43 -10.168309 2 C s
130 -9.282787 5 C s 217 6.000168 8 O s
247 5.769282 9 N px 126 4.912520 5 C s
131 -4.854583 5 C px 189 -4.205595 7 C px
Vector 117 Occ=0.000000D+00 E= 3.163362D-01
MO Center= -3.7D-01, 9.2D-03, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.157056 1 C s 44 9.043607 2 C px
130 -8.853159 5 C s 43 -8.605324 2 C s
74 7.576235 3 C py 333 -7.246218 12 N s
160 5.928380 6 C px 72 5.619530 3 C s
16 5.407927 1 C py 133 4.788464 5 C pz
Vector 118 Occ=0.000000D+00 E= 3.218182D-01
MO Center= -8.4D-01, 1.2D+00, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.094684 2 C px 74 13.849723 3 C py
73 -12.554453 3 C px 102 9.080426 4 C px
333 -6.800642 12 N s 334 5.550074 12 N px
72 5.486126 3 C s 130 -5.261512 5 C s
14 5.049959 1 C s 103 -5.048936 4 C py
Vector 119 Occ=0.000000D+00 E= 3.290830D-01
MO Center= -1.7D-01, -4.0D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.361171 1 C s 44 19.049371 2 C px
102 15.218160 4 C px 130 -11.597654 5 C s
43 -11.310052 2 C s 190 -9.239446 7 C py
45 8.189693 2 C py 131 -8.191589 5 C px
72 7.167876 3 C s 73 -7.161028 3 C px
Vector 120 Occ=0.000000D+00 E= 3.394761D-01
MO Center= -1.3D+00, -1.9D-01, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.998176 12 N s 73 9.052696 3 C px
102 -8.864695 4 C px 217 -7.980286 8 O s
74 -7.290284 3 C py 248 5.252565 9 N py
362 -4.982022 13 O s 131 4.518089 5 C px
103 4.277937 4 C py 132 -4.069583 5 C py
Vector 121 Occ=0.000000D+00 E= 3.412559D-01
MO Center= -4.2D-01, -1.5D-01, -4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.584259 4 C px 73 -10.602348 3 C px
131 -8.445117 5 C px 248 -7.849167 9 N py
275 -6.940811 10 O s 189 -6.503509 7 C px
74 6.451206 3 C py 132 6.202643 5 C py
103 -5.720122 4 C py 160 4.743605 6 C px
Vector 122 Occ=0.000000D+00 E= 3.466139D-01
MO Center= -1.3D+00, 6.3D-01, -9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.086472 2 C px 14 13.319524 1 C s
74 11.487980 3 C py 45 -8.669257 2 C py
334 -8.704928 12 N px 130 -7.623183 5 C s
17 6.965035 1 C pz 43 -6.933156 2 C s
362 6.832971 13 O s 190 6.651026 7 C py
Vector 123 Occ=0.000000D+00 E= 3.515010D-01
MO Center= -4.7D-01, -1.1D-01, 4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.926384 2 C px 160 9.844354 6 C px
333 -8.457776 12 N s 189 -7.621852 7 C px
190 -7.638871 7 C py 45 7.476512 2 C py
391 7.348017 14 O s 248 6.648720 9 N py
73 -6.252106 3 C px 420 -5.477259 16 H s
Vector 124 Occ=0.000000D+00 E= 3.535163D-01
MO Center= 1.0D-01, 4.4D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.863682 1 C s 44 16.321136 2 C px
102 14.510722 4 C px 43 -13.504161 2 C s
130 -12.110326 5 C s 74 10.859333 3 C py
103 -6.952905 4 C py 246 -6.403508 9 N s
304 6.350645 11 O s 248 -6.295207 9 N py
Vector 125 Occ=0.000000D+00 E= 3.679775D-01
MO Center= -8.9D-01, -2.9D-02, -9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.415619 1 C s 44 13.916605 2 C px
190 -11.546103 7 C py 391 -9.758861 14 O s
45 9.346047 2 C py 43 -8.691467 2 C s
102 8.422720 4 C px 333 8.132674 12 N s
217 -7.879292 8 O s 130 -7.316506 5 C s
Vector 126 Occ=0.000000D+00 E= 3.829215D-01
MO Center= 9.3D-01, 4.3D-02, 7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.575019 1 C s 44 22.475458 2 C px
130 -14.428606 5 C s 246 -13.263672 9 N s
43 -12.151136 2 C s 333 -11.344058 12 N s
131 10.922593 5 C px 247 -9.053376 9 N px
72 8.803413 3 C s 362 7.421318 13 O s
Vector 127 Occ=0.000000D+00 E= 3.905830D-01
MO Center= 1.1D+00, 1.5D-01, 4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 25.951514 9 N s 14 -21.398676 1 C s
131 -14.677918 5 C px 44 -13.914510 2 C px
333 -13.581061 12 N s 275 -11.450539 10 O s
130 10.436848 5 C s 304 -10.069614 11 O s
247 7.596985 9 N px 43 7.240622 2 C s
Vector 128 Occ=0.000000D+00 E= 3.991832D-01
MO Center= -4.5D-01, 5.9D-01, 9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 21.141059 12 N s 74 -12.908958 3 C py
362 -11.949374 13 O s 14 -7.622926 1 C s
335 7.548996 12 N py 131 -7.410162 5 C px
190 -6.976544 7 C py 44 -6.444562 2 C px
45 6.198200 2 C py 130 5.482443 5 C s
Vector 129 Occ=0.000000D+00 E= 4.026565D-01
MO Center= -5.4D-01, -2.9D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.244533 2 C px 73 -9.973608 3 C px
102 7.190202 4 C px 333 -6.352414 12 N s
189 -5.957746 7 C px 160 5.378312 6 C px
39 -5.245646 2 C s 188 4.788568 7 C s
190 4.660602 7 C py 391 4.575538 14 O s
Vector 130 Occ=0.000000D+00 E= 4.143459D-01
MO Center= -9.5D-01, -1.9D-01, 8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 13.463777 14 O s 333 -10.386129 12 N s
334 8.461323 12 N px 336 7.936596 12 N pz
362 -7.554916 13 O s 217 -5.911116 8 O s
248 -5.544726 9 N py 102 5.456057 4 C px
155 5.375645 6 C s 74 5.095911 3 C py
Vector 131 Occ=0.000000D+00 E= 4.195592D-01
MO Center= 2.4D-01, -3.1D-02, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 23.347087 12 N s 14 21.802568 1 C s
44 16.267861 2 C px 74 -15.227237 3 C py
130 -11.578775 5 C s 43 -9.832863 2 C s
131 9.859969 5 C px 73 8.614623 3 C px
304 8.255452 11 O s 391 -7.897738 14 O s
Vector 132 Occ=0.000000D+00 E= 4.345067D-01
MO Center= 7.7D-01, -1.5D-01, 1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.545113 1 C s 131 19.395209 5 C px
246 -18.686861 9 N s 44 18.240862 2 C px
130 -15.756367 5 C s 43 -14.244316 2 C s
275 10.900067 10 O s 97 9.536913 4 C s
247 -8.508450 9 N px 184 -7.285098 7 C s
Vector 133 Occ=0.000000D+00 E= 4.417295D-01
MO Center= -4.6D-01, -4.0D-01, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.524985 1 C s 391 -10.004017 14 O s
246 -9.048362 9 N s 43 -8.921243 2 C s
130 -8.142460 5 C s 44 7.492343 2 C px
334 -7.426573 12 N px 131 6.959426 5 C px
362 6.599410 13 O s 304 6.319068 11 O s
Vector 134 Occ=0.000000D+00 E= 4.455959D-01
MO Center= -3.1D-01, -2.4D-01, 2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.901271 1 C s 43 -8.773646 2 C s
44 8.401910 2 C px 130 -7.962358 5 C s
304 -7.895876 11 O s 246 6.814684 9 N s
190 5.581322 7 C py 74 5.404126 3 C py
15 4.163015 1 C px 248 4.043169 9 N py
Vector 135 Occ=0.000000D+00 E= 4.545315D-01
MO Center= -3.1D-01, -5.0D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 42.679122 1 C s 43 -23.798729 2 C s
44 23.473985 2 C px 130 -20.374852 5 C s
246 19.038867 9 N s 304 -11.269162 11 O s
15 8.832429 1 C px 10 7.828052 1 C s
102 7.174912 4 C px 101 -5.996083 4 C s
Vector 136 Occ=0.000000D+00 E= 4.592113D-01
MO Center= -4.9D-01, 3.8D-01, 5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.280876 1 C s 362 -12.029534 13 O s
73 10.283565 3 C px 43 -10.197229 2 C s
130 -8.084392 5 C s 333 8.090478 12 N s
336 7.330508 12 N pz 391 7.182425 14 O s
44 6.527154 2 C px 97 -6.432598 4 C s
Vector 137 Occ=0.000000D+00 E= 4.611680D-01
MO Center= -2.7D-01, -8.0D-01, 3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.862892 1 C s 43 -27.630866 2 C s
44 26.642165 2 C px 130 -23.852585 5 C s
74 16.444438 3 C py 333 -13.639756 12 N s
102 12.619201 4 C px 15 10.707790 1 C px
362 8.737791 13 O s 72 8.199027 3 C s
Vector 138 Occ=0.000000D+00 E= 4.705400D-01
MO Center= 7.4D-01, -1.4D+00, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.146697 1 C s 44 8.300935 2 C px
304 8.264605 11 O s 248 -8.072638 9 N py
43 -7.985181 2 C s 102 7.067056 4 C px
130 -7.018900 5 C s 74 6.575148 3 C py
275 -6.577074 10 O s 333 -5.508812 12 N s
Vector 139 Occ=0.000000D+00 E= 4.762814D-01
MO Center= -1.4D+00, 5.9D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.946847 1 C s 391 14.508159 14 O s
44 14.365738 2 C px 43 -11.994206 2 C s
130 -11.604049 5 C s 362 -10.390990 13 O s
275 9.847159 10 O s 336 7.711520 12 N pz
248 7.595476 9 N py 304 -7.617094 11 O s
Vector 140 Occ=0.000000D+00 E= 4.912434D-01
MO Center= 1.3D-01, -1.5D-01, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.996228 1 C s 275 14.707188 10 O s
248 13.848813 9 N py 131 12.683295 5 C px
246 -10.918020 9 N s 44 10.779495 2 C px
73 10.368357 3 C px 130 -10.163299 5 C s
304 -9.429553 11 O s 391 -9.413775 14 O s
Vector 141 Occ=0.000000D+00 E= 4.941747D-01
MO Center= 1.8D-01, -4.1D-01, 2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.390632 1 C s 44 18.617144 2 C px
130 -14.728841 5 C s 43 -13.564337 2 C s
304 9.011863 11 O s 102 7.750252 4 C px
184 -7.782641 7 C s 248 -7.530848 9 N py
131 7.379685 5 C px 15 6.849166 1 C px
Vector 142 Occ=0.000000D+00 E= 5.013732D-01
MO Center= 9.9D-01, -4.4D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 17.431161 9 N py 275 16.128032 10 O s
304 -16.078776 11 O s 14 -14.266528 1 C s
102 -8.671304 4 C px 44 -8.532441 2 C px
103 6.924872 4 C py 130 6.944165 5 C s
161 6.953960 6 C py 132 -6.845332 5 C py
center of mass
--------------
x = 0.07458394 y = 0.06113769 z = 0.00622718
moments of inertia (a.u.)
------------------
2017.925620471266 442.931624251448 -106.858632366555
442.931624251448 3205.486629714936 -134.580023081941
-106.858632366555 -134.580023081941 5051.194580458015
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 -0.865213 -0.358566 -0.358566 -0.148081
1 0 1 0 -1.819697 -0.980085 -0.980085 0.140472
1 0 0 1 -0.085628 -0.141154 -0.141154 0.196681
2 2 0 0 -70.849521 -848.048298 -848.048298 1625.247074
2 1 1 0 3.856548 105.875237 105.875237 -207.893925
2 1 0 1 -1.136831 -28.443260 -28.443260 55.749689
2 0 2 0 -58.322051 -534.705590 -534.705590 1011.089128
2 0 1 1 -0.762795 -35.563213 -35.563213 70.363631
2 0 0 2 -59.787025 -52.937572 -52.937572 46.088120
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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
O 0.60 49 19.0 434
N 0.65 49 17.0 434
H 0.35 45 17.0 434
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.531874 -1.221460 -0.169671 -0.000745 0.000040 -0.000676
2 C -2.707582 -0.950073 -0.088376 0.000705 -0.000224 0.000363
3 C -1.414025 1.357323 0.104805 -0.000374 -0.000715 0.000839
4 C 1.207560 1.581430 0.238607 0.000504 -0.000044 -0.000570
5 C 2.605409 -0.630259 0.075797 -0.000255 -0.000063 0.000491
6 C 1.462732 -2.991408 -0.131574 0.000566 0.000322 0.000061
7 C -1.171369 -3.139093 -0.173352 -0.000470 -0.000012 0.000145
8 O -2.402950 -5.404357 -0.329065 -0.000435 0.000647 0.000349
9 N 5.401556 -0.484028 0.094278 0.000070 0.000107 -0.000489
10 O 6.578000 -2.460743 -0.315821 0.000122 0.000696 -0.000288
11 O 6.368485 1.594571 0.516588 0.000256 -0.000708 0.000273
12 N -2.841454 3.772633 0.108376 0.000106 0.000530 -0.000367
13 O -2.114799 5.433113 1.573025 -0.000623 -0.000344 -0.000353
14 O -4.625942 3.963241 -1.383878 0.000289 0.000523 0.000019
15 H -6.486934 0.304486 0.849429 0.000085 -0.000061 0.000196
16 H -6.091376 -3.044738 0.635804 0.000011 -0.000074 0.000085
17 H -6.209622 -1.159846 -2.133125 0.000144 -0.000047 0.000029
18 H 2.115394 3.412958 0.441150 -0.000101 0.000323 0.000197
19 H 2.642593 -4.675842 -0.257939 -0.000189 -0.000320 -0.000063
20 H -1.166305 -6.762155 -0.381420 0.000333 -0.000575 -0.000241
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 24.21 |
----------------------------------------
| WALL | 0.01 | 24.27 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -755.24709668 -2.4D-04 0.00072 0.00022 0.00835 0.02201 639.1
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.50205 0.00053
2 Stretch 1 15 1.09467 0.00001
3 Stretch 1 16 1.09556 0.00010
4 Stretch 1 17 1.09966 -0.00008
5 Stretch 2 3 1.40354 0.00006
6 Stretch 2 7 1.41588 -0.00026
7 Stretch 3 4 1.39414 0.00051
8 Stretch 3 12 1.48465 0.00072
9 Stretch 4 5 1.38722 0.00017
10 Stretch 4 18 1.08703 0.00026
11 Stretch 5 6 1.39242 0.00019
12 Stretch 5 9 1.48171 0.00045
13 Stretch 6 7 1.39627 0.00047
14 Stretch 6 19 1.09033 0.00016
15 Stretch 7 8 1.36692 -0.00002
16 Stretch 8 20 0.97225 0.00066
17 Stretch 9 10 1.23647 -0.00048
18 Stretch 9 11 1.23355 -0.00048
19 Stretch 12 13 1.23316 -0.00066
20 Stretch 12 14 1.23510 -0.00019
21 Bend 1 2 3 124.78788 0.00003
22 Bend 1 2 7 119.48215 -0.00013
23 Bend 2 1 15 112.00856 -0.00005
24 Bend 2 1 16 109.99636 -0.00003
25 Bend 2 1 17 110.41049 -0.00005
26 Bend 2 3 4 124.26453 0.00001
27 Bend 2 3 12 120.05945 0.00014
28 Bend 2 7 6 121.79514 0.00009
29 Bend 2 7 8 116.46386 -0.00021
30 Bend 3 2 7 115.72404 0.00010
31 Bend 3 4 5 117.10916 -0.00008
32 Bend 3 4 18 121.37392 -0.00009
33 Bend 3 12 13 117.10236 0.00012
34 Bend 3 12 14 117.28953 0.00021
35 Bend 4 3 12 115.65698 -0.00015
36 Bend 4 5 6 122.03230 -0.00014
37 Bend 4 5 9 119.21068 0.00009
38 Bend 5 4 18 121.51365 0.00016
39 Bend 5 6 7 119.01252 0.00000
40 Bend 5 6 19 119.32388 0.00018
41 Bend 5 9 10 117.22281 0.00014
42 Bend 5 9 11 117.51559 0.00024
43 Bend 6 5 9 118.75362 0.00005
44 Bend 6 7 8 121.73651 0.00011
45 Bend 7 6 19 121.66359 -0.00019
46 Bend 7 8 20 109.20149 0.00015
47 Bend 10 9 11 125.26160 -0.00038
48 Bend 13 12 14 125.59588 -0.00033
49 Bend 15 1 16 109.46330 -0.00001
50 Bend 15 1 17 107.03939 0.00011
51 Bend 16 1 17 107.79284 0.00004
52 Torsion 1 2 3 4 178.41669 0.00009
53 Torsion 1 2 3 12 -3.24119 -0.00011
54 Torsion 1 2 7 6 179.28047 -0.00019
55 Torsion 1 2 7 8 0.03856 -0.00009
56 Torsion 2 3 4 5 2.43026 0.00010
57 Torsion 2 3 4 18 -178.21806 -0.00004
58 Torsion 2 3 12 13 139.92363 -0.00005
59 Torsion 2 3 12 14 -41.27644 -0.00010
60 Torsion 2 7 6 5 1.96132 0.00011
61 Torsion 2 7 6 19 -178.01085 0.00012
62 Torsion 2 7 8 20 179.78694 -0.00015
63 Torsion 3 2 1 15 -28.95339 -0.00010
64 Torsion 3 2 1 16 -150.92754 -0.00004
65 Torsion 3 2 1 17 90.23207 -0.00004
66 Torsion 3 2 7 6 -1.56310 -0.00011
67 Torsion 3 2 7 8 179.19499 -0.00001
68 Torsion 3 4 5 6 -1.99978 -0.00010
69 Torsion 3 4 5 9 177.32098 -0.00022
70 Torsion 4 3 2 7 -0.68917 0.00001
71 Torsion 4 3 12 13 -41.59635 -0.00024
72 Torsion 4 3 12 14 137.20358 -0.00029
73 Torsion 4 5 6 7 -0.09477 0.00001
74 Torsion 4 5 6 19 179.87807 -0.00001
75 Torsion 4 5 9 10 -172.71018 0.00029
76 Torsion 4 5 9 11 7.29354 0.00028
77 Torsion 5 4 3 12 -175.97791 0.00030
78 Torsion 5 6 7 8 -178.83665 -0.00000
79 Torsion 6 5 4 18 178.64951 0.00004
80 Torsion 6 5 9 10 6.63300 0.00017
81 Torsion 6 5 9 11 -173.36328 0.00016
82 Torsion 6 7 8 20 0.54455 -0.00005
83 Torsion 7 2 1 15 150.12125 -0.00001
84 Torsion 7 2 1 16 28.14710 0.00005
85 Torsion 7 2 1 17 -90.69329 0.00005
86 Torsion 7 2 3 12 177.65296 -0.00020
87 Torsion 7 6 5 9 -179.41852 0.00014
88 Torsion 8 7 6 19 1.19117 0.00002
89 Torsion 9 5 4 18 -2.02973 -0.00008
90 Torsion 9 5 6 19 0.55432 0.00012
91 Torsion 12 3 4 18 3.37377 0.00016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
N 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
O 0.60 49 19.0 434
N 0.65 49 17.0 434
H 0.35 45 17.0 434
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 : 3.63835E-07
Largest S eigenvalue : 6.04680E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.64D-07 9.91D-07 1.11D-06 2.82D-06 3.66D-06 6.05D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Time after variat. SCF: 632.8
Time prior to 1st pass: 632.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248400
Stack Space remaining (MW): 62.26 62256204
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -755.2470254837 -1.64D+03 1.05D-04 7.39D-04 643.7
d= 0,ls=0.0,diis 2 -755.2471270095 -1.02D-04 2.16D-05 2.55D-05 654.5
d= 0,ls=0.0,diis 3 -755.2471153385 1.17D-05 1.95D-05 1.42D-04 665.4
d= 0,ls=0.0,diis 4 -755.2471260279 -1.07D-05 8.60D-06 3.50D-05 676.2
d= 0,ls=0.0,diis 5 -755.2471291336 -3.11D-06 2.72D-06 3.74D-06 687.0
d= 0,ls=0.0,diis 6 -755.2471295092 -3.76D-07 5.08D-07 8.98D-08 697.9
Total DFT energy = -755.247129509216
One electron energy = -2785.610286585372
Coulomb energy = 1242.108768679863
Exchange-Corr. energy = -95.991479571262
Nuclear repulsion energy = 884.245867967554
Numeric. integr. density = 101.999954076540
Total iterative time = 65.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.911069D+00
MO Center= -2.9D+00, -6.5D-01, -8.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565829 1 C s 2 0.450761 1 C s
Vector 15 Occ=2.000000D+00 E=-1.152628D+00
MO Center= -1.6D+00, 2.2D+00, 5.6D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.395640 12 N s 354 0.263937 13 O s
383 0.263912 14 O s 329 0.150570 12 N s
Vector 16 Occ=2.000000D+00 E=-1.149582D+00
MO Center= 3.1D+00, -2.4D-01, 5.6D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.396516 9 N s 296 0.264255 11 O s
267 0.261560 10 O s
Vector 17 Occ=2.000000D+00 E=-1.022712D+00
MO Center= -1.0D+00, -2.7D+00, -1.6D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.502954 8 O s 213 0.338989 8 O s
205 -0.169786 8 O s
Vector 18 Occ=2.000000D+00 E=-9.911259D-01
MO Center= -1.7D+00, 2.3D+00, 5.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.357041 13 O s 383 -0.357854 14 O s
387 -0.232722 14 O s 358 0.230599 13 O s
328 0.150227 12 N pz
Vector 19 Occ=2.000000D+00 E=-9.879584D-01
MO Center= 3.2D+00, -2.5D-01, 5.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.355510 10 O s 296 -0.353525 11 O s
271 0.249772 10 O s 300 -0.247570 11 O s
240 -0.208313 9 N py
Vector 20 Occ=2.000000D+00 E=-8.487828D-01
MO Center= 3.2D-02, -1.4D-01, 1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.244541 3 C s 122 0.232100 5 C s
93 0.203486 4 C s 35 0.185387 2 C s
151 0.165957 6 C s
Vector 21 Occ=2.000000D+00 E=-7.829046D-01
MO Center= 2.4D-01, -5.5D-02, 1.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.272733 5 C s 64 -0.212570 3 C s
35 -0.198846 2 C s 151 0.156378 6 C s
Vector 22 Occ=2.000000D+00 E=-7.480835D-01
MO Center= -6.7D-01, -2.5D-01, -1.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.251129 7 C s 93 -0.187658 4 C s
35 0.186208 2 C s 64 -0.174829 3 C s
Vector 23 Occ=2.000000D+00 E=-7.012691D-01
MO Center= -2.0D-01, -6.9D-01, -3.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.262592 1 C s 151 -0.205869 6 C s
14 0.181566 1 C s 238 0.169965 9 N s
Vector 24 Occ=2.000000D+00 E=-6.696068D-01
MO Center= 5.9D-02, 5.9D-01, 3.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.293665 4 C s 325 -0.215757 12 N s
151 -0.174738 6 C s 383 0.153917 14 O s
Vector 25 Occ=2.000000D+00 E=-6.308813D-01
MO Center= -8.0D-01, -1.0D+00, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.285011 1 C s 151 0.184900 6 C s
238 -0.169555 9 N s 180 -0.168042 7 C s
Vector 26 Occ=2.000000D+00 E=-6.014061D-01
MO Center= -9.5D-01, -8.2D-01, -3.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.203750 8 O py 35 -0.167848 2 C s
180 0.164663 7 C s
Vector 27 Occ=2.000000D+00 E=-5.517142D-01
MO Center= 3.9D-01, 3.0D-01, -2.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -0.210012 9 N s 122 0.197180 5 C s
325 0.189213 12 N s 387 -0.174970 14 O s
383 -0.167599 14 O s 267 0.160612 10 O s
271 0.158291 10 O s 296 0.158107 11 O s
300 0.154765 11 O s
Vector 28 Occ=2.000000D+00 E=-5.332058D-01
MO Center= 2.4D-01, 4.6D-01, 3.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.240209 1 C s 325 -0.178751 12 N s
358 0.172718 13 O s 354 0.170743 13 O s
44 0.169275 2 C px 300 0.169241 11 O s
296 0.166969 11 O s 383 0.165939 14 O s
387 0.166463 14 O s 238 -0.151165 9 N s
Vector 29 Occ=2.000000D+00 E=-5.165642D-01
MO Center= 4.9D-01, -2.5D-01, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.287210 1 C s 44 0.205954 2 C px
Vector 30 Occ=2.000000D+00 E=-5.093463D-01
MO Center= -1.5D-01, 5.7D-01, 3.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.159257 12 N pz
Vector 31 Occ=2.000000D+00 E=-5.011166D-01
MO Center= 2.8D+00, -2.2D-01, 6.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.329630 9 N pz 237 0.214126 9 N pz
245 0.206522 9 N pz 299 0.167211 11 O pz
270 0.160360 10 O pz
Vector 32 Occ=2.000000D+00 E=-4.895102D-01
MO Center= -8.5D-02, 8.0D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.160305 13 O s 354 0.150496 13 O s
Vector 33 Occ=2.000000D+00 E=-4.833423D-01
MO Center= -1.5D+00, 1.2D+00, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.237168 14 O s 383 0.204096 14 O s
328 0.190670 12 N pz 384 -0.180263 14 O px
14 0.174396 1 C s 358 -0.169319 13 O s
356 -0.157141 13 O py
Vector 34 Occ=2.000000D+00 E=-4.733830D-01
MO Center= 2.1D+00, 1.8D-01, 7.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.216522 9 N py 300 -0.211573 11 O s
271 0.209441 10 O s 267 0.168601 10 O s
296 -0.167126 11 O s 298 -0.155006 11 O py
Vector 35 Occ=2.000000D+00 E=-4.649175D-01
MO Center= 1.0D-01, -3.7D-01, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.138735 2 C s
Vector 36 Occ=2.000000D+00 E=-4.541155D-01
MO Center= -5.3D-01, 3.4D-01, 2.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.140845 4 C px 326 0.136591 12 N px
Vector 37 Occ=2.000000D+00 E=-4.251965D-01
MO Center= -1.3D+00, -1.1D+00, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.185159 7 C pz 212 0.181464 8 O pz
216 0.156528 8 O pz 38 0.154184 2 C pz
Vector 38 Occ=2.000000D+00 E=-3.981377D-01
MO Center= -4.3D-01, -2.4D-01, 5.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.187333 4 C py
Vector 39 Occ=2.000000D+00 E=-3.942643D-01
MO Center= -9.2D-01, -1.4D+00, -7.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.217625 8 O px 214 0.181891 8 O px
206 0.151099 8 O px
Vector 40 Occ=2.000000D+00 E=-3.818961D-01
MO Center= -2.1D+00, -1.2D+00, -2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231769 1 C pz 428 -0.196782 17 H s
212 -0.195375 8 O pz 216 -0.166767 8 O pz
5 0.163536 1 C pz
Vector 41 Occ=2.000000D+00 E=-3.667853D-01
MO Center= -1.6D+00, -9.6D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.172280 7 C px 408 -0.161076 15 H s
Vector 42 Occ=2.000000D+00 E=-3.582850D-01
MO Center= -1.5D+00, -1.1D+00, -6.7D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.211504 8 O px 8 -0.179513 1 C py
214 0.165387 8 O px 418 0.150772 16 H s
Vector 43 Occ=2.000000D+00 E=-3.510941D-01
MO Center= -1.0D-01, -5.3D-01, -2.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.217950 8 O pz 216 0.192405 8 O pz
96 -0.188531 4 C pz 125 -0.173228 5 C pz
67 -0.162285 3 C pz
Vector 44 Occ=2.000000D+00 E=-2.998663D-01
MO Center= -1.7D+00, 2.4D+00, 6.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.243079 1 C s 386 -0.225669 14 O pz
74 0.220987 3 C py 357 0.218951 13 O pz
44 0.209253 2 C px 355 -0.207707 13 O px
390 -0.203036 14 O pz 384 0.194667 14 O px
361 0.192030 13 O pz 333 -0.184982 12 N s
Vector 45 Occ=2.000000D+00 E=-2.989068D-01
MO Center= 3.1D+00, -1.5D-01, 6.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -0.314572 11 O pz 270 0.292126 10 O pz
303 -0.274783 11 O pz 274 0.255895 10 O pz
295 -0.215047 11 O pz 266 0.199892 10 O pz
14 0.157265 1 C s
Vector 46 Occ=2.000000D+00 E=-2.888294D-01
MO Center= -8.3D-02, 3.6D-01, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.184177 13 O px 67 0.173686 3 C pz
125 -0.166291 5 C pz 154 -0.167109 6 C pz
359 0.163018 13 O px
Vector 47 Occ=2.000000D+00 E=-2.872886D-01
MO Center= 9.0D-01, 6.8D-01, -6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.234486 1 C s 268 -0.215658 10 O px
385 -0.209302 14 O py 297 -0.201453 11 O px
272 -0.191979 10 O px 44 0.189519 2 C px
389 -0.189434 14 O py 301 -0.179050 11 O px
264 -0.151736 10 O px
Vector 48 Occ=2.000000D+00 E=-2.789309D-01
MO Center= 4.8D-01, 1.1D+00, 6.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.268542 1 C s 297 -0.197333 11 O px
385 0.186670 14 O py 268 -0.182182 10 O px
356 0.182615 13 O py 301 -0.176505 11 O px
44 0.172909 2 C px 389 0.170820 14 O py
272 -0.162734 10 O px 333 0.162787 12 N s
Vector 49 Occ=2.000000D+00 E=-2.647077D-01
MO Center= 2.8D+00, -5.9D-03, 8.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.257918 11 O px 301 0.244155 11 O px
268 -0.216867 10 O px 272 -0.209248 10 O px
269 -0.203155 10 O py 298 -0.182494 11 O py
293 0.176370 11 O px 273 -0.168317 10 O py
14 -0.166701 1 C s 248 0.158172 9 N py
Vector 50 Occ=2.000000D+00 E=-2.589885D-01
MO Center= -9.8D-01, 1.3D+00, -3.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.241959 14 O py 389 0.228650 14 O py
355 0.166715 13 O px 381 0.166593 14 O py
Vector 51 Occ=2.000000D+00 E=-2.473305D-01
MO Center= -3.3D-01, -8.4D-01, -1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.228946 8 O pz 216 0.215474 8 O pz
96 0.199711 4 C pz 183 -0.180993 7 C pz
100 0.165872 4 C pz 187 -0.157398 7 C pz
208 0.156574 8 O pz 154 -0.155273 6 C pz
Vector 52 Occ=0.000000D+00 E=-1.464407D-01
MO Center= 1.3D+00, -3.5D-02, 2.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.252640 9 N pz 241 0.239897 9 N pz
303 -0.207002 11 O pz 274 -0.196978 10 O pz
299 -0.197952 11 O pz 270 -0.184817 10 O pz
42 0.175899 2 C pz 158 -0.174977 6 C pz
38 0.170635 2 C pz 237 0.157572 9 N pz
Vector 53 Occ=0.000000D+00 E=-1.382803D-01
MO Center= -3.7D-01, 1.5D+00, 5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.251857 1 C s 332 -0.220138 12 N pz
328 -0.202546 12 N pz 330 0.195710 12 N px
326 0.177634 12 N px 245 -0.170327 9 N pz
390 0.169873 14 O pz 44 0.164146 2 C px
100 0.162154 4 C pz 361 0.161234 13 O pz
Vector 54 Occ=0.000000D+00 E=-7.253850D-02
MO Center= -3.4D-01, -9.6D-02, 1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.641329 1 C s 75 0.344262 3 C pz
187 -0.330705 7 C pz 71 0.318308 3 C pz
43 -0.315401 2 C s 162 0.302056 6 C pz
44 0.287595 2 C px 130 -0.278827 5 C s
158 0.259737 6 C pz 67 0.249954 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.931271D-02
MO Center= 5.1D-01, -3.8D-01, -1.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.368740 2 C pz 129 0.342515 5 C pz
42 0.298828 2 C pz 133 0.289406 5 C pz
245 -0.261033 9 N pz 125 0.252819 5 C pz
187 -0.244890 7 C pz 75 -0.242202 3 C pz
241 -0.229446 9 N pz 38 0.217732 2 C pz
Vector 56 Occ=0.000000D+00 E=-4.780716D-02
MO Center= -3.3D-01, -3.6D+00, -1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.021156 1 C s 450 -0.936389 19 H s
460 -0.854613 20 H s 459 -0.671062 20 H s
160 0.667555 6 C px 131 -0.450072 5 C px
217 0.428671 8 O s 333 0.411804 12 N s
44 0.406518 2 C px 74 -0.365225 3 C py
Vector 57 Occ=0.000000D+00 E=-1.752278D-02
MO Center= -2.2D+00, -1.1D+00, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.411322 1 C s 43 -2.240270 2 C s
130 -2.111711 5 C s 246 1.433538 9 N s
430 -1.241801 17 H s 333 1.070221 12 N s
44 1.022589 2 C px 450 0.990141 19 H s
410 -0.893802 15 H s 10 0.777974 1 C s
Vector 58 Occ=0.000000D+00 E=-9.448127D-03
MO Center= 9.7D-01, 1.2D-01, 2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.340714 18 H s 131 1.910709 5 C px
450 1.882815 19 H s 103 -1.621293 4 C py
246 -1.566756 9 N s 160 -1.407599 6 C px
102 -1.335220 4 C px 74 0.883825 3 C py
460 -0.791850 20 H s 161 0.646431 6 C py
Vector 59 Occ=0.000000D+00 E= 9.321355D-03
MO Center= -8.9D-01, 4.8D-02, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.481735 1 C s 246 -3.607512 9 N s
333 -2.798991 12 N s 131 2.582563 5 C px
161 1.933789 6 C py 410 -1.807180 15 H s
72 1.461365 3 C s 450 1.309485 19 H s
190 -1.167142 7 C py 188 1.114689 7 C s
Vector 60 Occ=0.000000D+00 E= 1.639806D-02
MO Center= -2.3D+00, -1.0D+00, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 -3.233043 17 H s 14 3.153086 1 C s
420 2.328028 16 H s 43 -1.274051 2 C s
131 1.222840 5 C px 17 -1.175910 1 C pz
246 -1.143830 9 N s 15 1.072489 1 C px
130 -0.965754 5 C s 73 0.960113 3 C px
Vector 61 Occ=0.000000D+00 E= 1.784411D-02
MO Center= 5.3D-01, -8.3D-01, 1.0D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.222711 1 C s 450 -4.041701 19 H s
103 -3.026183 4 C py 440 2.947570 18 H s
74 2.612359 3 C py 161 -2.246553 6 C py
160 1.707325 6 C px 43 -1.587681 2 C s
44 1.559849 2 C px 130 -1.493145 5 C s
Vector 62 Occ=0.000000D+00 E= 2.618887D-02
MO Center= -2.3D+00, -5.6D-01, 6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 3.289400 16 H s 410 -2.579210 15 H s
16 1.533091 1 C py 440 1.535959 18 H s
333 1.364544 12 N s 131 1.286544 5 C px
450 -1.116733 19 H s 73 1.007033 3 C px
74 -0.933500 3 C py 102 -0.800256 4 C px
Vector 63 Occ=0.000000D+00 E= 3.252527D-02
MO Center= -3.0D-01, -8.8D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.871963 1 C s 44 2.512295 2 C px
43 -2.410879 2 C s 130 -2.245238 5 C s
430 1.771923 17 H s 162 1.401047 6 C pz
410 -1.261262 15 H s 133 -1.204077 5 C pz
102 1.177340 4 C px 104 1.162022 4 C pz
Vector 64 Occ=0.000000D+00 E= 4.241200D-02
MO Center= -1.2D+00, -3.7D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.220836 1 C s 43 -4.066070 2 C s
130 -3.498135 5 C s 74 3.090432 3 C py
44 3.064400 2 C px 131 -2.630136 5 C px
15 2.506731 1 C px 102 2.316052 4 C px
333 -2.238765 12 N s 246 2.165556 9 N s
Vector 65 Occ=0.000000D+00 E= 5.382620D-02
MO Center= -7.1D-01, -3.5D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.342744 1 C s 44 5.427570 2 C px
43 -5.268763 2 C s 130 -4.419471 5 C s
15 3.655901 1 C px 131 2.466948 5 C px
73 2.448404 3 C px 161 2.325939 6 C py
410 2.275289 15 H s 333 2.233184 12 N s
Vector 66 Occ=0.000000D+00 E= 5.820941D-02
MO Center= -4.7D-01, -1.5D+00, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.794537 3 C py 190 4.107797 7 C py
460 2.939297 20 H s 246 -2.629876 9 N s
14 2.546616 1 C s 333 -2.136297 12 N s
131 2.038781 5 C px 44 1.997299 2 C px
217 1.981949 8 O s 440 -1.968203 18 H s
Vector 67 Occ=0.000000D+00 E= 6.092114D-02
MO Center= 1.9D-01, -5.5D-01, 9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.686730 19 H s 74 2.466873 3 C py
131 -2.247026 5 C px 43 -2.160965 2 C s
73 -2.162656 3 C px 333 -1.921795 12 N s
130 -1.817583 5 C s 14 1.611589 1 C s
246 1.532637 9 N s 161 1.420678 6 C py
Vector 68 Occ=0.000000D+00 E= 6.956248D-02
MO Center= -1.3D-02, -5.9D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.563837 1 C s 43 -5.109594 2 C s
130 -4.401509 5 C s 15 2.516681 1 C px
246 2.472853 9 N s 44 2.356519 2 C px
333 -2.181292 12 N s 74 2.094338 3 C py
101 -1.934013 4 C s 450 1.696603 19 H s
Vector 69 Occ=0.000000D+00 E= 7.244204D-02
MO Center= 1.5D-01, -3.6D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.069886 1 C s 44 10.370256 2 C px
43 -10.127358 2 C s 130 -9.210336 5 C s
15 5.147650 1 C px 74 4.603893 3 C py
102 3.925493 4 C px 72 3.652572 3 C s
333 -3.153337 12 N s 246 2.862413 9 N s
Vector 70 Occ=0.000000D+00 E= 7.745776D-02
MO Center= -7.3D-01, -6.9D-01, 8.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.749993 2 C pz 430 -2.723002 17 H s
450 -2.562857 19 H s 72 2.439650 3 C s
17 -2.167762 1 C pz 440 -2.098247 18 H s
44 2.042282 2 C px 191 -1.999723 7 C pz
75 -1.939099 3 C pz 14 1.780967 1 C s
Vector 71 Occ=0.000000D+00 E= 7.760838D-02
MO Center= -9.4D-02, -1.5D+00, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.334138 1 C s 43 -10.054223 2 C s
130 -8.495003 5 C s 44 8.067390 2 C px
190 -5.933190 7 C py 333 4.557823 12 N s
15 4.291013 1 C px 450 4.168546 19 H s
161 4.011930 6 C py 246 3.543691 9 N s
Vector 72 Occ=0.000000D+00 E= 8.682101D-02
MO Center= -7.5D-01, -2.9D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.845237 1 C py 410 -2.324574 15 H s
162 -2.308002 6 C pz 333 2.307432 12 N s
103 -2.155347 4 C py 191 1.927571 7 C pz
391 -1.790242 14 O s 420 1.734545 16 H s
131 1.640917 5 C px 440 1.562737 18 H s
Vector 73 Occ=0.000000D+00 E= 9.354771D-02
MO Center= -1.4D-01, -2.9D-01, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 3.737368 18 H s 103 -3.396185 4 C py
161 -3.379995 6 C py 450 -3.262933 19 H s
333 2.744121 12 N s 410 2.693041 15 H s
15 2.644353 1 C px 73 2.652538 3 C px
75 -2.589300 3 C pz 246 -2.139324 9 N s
Vector 74 Occ=0.000000D+00 E= 9.535460D-02
MO Center= -2.7D-01, -2.2D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.835378 4 C py 246 2.565965 9 N s
14 2.529087 1 C s 333 -2.517201 12 N s
16 2.417315 1 C py 161 2.111997 6 C py
440 -2.107944 18 H s 362 1.944219 13 O s
430 -1.852870 17 H s 450 1.809560 19 H s
Vector 75 Occ=0.000000D+00 E= 1.029811D-01
MO Center= -5.8D-01, -8.0D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.294626 6 C px 450 -3.856677 19 H s
248 2.944189 9 N py 131 -2.901147 5 C px
44 2.875789 2 C px 189 -2.804336 7 C px
246 2.613545 9 N s 304 -2.607429 11 O s
410 2.459568 15 H s 132 -2.318309 5 C py
Vector 76 Occ=0.000000D+00 E= 1.067504D-01
MO Center= -1.7D-01, 4.0D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.316877 1 C s 44 12.830125 2 C px
43 -11.476732 2 C s 130 -10.663877 5 C s
102 7.993684 4 C px 15 5.120436 1 C px
160 5.098820 6 C px 72 3.870609 3 C s
131 -3.617954 5 C px 246 2.950476 9 N s
Vector 77 Occ=0.000000D+00 E= 1.116447D-01
MO Center= -1.3D+00, 2.0D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.690428 1 C s 43 -4.593842 2 C s
130 -4.254737 5 C s 362 -3.777526 13 O s
430 -3.532928 17 H s 133 -3.198378 5 C pz
104 2.876789 4 C pz 333 2.797664 12 N s
336 2.734617 12 N pz 44 2.301452 2 C px
Vector 78 Occ=0.000000D+00 E= 1.149638D-01
MO Center= -1.4D+00, -3.3D-01, -1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.901486 1 C s 103 -3.876351 4 C py
43 -3.592726 2 C s 130 -3.497506 5 C s
440 3.235492 18 H s 391 -3.040449 14 O s
430 -2.959735 17 H s 410 -2.562958 15 H s
420 -2.411968 16 H s 333 2.344523 12 N s
Vector 79 Occ=0.000000D+00 E= 1.202246D-01
MO Center= 5.3D-01, -8.6D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 7.143857 19 H s 160 -5.387748 6 C px
74 5.315314 3 C py 333 -5.302818 12 N s
103 -4.027679 4 C py 362 3.396065 13 O s
14 -3.196301 1 C s 73 -3.088512 3 C px
420 2.751372 16 H s 440 2.726854 18 H s
Vector 80 Occ=0.000000D+00 E= 1.300710D-01
MO Center= 1.2D+00, -3.9D-01, -1.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.063045 1 C s 246 -15.216332 9 N s
43 -13.507381 2 C s 131 12.380938 5 C px
130 -11.760332 5 C s 44 9.907174 2 C px
15 7.938845 1 C px 73 7.612785 3 C px
275 5.186801 10 O s 304 5.000429 11 O s
Vector 81 Occ=0.000000D+00 E= 1.320831D-01
MO Center= -1.2D+00, 1.5D-01, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 6.891724 18 H s 103 -6.175195 4 C py
420 5.417354 16 H s 16 5.157000 1 C py
45 -4.605179 2 C py 102 -4.428308 4 C px
410 -4.363136 15 H s 450 -4.223137 19 H s
161 -3.726563 6 C py 74 2.923359 3 C py
Vector 82 Occ=0.000000D+00 E= 1.327336D-01
MO Center= -9.2D-01, -1.5D-01, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 5.195804 12 N s 103 4.730015 4 C py
440 -4.668104 18 H s 420 4.098274 16 H s
14 3.506829 1 C s 304 -3.200270 11 O s
248 2.969204 9 N py 189 2.945313 7 C px
362 -2.949236 13 O s 410 -2.301050 15 H s
Vector 83 Occ=0.000000D+00 E= 1.374391D-01
MO Center= -2.3D+00, -4.2D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.304686 2 C px 430 7.069026 17 H s
410 -6.503684 15 H s 17 6.398514 1 C pz
14 5.801759 1 C s 73 -4.753533 3 C px
102 4.773898 4 C px 131 -4.463950 5 C px
160 4.163585 6 C px 420 -4.116014 16 H s
Vector 84 Occ=0.000000D+00 E= 1.417832D-01
MO Center= -8.0D-01, -5.8D-01, -7.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.522127 16 H s 16 4.411858 1 C py
191 -4.272210 7 C pz 162 3.206003 6 C pz
46 3.055736 2 C pz 131 2.958975 5 C px
73 2.901955 3 C px 430 -2.380035 17 H s
17 -2.338206 1 C pz 189 2.272434 7 C px
Vector 85 Occ=0.000000D+00 E= 1.442024D-01
MO Center= 1.2D-01, -2.1D-01, 2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.992174 1 C s 44 9.854867 2 C px
43 -8.209888 2 C s 130 -8.210786 5 C s
161 -6.538183 6 C py 74 6.449239 3 C py
190 6.250728 7 C py 102 6.127228 4 C px
103 -5.987210 4 C py 246 5.766261 9 N s
Vector 86 Occ=0.000000D+00 E= 1.511933D-01
MO Center= -3.1D-01, 7.5D-01, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.228930 14 O s 44 4.148672 2 C px
336 3.966072 12 N pz 334 3.863125 12 N px
333 -3.806042 12 N s 133 3.713825 5 C pz
131 -3.411214 5 C px 362 -3.252520 13 O s
162 -3.184772 6 C pz 73 -3.142428 3 C px
Vector 87 Occ=0.000000D+00 E= 1.557737D-01
MO Center= -2.9D-01, -3.5D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.899126 1 C s 44 11.574559 2 C px
43 -10.591754 2 C s 130 -9.523796 5 C s
74 7.909910 3 C py 333 -7.616271 12 N s
246 -6.439628 9 N s 72 5.724684 3 C s
131 5.742654 5 C px 15 5.616973 1 C px
Vector 88 Occ=0.000000D+00 E= 1.581419D-01
MO Center= -6.5D-01, 1.3D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.757203 7 C px 410 4.618913 15 H s
14 4.306337 1 C s 15 3.503018 1 C px
16 -3.257891 1 C py 190 3.059236 7 C py
450 -3.036908 19 H s 43 -3.012809 2 C s
333 -3.022628 12 N s 362 3.011338 13 O s
Vector 89 Occ=0.000000D+00 E= 1.642245D-01
MO Center= -3.9D-01, -1.0D+00, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -7.688712 7 C py 46 7.175501 2 C pz
161 6.489985 6 C py 45 6.105549 2 C py
75 -6.034000 3 C pz 14 5.212226 1 C s
333 -4.992176 12 N s 248 4.455069 9 N py
275 4.463451 10 O s 132 -4.239759 5 C py
Vector 90 Occ=0.000000D+00 E= 1.680748D-01
MO Center= -5.3D-01, 6.2D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 15.059790 12 N s 246 10.112021 9 N s
74 -8.304274 3 C py 73 7.365812 3 C px
46 6.490518 2 C pz 75 -6.426963 3 C pz
72 -5.337063 3 C s 362 -4.901734 13 O s
188 -4.766962 7 C s 304 -4.343915 11 O s
Vector 91 Occ=0.000000D+00 E= 1.726590D-01
MO Center= 2.1D-01, -1.8D-01, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.623529 1 C s 246 12.617761 9 N s
43 -9.353261 2 C s 46 -8.029361 2 C pz
131 -7.730610 5 C px 75 7.401042 3 C pz
130 -7.279829 5 C s 44 6.960742 2 C px
102 5.097254 4 C px 190 -3.806016 7 C py
Vector 92 Occ=0.000000D+00 E= 1.749664D-01
MO Center= -5.6D-01, -6.5D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 52.273435 1 C s 43 -28.293199 2 C s
44 25.128325 2 C px 130 -23.953544 5 C s
15 12.986843 1 C px 102 12.835980 4 C px
74 11.605949 3 C py 333 -9.756212 12 N s
246 9.154612 9 N s 72 7.795313 3 C s
Vector 93 Occ=0.000000D+00 E= 1.826190D-01
MO Center= -2.4D-01, -4.3D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.445212 1 C s 43 -13.701012 2 C s
44 13.229693 2 C px 130 -12.489246 5 C s
333 12.495788 12 N s 74 -9.221847 3 C py
73 8.828077 3 C px 190 -7.681090 7 C py
75 6.872614 3 C pz 46 -6.732846 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.844681D-01
MO Center= -1.2D-01, 6.4D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.240316 12 N s 74 -7.179497 3 C py
391 -5.201158 14 O s 248 -4.391388 9 N py
304 4.299087 11 O s 246 -3.917160 9 N s
131 3.428186 5 C px 190 -3.396621 7 C py
14 -3.248251 1 C s 103 2.882480 4 C py
Vector 95 Occ=0.000000D+00 E= 1.898080D-01
MO Center= 6.2D-01, 3.6D-02, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.694252 9 N s 131 -7.245494 5 C px
44 -6.229941 2 C px 75 4.493575 3 C pz
304 -4.262401 11 O s 45 -4.192002 2 C py
336 -3.438146 12 N pz 74 3.415398 3 C py
14 -3.311143 1 C s 362 3.236218 13 O s
Vector 96 Occ=0.000000D+00 E= 1.978800D-01
MO Center= -6.1D-01, 5.7D-01, 2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.637824 5 C px 246 -7.450959 9 N s
304 4.000017 11 O s 191 3.272130 7 C pz
16 -3.227284 1 C py 333 2.840303 12 N s
420 -2.847789 16 H s 162 -2.755331 6 C pz
133 2.663478 5 C pz 74 -2.594275 3 C py
Vector 97 Occ=0.000000D+00 E= 2.007023D-01
MO Center= -2.5D-01, -7.8D-02, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.895575 1 C s 43 -15.979822 2 C s
44 14.584556 2 C px 130 -14.047391 5 C s
15 8.336944 1 C px 333 7.777676 12 N s
102 7.463914 4 C px 73 6.038860 3 C px
362 -4.659482 13 O s 45 3.940184 2 C py
Vector 98 Occ=0.000000D+00 E= 2.120062D-01
MO Center= 2.8D-01, -8.8D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.470503 1 C s 44 21.260687 2 C px
43 -17.039282 2 C s 130 -17.102508 5 C s
246 -15.548879 9 N s 74 14.887251 3 C py
131 13.238483 5 C px 190 11.587118 7 C py
15 8.781490 1 C px 45 -7.685455 2 C py
Vector 99 Occ=0.000000D+00 E= 2.163190D-01
MO Center= 1.6D-01, -8.7D-01, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.509213 1 C s 131 14.240367 5 C px
333 14.183924 12 N s 73 13.995285 3 C px
74 -13.990146 3 C py 44 11.449152 2 C px
246 -11.137198 9 N s 130 -9.051153 5 C s
450 -8.424253 19 H s 43 -7.535120 2 C s
Vector 100 Occ=0.000000D+00 E= 2.263686D-01
MO Center= -6.3D-01, 1.9D-02, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.497118 1 C s 43 -19.510724 2 C s
130 -16.874854 5 C s 44 14.317418 2 C px
15 9.926253 1 C px 45 7.805981 2 C py
190 -6.835380 7 C py 161 6.591627 6 C py
131 6.017735 5 C px 101 -5.373802 4 C s
Vector 101 Occ=0.000000D+00 E= 2.291700D-01
MO Center= 3.3D-01, -3.7D-01, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.059838 1 C s 44 14.713050 2 C px
130 -11.241708 5 C s 43 -10.744404 2 C s
246 6.828879 9 N s 102 6.392749 4 C px
15 5.440820 1 C px 160 5.322532 6 C px
161 -4.728009 6 C py 72 3.709159 3 C s
Vector 102 Occ=0.000000D+00 E= 2.327858D-01
MO Center= 5.3D-01, 4.2D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 6.620963 4 C py 73 6.164077 3 C px
102 -5.979889 4 C px 334 -5.330037 12 N px
131 4.606238 5 C px 362 3.936051 13 O s
248 3.890080 9 N py 275 3.543711 10 O s
161 3.180132 6 C py 132 -3.129658 5 C py
Vector 103 Occ=0.000000D+00 E= 2.423566D-01
MO Center= 1.1D-01, 2.5D-02, -4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -5.500062 9 N s 189 5.277182 7 C px
102 4.791736 4 C px 160 -3.962566 6 C px
440 -3.782088 18 H s 131 3.613333 5 C px
333 -3.574723 12 N s 304 3.487772 11 O s
46 3.406965 2 C pz 248 -3.295499 9 N py
Vector 104 Occ=0.000000D+00 E= 2.451930D-01
MO Center= 4.5D-01, -2.6D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 40.812559 1 C s 44 24.114058 2 C px
43 -23.760576 2 C s 130 -20.791386 5 C s
15 8.760789 1 C px 101 -7.892483 4 C s
102 6.429427 4 C px 184 -5.264458 7 C s
103 -5.054542 4 C py 161 5.013623 6 C py
Vector 105 Occ=0.000000D+00 E= 2.498270D-01
MO Center= 2.1D-02, 3.3D-01, 5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.171915 1 C s 43 -14.963131 2 C s
130 -11.788831 5 C s 73 10.474945 3 C px
131 8.141520 5 C px 15 7.394422 1 C px
103 -6.988123 4 C py 44 6.312394 2 C px
189 6.155579 7 C px 160 -5.855609 6 C px
Vector 106 Occ=0.000000D+00 E= 2.559397D-01
MO Center= 3.4D-01, -2.6D-02, -1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.595946 1 C s 44 8.645416 2 C px
43 -8.319905 2 C s 130 -8.008509 5 C s
248 6.786034 9 N py 275 4.834212 10 O s
304 -4.407864 11 O s 46 4.267074 2 C pz
103 4.064915 4 C py 132 -4.052231 5 C py
Vector 107 Occ=0.000000D+00 E= 2.591614D-01
MO Center= -4.9D-01, -1.5D-02, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.778217 1 C s 44 26.316705 2 C px
43 -26.038765 2 C s 130 -24.581826 5 C s
15 10.922494 1 C px 102 9.797879 4 C px
333 9.274406 12 N s 131 7.417890 5 C px
101 -7.250000 4 C s 248 -6.313019 9 N py
Vector 108 Occ=0.000000D+00 E= 2.717089D-01
MO Center= 2.3D-01, 5.9D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.800159 1 C s 336 8.218150 12 N pz
391 6.671001 14 O s 44 5.899111 2 C px
161 -5.641862 6 C py 75 -5.585745 3 C pz
450 -5.592149 19 H s 362 -5.032587 13 O s
103 -4.542588 4 C py 130 -4.355326 5 C s
Vector 109 Occ=0.000000D+00 E= 2.740375D-01
MO Center= 6.7D-01, -6.4D-01, 4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 12.341444 9 N py 103 11.878953 4 C py
161 11.493775 6 C py 132 -9.895076 5 C py
14 8.221008 1 C s 304 -7.059824 11 O s
275 6.712964 10 O s 43 -5.707863 2 C s
334 -5.330146 12 N px 44 5.162466 2 C px
Vector 110 Occ=0.000000D+00 E= 2.772603D-01
MO Center= 1.2D+00, -2.3D-02, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.326640 4 C py 74 -8.156770 3 C py
45 7.437711 2 C py 161 6.373285 6 C py
14 -6.103891 1 C s 190 -6.108506 7 C py
44 -4.402034 2 C px 248 -4.315560 9 N py
450 4.166414 19 H s 440 -4.115200 18 H s
Vector 111 Occ=0.000000D+00 E= 2.850590D-01
MO Center= -1.1D+00, 5.2D-01, 5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.209604 1 C s 333 -15.930394 12 N s
44 13.333054 2 C px 130 -10.505281 5 C s
45 8.342550 2 C py 43 -8.211592 2 C s
72 7.705250 3 C s 246 5.809728 9 N s
335 5.779863 12 N py 102 5.119002 4 C px
Vector 112 Occ=0.000000D+00 E= 2.871210D-01
MO Center= -5.9D-02, -2.0D-02, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.210660 4 C py 161 5.645941 6 C py
14 5.325795 1 C s 440 -5.253787 18 H s
102 4.614456 4 C px 155 -3.994992 6 C s
336 3.694901 12 N pz 439 -3.485639 18 H s
450 3.376717 19 H s 68 3.079813 3 C s
Vector 113 Occ=0.000000D+00 E= 2.926380D-01
MO Center= 5.2D-01, -1.7D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.779071 1 C s 190 5.512800 7 C py
249 -4.174741 9 N pz 45 -3.435654 2 C py
333 3.389075 12 N s 133 3.105811 5 C pz
189 2.973417 7 C px 130 -2.695058 5 C s
126 2.596340 5 C s 102 2.572124 4 C px
Vector 114 Occ=0.000000D+00 E= 2.935884D-01
MO Center= -1.4D-01, 8.5D-02, 2.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.926750 1 C s 133 -5.188870 5 C pz
44 -5.151326 2 C px 249 4.531853 9 N pz
39 -4.218212 2 C s 10 3.407352 1 C s
429 -3.070653 17 H s 104 2.803342 4 C pz
430 -2.710195 17 H s 419 -2.346407 16 H s
Vector 115 Occ=0.000000D+00 E= 3.033871D-01
MO Center= -7.5D-01, 7.2D-02, 1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 21.514415 2 C px 14 16.705736 1 C s
130 -12.248799 5 C s 43 -10.400781 2 C s
131 7.853628 5 C px 15 4.969103 1 C px
72 4.606432 3 C s 246 4.349863 9 N s
335 4.107738 12 N py 97 4.032828 4 C s
Vector 116 Occ=0.000000D+00 E= 3.114951D-01
MO Center= 1.2D+00, -5.3D-01, 8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.953846 1 C s 44 12.583283 2 C px
160 11.391646 6 C px 43 -10.473139 2 C s
130 -9.565096 5 C s 217 5.994492 8 O s
247 5.731136 9 N px 126 4.893545 5 C s
131 -4.824860 5 C px 189 -4.297382 7 C px
Vector 117 Occ=0.000000D+00 E= 3.161380D-01
MO Center= -3.5D-01, 3.8D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.313697 1 C s 44 9.536555 2 C px
130 -9.060462 5 C s 43 -8.812875 2 C s
74 7.842921 3 C py 333 -7.469186 12 N s
72 5.756116 3 C s 160 5.771043 6 C px
16 5.395083 1 C py 133 4.727399 5 C pz
Vector 118 Occ=0.000000D+00 E= 3.219176D-01
MO Center= -8.3D-01, 1.2D+00, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 13.607826 3 C py 44 13.265433 2 C px
73 -12.340869 3 C px 102 8.670742 4 C px
333 -6.459687 12 N s 334 5.495085 12 N px
72 5.154130 3 C s 103 -4.987530 4 C py
130 -4.697143 5 C s 188 4.122285 7 C s
Vector 119 Occ=0.000000D+00 E= 3.290876D-01
MO Center= -1.7D-01, -4.1D-01, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.351262 1 C s 44 19.197416 2 C px
102 15.433550 4 C px 130 -11.653700 5 C s
43 -11.390765 2 C s 190 -9.124540 7 C py
131 -8.288401 5 C px 45 8.132242 2 C py
73 -7.472131 3 C px 72 7.241588 3 C s
Vector 120 Occ=0.000000D+00 E= 3.396428D-01
MO Center= -1.4D+00, -2.1D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.067360 12 N s 73 8.870835 3 C px
102 -8.673020 4 C px 217 -7.921395 8 O s
74 -7.363471 3 C py 248 5.156527 9 N py
362 -5.049572 13 O s 131 4.309821 5 C px
103 4.195332 4 C py 132 -3.998804 5 C py
Vector 121 Occ=0.000000D+00 E= 3.410388D-01
MO Center= -3.9D-01, -1.3D-01, -3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 13.024524 4 C px 73 -10.973509 3 C px
131 -8.664016 5 C px 248 -8.044609 9 N py
275 -6.961781 10 O s 74 6.798287 3 C py
189 -6.401788 7 C px 132 6.329778 5 C py
103 -5.916706 4 C py 160 4.698681 6 C px
Vector 122 Occ=0.000000D+00 E= 3.466691D-01
MO Center= -1.4D+00, 6.3D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.072512 2 C px 14 14.440692 1 C s
74 11.715647 3 C py 334 -8.784086 12 N px
45 -8.551886 2 C py 130 -8.192763 5 C s
43 -7.583171 2 C s 17 7.109133 1 C pz
362 6.877378 13 O s 75 6.740651 3 C pz
Vector 123 Occ=0.000000D+00 E= 3.515821D-01
MO Center= -4.8D-01, -9.4D-02, 4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.414992 2 C px 160 9.727529 6 C px
333 -8.293993 12 N s 190 -7.727425 7 C py
45 7.674661 2 C py 189 -7.547998 7 C px
391 7.305644 14 O s 248 6.669761 9 N py
73 -6.340510 3 C px 420 -5.456571 16 H s
Vector 124 Occ=0.000000D+00 E= 3.534241D-01
MO Center= 1.5D-01, 4.0D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.789253 1 C s 44 16.190040 2 C px
102 14.459232 4 C px 43 -13.522249 2 C s
130 -12.106179 5 C s 74 10.440561 3 C py
103 -6.924618 4 C py 246 -6.716830 9 N s
304 6.391697 11 O s 248 -6.050530 9 N py
Vector 125 Occ=0.000000D+00 E= 3.678404D-01
MO Center= -9.0D-01, -8.7D-03, -9.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.240558 1 C s 44 13.782322 2 C px
190 -11.591846 7 C py 391 -9.796382 14 O s
45 9.475398 2 C py 43 -8.649144 2 C s
102 8.494726 4 C px 333 8.168732 12 N s
217 -7.827245 8 O s 130 -7.259941 5 C s
Vector 126 Occ=0.000000D+00 E= 3.830236D-01
MO Center= 9.4D-01, 5.0D-02, 7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.373154 1 C s 44 22.302071 2 C px
130 -14.391029 5 C s 246 -13.487867 9 N s
43 -12.108069 2 C s 333 -11.568941 12 N s
131 11.215461 5 C px 247 -9.150754 9 N px
72 8.740811 3 C s 362 7.580359 13 O s
Vector 127 Occ=0.000000D+00 E= 3.905772D-01
MO Center= 1.1D+00, 1.6D-01, 4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 25.831177 9 N s 14 -21.180713 1 C s
131 -14.599575 5 C px 333 -13.811364 12 N s
44 -13.654946 2 C px 275 -11.450440 10 O s
130 10.313366 5 C s 304 -9.980960 11 O s
247 7.517211 9 N px 43 7.172993 2 C s
Vector 128 Occ=0.000000D+00 E= 3.993427D-01
MO Center= -4.6D-01, 5.7D-01, 8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 20.912977 12 N s 74 -12.756291 3 C py
362 -11.895530 13 O s 335 7.447897 12 N py
131 -7.314386 5 C px 14 -7.273566 1 C s
190 -6.909798 7 C py 45 6.167539 2 C py
44 -5.874125 2 C px 160 5.564180 6 C px
Vector 129 Occ=0.000000D+00 E= 4.029831D-01
MO Center= -4.9D-01, -2.7D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.568979 2 C px 73 -10.142519 3 C px
102 7.330441 4 C px 333 -7.070947 12 N s
189 -6.005045 7 C px 160 5.378085 6 C px
39 -5.124990 2 C s 188 4.924498 7 C s
391 4.795787 14 O s 190 4.715916 7 C py
Vector 130 Occ=0.000000D+00 E= 4.145652D-01
MO Center= -9.2D-01, -2.0D-01, 8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 13.189682 14 O s 333 -9.571937 12 N s
334 8.484777 12 N px 336 7.876697 12 N pz
362 -7.785637 13 O s 217 -5.952413 8 O s
248 -5.828952 9 N py 102 5.755249 4 C px
155 5.423393 6 C s 190 -5.296743 7 C py
Vector 131 Occ=0.000000D+00 E= 4.195819D-01
MO Center= 2.1D-01, -1.6D-02, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 23.681896 12 N s 14 21.037044 1 C s
44 15.835465 2 C px 74 -15.405573 3 C py
130 -11.282209 5 C s 131 9.821295 5 C px
43 -9.513689 2 C s 73 8.753162 3 C px
391 -8.258099 14 O s 304 8.023630 11 O s
Vector 132 Occ=0.000000D+00 E= 4.346268D-01
MO Center= 7.8D-01, -1.6D-01, 7.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.494424 1 C s 131 19.416117 5 C px
246 -18.717314 9 N s 44 18.221256 2 C px
130 -15.783531 5 C s 43 -14.295750 2 C s
275 10.840897 10 O s 97 9.518293 4 C s
247 -8.529342 9 N px 184 -7.267875 7 C s
Vector 133 Occ=0.000000D+00 E= 4.416860D-01
MO Center= -4.8D-01, -4.0D-01, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.595529 1 C s 391 -9.912218 14 O s
43 -9.528907 2 C s 246 -8.866213 9 N s
130 -8.698440 5 C s 44 8.177528 2 C px
334 -7.438866 12 N px 131 7.088958 5 C px
362 6.662123 13 O s 304 6.192960 11 O s
Vector 134 Occ=0.000000D+00 E= 4.459074D-01
MO Center= -3.2D-01, -2.3D-01, 2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.779243 1 C s 43 -8.752105 2 C s
44 8.454988 2 C px 304 -8.011448 11 O s
130 -7.955324 5 C s 246 6.692626 9 N s
74 5.757979 3 C py 190 5.712171 7 C py
15 4.137289 1 C px 248 4.125136 9 N py
Vector 135 Occ=0.000000D+00 E= 4.548185D-01
MO Center= -3.3D-01, -4.8D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.160983 1 C s 43 -24.739201 2 C s
44 24.323434 2 C px 130 -21.139777 5 C s
246 19.342604 9 N s 304 -11.394162 11 O s
15 9.163258 1 C px 10 7.915564 1 C s
102 7.533563 4 C px 101 -6.195402 4 C s
Vector 136 Occ=0.000000D+00 E= 4.592523D-01
MO Center= -5.6D-01, 3.1D-01, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.233302 1 C s 43 -12.395063 2 C s
362 -11.446501 13 O s 73 10.368776 3 C px
130 -9.998891 5 C s 44 8.660948 2 C px
333 7.228354 12 N s 336 7.180796 12 N pz
391 7.187801 14 O s 15 6.304920 1 C px
Vector 137 Occ=0.000000D+00 E= 4.613009D-01
MO Center= -1.4D-01, -7.6D-01, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.671196 1 C s 43 -26.041908 2 C s
44 25.246956 2 C px 130 -22.500331 5 C s
74 16.183332 3 C py 333 -13.884298 12 N s
102 12.509656 4 C px 15 9.986821 1 C px
362 9.266315 13 O s 72 7.917735 3 C s
Vector 138 Occ=0.000000D+00 E= 4.705838D-01
MO Center= 7.1D-01, -1.4D+00, -1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.965832 1 C s 44 9.251464 2 C px
43 -9.023009 2 C s 248 -8.106898 9 N py
304 8.112822 11 O s 130 -7.892566 5 C s
102 7.524060 4 C px 74 6.974739 3 C py
275 -6.669877 10 O s 333 -5.775700 12 N s
Vector 139 Occ=0.000000D+00 E= 4.763459D-01
MO Center= -1.4D+00, 5.7D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.223856 1 C s 391 14.412456 14 O s
44 13.942985 2 C px 43 -11.636350 2 C s
130 -11.266547 5 C s 362 -10.391938 13 O s
275 10.009760 10 O s 248 7.769426 9 N py
304 -7.772573 11 O s 336 7.657416 12 N pz
Vector 140 Occ=0.000000D+00 E= 4.914111D-01
MO Center= 1.4D-01, -1.5D-01, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.829187 1 C s 275 14.898796 10 O s
248 14.056661 9 N py 131 12.716910 5 C px
246 -10.907928 9 N s 44 10.659012 2 C px
73 10.485164 3 C px 130 -10.084551 5 C s
304 -9.570513 11 O s 391 -9.451853 14 O s
Vector 141 Occ=0.000000D+00 E= 4.941147D-01
MO Center= 1.8D-01, -3.8D-01, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.108684 1 C s 44 18.374490 2 C px
130 -14.598274 5 C s 43 -13.441686 2 C s
304 8.484707 11 O s 184 -7.704794 7 C s
131 7.483336 5 C px 102 7.422937 4 C px
248 -6.941564 9 N py 15 6.783915 1 C px
Vector 142 Occ=0.000000D+00 E= 5.013681D-01
MO Center= 9.6D-01, -4.6D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 17.423104 9 N py 275 16.155579 10 O s
304 -16.033045 11 O s 14 -14.916576 1 C s
44 -8.846205 2 C px 102 -8.774012 4 C px
130 7.293640 5 C s 161 6.960247 6 C py
103 6.901371 4 C py 132 -6.781040 5 C py
center of mass
--------------
x = 0.07380341 y = 0.06008998 z = 0.00691939
moments of inertia (a.u.)
------------------
2016.367939090648 443.044631367733 -108.415736290928
443.044631367733 3203.336264081151 -135.377019729037
-108.415736290928 -135.377019729037 5048.722479340391
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 -0.861049 -0.320368 -0.320368 -0.220312
1 0 1 0 -1.814737 -0.928946 -0.928946 0.043155
1 0 0 1 -0.090630 -0.177650 -0.177650 0.264671
2 2 0 0 -70.835299 -847.663015 -847.663015 1624.490730
2 1 1 0 3.835563 105.922001 105.922001 -208.008440
2 1 0 1 -1.155801 -28.833978 -28.833978 56.512156
2 0 2 0 -58.346331 -534.455744 -534.455744 1010.565156
2 0 1 1 -0.776152 -35.759295 -35.759295 70.742437
2 0 0 2 -59.770108 -52.772542 -52.772542 45.774977
Line search:
step= 1.00 grad=-4.4D-05 hess= 1.2D-05 energy= -755.247130 mode=downhill
new step= 1.91 predicted energy= -755.247139
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.92656783 -0.64396612 -0.08875414
2 C 6.0000 -1.43300113 -0.50171143 -0.05216922
3 C 6.0000 -0.74728926 0.71969133 0.04842103
4 C 6.0000 0.63946154 0.83767119 0.11742053
5 C 6.0000 1.37819952 -0.33368262 0.03565167
6 C 6.0000 0.77393451 -1.58347026 -0.07279649
7 C 6.0000 -0.61958145 -1.66133336 -0.09766894
8 O 8.0000 -1.26925547 -2.86137750 -0.17874762
9 N 7.0000 2.85635195 -0.25719249 0.05479116
10 O 8.0000 3.47752462 -1.30739794 -0.14711132
11 O 8.0000 3.36419218 0.84644168 0.27104380
12 N 7.0000 -1.50421504 1.99409400 0.06000643
13 O 8.0000 -1.11284334 2.87122369 0.83470335
14 O 8.0000 -2.45663069 2.09058203 -0.72019418
15 H 1.0000 -3.43055736 0.16533568 0.45076923
16 H 1.0000 -3.22247255 -1.60871434 0.33943323
17 H 1.0000 -3.29096645 -0.61177845 -1.12694100
18 H 1.0000 1.12295920 1.80546964 0.22491231
19 H 1.0000 1.40189509 -2.47316870 -0.13564724
20 H 1.0000 -0.61203210 -3.57449999 -0.20149686
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 884.4146675545
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2860705518 -0.0454999106 0.3265288999
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
N 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
O 0.60 49 19.0 434
N 0.65 49 17.0 434
H 0.35 45 17.0 434
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 : 3.63389E-07
Largest S eigenvalue : 6.05239E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.63D-07 9.94D-07 1.10D-06 2.83D-06 3.65D-06 6.05D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Time after variat. SCF: 698.1
Time prior to 1st pass: 698.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248400
Stack Space remaining (MW): 62.26 62256204
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -755.2470528053 -1.64D+03 9.49D-05 6.13D-04 708.9
d= 0,ls=0.0,diis 2 -755.2471372348 -8.44D-05 1.71D-05 1.88D-05 719.8
d= 0,ls=0.0,diis 3 -755.2471317580 5.48D-06 1.41D-05 7.19D-05 730.6
d= 0,ls=0.0,diis 4 -755.2471364021 -4.64D-06 7.44D-06 2.70D-05 741.4
d= 0,ls=0.0,diis 5 -755.2471387071 -2.30D-06 2.54D-06 3.71D-06 752.2
d= 0,ls=0.0,diis 6 -755.2471390896 -3.83D-07 3.40D-07 3.90D-08 763.1
Total DFT energy = -755.247139089616
One electron energy = -2785.947119366265
Coulomb energy = 1242.277307662107
Exchange-Corr. energy = -95.991994940000
Nuclear repulsion energy = 884.414667554542
Numeric. integr. density = 101.999953634335
Total iterative time = 64.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.911112D+00
MO Center= -2.9D+00, -6.4D-01, -8.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565829 1 C s 2 0.450761 1 C s
Vector 15 Occ=2.000000D+00 E=-1.152529D+00
MO Center= -1.6D+00, 2.2D+00, 5.7D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.395696 12 N s 354 0.263409 13 O s
383 0.264261 14 O s 329 0.150726 12 N s
Vector 16 Occ=2.000000D+00 E=-1.149491D+00
MO Center= 3.1D+00, -2.4D-01, 5.9D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.396574 9 N s 296 0.264121 11 O s
267 0.261580 10 O s
Vector 17 Occ=2.000000D+00 E=-1.022878D+00
MO Center= -1.0D+00, -2.7D+00, -1.6D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.502909 8 O s 213 0.338860 8 O s
205 -0.169780 8 O s
Vector 18 Occ=2.000000D+00 E=-9.912541D-01
MO Center= -1.7D+00, 2.3D+00, 5.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.357347 13 O s 383 -0.357434 14 O s
387 -0.232639 14 O s 358 0.230864 13 O s
Vector 19 Occ=2.000000D+00 E=-9.881447D-01
MO Center= 3.2D+00, -2.5D-01, 5.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.355409 10 O s 296 -0.353512 11 O s
271 0.249942 10 O s 300 -0.247771 11 O s
240 -0.208516 9 N py
Vector 20 Occ=2.000000D+00 E=-8.487359D-01
MO Center= 3.2D-02, -1.4D-01, 1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.244612 3 C s 122 0.232100 5 C s
93 0.203462 4 C s 35 0.185306 2 C s
151 0.165905 6 C s
Vector 21 Occ=2.000000D+00 E=-7.829353D-01
MO Center= 2.4D-01, -5.3D-02, 1.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.272581 5 C s 64 -0.212746 3 C s
35 -0.198440 2 C s 151 0.156486 6 C s
Vector 22 Occ=2.000000D+00 E=-7.480847D-01
MO Center= -6.7D-01, -2.5D-01, -1.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.251155 7 C s 35 0.186704 2 C s
93 -0.187424 4 C s 64 -0.174417 3 C s
Vector 23 Occ=2.000000D+00 E=-7.012786D-01
MO Center= -2.0D-01, -6.9D-01, -3.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.262509 1 C s 151 -0.205970 6 C s
14 0.181640 1 C s 238 0.169862 9 N s
Vector 24 Occ=2.000000D+00 E=-6.696813D-01
MO Center= 6.0D-02, 5.9D-01, 3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.293824 4 C s 325 -0.215496 12 N s
151 -0.174657 6 C s 383 0.154028 14 O s
Vector 25 Occ=2.000000D+00 E=-6.307950D-01
MO Center= -8.0D-01, -1.0D+00, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.284677 1 C s 151 0.184918 6 C s
238 -0.169463 9 N s 180 -0.168495 7 C s
Vector 26 Occ=2.000000D+00 E=-6.012882D-01
MO Center= -9.5D-01, -8.2D-01, -3.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.203572 8 O py 35 -0.167968 2 C s
180 0.164412 7 C s
Vector 27 Occ=2.000000D+00 E=-5.517278D-01
MO Center= 3.9D-01, 3.0D-01, -2.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -0.210305 9 N s 122 0.196825 5 C s
325 0.188971 12 N s 387 -0.175079 14 O s
383 -0.167644 14 O s 267 0.161031 10 O s
271 0.158696 10 O s 296 0.158415 11 O s
300 0.155075 11 O s
Vector 28 Occ=2.000000D+00 E=-5.332999D-01
MO Center= 2.4D-01, 4.6D-01, 3.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.241296 1 C s 325 -0.179044 12 N s
358 0.172769 13 O s 44 0.170090 2 C px
354 0.170847 13 O s 300 0.169031 11 O s
296 0.166801 11 O s 383 0.166033 14 O s
387 0.166571 14 O s 238 -0.151101 9 N s
Vector 29 Occ=2.000000D+00 E=-5.166050D-01
MO Center= 4.9D-01, -2.5D-01, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.287340 1 C s 44 0.205727 2 C px
Vector 30 Occ=2.000000D+00 E=-5.093769D-01
MO Center= -1.6D-01, 5.7D-01, 3.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.159939 12 N pz
Vector 31 Occ=2.000000D+00 E=-5.011586D-01
MO Center= 2.8D+00, -2.3D-01, 6.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.330126 9 N pz 237 0.214438 9 N pz
245 0.206861 9 N pz 299 0.167418 11 O pz
270 0.160932 10 O pz
Vector 32 Occ=2.000000D+00 E=-4.895402D-01
MO Center= -8.8D-02, 8.1D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.161317 13 O s 354 0.151565 13 O s
Vector 33 Occ=2.000000D+00 E=-4.833666D-01
MO Center= -1.5D+00, 1.2D+00, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.237364 14 O s 383 0.204158 14 O s
328 0.188687 12 N pz 384 -0.180308 14 O px
14 0.173455 1 C s 358 -0.168594 13 O s
356 -0.156393 13 O py
Vector 34 Occ=2.000000D+00 E=-4.734777D-01
MO Center= 2.1D+00, 1.8D-01, 7.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.217048 9 N py 300 -0.212165 11 O s
271 0.209684 10 O s 267 0.168647 10 O s
296 -0.167564 11 O s 298 -0.155938 11 O py
Vector 35 Occ=2.000000D+00 E=-4.648834D-01
MO Center= 9.5D-02, -3.7D-01, 1.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.138621 2 C s
Vector 36 Occ=2.000000D+00 E=-4.540802D-01
MO Center= -5.4D-01, 3.4D-01, 2.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.140621 4 C px 326 0.136278 12 N px
Vector 37 Occ=2.000000D+00 E=-4.250809D-01
MO Center= -1.3D+00, -1.1D+00, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.185257 7 C pz 212 0.181766 8 O pz
216 0.156754 8 O pz 38 0.154122 2 C pz
Vector 38 Occ=2.000000D+00 E=-3.981412D-01
MO Center= -4.7D-01, -2.6D-01, 5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185016 4 C py
Vector 39 Occ=2.000000D+00 E=-3.942257D-01
MO Center= -8.8D-01, -1.3D+00, -6.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.213064 8 O px 214 0.178139 8 O px
Vector 40 Occ=2.000000D+00 E=-3.817901D-01
MO Center= -2.1D+00, -1.2D+00, -2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231646 1 C pz 428 -0.196865 17 H s
212 -0.195595 8 O pz 216 -0.166935 8 O pz
5 0.163423 1 C pz
Vector 41 Occ=2.000000D+00 E=-3.667698D-01
MO Center= -1.6D+00, -9.6D-01, -1.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.172730 7 C px 408 -0.160789 15 H s
Vector 42 Occ=2.000000D+00 E=-3.582980D-01
MO Center= -1.5D+00, -1.1D+00, -1.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.210566 8 O px 8 -0.180109 1 C py
214 0.164525 8 O px 418 0.151253 16 H s
Vector 43 Occ=2.000000D+00 E=-3.510508D-01
MO Center= -1.0D-01, -5.3D-01, -2.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.217894 8 O pz 216 0.192336 8 O pz
96 -0.188827 4 C pz 125 -0.173237 5 C pz
67 -0.162444 3 C pz
Vector 44 Occ=2.000000D+00 E=-2.999094D-01
MO Center= -1.7D+00, 2.4D+00, 6.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.243234 1 C s 386 -0.226376 14 O pz
74 0.221093 3 C py 357 0.219710 13 O pz
44 0.209023 2 C px 355 -0.206197 13 O px
390 -0.203654 14 O pz 361 0.192666 13 O pz
384 0.193361 14 O px 333 -0.186145 12 N s
Vector 45 Occ=2.000000D+00 E=-2.990473D-01
MO Center= 3.1D+00, -1.5D-01, 6.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -0.314819 11 O pz 270 0.292568 10 O pz
303 -0.274991 11 O pz 274 0.256275 10 O pz
295 -0.215224 11 O pz 266 0.200199 10 O pz
14 0.151591 1 C s
Vector 46 Occ=2.000000D+00 E=-2.888007D-01
MO Center= -1.1D-01, 3.6D-01, 9.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.183577 13 O px 67 0.174569 3 C pz
125 -0.167096 5 C pz 154 -0.167931 6 C pz
359 0.162228 13 O px
Vector 47 Occ=2.000000D+00 E=-2.871942D-01
MO Center= 9.1D-01, 6.8D-01, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.236185 1 C s 268 -0.217717 10 O px
385 -0.206879 14 O py 297 -0.201329 11 O px
272 -0.193906 10 O px 44 0.191321 2 C px
389 -0.187329 14 O py 301 -0.178884 11 O px
264 -0.153173 10 O px
Vector 48 Occ=2.000000D+00 E=-2.788498D-01
MO Center= 4.8D-01, 1.1D+00, 7.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.270961 1 C s 297 -0.197528 11 O px
385 0.186329 14 O py 268 -0.181933 10 O px
356 0.182833 13 O py 301 -0.176743 11 O px
44 0.174207 2 C px 389 0.170596 14 O py
272 -0.162551 10 O px 333 0.163090 12 N s
Vector 49 Occ=2.000000D+00 E=-2.649153D-01
MO Center= 2.9D+00, -1.8D-02, 8.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.259413 11 O px 301 0.245485 11 O px
268 -0.217844 10 O px 272 -0.210187 10 O px
269 -0.203426 10 O py 298 -0.182789 11 O py
293 0.177412 11 O px 273 -0.168463 10 O py
14 -0.164995 1 C s 248 0.161142 9 N py
Vector 50 Occ=2.000000D+00 E=-2.590751D-01
MO Center= -1.0D+00, 1.3D+00, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.242247 14 O py 389 0.228910 14 O py
355 0.167775 13 O px 381 0.166804 14 O py
Vector 51 Occ=2.000000D+00 E=-2.472786D-01
MO Center= -3.3D-01, -8.4D-01, -2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.229089 8 O pz 216 0.215581 8 O pz
96 0.199585 4 C pz 183 -0.181192 7 C pz
100 0.165720 4 C pz 187 -0.157611 7 C pz
208 0.156665 8 O pz 154 -0.154900 6 C pz
Vector 52 Occ=0.000000D+00 E=-1.465044D-01
MO Center= 1.3D+00, -3.9D-02, 2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.253382 9 N pz 241 0.240601 9 N pz
303 -0.207556 11 O pz 274 -0.197527 10 O pz
299 -0.198468 11 O pz 270 -0.185329 10 O pz
42 0.176025 2 C pz 158 -0.174820 6 C pz
38 0.170706 2 C pz 237 0.158031 9 N pz
Vector 53 Occ=0.000000D+00 E=-1.383918D-01
MO Center= -3.7D-01, 1.5D+00, 5.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.251584 1 C s 332 -0.220968 12 N pz
328 -0.203415 12 N pz 330 0.194579 12 N px
326 0.176482 12 N px 390 0.170784 14 O pz
245 -0.169692 9 N pz 44 0.163826 2 C px
100 0.162228 4 C pz 361 0.161941 13 O pz
Vector 54 Occ=0.000000D+00 E=-7.235577D-02
MO Center= -3.4D-01, -9.7D-02, 7.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.645920 1 C s 75 0.344620 3 C pz
187 -0.331115 7 C pz 43 -0.319913 2 C s
71 0.318216 3 C pz 162 0.303205 6 C pz
44 0.289437 2 C px 130 -0.281599 5 C s
158 0.259959 6 C pz 67 0.249792 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.931518D-02
MO Center= 5.0D-01, -3.8D-01, -1.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.369484 2 C pz 129 0.342479 5 C pz
42 0.299082 2 C pz 133 0.288514 5 C pz
245 -0.261393 9 N pz 125 0.252724 5 C pz
187 -0.244999 7 C pz 75 -0.243605 3 C pz
241 -0.229684 9 N pz 38 0.217879 2 C pz
Vector 56 Occ=0.000000D+00 E=-4.761642D-02
MO Center= -3.3D-01, -3.6D+00, -1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.024381 1 C s 450 -0.940983 19 H s
460 -0.855413 20 H s 160 0.669196 6 C px
459 -0.668551 20 H s 131 -0.453460 5 C px
217 0.427729 8 O s 333 0.415370 12 N s
44 0.406177 2 C px 74 -0.366271 3 C py
Vector 57 Occ=0.000000D+00 E=-1.748686D-02
MO Center= -2.2D+00, -1.1D+00, -6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.410955 1 C s 43 -2.248578 2 C s
130 -2.115378 5 C s 246 1.433678 9 N s
430 -1.244015 17 H s 333 1.068692 12 N s
44 1.022397 2 C px 450 0.991641 19 H s
410 -0.893879 15 H s 10 0.776845 1 C s
Vector 58 Occ=0.000000D+00 E=-9.382283D-03
MO Center= 9.7D-01, 1.1D-01, 1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.344990 18 H s 131 1.917949 5 C px
450 1.886382 19 H s 103 -1.627158 4 C py
246 -1.577527 9 N s 160 -1.412439 6 C px
102 -1.337431 4 C px 74 0.886447 3 C py
460 -0.796560 20 H s 161 0.650013 6 C py
Vector 59 Occ=0.000000D+00 E= 9.437157D-03
MO Center= -9.0D-01, 5.3D-02, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.496617 1 C s 246 -3.612873 9 N s
333 -2.798657 12 N s 131 2.579487 5 C px
161 1.931063 6 C py 410 -1.817743 15 H s
72 1.466806 3 C s 450 1.291220 19 H s
190 -1.171081 7 C py 188 1.122193 7 C s
Vector 60 Occ=0.000000D+00 E= 1.640914D-02
MO Center= -2.3D+00, -1.0D+00, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
430 -3.231193 17 H s 14 3.206087 1 C s
420 2.338534 16 H s 43 -1.305651 2 C s
131 1.235454 5 C px 17 -1.178243 1 C pz
246 -1.150045 9 N s 15 1.083696 1 C px
130 -0.990814 5 C s 73 0.974066 3 C px
Vector 61 Occ=0.000000D+00 E= 1.788495D-02
MO Center= 5.3D-01, -8.3D-01, -2.6D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.239587 1 C s 450 -4.041225 19 H s
103 -3.024231 4 C py 440 2.942994 18 H s
74 2.620858 3 C py 161 -2.243876 6 C py
160 1.711299 6 C px 43 -1.604120 2 C s
44 1.566882 2 C px 130 -1.504679 5 C s
Vector 62 Occ=0.000000D+00 E= 2.623273D-02
MO Center= -2.2D+00, -5.6D-01, 6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 3.287813 16 H s 410 -2.571756 15 H s
440 1.551082 18 H s 16 1.531488 1 C py
333 1.377827 12 N s 131 1.292059 5 C px
450 -1.123699 19 H s 73 1.015406 3 C px
74 -0.946214 3 C py 102 -0.817176 4 C px
Vector 63 Occ=0.000000D+00 E= 3.255567D-02
MO Center= -3.0D-01, -8.8D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.877257 1 C s 44 2.513533 2 C px
43 -2.438347 2 C s 130 -2.259302 5 C s
430 1.772545 17 H s 162 1.405367 6 C pz
410 -1.275527 15 H s 133 -1.205663 5 C pz
102 1.179119 4 C px 104 1.162570 4 C pz
Vector 64 Occ=0.000000D+00 E= 4.247553D-02
MO Center= -1.2D+00, -3.7D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.177734 1 C s 43 -4.065141 2 C s
130 -3.491266 5 C s 74 3.126693 3 C py
44 3.043658 2 C px 131 -2.663556 5 C px
15 2.486774 1 C px 102 2.316065 4 C px
333 -2.278696 12 N s 246 2.196995 9 N s
Vector 65 Occ=0.000000D+00 E= 5.388233D-02
MO Center= -7.3D-01, -3.3D-01, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.495171 1 C s 44 5.478220 2 C px
43 -5.374978 2 C s 130 -4.503523 5 C s
15 3.697524 1 C px 73 2.476619 3 C px
131 2.388091 5 C px 161 2.312146 6 C py
333 2.289728 12 N s 410 2.239359 15 H s
Vector 66 Occ=0.000000D+00 E= 5.830237D-02
MO Center= -4.7D-01, -1.6D+00, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.815113 3 C py 190 4.080096 7 C py
14 3.016395 1 C s 460 2.977598 20 H s
246 -2.608526 9 N s 44 2.248109 2 C px
333 -2.145147 12 N s 131 2.087550 5 C px
43 -2.057819 2 C s 440 -2.025675 18 H s
Vector 67 Occ=0.000000D+00 E= 6.109316D-02
MO Center= 1.9D-01, -5.3D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.697597 19 H s 74 2.405687 3 C py
131 -2.269935 5 C px 73 -2.179639 3 C px
43 -2.019381 2 C s 333 -1.892906 12 N s
130 -1.692037 5 C s 246 1.519071 9 N s
161 1.399627 6 C py 440 1.398023 18 H s
Vector 68 Occ=0.000000D+00 E= 6.962006D-02
MO Center= -5.6D-03, -5.8D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.327609 1 C s 43 -5.010229 2 C s
130 -4.303269 5 C s 15 2.458004 1 C px
246 2.434521 9 N s 44 2.216636 2 C px
333 -2.061048 12 N s 74 1.964038 3 C py
101 -1.919196 4 C s 450 1.747253 19 H s
Vector 69 Occ=0.000000D+00 E= 7.256806D-02
MO Center= 1.4D-01, -3.5D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.302876 1 C s 44 10.411594 2 C px
43 -10.303562 2 C s 130 -9.339283 5 C s
15 5.204411 1 C px 74 4.617226 3 C py
102 3.948509 4 C px 72 3.648127 3 C s
333 -3.176011 12 N s 246 2.943605 9 N s
Vector 70 Occ=0.000000D+00 E= 7.751415D-02
MO Center= -8.0D-01, -7.6D-01, 3.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.361494 1 C s 430 -2.784237 17 H s
44 2.720895 2 C px 46 2.731525 2 C pz
72 2.574365 3 C s 450 -2.294658 19 H s
17 -2.176800 1 C pz 440 -2.053280 18 H s
191 -1.987517 7 C pz 75 -1.923829 3 C pz
Vector 71 Occ=0.000000D+00 E= 7.766031D-02
MO Center= -4.4D-03, -1.5D+00, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.922080 1 C s 43 -10.000625 2 C s
130 -8.423189 5 C s 44 7.760452 2 C px
190 -5.845008 7 C py 333 4.585537 12 N s
450 4.397506 19 H s 15 4.219282 1 C px
161 4.148830 6 C py 246 3.517891 9 N s
Vector 72 Occ=0.000000D+00 E= 8.679727D-02
MO Center= -7.6D-01, -2.9D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.843479 1 C py 333 2.354339 12 N s
410 -2.322321 15 H s 162 -2.310389 6 C pz
103 -2.157850 4 C py 191 1.936931 7 C pz
391 -1.797237 14 O s 420 1.720538 16 H s
131 1.659390 5 C px 440 1.566855 18 H s
Vector 73 Occ=0.000000D+00 E= 9.368281D-02
MO Center= -1.7D-01, -2.6D-01, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 3.733551 18 H s 103 -3.318747 4 C py
161 -3.284325 6 C py 450 -3.167477 19 H s
333 2.672695 12 N s 410 2.683039 15 H s
73 2.621678 3 C px 75 -2.631762 3 C pz
15 2.558879 1 C px 420 2.038456 16 H s
Vector 74 Occ=0.000000D+00 E= 9.536210D-02
MO Center= -2.4D-01, -2.1D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.904482 4 C py 246 2.709601 9 N s
333 -2.685069 12 N s 16 2.403057 1 C py
14 2.366954 1 C s 440 -2.248146 18 H s
161 2.194078 6 C py 362 2.015600 13 O s
450 1.931896 19 H s 430 -1.849508 17 H s
Vector 75 Occ=0.000000D+00 E= 1.031384D-01
MO Center= -5.8D-01, -8.2D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.401801 6 C px 450 -3.854748 19 H s
44 3.207119 2 C px 131 -3.009877 5 C px
248 2.924543 9 N py 189 -2.883741 7 C px
246 2.754307 9 N s 304 -2.612319 11 O s
410 2.413440 15 H s 132 -2.352744 5 C py
Vector 76 Occ=0.000000D+00 E= 1.068071D-01
MO Center= -1.6D-01, 3.9D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.553365 1 C s 44 12.857724 2 C px
43 -11.638959 2 C s 130 -10.772991 5 C s
102 7.991134 4 C px 15 5.188973 1 C px
160 5.016256 6 C px 72 3.877081 3 C s
131 -3.495022 5 C px 246 2.836677 9 N s
Vector 77 Occ=0.000000D+00 E= 1.116034D-01
MO Center= -1.3D+00, 2.0D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.722018 1 C s 43 -4.649261 2 C s
130 -4.288011 5 C s 362 -3.781994 13 O s
430 -3.568623 17 H s 133 -3.214275 5 C pz
104 2.878162 4 C pz 333 2.842321 12 N s
336 2.723219 12 N pz 44 2.311693 2 C px
Vector 78 Occ=0.000000D+00 E= 1.150120D-01
MO Center= -1.4D+00, -3.4D-01, -1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.819639 1 C s 103 -3.784028 4 C py
43 -3.543469 2 C s 130 -3.452674 5 C s
440 3.180574 18 H s 391 -3.048422 14 O s
430 -2.932507 17 H s 410 -2.570196 15 H s
420 -2.425759 16 H s 333 2.385990 12 N s
Vector 79 Occ=0.000000D+00 E= 1.202738D-01
MO Center= 5.4D-01, -8.4D-01, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 7.099129 19 H s 74 5.347043 3 C py
160 -5.369722 6 C px 333 -5.299892 12 N s
103 -4.095397 4 C py 362 3.401865 13 O s
14 -3.117556 1 C s 73 -3.093205 3 C px
440 2.783780 18 H s 420 2.735879 16 H s
Vector 80 Occ=0.000000D+00 E= 1.301046D-01
MO Center= 1.2D+00, -4.0D-01, -3.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.114628 1 C s 246 -15.204307 9 N s
43 -13.577179 2 C s 131 12.407477 5 C px
130 -11.806848 5 C s 44 9.916828 2 C px
15 7.962221 1 C px 73 7.625985 3 C px
275 5.190547 10 O s 304 4.989976 11 O s
Vector 81 Occ=0.000000D+00 E= 1.320101D-01
MO Center= -1.4D+00, -1.6D-02, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 6.494004 18 H s 103 -5.768677 4 C py
420 5.696673 16 H s 16 5.243910 1 C py
410 -4.532323 15 H s 45 -4.452791 2 C py
102 -4.375858 4 C px 450 -4.227451 19 H s
161 -3.563633 6 C py 74 2.772851 3 C py
Vector 82 Occ=0.000000D+00 E= 1.327697D-01
MO Center= -6.9D-01, 1.9D-02, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 5.349695 12 N s 103 5.217857 4 C py
440 -5.213823 18 H s 14 3.695144 1 C s
420 3.624567 16 H s 304 -3.355176 11 O s
362 -3.074536 13 O s 189 3.021963 7 C px
248 3.024299 9 N py 74 -2.106248 3 C py
Vector 83 Occ=0.000000D+00 E= 1.374411D-01
MO Center= -2.3D+00, -4.2D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.279245 2 C px 430 7.094359 17 H s
410 -6.471757 15 H s 17 6.427073 1 C pz
14 5.842368 1 C s 102 4.764060 4 C px
73 -4.730350 3 C px 131 -4.462691 5 C px
420 -4.200005 16 H s 160 4.147001 6 C px
Vector 84 Occ=0.000000D+00 E= 1.417807D-01
MO Center= -8.0D-01, -5.9D-01, -6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.520390 16 H s 16 4.432516 1 C py
191 -4.287824 7 C pz 162 3.223399 6 C pz
46 3.043858 2 C pz 131 2.923216 5 C px
73 2.870616 3 C px 430 -2.300922 17 H s
17 -2.271821 1 C pz 189 2.248986 7 C px
Vector 85 Occ=0.000000D+00 E= 1.441320D-01
MO Center= 1.4D-01, -1.8D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.546530 1 C s 44 9.645232 2 C px
43 -8.010394 2 C s 130 -8.010215 5 C s
161 -6.581864 6 C py 74 6.499763 3 C py
190 6.256513 7 C py 102 6.105460 4 C px
103 -6.070966 4 C py 246 5.878437 9 N s
Vector 86 Occ=0.000000D+00 E= 1.512587D-01
MO Center= -3.0D-01, 7.5D-01, -4.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.229652 14 O s 44 4.374874 2 C px
336 3.963422 12 N pz 334 3.884817 12 N px
333 -3.782324 12 N s 133 3.716037 5 C pz
131 -3.338235 5 C px 362 -3.270877 13 O s
162 -3.189700 6 C pz 73 -3.092542 3 C px
Vector 87 Occ=0.000000D+00 E= 1.558968D-01
MO Center= -2.9D-01, -3.5D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.969667 1 C s 44 11.655215 2 C px
43 -10.640888 2 C s 130 -9.567091 5 C s
74 7.900200 3 C py 333 -7.615372 12 N s
246 -6.421913 9 N s 72 5.776021 3 C s
131 5.680694 5 C px 15 5.573657 1 C px
Vector 88 Occ=0.000000D+00 E= 1.582080D-01
MO Center= -6.7D-01, 1.5D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.677888 7 C px 14 4.830793 1 C s
410 4.651757 15 H s 15 3.604994 1 C px
16 -3.262923 1 C py 43 -3.261376 2 C s
333 -3.226236 12 N s 362 3.024370 13 O s
450 -3.011113 19 H s 190 2.976639 7 C py
Vector 89 Occ=0.000000D+00 E= 1.643406D-01
MO Center= -3.5D-01, -1.0D+00, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -7.778324 7 C py 46 7.286164 2 C pz
161 6.487672 6 C py 75 -6.182522 3 C pz
45 6.148505 2 C py 14 4.798269 1 C s
333 -4.597985 12 N s 248 4.430036 9 N py
275 4.368445 10 O s 132 -4.224150 5 C py
Vector 90 Occ=0.000000D+00 E= 1.680282D-01
MO Center= -5.3D-01, 6.2D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 15.279344 12 N s 246 10.295849 9 N s
74 -8.333572 3 C py 73 7.411578 3 C px
46 6.114137 2 C pz 75 -6.108092 3 C pz
72 -5.478188 3 C s 188 -4.821518 7 C s
362 -4.825257 13 O s 304 -4.311258 11 O s
Vector 91 Occ=0.000000D+00 E= 1.726874D-01
MO Center= 2.2D-01, -1.7D-01, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.105127 1 C s 246 12.061136 9 N s
46 -8.354491 2 C pz 43 -7.971416 2 C s
75 7.608584 3 C pz 131 -7.518956 5 C px
130 -6.116770 5 C s 44 5.791128 2 C px
102 4.577010 4 C px 191 3.882260 7 C pz
Vector 92 Occ=0.000000D+00 E= 1.748328D-01
MO Center= -5.7D-01, -6.9D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.127042 1 C s 43 -28.907955 2 C s
44 25.432013 2 C px 130 -24.381027 5 C s
15 13.209623 1 C px 102 13.041364 4 C px
74 11.536039 3 C py 246 9.771930 9 N s
333 -9.540505 12 N s 72 7.825145 3 C s
Vector 93 Occ=0.000000D+00 E= 1.826094D-01
MO Center= -2.8D-01, -4.0D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.142619 1 C s 43 -13.578830 2 C s
44 13.099521 2 C px 333 12.964688 12 N s
130 -12.364167 5 C s 74 -9.539084 3 C py
73 8.902075 3 C px 190 -7.831126 7 C py
75 6.989996 3 C pz 46 -6.905899 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.844549D-01
MO Center= -9.4D-02, 3.0D-02, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.760904 12 N s 74 -6.764110 3 C py
391 -5.103940 14 O s 248 -4.553008 9 N py
304 4.394659 11 O s 14 -4.250324 1 C s
246 -3.803754 9 N s 131 3.283619 5 C px
190 -3.050490 7 C py 43 2.916082 2 C s
Vector 95 Occ=0.000000D+00 E= 1.898496D-01
MO Center= 6.1D-01, 3.7D-02, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.748425 9 N s 131 -7.385928 5 C px
44 -6.225678 2 C px 75 4.474264 3 C pz
304 -4.314605 11 O s 45 -4.212937 2 C py
74 3.593764 3 C py 336 -3.392135 12 N pz
14 -3.317528 1 C s 362 3.223786 13 O s
Vector 96 Occ=0.000000D+00 E= 1.979099D-01
MO Center= -6.2D-01, 5.7D-01, 3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.611562 5 C px 246 -7.470009 9 N s
304 4.016126 11 O s 191 3.266784 7 C pz
16 -3.233870 1 C py 420 -2.869370 16 H s
162 -2.749370 6 C pz 333 2.751848 12 N s
133 2.637174 5 C pz 44 2.561379 2 C px
Vector 97 Occ=0.000000D+00 E= 2.007139D-01
MO Center= -2.4D-01, -8.5D-02, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.822929 1 C s 43 -16.026183 2 C s
44 14.549943 2 C px 130 -14.049518 5 C s
15 8.331544 1 C px 333 7.837763 12 N s
102 7.488203 4 C px 73 6.043950 3 C px
362 -4.686888 13 O s 45 4.009448 2 C py
Vector 98 Occ=0.000000D+00 E= 2.121057D-01
MO Center= 2.9D-01, -8.7D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.964281 1 C s 44 21.479991 2 C px
43 -17.353367 2 C s 130 -17.344498 5 C s
246 -15.620910 9 N s 74 14.832692 3 C py
131 13.346810 5 C px 190 11.513377 7 C py
15 8.897407 1 C px 45 -7.551471 2 C py
Vector 99 Occ=0.000000D+00 E= 2.162997D-01
MO Center= 1.6D-01, -8.8D-01, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.779139 1 C s 333 14.155638 12 N s
131 14.049156 5 C px 73 13.888834 3 C px
74 -13.953602 3 C py 44 11.163440 2 C px
246 -11.008855 9 N s 130 -8.758311 5 C s
450 -8.499163 19 H s 43 -7.233591 2 C s
Vector 100 Occ=0.000000D+00 E= 2.264807D-01
MO Center= -6.3D-01, 1.5D-02, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.994175 1 C s 43 -19.789904 2 C s
130 -17.121033 5 C s 44 14.518707 2 C px
15 10.063215 1 C px 45 7.937657 2 C py
190 -6.910821 7 C py 161 6.513284 6 C py
131 6.218427 5 C px 101 -5.396206 4 C s
Vector 101 Occ=0.000000D+00 E= 2.293206D-01
MO Center= 3.6D-01, -3.8D-01, -3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.195416 1 C s 44 14.920585 2 C px
130 -11.362780 5 C s 43 -10.880720 2 C s
246 6.904693 9 N s 102 6.525791 4 C px
160 5.463343 6 C px 15 5.406401 1 C px
161 -4.833344 6 C py 74 3.830125 3 C py
Vector 102 Occ=0.000000D+00 E= 2.329577D-01
MO Center= 5.1D-01, 4.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 6.643588 4 C py 73 6.163451 3 C px
102 -5.931830 4 C px 334 -5.341382 12 N px
131 4.548697 5 C px 362 3.959836 13 O s
248 3.857094 9 N py 275 3.517667 10 O s
440 -3.170650 18 H s 132 -3.082572 5 C py
Vector 103 Occ=0.000000D+00 E= 2.422175D-01
MO Center= 1.4D-01, 4.8D-02, -6.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.212289 4 C px 246 -5.219678 9 N s
189 5.093782 7 C px 14 5.030470 1 C s
44 3.984358 2 C px 160 -3.753673 6 C px
131 3.636194 5 C px 440 -3.618777 18 H s
46 3.530403 2 C pz 333 -3.427705 12 N s
Vector 104 Occ=0.000000D+00 E= 2.451535D-01
MO Center= 4.3D-01, -2.7D-01, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 40.632956 1 C s 44 23.939058 2 C px
43 -23.786548 2 C s 130 -20.744736 5 C s
15 8.625863 1 C px 101 -7.908203 4 C s
102 6.183505 4 C px 184 -5.365983 7 C s
103 -5.113767 4 C py 161 5.008672 6 C py
Vector 105 Occ=0.000000D+00 E= 2.496263D-01
MO Center= 3.5D-02, 3.4D-01, 3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.670760 1 C s 43 -14.741454 2 C s
130 -11.555575 5 C s 73 10.480759 3 C px
131 8.101702 5 C px 15 7.295343 1 C px
103 -6.861970 4 C py 44 6.045905 2 C px
189 6.075106 7 C px 160 -5.791915 6 C px
Vector 106 Occ=0.000000D+00 E= 2.560047D-01
MO Center= 3.3D-01, -2.1D-02, -5.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.175664 1 C s 44 8.668203 2 C px
43 -8.139281 2 C s 130 -7.863868 5 C s
248 6.842642 9 N py 275 4.860052 10 O s
304 -4.436344 11 O s 46 4.259910 2 C pz
103 4.230324 4 C py 132 -4.104327 5 C py
Vector 107 Occ=0.000000D+00 E= 2.589928D-01
MO Center= -5.1D-01, -2.6D-02, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.782610 1 C s 43 -26.142465 2 C s
44 26.064917 2 C px 130 -24.561103 5 C s
15 10.942846 1 C px 102 9.618543 4 C px
333 9.381791 12 N s 131 7.537274 5 C px
101 -7.249249 4 C s 248 -6.388641 9 N py
Vector 108 Occ=0.000000D+00 E= 2.717933D-01
MO Center= 2.4D-01, 5.7D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.732958 1 C s 336 8.207516 12 N pz
391 6.675261 14 O s 161 -5.871009 6 C py
44 5.801902 2 C px 450 -5.672461 19 H s
75 -5.564402 3 C pz 362 -5.041386 13 O s
103 -4.818038 4 C py 130 -4.309223 5 C s
Vector 109 Occ=0.000000D+00 E= 2.740514D-01
MO Center= 6.9D-01, -6.2D-01, 4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 12.484089 9 N py 103 11.533374 4 C py
161 11.170107 6 C py 132 -9.781814 5 C py
14 8.548435 1 C s 304 -7.163940 11 O s
275 6.810280 10 O s 43 -5.864679 2 C s
334 -5.405705 12 N px 44 5.320893 2 C px
Vector 110 Occ=0.000000D+00 E= 2.772683D-01
MO Center= 1.1D+00, -3.0D-02, 3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.638774 4 C py 74 -8.339346 3 C py
45 7.612763 2 C py 161 6.657506 6 C py
190 -6.220684 7 C py 14 -5.893824 1 C s
44 -4.234668 2 C px 450 4.243335 19 H s
440 -4.213531 18 H s 248 -3.993873 9 N py
Vector 111 Occ=0.000000D+00 E= 2.848942D-01
MO Center= -1.1D+00, 5.4D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.495209 1 C s 333 -16.025099 12 N s
44 13.558186 2 C px 130 -10.694445 5 C s
43 -8.435436 2 C s 45 8.453449 2 C py
72 7.755352 3 C s 246 5.853628 9 N s
335 5.789025 12 N py 102 5.078796 4 C px
Vector 112 Occ=0.000000D+00 E= 2.871488D-01
MO Center= -5.5D-02, -3.8D-02, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.176041 4 C py 161 5.643708 6 C py
14 5.594812 1 C s 440 -5.224974 18 H s
102 4.673689 4 C px 155 -4.018106 6 C s
336 3.655739 12 N pz 439 -3.480902 18 H s
450 3.347465 19 H s 68 3.014048 3 C s
Vector 113 Occ=0.000000D+00 E= 2.926460D-01
MO Center= 3.4D-01, -1.7D-01, -5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.047388 1 C s 190 5.594067 7 C py
249 -3.902437 9 N pz 45 -3.522815 2 C py
333 3.151892 12 N s 189 3.083713 7 C px
133 2.799921 5 C pz 126 2.656371 5 C s
130 -2.569262 5 C s 74 2.546968 3 C py
Vector 114 Occ=0.000000D+00 E= 2.938973D-01
MO Center= -7.4D-03, 7.7D-02, 3.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.517463 1 C s 133 -5.390644 5 C pz
44 -5.100235 2 C px 249 4.787938 9 N pz
39 -4.165518 2 C s 10 3.329137 1 C s
429 -2.986433 17 H s 104 2.766838 4 C pz
430 -2.663384 17 H s 419 -2.266663 16 H s
Vector 115 Occ=0.000000D+00 E= 3.034952D-01
MO Center= -7.7D-01, 6.0D-02, 9.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 21.432615 2 C px 14 16.399074 1 C s
130 -12.163087 5 C s 43 -10.346540 2 C s
131 7.756006 5 C px 15 4.926436 1 C px
72 4.523435 3 C s 246 4.249326 9 N s
335 4.078948 12 N py 97 4.041603 4 C s
Vector 116 Occ=0.000000D+00 E= 3.114471D-01
MO Center= 1.2D+00, -5.5D-01, 8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.528383 1 C s 44 12.857437 2 C px
160 11.502619 6 C px 43 -10.754390 2 C s
130 -9.825394 5 C s 217 5.987124 8 O s
247 5.693856 9 N px 126 4.873886 5 C s
131 -4.790602 5 C px 189 -4.379491 7 C px
Vector 117 Occ=0.000000D+00 E= 3.159596D-01
MO Center= -3.3D-01, 6.3D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.425412 1 C s 44 9.968217 2 C px
130 -9.236704 5 C s 43 -8.989704 2 C s
74 8.062724 3 C py 333 -7.654619 12 N s
72 5.869095 3 C s 160 5.623569 6 C px
16 5.379477 1 C py 133 4.666134 5 C pz
Vector 118 Occ=0.000000D+00 E= 3.220156D-01
MO Center= -8.1D-01, 1.2D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 13.382953 3 C py 44 12.514719 2 C px
73 -12.125484 3 C px 102 8.284928 4 C px
333 -6.154175 12 N s 334 5.429364 12 N px
103 -4.931517 4 C py 72 4.855560 3 C s
130 -4.190151 5 C s 188 3.958053 7 C s
Vector 119 Occ=0.000000D+00 E= 3.291029D-01
MO Center= -1.7D-01, -4.3D-01, -2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.308549 1 C s 44 19.313592 2 C px
102 15.615602 4 C px 130 -11.690466 5 C s
43 -11.449638 2 C s 190 -9.018997 7 C py
131 -8.376075 5 C px 45 8.076643 2 C py
73 -7.749100 3 C px 72 7.299677 3 C s
Vector 120 Occ=0.000000D+00 E= 3.397936D-01
MO Center= -1.5D+00, -2.4D-01, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.196902 12 N s 73 8.472697 3 C px
102 -8.233881 4 C px 217 -7.824835 8 O s
74 -7.289380 3 C py 362 -5.167075 13 O s
248 4.908574 9 N py 103 3.998841 4 C py
131 3.943404 5 C px 335 3.864455 12 N py
Vector 121 Occ=0.000000D+00 E= 3.408430D-01
MO Center= -3.3D-01, -9.4D-02, -3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 13.577688 4 C px 73 -11.465534 3 C px
131 -8.924824 5 C px 248 -8.315650 9 N py
74 7.273565 3 C py 275 -7.020137 10 O s
132 6.518522 5 C py 189 -6.245117 7 C px
103 -6.170079 4 C py 160 4.606629 6 C px
Vector 122 Occ=0.000000D+00 E= 3.466986D-01
MO Center= -1.4D+00, 6.2D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.970885 2 C px 14 15.479641 1 C s
74 11.900652 3 C py 334 -8.846530 12 N px
130 -8.720636 5 C s 45 -8.422094 2 C py
43 -8.187569 2 C s 17 7.234388 1 C pz
362 6.911831 13 O s 75 6.863848 3 C pz
Vector 123 Occ=0.000000D+00 E= 3.516518D-01
MO Center= -4.8D-01, -8.0D-02, 5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.861629 2 C px 160 9.603364 6 C px
333 -8.132222 12 N s 45 7.863811 2 C py
190 -7.813047 7 C py 189 -7.466720 7 C px
391 7.255122 14 O s 248 6.712828 9 N py
73 -6.400577 3 C px 420 -5.437559 16 H s
Vector 124 Occ=0.000000D+00 E= 3.533550D-01
MO Center= 2.0D-01, 3.7D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.657008 1 C s 44 16.055992 2 C px
102 14.390740 4 C px 43 -13.511484 2 C s
130 -12.081496 5 C s 74 10.018850 3 C py
246 -7.014395 9 N s 103 -6.899832 4 C py
304 6.414579 11 O s 248 -5.786736 9 N py
Vector 125 Occ=0.000000D+00 E= 3.677239D-01
MO Center= -9.1D-01, 9.9D-03, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.077930 1 C s 44 13.653930 2 C px
190 -11.628503 7 C py 391 -9.825107 14 O s
45 9.589393 2 C py 43 -8.608480 2 C s
102 8.559461 4 C px 333 8.198905 12 N s
217 -7.776418 8 O s 130 -7.208166 5 C s
Vector 126 Occ=0.000000D+00 E= 3.831137D-01
MO Center= 9.5D-01, 5.7D-02, 7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.188310 1 C s 44 22.144487 2 C px
130 -14.356549 5 C s 246 -13.688648 9 N s
43 -12.066945 2 C s 333 -11.777866 12 N s
131 11.485341 5 C px 247 -9.238425 9 N px
72 8.681646 3 C s 362 7.724747 13 O s
Vector 127 Occ=0.000000D+00 E= 3.905694D-01
MO Center= 1.1D+00, 1.7D-01, 5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 25.718492 9 N s 14 -20.974392 1 C s
131 -14.525160 5 C px 333 -14.033117 12 N s
44 -13.414323 2 C px 275 -11.449215 10 O s
130 10.197237 5 C s 304 -9.898224 11 O s
247 7.443127 9 N px 43 7.106591 2 C s
Vector 128 Occ=0.000000D+00 E= 3.994867D-01
MO Center= -4.7D-01, 5.4D-01, 8.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 20.710145 12 N s 74 -12.632019 3 C py
362 -11.832494 13 O s 335 7.359064 12 N py
131 -7.219652 5 C px 14 -6.953402 1 C s
190 -6.869393 7 C py 45 6.147124 2 C py
160 5.677339 6 C px 44 -5.402836 2 C px
Vector 129 Occ=0.000000D+00 E= 4.032773D-01
MO Center= -4.6D-01, -2.5D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.805213 2 C px 73 -10.282584 3 C px
333 -7.623438 12 N s 102 7.444104 4 C px
189 -6.048250 7 C px 160 5.394317 6 C px
39 -5.026914 2 C s 188 5.028585 7 C s
391 4.970427 14 O s 74 4.901240 3 C py
Vector 130 Occ=0.000000D+00 E= 4.147654D-01
MO Center= -9.0D-01, -2.1D-01, 8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 12.913922 14 O s 333 -8.763798 12 N s
334 8.497310 12 N px 362 -8.009720 13 O s
336 7.816392 12 N pz 248 -6.099243 9 N py
102 6.020571 4 C px 217 -5.981509 8 O s
190 -5.527483 7 C py 155 5.462739 6 C s
Vector 131 Occ=0.000000D+00 E= 4.196022D-01
MO Center= 1.8D-01, -4.7D-03, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 23.963167 12 N s 14 20.298992 1 C s
74 -15.549790 3 C py 44 15.412567 2 C px
130 -10.994360 5 C s 131 9.784583 5 C px
43 -9.202459 2 C s 73 8.881889 3 C px
391 -8.604579 14 O s 304 7.787384 11 O s
Vector 132 Occ=0.000000D+00 E= 4.347312D-01
MO Center= 7.8D-01, -1.6D-01, 4.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.425868 1 C s 131 19.428033 5 C px
246 -18.732304 9 N s 44 18.183478 2 C px
130 -15.796312 5 C s 43 -14.331072 2 C s
275 10.787742 10 O s 97 9.498019 4 C s
247 -8.543789 9 N px 184 -7.253967 7 C s
Vector 133 Occ=0.000000D+00 E= 4.416448D-01
MO Center= -4.9D-01, -4.0D-01, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.521936 1 C s 43 -10.060590 2 C s
391 -9.827070 14 O s 130 -9.184699 5 C s
44 8.779989 2 C px 246 -8.718009 9 N s
334 -7.446774 12 N px 131 7.205412 5 C px
362 6.726869 13 O s 304 6.088270 11 O s
Vector 134 Occ=0.000000D+00 E= 4.461965D-01
MO Center= -3.2D-01, -2.2D-01, 2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.696702 1 C s 43 -8.746746 2 C s
44 8.511860 2 C px 304 -8.105512 11 O s
130 -7.959931 5 C s 246 6.575724 9 N s
74 6.066837 3 C py 190 5.814106 7 C py
391 4.366058 14 O s 248 4.195031 9 N py
Vector 135 Occ=0.000000D+00 E= 4.550673D-01
MO Center= -3.4D-01, -4.6D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.536226 1 C s 43 -25.612500 2 C s
44 25.103365 2 C px 130 -21.847704 5 C s
246 19.608873 9 N s 304 -11.485011 11 O s
15 9.471857 1 C px 10 7.992833 1 C s
102 7.863276 4 C px 101 -6.375707 4 C s
Vector 136 Occ=0.000000D+00 E= 4.592735D-01
MO Center= -6.1D-01, 2.5D-01, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.344701 1 C s 43 -14.143140 2 C s
130 -11.522182 5 C s 362 -10.926241 13 O s
44 10.358816 2 C px 73 10.396616 3 C px
391 7.194261 14 O s 336 7.039664 12 N pz
15 6.956311 1 C px 333 6.472227 12 N s
Vector 137 Occ=0.000000D+00 E= 4.614330D-01
MO Center= -3.3D-02, -7.2D-01, 6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 43.426998 1 C s 43 -24.392365 2 C s
44 23.773793 2 C px 130 -21.095902 5 C s
74 15.836909 3 C py 333 -14.012303 12 N s
102 12.325945 4 C px 362 9.663057 13 O s
15 9.261272 1 C px 72 7.598851 3 C s
Vector 138 Occ=0.000000D+00 E= 4.706335D-01
MO Center= 6.8D-01, -1.4D+00, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.594622 1 C s 44 10.104872 2 C px
43 -9.956545 2 C s 130 -8.677896 5 C s
248 -8.138592 9 N py 102 7.939654 4 C px
304 7.978623 11 O s 74 7.324801 3 C py
275 -6.745455 10 O s 333 -6.015804 12 N s
Vector 139 Occ=0.000000D+00 E= 4.764042D-01
MO Center= -1.4D+00, 5.5D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.546721 1 C s 391 14.319714 14 O s
44 13.548277 2 C px 43 -11.298926 2 C s
130 -10.949875 5 C s 362 -10.388784 13 O s
275 10.156399 10 O s 248 7.930946 9 N py
304 -7.918080 11 O s 336 7.605964 12 N pz
Vector 140 Occ=0.000000D+00 E= 4.915566D-01
MO Center= 1.5D-01, -1.5D-01, -7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.616361 1 C s 275 15.082726 10 O s
248 14.256929 9 N py 131 12.726794 5 C px
246 -10.882338 9 N s 73 10.581975 3 C px
44 10.510644 2 C px 130 -9.981270 5 C s
304 -9.714260 11 O s 391 -9.479063 14 O s
Vector 141 Occ=0.000000D+00 E= 4.940615D-01
MO Center= 1.7D-01, -3.5D-01, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.883813 1 C s 44 18.168367 2 C px
130 -14.493583 5 C s 43 -13.338839 2 C s
304 8.004307 11 O s 131 7.604891 5 C px
184 -7.632065 7 C s 102 7.110561 4 C px
246 -6.782540 9 N s 15 6.731972 1 C px
Vector 142 Occ=0.000000D+00 E= 5.013620D-01
MO Center= 9.3D-01, -4.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 17.370344 9 N py 275 16.138849 10 O s
304 -15.952601 11 O s 14 -15.485571 1 C s
44 -9.111867 2 C px 102 -8.830073 4 C px
130 7.599086 5 C s 43 6.955146 2 C s
161 6.954129 6 C py 103 6.861341 4 C py
center of mass
--------------
x = 0.07309282 y = 0.05913551 z = 0.00754916
moments of inertia (a.u.)
------------------
2014.950851687127 443.121220396603 -109.824622379459
443.121220396603 3201.356246980585 -136.095342498044
-109.824622379459 -136.095342498044 5046.415164348664
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 -0.857852 -0.285891 -0.285891 -0.286071
1 0 1 0 -1.809340 -0.881920 -0.881920 -0.045500
1 0 0 1 -0.095296 -0.210912 -0.210912 0.326529
2 2 0 0 -70.821213 -847.301639 -847.301639 1623.782064
2 1 1 0 3.820777 105.960046 105.960046 -208.099314
2 1 0 1 -1.171361 -29.186628 -29.186628 57.201896
2 0 2 0 -58.370446 -534.225128 -534.225128 1010.079810
2 0 1 1 -0.789171 -35.936382 -35.936382 71.083593
2 0 0 2 -59.755161 -52.627022 -52.627022 45.498884
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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
O 0.60 49 19.0 434
N 0.65 49 17.0 434
H 0.35 45 17.0 434
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.530411 -1.216920 -0.167721 0.000417 0.000279 -0.000315
2 C -2.707979 -0.948097 -0.098586 -0.000563 0.000260 0.000285
3 C -1.412172 1.360019 0.091502 -0.000065 0.000358 0.000640
4 C 1.208407 1.582969 0.221893 -0.000026 0.000179 -0.000796
5 C 2.604419 -0.630569 0.067372 0.000273 -0.000138 0.000469
6 C 1.462524 -2.992325 -0.137565 0.000168 0.000042 0.000127
7 C -1.170839 -3.139465 -0.184568 0.000147 -0.000623 -0.000029
8 O -2.398545 -5.407219 -0.337784 0.000838 -0.001145 0.000291
9 N 5.397723 -0.486023 0.103540 0.000843 -0.000032 -0.000342
10 O 6.571569 -2.470624 -0.278000 -0.000731 -0.000299 -0.000459
11 O 6.357401 1.599543 0.512199 -0.000723 0.000336 0.000458
12 N -2.842554 3.768291 0.113396 -0.000683 0.000579 -0.000737
13 O -2.102969 5.425826 1.577361 0.000377 -0.000322 0.000548
14 O -4.642359 3.950627 -1.360970 0.000507 -0.000779 -0.000153
15 H -6.482813 0.312439 0.851830 -0.000210 0.000409 0.000318
16 H -6.089590 -3.040029 0.641436 -0.000119 -0.000368 0.000210
17 H -6.219025 -1.156094 -2.129610 -0.000135 0.000023 -0.000517
18 H 2.122085 3.411843 0.425023 0.000187 0.000347 0.000213
19 H 2.649198 -4.673611 -0.256336 0.000282 -0.000362 -0.000079
20 H -1.156573 -6.754826 -0.380774 -0.000784 0.001258 -0.000134
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 24.09 |
----------------------------------------
| WALL | 0.01 | 24.27 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -755.24713909 -4.2D-05 0.00145 0.00028 0.00891 0.03782 796.2
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.50077 0.00002
2 Stretch 1 15 1.09547 0.00056
3 Stretch 1 16 1.09619 0.00044
4 Stretch 1 17 1.10075 0.00053
5 Stretch 2 3 1.40433 0.00005
6 Stretch 2 7 1.41720 0.00069
7 Stretch 3 4 1.39347 0.00005
8 Stretch 3 12 1.48229 -0.00055
9 Stretch 4 5 1.38726 0.00028
10 Stretch 4 18 1.08718 0.00041
11 Stretch 5 6 1.39243 0.00014
12 Stretch 5 9 1.48025 -0.00061
13 Stretch 6 7 1.39591 0.00021
14 Stretch 6 19 1.09080 0.00046
15 Stretch 7 8 1.36702 -0.00013
16 Stretch 8 20 0.97005 -0.00145
17 Stretch 9 10 1.23675 -0.00004
18 Stretch 9 11 1.23397 0.00008
19 Stretch 12 13 1.23397 0.00023
20 Stretch 12 14 1.23496 -0.00035
21 Bend 1 2 3 124.75904 -0.00024
22 Bend 1 2 7 119.52911 0.00030
23 Bend 2 1 15 112.07530 -0.00004
24 Bend 2 1 16 110.03179 0.00001
25 Bend 2 1 17 110.46750 -0.00002
26 Bend 2 3 4 124.27142 0.00016
27 Bend 2 3 12 119.93269 -0.00029
28 Bend 2 7 6 121.78718 -0.00014
29 Bend 2 7 8 116.57905 0.00019
30 Bend 3 2 7 115.70311 -0.00007
31 Bend 3 4 5 117.09971 -0.00006
32 Bend 3 4 18 121.52345 0.00004
33 Bend 3 12 13 117.00560 -0.00017
34 Bend 3 12 14 117.13275 -0.00045
35 Bend 4 3 12 115.78568 0.00012
36 Bend 4 5 6 122.09768 0.00021
37 Bend 4 5 9 119.16763 -0.00012
38 Bend 5 4 18 121.37593 0.00003
39 Bend 5 6 7 118.99099 -0.00011
40 Bend 5 6 19 119.12664 0.00004
41 Bend 5 9 10 117.10088 -0.00034
42 Bend 5 9 11 117.35151 -0.00034
43 Bend 6 5 9 118.73341 -0.00010
44 Bend 6 7 8 121.63150 -0.00005
45 Bend 7 6 19 121.88237 0.00006
46 Bend 7 8 20 108.95021 -0.00026
47 Bend 10 9 11 125.54760 0.00068
48 Bend 13 12 14 125.85183 0.00062
49 Bend 15 1 16 109.48836 -0.00000
50 Bend 15 1 17 106.89415 0.00003
51 Bend 16 1 17 107.74518 0.00002
52 Torsion 1 2 3 4 178.21082 0.00010
53 Torsion 1 2 3 12 -3.00232 -0.00004
54 Torsion 1 2 7 6 179.69336 -0.00014
55 Torsion 1 2 7 8 0.23267 -0.00009
56 Torsion 2 3 4 5 2.22110 0.00003
57 Torsion 2 3 4 18 -178.12057 -0.00002
58 Torsion 2 3 12 13 140.00108 -0.00008
59 Torsion 2 3 12 14 -41.07152 -0.00001
60 Torsion 2 7 6 5 1.74315 0.00007
61 Torsion 2 7 6 19 -178.27001 0.00008
62 Torsion 2 7 8 20 -179.89696 -0.00011
63 Torsion 3 2 1 15 -28.75592 -0.00004
64 Torsion 3 2 1 16 -150.83264 -0.00002
65 Torsion 3 2 1 17 90.32823 -0.00004
66 Torsion 3 2 7 6 -1.33080 -0.00008
67 Torsion 3 2 7 8 179.20851 -0.00003
68 Torsion 3 4 5 6 -1.77337 -0.00004
69 Torsion 3 4 5 9 177.80938 -0.00013
70 Torsion 4 3 2 7 -0.70449 0.00003
71 Torsion 4 3 12 13 -41.11228 -0.00021
72 Torsion 4 3 12 14 137.81512 -0.00014
73 Torsion 4 5 6 7 -0.11837 -0.00001
74 Torsion 4 5 6 19 179.89443 -0.00002
75 Torsion 4 5 9 10 -173.33148 0.00026
76 Torsion 4 5 9 11 6.70446 0.00025
77 Torsion 5 4 3 12 -176.61132 0.00017
78 Torsion 5 6 7 8 -178.82332 0.00001
79 Torsion 6 5 4 18 178.56777 0.00001
80 Torsion 6 5 9 10 6.26542 0.00017
81 Torsion 6 5 9 11 -173.69865 0.00017
82 Torsion 6 7 8 20 0.64145 -0.00006
83 Torsion 7 2 1 15 150.12081 0.00003
84 Torsion 7 2 1 16 28.04409 0.00005
85 Torsion 7 2 1 17 -90.79504 0.00003
86 Torsion 7 2 3 12 178.08236 -0.00012
87 Torsion 7 6 5 9 -179.70287 0.00008
88 Torsion 8 7 6 19 1.16352 0.00002
89 Torsion 9 5 4 18 -1.84948 -0.00008
90 Torsion 9 5 6 19 0.30993 0.00007
91 Torsion 12 3 4 18 3.04700 0.00012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
N 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
O 0.60 49 19.0 434
N 0.65 49 17.0 434
H 0.35 45 17.0 434
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 : 3.61254E-07
Largest S eigenvalue : 6.04582E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.61D-07 1.00D-06 1.10D-06 2.83D-06 3.62D-06 6.05D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Time after variat. SCF: 788.5
Time prior to 1st pass: 788.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248400
Stack Space remaining (MW): 62.26 62256204
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -755.2468176704 -1.64D+03 1.86D-04 2.73D-03 799.3
d= 0,ls=0.0,diis 2 -755.2471762142 -3.59D-04 3.78D-05 6.29D-05 810.1
d= 0,ls=0.0,diis 3 -755.2471558216 2.04D-05 3.10D-05 2.73D-04 821.0
d= 0,ls=0.0,diis 4 -755.2471714430 -1.56D-05 1.45D-05 1.05D-04 831.8
d= 0,ls=0.0,diis 5 -755.2471807879 -9.34D-06 4.18D-06 1.21D-05 842.7
d= 0,ls=0.0,diis 6 -755.2471819202 -1.13D-06 6.20D-07 8.51D-08 853.5
d= 0,ls=0.0,diis 7 -755.2471819237 -3.50D-09 3.46D-07 5.56D-08 864.4
Total DFT energy = -755.247181923682
One electron energy = -2785.872060420980
Coulomb energy = 1242.239418588985
Exchange-Corr. energy = -95.992440700471
Nuclear repulsion energy = 884.377900608783
Numeric. integr. density = 101.999952808145
Total iterative time = 75.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.911032D+00
MO Center= -2.9D+00, -6.5D-01, -8.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565829 1 C s 2 0.450758 1 C s
Vector 15 Occ=2.000000D+00 E=-1.152298D+00
MO Center= -1.6D+00, 2.2D+00, 6.2D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.395687 12 N s 354 0.263436 13 O s
383 0.264134 14 O s 329 0.150820 12 N s
Vector 16 Occ=2.000000D+00 E=-1.149372D+00
MO Center= 3.1D+00, -2.4D-01, 6.6D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.396549 9 N s 296 0.264181 11 O s
267 0.261529 10 O s
Vector 17 Occ=2.000000D+00 E=-1.022771D+00
MO Center= -1.0D+00, -2.7D+00, -1.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.502871 8 O s 213 0.338941 8 O s
205 -0.169764 8 O s
Vector 18 Occ=2.000000D+00 E=-9.908046D-01
MO Center= -1.7D+00, 2.3D+00, 6.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.357270 13 O s 383 -0.357585 14 O s
387 -0.232872 14 O s 358 0.230945 13 O s
Vector 19 Occ=2.000000D+00 E=-9.877999D-01
MO Center= 3.2D+00, -2.5D-01, 6.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.355503 10 O s 296 -0.353503 11 O s
271 0.250157 10 O s 300 -0.247925 11 O s
240 -0.208852 9 N py
Vector 20 Occ=2.000000D+00 E=-8.489484D-01
MO Center= 3.2D-02, -1.4D-01, 7.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.244558 3 C s 122 0.232106 5 C s
93 0.203511 4 C s 35 0.185216 2 C s
151 0.165945 6 C s
Vector 21 Occ=2.000000D+00 E=-7.831785D-01
MO Center= 2.4D-01, -5.1D-02, 8.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.272454 5 C s 64 -0.213020 3 C s
35 -0.198163 2 C s 151 0.156617 6 C s
Vector 22 Occ=2.000000D+00 E=-7.483471D-01
MO Center= -6.7D-01, -2.5D-01, -1.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.250897 7 C s 35 0.187205 2 C s
93 -0.187089 4 C s 64 -0.174282 3 C s
Vector 23 Occ=2.000000D+00 E=-7.015278D-01
MO Center= -2.0D-01, -6.9D-01, -3.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.262298 1 C s 151 -0.206427 6 C s
14 0.181428 1 C s 238 0.169914 9 N s
Vector 24 Occ=2.000000D+00 E=-6.699364D-01
MO Center= 6.3D-02, 5.9D-01, 3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.294023 4 C s 325 -0.215393 12 N s
151 -0.174489 6 C s 383 0.153910 14 O s
Vector 25 Occ=2.000000D+00 E=-6.308595D-01
MO Center= -8.0D-01, -1.0D+00, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.285002 1 C s 151 0.184736 6 C s
238 -0.169567 9 N s 180 -0.168332 7 C s
Vector 26 Occ=2.000000D+00 E=-6.013060D-01
MO Center= -9.5D-01, -8.2D-01, -3.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.203700 8 O py 35 -0.167681 2 C s
180 0.165107 7 C s
Vector 27 Occ=2.000000D+00 E=-5.517591D-01
MO Center= 3.9D-01, 3.0D-01, -2.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -0.210373 9 N s 122 0.197164 5 C s
325 0.188819 12 N s 387 -0.174923 14 O s
383 -0.167458 14 O s 267 0.160919 10 O s
271 0.158550 10 O s 296 0.158346 11 O s
300 0.155031 11 O s
Vector 28 Occ=2.000000D+00 E=-5.332440D-01
MO Center= 2.3D-01, 4.6D-01, 3.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.239017 1 C s 325 -0.179232 12 N s
358 0.172690 13 O s 354 0.170675 13 O s
44 0.168695 2 C px 300 0.168959 11 O s
296 0.166760 11 O s 383 0.166131 14 O s
387 0.166670 14 O s 238 -0.150716 9 N s
Vector 29 Occ=2.000000D+00 E=-5.166353D-01
MO Center= 5.0D-01, -2.6D-01, -1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.287542 1 C s 44 0.206622 2 C px
271 0.150361 10 O s
Vector 30 Occ=2.000000D+00 E=-5.092843D-01
MO Center= -1.7D-01, 5.8D-01, 3.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.161149 12 N pz
Vector 31 Occ=2.000000D+00 E=-5.011086D-01
MO Center= 2.8D+00, -2.3D-01, 7.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.331271 9 N pz 237 0.215163 9 N pz
245 0.207698 9 N pz 299 0.168080 11 O pz
270 0.162164 10 O pz
Vector 32 Occ=2.000000D+00 E=-4.896220D-01
MO Center= -1.1D-01, 8.2D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.161237 13 O s 354 0.151767 13 O s
Vector 33 Occ=2.000000D+00 E=-4.833477D-01
MO Center= -1.5D+00, 1.2D+00, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.236609 14 O s 383 0.203557 14 O s
328 0.187948 12 N pz 384 -0.181111 14 O px
14 0.178095 1 C s 358 -0.167852 13 O s
356 -0.155878 13 O py
Vector 34 Occ=2.000000D+00 E=-4.734146D-01
MO Center= 2.1D+00, 1.8D-01, 8.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.217182 9 N py 300 -0.211749 11 O s
271 0.210268 10 O s 267 0.169251 10 O s
296 -0.167166 11 O s 298 -0.155768 11 O py
Vector 35 Occ=2.000000D+00 E=-4.650708D-01
MO Center= 1.0D-01, -3.7D-01, 1.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.139078 2 C s
Vector 36 Occ=2.000000D+00 E=-4.541522D-01
MO Center= -5.4D-01, 3.5D-01, 2.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.139609 4 C px 326 0.137038 12 N px
Vector 37 Occ=2.000000D+00 E=-4.251564D-01
MO Center= -1.3D+00, -1.1D+00, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.185314 7 C pz 212 0.181787 8 O pz
216 0.156776 8 O pz 38 0.154169 2 C pz
Vector 38 Occ=2.000000D+00 E=-3.981881D-01
MO Center= -5.1D-01, -2.8D-01, 4.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.182766 4 C py
Vector 39 Occ=2.000000D+00 E=-3.943435D-01
MO Center= -8.5D-01, -1.3D+00, -6.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.207471 8 O px 214 0.173757 8 O px
Vector 40 Occ=2.000000D+00 E=-3.817292D-01
MO Center= -2.1D+00, -1.2D+00, -2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231507 1 C pz 428 -0.197171 17 H s
212 -0.195138 8 O pz 216 -0.166558 8 O pz
5 0.163331 1 C pz
Vector 41 Occ=2.000000D+00 E=-3.669171D-01
MO Center= -1.6D+00, -9.7D-01, -1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.173356 7 C px 408 -0.160108 15 H s
36 -0.150845 2 C px
Vector 42 Occ=2.000000D+00 E=-3.582982D-01
MO Center= -1.5D+00, -1.1D+00, -3.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.210904 8 O px 8 -0.181758 1 C py
214 0.164874 8 O px 418 0.152420 16 H s
Vector 43 Occ=2.000000D+00 E=-3.511878D-01
MO Center= -9.9D-02, -5.3D-01, -2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.218948 8 O pz 216 0.193271 8 O pz
96 -0.189483 4 C pz 125 -0.173263 5 C pz
67 -0.162769 3 C pz
Vector 44 Occ=2.000000D+00 E=-2.997009D-01
MO Center= -1.7D+00, 2.4D+00, 7.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.242181 1 C s 386 -0.228073 14 O pz
74 0.222334 3 C py 357 0.221797 13 O pz
44 0.207544 2 C px 390 -0.205156 14 O pz
355 -0.203690 13 O px 361 0.194486 13 O pz
384 0.191512 14 O px 333 -0.189703 12 N s
Vector 45 Occ=2.000000D+00 E=-2.989349D-01
MO Center= 3.1D+00, -1.5D-01, 7.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -0.315723 11 O pz 270 0.292892 10 O pz
303 -0.275838 11 O pz 274 0.256595 10 O pz
295 -0.215841 11 O pz 266 0.200412 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.887285D-01
MO Center= -9.2D-02, 3.5D-01, 9.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.184492 13 O px 67 0.174883 3 C pz
154 -0.168240 6 C pz 125 -0.167238 5 C pz
359 0.163111 13 O px
Vector 47 Occ=2.000000D+00 E=-2.872917D-01
MO Center= 9.3D-01, 6.7D-01, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.234923 1 C s 268 -0.217528 10 O px
385 -0.206682 14 O py 297 -0.201957 11 O px
272 -0.193686 10 O px 44 0.190767 2 C px
389 -0.187117 14 O py 301 -0.179435 11 O px
264 -0.153043 10 O px
Vector 48 Occ=2.000000D+00 E=-2.790190D-01
MO Center= 4.6D-01, 1.1D+00, 7.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.274964 1 C s 297 -0.196626 11 O px
385 0.186928 14 O py 356 0.183610 13 O py
268 -0.181057 10 O px 44 0.176297 2 C px
301 -0.175950 11 O px 389 0.171068 14 O py
333 0.163972 12 N s 272 -0.161787 10 O px
Vector 49 Occ=2.000000D+00 E=-2.646948D-01
MO Center= 2.9D+00, -3.7D-02, 8.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.259947 11 O px 301 0.246049 11 O px
268 -0.218767 10 O px 272 -0.211202 10 O px
269 -0.204989 10 O py 298 -0.184459 11 O py
293 0.177763 11 O px 273 -0.169880 10 O py
14 -0.164565 1 C s 248 0.163351 9 N py
Vector 50 Occ=2.000000D+00 E=-2.590266D-01
MO Center= -1.1D+00, 1.3D+00, -2.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.244022 14 O py 389 0.230562 14 O py
355 0.170739 13 O px 381 0.168029 14 O py
359 0.150787 13 O px
Vector 51 Occ=2.000000D+00 E=-2.473930D-01
MO Center= -3.3D-01, -8.4D-01, -2.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.228899 8 O pz 216 0.215404 8 O pz
96 0.199427 4 C pz 183 -0.181004 7 C pz
100 0.165518 4 C pz 187 -0.157452 7 C pz
208 0.156541 8 O pz 154 -0.154976 6 C pz
Vector 52 Occ=0.000000D+00 E=-1.466442D-01
MO Center= 1.3D+00, -4.2D-02, 2.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.253782 9 N pz 241 0.240987 9 N pz
303 -0.207834 11 O pz 299 -0.198801 11 O pz
274 -0.197794 10 O pz 270 -0.185651 10 O pz
42 0.176574 2 C pz 158 -0.175068 6 C pz
38 0.171098 2 C pz 237 0.158291 9 N pz
Vector 53 Occ=0.000000D+00 E=-1.385954D-01
MO Center= -3.7D-01, 1.5D+00, 5.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.248211 1 C s 332 -0.222095 12 N pz
328 -0.204563 12 N pz 330 0.191810 12 N px
326 0.174014 12 N px 390 0.171847 14 O pz
245 -0.169547 9 N pz 100 0.163065 4 C pz
361 0.162813 13 O pz 44 0.161900 2 C px
Vector 54 Occ=0.000000D+00 E=-7.223407D-02
MO Center= -3.4D-01, -9.2D-02, 2.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.655102 1 C s 75 0.345922 3 C pz
187 -0.330675 7 C pz 43 -0.327739 2 C s
71 0.318369 3 C pz 162 0.304750 6 C pz
44 0.294065 2 C px 130 -0.286017 5 C s
158 0.260383 6 C pz 67 0.249799 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.941303D-02
MO Center= 5.0D-01, -3.8D-01, -2.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.370101 2 C pz 129 0.342230 5 C pz
42 0.299326 2 C pz 133 0.286922 5 C pz
245 -0.262287 9 N pz 125 0.252576 5 C pz
187 -0.246115 7 C pz 75 -0.243769 3 C pz
241 -0.230342 9 N pz 38 0.217916 2 C pz
Vector 56 Occ=0.000000D+00 E=-4.770807D-02
MO Center= -3.3D-01, -3.6D+00, -1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.020186 1 C s 450 -0.937327 19 H s
460 -0.854833 20 H s 160 0.666379 6 C px
459 -0.669531 20 H s 131 -0.452685 5 C px
217 0.428458 8 O s 333 0.415517 12 N s
44 0.404153 2 C px 74 -0.363280 3 C py
Vector 57 Occ=0.000000D+00 E=-1.751907D-02
MO Center= -2.2D+00, -1.1D+00, -7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.407308 1 C s 43 -2.257804 2 C s
130 -2.113535 5 C s 246 1.440989 9 N s
430 -1.248029 17 H s 333 1.073909 12 N s
44 1.024387 2 C px 450 0.984341 19 H s
410 -0.887516 15 H s 10 0.774062 1 C s
Vector 58 Occ=0.000000D+00 E=-9.369958D-03
MO Center= 9.8D-01, 9.9D-02, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.342082 18 H s 131 1.923595 5 C px
450 1.903463 19 H s 103 -1.626887 4 C py
246 -1.585832 9 N s 160 -1.423955 6 C px
102 -1.340519 4 C px 74 0.888395 3 C py
460 -0.797181 20 H s 161 0.662215 6 C py
Vector 59 Occ=0.000000D+00 E= 9.454081D-03
MO Center= -9.2D-01, 5.5D-02, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.532091 1 C s 246 -3.598690 9 N s
333 -2.792885 12 N s 131 2.562376 5 C px
161 1.922313 6 C py 410 -1.829535 15 H s
72 1.473812 3 C s 450 1.273066 19 H s
190 -1.172917 7 C py 188 1.118763 7 C s
Vector 60 Occ=0.000000D+00 E= 1.636492D-02
MO Center= -2.3D+00, -1.0D+00, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.309693 1 C s 430 -3.223574 17 H s
420 2.347881 16 H s 43 -1.365442 2 C s
131 1.259679 5 C px 17 -1.176802 1 C pz
246 -1.160032 9 N s 15 1.102216 1 C px
130 -1.037247 5 C s 73 0.997587 3 C px
Vector 61 Occ=0.000000D+00 E= 1.789061D-02
MO Center= 5.3D-01, -8.2D-01, -9.1D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.207400 1 C s 450 -4.044061 19 H s
103 -3.025095 4 C py 440 2.946603 18 H s
74 2.621132 3 C py 161 -2.248070 6 C py
160 1.710118 6 C px 43 -1.594184 2 C s
44 1.549574 2 C px 45 -1.483739 2 C py
Vector 62 Occ=0.000000D+00 E= 2.626236D-02
MO Center= -2.2D+00, -5.5D-01, 6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 3.289042 16 H s 410 -2.572097 15 H s
440 1.569841 18 H s 16 1.530876 1 C py
333 1.372111 12 N s 131 1.303152 5 C px
450 -1.139066 19 H s 73 1.025462 3 C px
74 -0.944063 3 C py 102 -0.843139 4 C px
Vector 63 Occ=0.000000D+00 E= 3.257804D-02
MO Center= -3.0D-01, -8.8D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.968195 1 C s 44 2.562070 2 C px
43 -2.520154 2 C s 130 -2.310817 5 C s
430 1.787835 17 H s 162 1.409327 6 C pz
410 -1.309938 15 H s 102 1.208781 4 C px
133 -1.202173 5 C pz 104 1.156921 4 C pz
Vector 64 Occ=0.000000D+00 E= 4.244875D-02
MO Center= -1.2D+00, -3.7D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.144637 1 C s 43 -4.064480 2 C s
130 -3.477590 5 C s 74 3.157427 3 C py
44 3.037751 2 C px 131 -2.669259 5 C px
15 2.469818 1 C px 102 2.316708 4 C px
333 -2.309172 12 N s 246 2.190073 9 N s
Vector 65 Occ=0.000000D+00 E= 5.379245D-02
MO Center= -7.4D-01, -3.1D-01, -7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.360683 1 C s 44 5.391213 2 C px
43 -5.313330 2 C s 130 -4.426504 5 C s
15 3.656761 1 C px 73 2.492000 3 C px
333 2.391155 12 N s 131 2.334781 5 C px
161 2.280977 6 C py 410 2.210885 15 H s
Vector 66 Occ=0.000000D+00 E= 5.832969D-02
MO Center= -4.7D-01, -1.7D+00, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.857360 3 C py 190 4.086150 7 C py
14 3.459993 1 C s 460 3.029511 20 H s
246 -2.556486 9 N s 44 2.481885 2 C px
43 -2.333160 2 C s 333 -2.184727 12 N s
131 2.093006 5 C px 440 -2.053603 18 H s
Vector 67 Occ=0.000000D+00 E= 6.122673D-02
MO Center= 2.1D-01, -4.8D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.713121 19 H s 131 -2.364718 5 C px
74 2.226052 3 C py 73 -2.184912 3 C px
43 -1.806928 2 C s 333 -1.793000 12 N s
246 1.563463 9 N s 130 -1.502824 5 C s
440 1.480290 18 H s 161 1.348979 6 C py
Vector 68 Occ=0.000000D+00 E= 6.962357D-02
MO Center= -1.2D-02, -5.5D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.363035 1 C s 43 -5.047722 2 C s
130 -4.320089 5 C s 15 2.483342 1 C px
246 2.413630 9 N s 44 2.236007 2 C px
101 -1.928366 4 C s 333 -1.869340 12 N s
74 1.792822 3 C py 450 1.737545 19 H s
Vector 69 Occ=0.000000D+00 E= 7.254906D-02
MO Center= 1.4D-01, -3.4D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.499699 1 C s 43 -10.441979 2 C s
44 10.458354 2 C px 130 -9.401307 5 C s
15 5.243686 1 C px 74 4.651214 3 C py
102 3.984126 4 C px 72 3.692093 3 C s
333 -3.252406 12 N s 246 2.999524 9 N s
Vector 70 Occ=0.000000D+00 E= 7.749864D-02
MO Center= -6.7D-01, -6.7D-01, 9.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -2.801442 19 H s 46 2.738519 2 C pz
430 -2.671208 17 H s 72 2.332797 3 C s
17 -2.155741 1 C pz 440 -2.126817 18 H s
191 -1.992038 7 C pz 75 -1.942262 3 C pz
161 -1.913229 6 C py 101 1.839758 4 C s
Vector 71 Occ=0.000000D+00 E= 7.765572D-02
MO Center= -1.2D-01, -1.6D+00, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.032789 1 C s 43 -9.903693 2 C s
130 -8.294374 5 C s 44 7.967864 2 C px
190 -5.934412 7 C py 333 4.456890 12 N s
15 4.164457 1 C px 450 4.122571 19 H s
161 3.969162 6 C py 246 3.529181 9 N s
Vector 72 Occ=0.000000D+00 E= 8.669457D-02
MO Center= -7.6D-01, -2.9D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.841155 1 C py 333 2.398575 12 N s
410 -2.324512 15 H s 162 -2.312827 6 C pz
103 -2.225516 4 C py 191 1.953770 7 C pz
391 -1.791740 14 O s 420 1.721138 16 H s
131 1.710440 5 C px 440 1.594721 18 H s
Vector 73 Occ=0.000000D+00 E= 9.379534D-02
MO Center= -2.1D-01, -2.4D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 3.644340 18 H s 103 -3.186626 4 C py
161 -3.154764 6 C py 450 -3.042761 19 H s
75 -2.694840 3 C pz 410 2.645429 15 H s
73 2.517990 3 C px 333 2.499137 12 N s
15 2.436920 1 C px 420 2.103302 16 H s
Vector 74 Occ=0.000000D+00 E= 9.519629D-02
MO Center= -2.2D-01, -2.4D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.968300 4 C py 246 2.868857 9 N s
333 -2.858942 12 N s 16 2.373076 1 C py
440 -2.348778 18 H s 161 2.319492 6 C py
450 2.117807 19 H s 362 2.055200 13 O s
430 -1.838673 17 H s 14 1.736171 1 C s
Vector 75 Occ=0.000000D+00 E= 1.031744D-01
MO Center= -5.8D-01, -8.3D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.444307 6 C px 450 -3.853701 19 H s
44 3.441964 2 C px 131 -2.978848 5 C px
248 2.935460 9 N py 189 -2.893776 7 C px
246 2.714914 9 N s 304 -2.597198 11 O s
132 -2.380381 5 C py 410 2.368321 15 H s
Vector 76 Occ=0.000000D+00 E= 1.067759D-01
MO Center= -1.6D-01, 4.2D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.643308 1 C s 44 12.903599 2 C px
43 -11.721851 2 C s 130 -10.799219 5 C s
102 7.999245 4 C px 15 5.201325 1 C px
160 4.969778 6 C px 72 3.913723 3 C s
131 -3.435882 5 C px 246 2.809307 9 N s
Vector 77 Occ=0.000000D+00 E= 1.115598D-01
MO Center= -1.3D+00, 1.7D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.169941 1 C s 43 -4.943227 2 C s
130 -4.517730 5 C s 362 -3.736943 13 O s
430 -3.652111 17 H s 133 -3.251364 5 C pz
104 2.895516 4 C pz 333 2.876465 12 N s
336 2.669223 12 N pz 44 2.548165 2 C px
Vector 78 Occ=0.000000D+00 E= 1.149689D-01
MO Center= -1.4D+00, -3.6D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.718393 1 C s 103 -3.623374 4 C py
43 -3.441429 2 C s 130 -3.357956 5 C s
440 3.064153 18 H s 391 -3.035327 14 O s
430 -2.885944 17 H s 410 -2.584083 15 H s
420 -2.486808 16 H s 333 2.418591 12 N s
Vector 79 Occ=0.000000D+00 E= 1.203473D-01
MO Center= 5.6D-01, -8.2D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 7.082615 19 H s 74 5.419181 3 C py
160 -5.348948 6 C px 333 -5.253354 12 N s
103 -4.212428 4 C py 362 3.419009 13 O s
73 -3.046235 3 C px 440 2.851754 18 H s
420 2.694004 16 H s 14 -2.592790 1 C s
Vector 80 Occ=0.000000D+00 E= 1.300566D-01
MO Center= 1.2D+00, -3.9D-01, 1.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.054847 1 C s 246 -15.278954 9 N s
43 -13.571165 2 C s 131 12.537255 5 C px
130 -11.726738 5 C s 44 9.733614 2 C px
15 7.990270 1 C px 73 7.781936 3 C px
275 5.232580 10 O s 304 4.988180 11 O s
Vector 81 Occ=0.000000D+00 E= 1.319767D-01
MO Center= -1.7D+00, -2.3D-01, 5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 5.980978 16 H s 440 5.881145 18 H s
16 5.280145 1 C py 103 -5.171438 4 C py
410 -4.770313 15 H s 45 -4.275305 2 C py
450 -4.242134 19 H s 102 -4.214376 4 C px
161 -3.432664 6 C py 74 2.596438 3 C py
Vector 82 Occ=0.000000D+00 E= 1.327359D-01
MO Center= -3.7D-01, 2.6D-01, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -5.950489 18 H s 103 5.887448 4 C py
333 5.509640 12 N s 14 3.761689 1 C s
304 -3.571891 11 O s 362 -3.189526 13 O s
248 3.084507 9 N py 189 3.047824 7 C px
420 2.941961 16 H s 74 -2.380130 3 C py
Vector 83 Occ=0.000000D+00 E= 1.374529D-01
MO Center= -2.4D+00, -4.4D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.296983 2 C px 430 7.144949 17 H s
17 6.480806 1 C pz 410 -6.415376 15 H s
14 6.095675 1 C s 102 4.765207 4 C px
73 -4.660729 3 C px 131 -4.415902 5 C px
420 -4.365253 16 H s 160 4.099350 6 C px
Vector 84 Occ=0.000000D+00 E= 1.418163D-01
MO Center= -8.0D-01, -6.2D-01, -4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.540800 16 H s 16 4.473678 1 C py
191 -4.305700 7 C pz 162 3.236646 6 C pz
46 2.996360 2 C pz 131 2.744697 5 C px
73 2.718721 3 C px 189 2.188228 7 C px
430 -2.178725 17 H s 17 -2.151523 1 C pz
Vector 85 Occ=0.000000D+00 E= 1.441191D-01
MO Center= 1.5D-01, -1.7D-01, 1.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.292405 1 C s 44 9.511726 2 C px
43 -7.896897 2 C s 130 -7.865249 5 C s
161 -6.671355 6 C py 74 6.588776 3 C py
190 6.317868 7 C py 103 -6.178936 4 C py
102 6.113419 4 C px 246 5.910019 9 N s
Vector 86 Occ=0.000000D+00 E= 1.513584D-01
MO Center= -2.9D-01, 7.4D-01, -4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.176609 14 O s 44 4.712467 2 C px
336 3.947708 12 N pz 334 3.918274 12 N px
133 3.748681 5 C pz 333 -3.639143 12 N s
131 -3.361260 5 C px 362 -3.349019 13 O s
162 -3.212576 6 C pz 73 -3.125985 3 C px
Vector 87 Occ=0.000000D+00 E= 1.559421D-01
MO Center= -2.9D-01, -3.5D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.917577 1 C s 44 11.704306 2 C px
43 -10.665883 2 C s 130 -9.538759 5 C s
74 7.907664 3 C py 333 -7.669753 12 N s
246 -6.356855 9 N s 72 5.817668 3 C s
131 5.596153 5 C px 15 5.525531 1 C px
Vector 88 Occ=0.000000D+00 E= 1.582254D-01
MO Center= -6.7D-01, 1.6D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.633668 7 C px 14 4.938566 1 C s
410 4.654217 15 H s 15 3.633319 1 C px
333 -3.362117 12 N s 43 -3.309245 2 C s
16 -3.209488 1 C py 450 -2.980972 19 H s
190 2.964017 7 C py 362 2.963549 13 O s
Vector 89 Occ=0.000000D+00 E= 1.643382D-01
MO Center= -3.1D-01, -1.0D+00, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -7.796792 7 C py 46 7.378370 2 C pz
161 6.467670 6 C py 75 -6.336233 3 C pz
45 6.177690 2 C py 14 5.041039 1 C s
248 4.488370 9 N py 132 -4.282127 5 C py
275 4.273147 10 O s 333 -4.151903 12 N s
Vector 90 Occ=0.000000D+00 E= 1.680139D-01
MO Center= -5.4D-01, 6.1D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 15.562462 12 N s 246 10.512685 9 N s
74 -8.264520 3 C py 73 7.535535 3 C px
46 5.780791 2 C pz 75 -5.801038 3 C pz
72 -5.582839 3 C s 188 -4.910075 7 C s
362 -4.761020 13 O s 304 -4.243902 11 O s
Vector 91 Occ=0.000000D+00 E= 1.728043D-01
MO Center= 2.2D-01, -1.3D-01, 4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.672871 9 N s 14 10.872994 1 C s
46 -8.761738 2 C pz 75 7.870354 3 C pz
131 -7.325744 5 C px 43 -6.802850 2 C s
130 -5.120962 5 C s 44 4.785222 2 C px
191 4.084540 7 C pz 102 4.009772 4 C px
Vector 92 Occ=0.000000D+00 E= 1.745720D-01
MO Center= -5.3D-01, -7.4D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.557346 1 C s 43 -29.265329 2 C s
44 25.517353 2 C px 130 -24.524543 5 C s
15 13.288226 1 C px 102 13.246124 4 C px
74 11.476865 3 C py 246 10.212316 9 N s
333 -9.337498 12 N s 72 7.889316 3 C s
Vector 93 Occ=0.000000D+00 E= 1.825040D-01
MO Center= -3.6D-01, -3.0D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.578764 1 C s 333 13.661010 12 N s
43 -13.253230 2 C s 44 12.818171 2 C px
130 -12.044890 5 C s 74 -9.900269 3 C py
73 9.017870 3 C px 190 -7.946869 7 C py
75 7.207156 3 C pz 46 -7.137466 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.844287D-01
MO Center= -5.6D-02, -6.3D-02, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.625722 12 N s 14 -7.646889 1 C s
74 -5.982617 3 C py 248 -4.756934 9 N py
391 -4.747691 14 O s 43 4.656091 2 C s
304 4.480993 11 O s 130 3.594481 5 C s
246 -3.389592 9 N s 44 -3.075877 2 C px
Vector 95 Occ=0.000000D+00 E= 1.898528D-01
MO Center= 5.7D-01, 3.6D-02, 9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.771874 9 N s 131 -7.596582 5 C px
44 -6.212761 2 C px 45 -4.300600 2 C py
75 4.305798 3 C pz 304 -4.320830 11 O s
74 4.024386 3 C py 14 -3.336214 1 C s
336 -3.205513 12 N pz 362 3.153759 13 O s
Vector 96 Occ=0.000000D+00 E= 1.979544D-01
MO Center= -6.3D-01, 6.0D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.488030 5 C px 246 -7.456791 9 N s
304 4.079525 11 O s 191 3.250822 7 C pz
16 -3.213261 1 C py 14 3.006932 1 C s
420 -2.853438 16 H s 44 2.769539 2 C px
162 -2.758282 6 C pz 333 2.677171 12 N s
Vector 97 Occ=0.000000D+00 E= 2.009555D-01
MO Center= -2.3D-01, -9.9D-02, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.652602 1 C s 43 -16.018516 2 C s
44 14.443568 2 C px 130 -13.947366 5 C s
15 8.320892 1 C px 333 8.138183 12 N s
102 7.429010 4 C px 73 6.130745 3 C px
362 -4.770331 13 O s 45 4.274580 2 C py
Vector 98 Occ=0.000000D+00 E= 2.121358D-01
MO Center= 2.6D-01, -8.9D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.040229 1 C s 44 21.508742 2 C px
43 -17.547737 2 C s 130 -17.373714 5 C s
246 -15.420421 9 N s 74 15.188647 3 C py
131 13.148168 5 C px 190 11.632170 7 C py
15 8.897729 1 C px 45 -7.621860 2 C py
Vector 99 Occ=0.000000D+00 E= 2.162609D-01
MO Center= 1.8D-01, -8.7D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.416270 1 C s 131 14.370551 5 C px
73 13.955959 3 C px 333 13.942785 12 N s
74 -13.569832 3 C py 44 11.511291 2 C px
246 -11.383772 9 N s 130 -9.027817 5 C s
450 -8.563776 19 H s 43 -7.568530 2 C s
Vector 100 Occ=0.000000D+00 E= 2.265325D-01
MO Center= -6.3D-01, 1.4D-02, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 40.634258 1 C s 43 -20.194743 2 C s
130 -17.455841 5 C s 44 14.998818 2 C px
15 10.187002 1 C px 45 7.986157 2 C py
190 -6.875532 7 C py 161 6.451485 6 C py
131 6.243389 5 C px 101 -5.448888 4 C s
Vector 101 Occ=0.000000D+00 E= 2.294125D-01
MO Center= 4.0D-01, -3.8D-01, -3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.238343 1 C s 44 15.082164 2 C px
130 -11.416971 5 C s 43 -10.985732 2 C s
246 6.937197 9 N s 102 6.489853 4 C px
160 5.681770 6 C px 15 5.344595 1 C px
161 -5.111108 6 C py 74 3.858238 3 C py
Vector 102 Occ=0.000000D+00 E= 2.333773D-01
MO Center= 5.2D-01, 4.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 6.659644 4 C py 73 5.848891 3 C px
102 -5.666352 4 C px 334 -5.256721 12 N px
131 4.118053 5 C px 362 3.980374 13 O s
248 3.839785 9 N py 275 3.460654 10 O s
440 -3.253374 18 H s 333 -3.206466 12 N s
Vector 103 Occ=0.000000D+00 E= 2.417821D-01
MO Center= 1.6D-01, 7.2D-02, -7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.886147 1 C s 102 5.626667 4 C px
44 5.092899 2 C px 189 4.971087 7 C px
246 -4.863936 9 N s 131 3.614036 5 C px
160 -3.561279 6 C px 46 3.529674 2 C pz
440 -3.534214 18 H s 130 -3.433176 5 C s
Vector 104 Occ=0.000000D+00 E= 2.450484D-01
MO Center= 4.0D-01, -2.7D-01, -7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 40.489678 1 C s 43 -23.857385 2 C s
44 23.724151 2 C px 130 -20.650311 5 C s
15 8.547454 1 C px 101 -7.942208 4 C s
102 5.994490 4 C px 184 -5.407424 7 C s
103 -5.291516 4 C py 161 4.938686 6 C py
Vector 105 Occ=0.000000D+00 E= 2.495227D-01
MO Center= 7.4D-02, 2.9D-01, -3.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.005024 1 C s 43 -14.847300 2 C s
130 -11.623979 5 C s 73 10.698091 3 C px
131 8.444715 5 C px 15 7.381331 1 C px
103 -6.446283 4 C py 189 6.294862 7 C px
44 6.055494 2 C px 160 -5.967565 6 C px
Vector 106 Occ=0.000000D+00 E= 2.560850D-01
MO Center= 3.6D-01, -2.7D-02, 8.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.388985 1 C s 44 7.744235 2 C px
248 7.011922 9 N py 43 -6.706963 2 C s
130 -6.606356 5 C s 275 4.990298 10 O s
103 4.666450 4 C py 304 -4.564709 11 O s
46 4.237835 2 C pz 132 -4.153062 5 C py
Vector 107 Occ=0.000000D+00 E= 2.589100D-01
MO Center= -5.7D-01, 2.0D-02, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.760342 1 C s 43 -26.239782 2 C s
44 25.931743 2 C px 130 -24.475111 5 C s
15 10.884168 1 C px 102 9.708675 4 C px
333 9.403256 12 N s 131 7.380241 5 C px
101 -7.213176 4 C s 248 -6.213018 9 N py
Vector 108 Occ=0.000000D+00 E= 2.718398D-01
MO Center= 2.0D-01, 5.9D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.263817 1 C s 336 8.259027 12 N pz
391 6.756317 14 O s 44 5.920483 2 C px
161 -5.881400 6 C py 75 -5.645999 3 C pz
450 -5.612879 19 H s 362 -5.177141 13 O s
103 -4.797423 4 C py 130 -4.508371 5 C s
Vector 109 Occ=0.000000D+00 E= 2.740517D-01
MO Center= 7.1D-01, -6.1D-01, 3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 12.649466 9 N py 103 11.385339 4 C py
161 11.011511 6 C py 132 -9.791177 5 C py
14 9.225061 1 C s 304 -7.257994 11 O s
275 6.909059 10 O s 43 -6.141626 2 C s
334 -5.514767 12 N px 44 5.463552 2 C px
Vector 110 Occ=0.000000D+00 E= 2.770192D-01
MO Center= 1.1D+00, -6.7D-02, 3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.750582 4 C py 74 -8.403385 3 C py
45 7.811576 2 C py 161 6.810057 6 C py
190 -6.328003 7 C py 14 -5.283547 1 C s
450 4.355688 19 H s 440 -4.269649 18 H s
160 -3.946113 6 C px 248 -3.939693 9 N py
Vector 111 Occ=0.000000D+00 E= 2.849489D-01
MO Center= -1.1D+00, 5.9D-01, 6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.914256 1 C s 333 -15.853490 12 N s
44 13.684635 2 C px 130 -10.849115 5 C s
43 -8.661744 2 C s 45 8.554346 2 C py
72 7.787057 3 C s 335 5.857351 12 N py
246 5.730749 9 N s 102 5.281196 4 C px
Vector 112 Occ=0.000000D+00 E= 2.872135D-01
MO Center= -1.0D-02, -6.8D-02, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.319173 4 C py 161 5.782560 6 C py
440 -5.208625 18 H s 102 4.398963 4 C px
14 4.248108 1 C s 155 -4.146431 6 C s
336 3.689418 12 N pz 439 -3.481273 18 H s
450 3.465008 19 H s 362 -3.138481 13 O s
Vector 113 Occ=0.000000D+00 E= 2.924395D-01
MO Center= 1.7D-02, -1.6D-01, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.902356 1 C s 190 5.766468 7 C py
45 -3.761257 2 C py 189 3.324605 7 C px
249 -3.314097 9 N pz 333 2.816299 12 N s
126 2.775666 5 C s 74 2.732876 3 C py
130 -2.550249 5 C s 102 2.466480 4 C px
Vector 114 Occ=0.000000D+00 E= 2.941149D-01
MO Center= 3.4D-01, 5.5D-02, 5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.097152 1 C s 133 -5.788737 5 C pz
249 5.336460 9 N pz 44 -4.389856 2 C px
39 -3.921255 2 C s 10 3.155188 1 C s
429 -2.699054 17 H s 104 2.654955 4 C pz
430 -2.414852 17 H s 333 -2.372912 12 N s
Vector 115 Occ=0.000000D+00 E= 3.033750D-01
MO Center= -8.2D-01, 4.5D-02, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 21.785266 2 C px 14 16.369316 1 C s
130 -12.290564 5 C s 43 -10.546148 2 C s
131 7.510259 5 C px 15 4.962112 1 C px
72 4.592909 3 C s 45 4.182965 2 C py
246 4.100565 9 N s 335 4.059048 12 N py
Vector 116 Occ=0.000000D+00 E= 3.117010D-01
MO Center= 1.1D+00, -5.6D-01, 9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.073793 1 C s 44 12.779641 2 C px
160 11.635555 6 C px 43 -10.933119 2 C s
130 -9.910979 5 C s 217 5.953524 8 O s
247 5.703816 9 N px 126 4.869844 5 C s
131 -4.824121 5 C px 189 -4.431332 7 C px
Vector 117 Occ=0.000000D+00 E= 3.158150D-01
MO Center= -3.1D-01, 1.2D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.412201 1 C s 44 10.503456 2 C px
130 -9.362636 5 C s 43 -9.124593 2 C s
74 8.619475 3 C py 333 -8.027453 12 N s
72 6.059634 3 C s 16 5.313436 1 C py
160 5.310659 6 C px 133 4.458471 5 C pz
Vector 118 Occ=0.000000D+00 E= 3.220885D-01
MO Center= -7.7D-01, 1.2D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 12.906003 3 C py 73 -11.847441 3 C px
44 11.069412 2 C px 102 7.673986 4 C px
333 -5.670223 12 N s 334 5.415632 12 N px
103 -4.830763 4 C py 72 4.299716 3 C s
131 -3.972908 5 C px 188 3.636502 7 C s
Vector 119 Occ=0.000000D+00 E= 3.290431D-01
MO Center= -1.7D-01, -4.7D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.212624 1 C s 44 19.406895 2 C px
102 15.711142 4 C px 130 -11.655931 5 C s
43 -11.488234 2 C s 190 -8.764710 7 C py
131 -8.497321 5 C px 73 -8.052825 3 C px
45 7.759295 2 C py 72 7.374661 3 C s
Vector 120 Occ=0.000000D+00 E= 3.400754D-01
MO Center= -1.4D+00, -2.1D-01, -2.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.986993 12 N s 73 8.963562 3 C px
102 -8.929848 4 C px 74 -8.136870 3 C py
217 -7.726941 8 O s 248 5.475785 9 N py
362 -5.125236 13 O s 103 4.349523 4 C py
131 4.261783 5 C px 132 -4.270110 5 C py
Vector 121 Occ=0.000000D+00 E= 3.404442D-01
MO Center= -4.0D-01, -1.1D-01, -4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 13.590667 4 C px 73 -11.327621 3 C px
131 -8.831909 5 C px 248 -8.254064 9 N py
74 7.366499 3 C py 275 -6.931069 10 O s
132 6.440239 5 C py 189 -6.352403 7 C px
103 -6.133521 4 C py 44 4.926742 2 C px
Vector 122 Occ=0.000000D+00 E= 3.465978D-01
MO Center= -1.5D+00, 6.0D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 17.822437 2 C px 14 16.443639 1 C s
74 11.695387 3 C py 130 -9.167689 5 C s
334 -9.038242 12 N px 43 -8.716344 2 C s
45 -8.193190 2 C py 17 7.350179 1 C pz
75 6.897707 3 C pz 362 6.823931 13 O s
Vector 123 Occ=0.000000D+00 E= 3.518880D-01
MO Center= -5.2D-01, -1.9D-02, 3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.934674 2 C px 160 9.161501 6 C px
45 8.226909 2 C py 190 -7.954766 7 C py
333 -7.948994 12 N s 189 -7.215955 7 C px
248 7.080328 9 N py 391 7.084646 14 O s
73 -6.250613 3 C px 420 -5.415762 16 H s
Vector 124 Occ=0.000000D+00 E= 3.529720D-01
MO Center= 2.7D-01, 3.1D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.646687 1 C s 44 16.854829 2 C px
102 14.582481 4 C px 43 -13.712012 2 C s
130 -12.295056 5 C s 74 9.254264 3 C py
246 -7.444686 9 N s 103 -7.053237 4 C py
304 6.148591 11 O s 72 5.304770 3 C s
Vector 125 Occ=0.000000D+00 E= 3.675422D-01
MO Center= -9.2D-01, 2.9D-02, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.071264 1 C s 44 13.809128 2 C px
190 -11.824290 7 C py 45 9.888417 2 C py
391 -9.775371 14 O s 102 8.735168 4 C px
43 -8.658071 2 C s 333 8.060630 12 N s
217 -7.669572 8 O s 130 -7.260673 5 C s
Vector 126 Occ=0.000000D+00 E= 3.831383D-01
MO Center= 8.5D-01, 1.0D-01, 6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.561306 1 C s 44 21.661460 2 C px
130 -14.059572 5 C s 246 -13.095280 9 N s
333 -12.544505 12 N s 43 -11.915375 2 C s
131 11.386495 5 C px 247 -9.085904 9 N px
72 8.543899 3 C s 362 8.100030 13 O s
Vector 127 Occ=0.000000D+00 E= 3.906814D-01
MO Center= 1.2D+00, 1.3D-01, 4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 26.058603 9 N s 14 -21.474361 1 C s
131 -14.855459 5 C px 44 -13.807694 2 C px
333 -13.527426 12 N s 275 -11.681260 10 O s
130 10.476864 5 C s 304 -9.993600 11 O s
247 7.692190 9 N px 43 7.391785 2 C s
Vector 128 Occ=0.000000D+00 E= 3.994672D-01
MO Center= -4.7D-01, 5.5D-01, 7.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 20.905584 12 N s 74 -12.732873 3 C py
362 -11.905106 13 O s 335 7.383120 12 N py
131 -6.993149 5 C px 190 -6.835458 7 C py
14 -6.728205 1 C s 45 6.135319 2 C py
160 5.709185 6 C px 44 -5.256601 2 C px
Vector 129 Occ=0.000000D+00 E= 4.036949D-01
MO Center= -4.4D-01, -2.6D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.901574 2 C px 73 -10.372282 3 C px
333 -7.921048 12 N s 102 7.446441 4 C px
189 -6.085403 7 C px 160 5.540741 6 C px
391 5.098830 14 O s 39 -5.038807 2 C s
188 5.048243 7 C s 74 4.946275 3 C py
Vector 130 Occ=0.000000D+00 E= 4.150231D-01
MO Center= -8.4D-01, -2.2D-01, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 12.401217 14 O s 334 8.604584 12 N px
362 -8.529915 13 O s 336 7.712557 12 N pz
333 -7.138224 12 N s 102 6.590863 4 C px
248 -6.546027 9 N py 217 -5.943928 8 O s
190 -5.806993 7 C py 155 5.555008 6 C s
Vector 131 Occ=0.000000D+00 E= 4.198067D-01
MO Center= 1.0D-01, 2.3D-02, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 24.386156 12 N s 14 19.244886 1 C s
74 -15.864728 3 C py 44 14.832723 2 C px
130 -10.559866 5 C s 131 9.659749 5 C px
391 -9.404235 14 O s 73 9.208873 3 C px
43 -8.754102 2 C s 304 7.294698 11 O s
Vector 132 Occ=0.000000D+00 E= 4.348935D-01
MO Center= 8.0D-01, -1.8D-01, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.509236 1 C s 131 19.730419 5 C px
246 -18.979529 9 N s 44 18.379382 2 C px
130 -15.874961 5 C s 43 -14.395547 2 C s
275 10.711473 10 O s 97 9.391049 4 C s
247 -8.736010 9 N px 184 -7.265385 7 C s
Vector 133 Occ=0.000000D+00 E= 4.416884D-01
MO Center= -4.7D-01, -3.9D-01, 7.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.373004 1 C s 43 -10.529241 2 C s
130 -9.636217 5 C s 391 -9.458391 14 O s
44 9.403265 2 C px 246 -8.779442 9 N s
131 7.626204 5 C px 334 -7.383197 12 N px
362 6.774307 13 O s 155 6.014701 6 C s
Vector 134 Occ=0.000000D+00 E= 4.462691D-01
MO Center= -3.0D-01, -2.2D-01, 2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.579324 1 C s 43 -8.737043 2 C s
44 8.652686 2 C px 304 -8.561242 11 O s
130 -7.956022 5 C s 246 6.841407 9 N s
74 6.424240 3 C py 190 5.995135 7 C py
391 4.841514 14 O s 248 4.438008 9 N py
Vector 135 Occ=0.000000D+00 E= 4.553033D-01
MO Center= -4.2D-01, -4.1D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.691590 1 C s 43 -26.390288 2 C s
44 25.834548 2 C px 130 -22.421139 5 C s
246 19.658068 9 N s 304 -11.355168 11 O s
15 9.704565 1 C px 102 8.160684 4 C px
10 8.065138 1 C s 101 -6.492660 4 C s
Vector 136 Occ=0.000000D+00 E= 4.591785D-01
MO Center= -6.9D-01, 7.4D-02, 3.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.010027 1 C s 43 -17.367123 2 C s
130 -14.292235 5 C s 44 13.502721 2 C px
73 10.270828 3 C px 362 -9.506451 13 O s
15 8.146722 1 C px 391 6.837253 14 O s
336 6.487218 12 N pz 246 6.402663 9 N s
Vector 137 Occ=0.000000D+00 E= 4.616564D-01
MO Center= 1.4D-01, -6.3D-01, 8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.067941 1 C s 43 -21.117370 2 C s
44 20.910898 2 C px 130 -18.274539 5 C s
74 15.313024 3 C py 333 -14.461774 12 N s
102 12.021282 4 C px 362 10.435535 13 O s
15 7.827191 1 C px 103 -7.362785 4 C py
Vector 138 Occ=0.000000D+00 E= 4.707000D-01
MO Center= 6.2D-01, -1.4D+00, -2.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.834398 1 C s 43 -11.817427 2 C s
44 11.784945 2 C px 130 -10.201228 5 C s
102 8.577225 4 C px 74 7.916266 3 C py
248 -7.721410 9 N py 304 7.215196 11 O s
275 -6.529073 10 O s 333 -6.399165 12 N s
Vector 139 Occ=0.000000D+00 E= 4.760421D-01
MO Center= -1.4D+00, 5.4D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.927327 1 C s 391 14.360137 14 O s
44 13.211604 2 C px 43 -10.959265 2 C s
130 -10.640959 5 C s 362 -10.611692 13 O s
275 10.214007 10 O s 248 8.084817 9 N py
304 -8.026572 11 O s 336 7.641414 12 N pz
Vector 140 Occ=0.000000D+00 E= 4.918642D-01
MO Center= 2.0D-01, -1.1D-01, -5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.892242 1 C s 275 15.506907 10 O s
248 14.720580 9 N py 131 12.593549 5 C px
73 10.746463 3 C px 246 -10.637659 9 N s
304 -10.162030 11 O s 44 9.962268 2 C px
130 -9.552085 5 C s 391 -9.526148 14 O s
Vector 141 Occ=0.000000D+00 E= 4.937446D-01
MO Center= 1.6D-01, -3.5D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.902232 1 C s 44 18.004650 2 C px
130 -14.445555 5 C s 43 -13.281294 2 C s
131 8.085763 5 C px 184 -7.550434 7 C s
304 7.339668 11 O s 246 -7.286469 9 N s
15 6.747648 1 C px 102 6.491851 4 C px
Vector 142 Occ=0.000000D+00 E= 5.011425D-01
MO Center= 9.2D-01, -5.0D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -17.452664 9 N py 275 -16.261238 10 O s
14 16.070959 1 C s 304 15.981419 11 O s
44 9.310018 2 C px 102 8.830964 4 C px
130 -7.875613 5 C s 43 -7.267106 2 C s
161 -6.987450 6 C py 103 -6.848687 4 C py
center of mass
--------------
x = 0.07303727 y = 0.06002209 z = 0.00876522
moments of inertia (a.u.)
------------------
2015.157680427641 443.720885325841 -112.975761353810
443.720885325841 3201.491030142039 -136.867953355678
-112.975761353810 -136.867953355678 5049.435302916516
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 -0.859027 -0.284249 -0.284249 -0.290529
1 0 1 0 -1.813424 -0.924585 -0.924585 0.035746
1 0 0 1 -0.103106 -0.274568 -0.274568 0.446030
2 2 0 0 -70.859393 -847.696780 -847.696780 1624.534168
2 1 1 0 3.843262 106.096525 106.096525 -208.349789
2 1 0 1 -1.216859 -29.982982 -29.982982 58.749106
2 0 2 0 -58.410617 -534.632218 -534.632218 1010.853818
2 0 1 1 -0.799296 -36.121175 -36.121175 71.443054
2 0 0 2 -59.724802 -52.271361 -52.271361 44.817921
Line search:
step= 1.00 grad=-5.5D-05 hess= 1.2D-05 energy= -755.247182 mode=downhill
new step= 2.22 predicted energy= -755.247201
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.92547763 -0.64808538 -0.08663669
2 C 6.0000 -1.43418537 -0.49938816 -0.06367435
3 C 6.0000 -0.74773407 0.72307268 0.03342349
4 C 6.0000 0.63850934 0.83826493 0.09952928
5 C 6.0000 1.37715100 -0.33327300 0.02666867
6 C 6.0000 0.77158046 -1.58229391 -0.07921895
7 C 6.0000 -0.62065498 -1.65884369 -0.11019670
8 O 8.0000 -1.27029372 -2.85963475 -0.18949346
9 N 7.0000 2.85495664 -0.25878205 0.06572044
10 O 8.0000 3.48077287 -1.31313770 -0.10061783
11 O 8.0000 3.36449755 0.84812140 0.26305047
12 N 7.0000 -1.50283769 1.99640349 0.06554843
13 O 8.0000 -1.09542636 2.87148976 0.83530526
14 O 8.0000 -2.47310430 2.10119311 -0.69243491
15 H 1.0000 -3.43046541 0.15963093 0.45297552
16 H 1.0000 -3.21387381 -1.61308758 0.34474163
17 H 1.0000 -3.30109466 -0.61933976 -1.12072239
18 H 1.0000 1.12571625 1.80291939 0.20733789
19 H 1.0000 1.40267149 -2.46932274 -0.13370061
20 H 1.0000 -0.61160165 -3.57369093 -0.20197946
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 884.3381109396
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2969031521 0.1349921671 0.5922013191
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
N 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
O 0.60 49 19.0 434
N 0.65 49 17.0 434
H 0.35 45 17.0 434
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 : 3.58963E-07
Largest S eigenvalue : 6.03982E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.59D-07 1.01D-06 1.10D-06 2.83D-06 3.57D-06 6.04D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Time after variat. SCF: 864.6
Time prior to 1st pass: 864.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248400
Stack Space remaining (MW): 62.26 62256204
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -755.2466561988 -1.64D+03 2.27D-04 4.09D-03 875.5
d= 0,ls=0.0,diis 2 -755.2471920438 -5.36D-04 4.75D-05 9.55D-05 886.3
d= 0,ls=0.0,diis 3 -755.2471567301 3.53D-05 4.00D-05 4.58D-04 897.2
d= 0,ls=0.0,diis 4 -755.2471851037 -2.84D-05 1.78D-05 1.57D-04 908.0
d= 0,ls=0.0,diis 5 -755.2471992148 -1.41D-05 4.96D-06 1.64D-05 918.9
d= 0,ls=0.0,diis 6 -755.2472007400 -1.53D-06 8.54D-07 1.73D-07 929.7
d= 0,ls=0.0,diis 7 -755.2472007416 -1.62D-09 5.25D-07 1.71D-07 940.6
Total DFT energy = -755.247200741626
One electron energy = -2785.791023841178
Coulomb energy = 1242.198714453885
Exchange-Corr. energy = -95.993002293917
Nuclear repulsion energy = 884.338110939583
Numeric. integr. density = 101.999952549103
Total iterative time = 75.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.910939D+00
MO Center= -2.9D+00, -6.5D-01, -8.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565828 1 C s 2 0.450755 1 C s
Vector 15 Occ=2.000000D+00 E=-1.152012D+00
MO Center= -1.6D+00, 2.2D+00, 6.8D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.395680 12 N s 354 0.263477 13 O s
383 0.263969 14 O s 329 0.150899 12 N s
Vector 16 Occ=2.000000D+00 E=-1.149227D+00
MO Center= 3.1D+00, -2.4D-01, 7.4D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.396517 9 N s 296 0.264240 11 O s
267 0.261484 10 O s
Vector 17 Occ=2.000000D+00 E=-1.022638D+00
MO Center= -1.0D+00, -2.7D+00, -1.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.502825 8 O s 213 0.339028 8 O s
205 -0.169744 8 O s
Vector 18 Occ=2.000000D+00 E=-9.902523D-01
MO Center= -1.7D+00, 2.3D+00, 6.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.357169 13 O s 383 -0.357772 14 O s
387 -0.233160 14 O s 358 0.231046 13 O s
Vector 19 Occ=2.000000D+00 E=-9.873782D-01
MO Center= 3.2D+00, -2.5D-01, 7.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.355616 10 O s 296 -0.353502 11 O s
271 0.250394 10 O s 300 -0.248090 11 O s
240 -0.209226 9 N py
Vector 20 Occ=2.000000D+00 E=-8.492084D-01
MO Center= 3.2D-02, -1.4D-01, 2.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.244477 3 C s 122 0.232122 5 C s
93 0.203581 4 C s 35 0.185096 2 C s
151 0.166002 6 C s
Vector 21 Occ=2.000000D+00 E=-7.834756D-01
MO Center= 2.4D-01, -4.9D-02, 7.0D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.272294 5 C s 64 -0.213370 3 C s
35 -0.197828 2 C s 151 0.156778 6 C s
Vector 22 Occ=2.000000D+00 E=-7.486678D-01
MO Center= -6.8D-01, -2.5D-01, -2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.250579 7 C s 35 0.187815 2 C s
93 -0.186684 4 C s 64 -0.174118 3 C s
Vector 23 Occ=2.000000D+00 E=-7.018328D-01
MO Center= -2.0D-01, -6.9D-01, -3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.262047 1 C s 151 -0.206978 6 C s
14 0.180979 1 C s 238 0.169974 9 N s
Vector 24 Occ=2.000000D+00 E=-6.702476D-01
MO Center= 6.5D-02, 5.9D-01, 3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.294265 4 C s 325 -0.215270 12 N s
151 -0.174278 6 C s 383 0.153766 14 O s
Vector 25 Occ=2.000000D+00 E=-6.309386D-01
MO Center= -8.1D-01, -1.0D+00, -6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.285387 1 C s 151 0.184507 6 C s
238 -0.169697 9 N s 180 -0.168133 7 C s
Vector 26 Occ=2.000000D+00 E=-6.013245D-01
MO Center= -9.5D-01, -8.3D-01, -4.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.203844 8 O py 35 -0.167330 2 C s
180 0.165957 7 C s
Vector 27 Occ=2.000000D+00 E=-5.517993D-01
MO Center= 3.9D-01, 2.9D-01, -2.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -0.210454 9 N s 122 0.197578 5 C s
325 0.188631 12 N s 387 -0.174716 14 O s
383 -0.167220 14 O s 267 0.160792 10 O s
271 0.158378 10 O s 296 0.158250 11 O s
300 0.154972 11 O s
Vector 28 Occ=2.000000D+00 E=-5.331770D-01
MO Center= 2.3D-01, 4.5D-01, 4.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.235979 1 C s 325 -0.179447 12 N s
358 0.172581 13 O s 354 0.170452 13 O s
300 0.168846 11 O s 44 0.166760 2 C px
296 0.166688 11 O s 383 0.166239 14 O s
387 0.166778 14 O s 238 -0.150227 9 N s
Vector 29 Occ=2.000000D+00 E=-5.166806D-01
MO Center= 5.1D-01, -2.8D-01, -1.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.287216 1 C s 44 0.207252 2 C px
271 0.152073 10 O s
Vector 30 Occ=2.000000D+00 E=-5.091682D-01
MO Center= -1.9D-01, 5.9D-01, 3.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.162572 12 N pz
Vector 31 Occ=2.000000D+00 E=-5.010413D-01
MO Center= 2.8D+00, -2.3D-01, 7.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.332528 9 N pz 237 0.215960 9 N pz
245 0.208624 9 N pz 299 0.168800 11 O pz
270 0.163532 10 O pz
Vector 32 Occ=2.000000D+00 E=-4.897202D-01
MO Center= -1.3D-01, 8.3D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -0.161200 13 O s 354 -0.152053 13 O s
14 0.151008 1 C s
Vector 33 Occ=2.000000D+00 E=-4.833249D-01
MO Center= -1.5D+00, 1.2D+00, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.235676 14 O s 383 0.202811 14 O s
328 0.186986 12 N pz 14 0.183915 1 C s
384 -0.181997 14 O px 358 -0.166850 13 O s
356 -0.155201 13 O py
Vector 34 Occ=2.000000D+00 E=-4.733365D-01
MO Center= 2.1D+00, 1.9D-01, 8.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.217294 9 N py 271 0.210923 10 O s
300 -0.211149 11 O s 267 0.169955 10 O s
296 -0.166609 11 O s 298 -0.155442 11 O py
Vector 35 Occ=2.000000D+00 E=-4.653026D-01
MO Center= 1.1D-01, -3.7D-01, 1.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.139615 2 C s
Vector 36 Occ=2.000000D+00 E=-4.542370D-01
MO Center= -5.5D-01, 3.6D-01, 2.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.138362 4 C px 326 0.137981 12 N px
Vector 37 Occ=2.000000D+00 E=-4.252489D-01
MO Center= -1.3D+00, -1.1D+00, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.185366 7 C pz 212 0.181793 8 O pz
216 0.156786 8 O pz 38 0.154208 2 C pz
Vector 38 Occ=2.000000D+00 E=-3.982548D-01
MO Center= -5.6D-01, -3.1D-01, 3.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.179643 4 C py
Vector 39 Occ=2.000000D+00 E=-3.944754D-01
MO Center= -8.0D-01, -1.3D+00, -6.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.200145 8 O px 214 0.167995 8 O px
153 0.152317 6 C py
Vector 40 Occ=2.000000D+00 E=-3.816543D-01
MO Center= -2.1D+00, -1.2D+00, -2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231294 1 C pz 428 -0.197522 17 H s
212 -0.194573 8 O pz 216 -0.166091 8 O pz
5 0.163188 1 C pz
Vector 41 Occ=2.000000D+00 E=-3.670976D-01
MO Center= -1.6D+00, -9.8D-01, -1.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.174073 7 C px 408 -0.159310 15 H s
36 -0.151896 2 C px
Vector 42 Occ=2.000000D+00 E=-3.582977D-01
MO Center= -1.6D+00, -1.1D+00, -5.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.211250 8 O px 8 -0.183641 1 C py
214 0.165246 8 O px 418 0.153782 16 H s
Vector 43 Occ=2.000000D+00 E=-3.513504D-01
MO Center= -9.4D-02, -5.3D-01, -3.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.220205 8 O pz 216 0.194391 8 O pz
96 -0.190250 4 C pz 125 -0.173232 5 C pz
67 -0.163125 3 C pz 208 0.150254 8 O pz
Vector 44 Occ=2.000000D+00 E=-2.994452D-01
MO Center= -1.7D+00, 2.4D+00, 7.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.240696 1 C s 386 -0.230155 14 O pz
74 0.223811 3 C py 357 0.224358 13 O pz
390 -0.207003 14 O pz 44 0.205557 2 C px
355 -0.200543 13 O px 361 0.196725 13 O pz
333 -0.193846 12 N s 384 0.189297 14 O px
Vector 45 Occ=2.000000D+00 E=-2.987977D-01
MO Center= 3.1D+00, -1.6D-01, 8.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -0.316787 11 O pz 270 0.293310 10 O pz
303 -0.276832 11 O pz 274 0.257009 10 O pz
295 -0.216568 11 O pz 266 0.200688 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.886475D-01
MO Center= -6.5D-02, 3.4D-01, 1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.185786 13 O px 67 0.174941 3 C pz
154 -0.168361 6 C pz 125 -0.167149 5 C pz
359 0.164381 13 O px
Vector 47 Occ=2.000000D+00 E=-2.874111D-01
MO Center= 9.4D-01, 6.5D-01, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.232543 1 C s 268 -0.217100 10 O px
385 -0.206630 14 O py 297 -0.202476 11 O px
272 -0.193235 10 O px 44 0.189322 2 C px
389 -0.187033 14 O py 301 -0.179880 11 O px
264 -0.152743 10 O px
Vector 48 Occ=2.000000D+00 E=-2.792246D-01
MO Center= 4.4D-01, 1.2D+00, 8.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.279195 1 C s 297 -0.195357 11 O px
385 0.187699 14 O py 356 0.184609 13 O py
268 -0.179959 10 O px 44 0.178389 2 C px
301 -0.174828 11 O px 389 0.171683 14 O py
333 0.165033 12 N s 272 -0.160836 10 O px
Vector 49 Occ=2.000000D+00 E=-2.644269D-01
MO Center= 3.0D+00, -5.9D-02, 9.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.260631 11 O px 301 0.246777 11 O px
268 -0.219777 10 O px 272 -0.212336 10 O px
269 -0.206854 10 O py 298 -0.186458 11 O py
293 0.178216 11 O px 273 -0.171562 10 O py
248 0.165902 9 N py 14 -0.163530 1 C s
Vector 50 Occ=2.000000D+00 E=-2.589555D-01
MO Center= -1.1D+00, 1.3D+00, -2.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.246098 14 O py 389 0.232496 14 O py
355 0.174284 13 O px 381 0.169462 14 O py
359 0.153840 13 O px
Vector 51 Occ=2.000000D+00 E=-2.475307D-01
MO Center= -3.4D-01, -8.2D-01, -3.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.228628 8 O pz 216 0.215152 8 O pz
96 0.199219 4 C pz 183 -0.180749 7 C pz
100 0.165263 4 C pz 187 -0.157233 7 C pz
208 0.156362 8 O pz 154 -0.155063 6 C pz
Vector 52 Occ=0.000000D+00 E=-1.468127D-01
MO Center= 1.3D+00, -4.4D-02, 3.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.254199 9 N pz 241 0.241384 9 N pz
303 -0.208126 11 O pz 299 -0.199160 11 O pz
274 -0.198049 10 O pz 270 -0.185972 10 O pz
42 0.177244 2 C pz 158 -0.175382 6 C pz
38 0.171574 2 C pz 237 0.158561 9 N pz
Vector 53 Occ=0.000000D+00 E=-1.388427D-01
MO Center= -3.7D-01, 1.5D+00, 6.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.243454 1 C s 332 -0.223420 12 N pz
328 -0.205910 12 N pz 330 0.188384 12 N px
390 0.173104 14 O pz 326 0.170968 12 N px
245 -0.169363 9 N pz 100 0.164085 4 C pz
361 0.163830 13 O pz 44 0.159166 2 C px
Vector 54 Occ=0.000000D+00 E=-7.208903D-02
MO Center= -3.5D-01, -8.6D-02, -4.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.665799 1 C s 75 0.347488 3 C pz
43 -0.337022 2 C s 187 -0.330144 7 C pz
71 0.318489 3 C pz 162 0.306527 6 C pz
44 0.299364 2 C px 130 -0.291246 5 C s
158 0.260851 6 C pz 67 0.249770 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.953945D-02
MO Center= 5.0D-01, -3.8D-01, -2.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.370762 2 C pz 129 0.341903 5 C pz
42 0.299588 2 C pz 133 0.285102 5 C pz
245 -0.263300 9 N pz 125 0.252389 5 C pz
187 -0.247366 7 C pz 75 -0.243996 3 C pz
241 -0.231090 9 N pz 38 0.217946 2 C pz
Vector 56 Occ=0.000000D+00 E=-4.782054D-02
MO Center= -3.3D-01, -3.6D+00, -1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.015739 1 C s 450 -0.932827 19 H s
460 -0.854080 20 H s 459 -0.670703 20 H s
160 0.662962 6 C px 131 -0.451500 5 C px
217 0.429337 8 O s 333 0.415300 12 N s
44 0.401951 2 C px 102 0.361784 4 C px
Vector 57 Occ=0.000000D+00 E=-1.755792D-02
MO Center= -2.1D+00, -1.1D+00, -7.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.399981 1 C s 43 -2.267281 2 C s
130 -2.110746 5 C s 246 1.449453 9 N s
430 -1.252974 17 H s 333 1.079804 12 N s
44 1.024948 2 C px 450 0.975797 19 H s
410 -0.879588 15 H s 10 0.770558 1 C s
Vector 58 Occ=0.000000D+00 E=-9.356536D-03
MO Center= 9.8D-01, 8.2D-02, 3.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.338368 18 H s 131 1.930073 5 C px
450 1.923996 19 H s 103 -1.626429 4 C py
246 -1.594999 9 N s 160 -1.437526 6 C px
102 -1.343728 4 C px 74 0.890464 3 C py
460 -0.797936 20 H s 161 0.676846 6 C py
Vector 59 Occ=0.000000D+00 E= 9.474191D-03
MO Center= -9.5D-01, 5.7D-02, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.575276 1 C s 246 -3.580289 9 N s
333 -2.784626 12 N s 131 2.540505 5 C px
161 1.910879 6 C py 410 -1.843346 15 H s
72 1.481431 3 C s 450 1.250224 19 H s
190 -1.175212 7 C py 188 1.115845 7 C s
Vector 60 Occ=0.000000D+00 E= 1.631118D-02
MO Center= -2.3D+00, -1.0D+00, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.443939 1 C s 430 -3.214144 17 H s
420 2.358111 16 H s 43 -1.442088 2 C s
131 1.289275 5 C px 17 -1.174796 1 C pz
246 -1.171906 9 N s 15 1.126023 1 C px
130 -1.097264 5 C s 73 1.026277 3 C px
Vector 61 Occ=0.000000D+00 E= 1.789469D-02
MO Center= 5.3D-01, -8.2D-01, -1.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.166307 1 C s 450 -4.046769 19 H s
103 -3.025153 4 C py 440 2.950330 18 H s
74 2.620702 3 C py 161 -2.252439 6 C py
160 1.709411 6 C px 43 -1.581095 2 C s
44 1.528886 2 C px 45 -1.482900 2 C py
Vector 62 Occ=0.000000D+00 E= 2.629888D-02
MO Center= -2.2D+00, -5.5D-01, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 3.290303 16 H s 410 -2.572647 15 H s
440 1.592179 18 H s 16 1.530007 1 C py
333 1.363373 12 N s 131 1.317389 5 C px
450 -1.157814 19 H s 73 1.037589 3 C px
74 -0.941692 3 C py 102 -0.875015 4 C px
Vector 63 Occ=0.000000D+00 E= 3.259644D-02
MO Center= -3.0D-01, -8.7D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.074154 1 C s 43 -2.617570 2 C s
44 2.617124 2 C px 130 -2.371661 5 C s
430 1.805703 17 H s 162 1.413568 6 C pz
410 -1.351463 15 H s 102 1.243220 4 C px
133 -1.198060 5 C pz 104 1.149621 4 C pz
Vector 64 Occ=0.000000D+00 E= 4.241560D-02
MO Center= -1.2D+00, -3.6D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.105431 1 C s 43 -4.063220 2 C s
130 -3.462229 5 C s 74 3.193992 3 C py
44 3.031393 2 C px 131 -2.675617 5 C px
15 2.449314 1 C px 333 -2.346139 12 N s
102 2.316924 4 C px 246 2.181129 9 N s
Vector 65 Occ=0.000000D+00 E= 5.366964D-02
MO Center= -7.5D-01, -2.8D-01, -7.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.179818 1 C s 44 5.274457 2 C px
43 -5.226291 2 C s 130 -4.325361 5 C s
15 3.602193 1 C px 73 2.510189 3 C px
333 2.513325 12 N s 131 2.271397 5 C px
161 2.241512 6 C py 190 -2.209314 7 C py
Vector 66 Occ=0.000000D+00 E= 5.836335D-02
MO Center= -4.8D-01, -1.8D+00, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.891649 3 C py 190 4.084671 7 C py
14 3.966552 1 C s 460 3.084920 20 H s
44 2.745013 2 C px 43 -2.650084 2 C s
246 -2.491544 9 N s 130 -2.225228 5 C s
333 -2.219233 12 N s 131 2.092910 5 C px
Vector 67 Occ=0.000000D+00 E= 6.139081D-02
MO Center= 2.2D-01, -4.1D-01, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.731872 19 H s 131 -2.475521 5 C px
73 -2.190108 3 C px 74 2.007937 3 C py
333 -1.667088 12 N s 246 1.610288 9 N s
440 1.578143 18 H s 43 -1.538395 2 C s
161 1.288672 6 C py 130 -1.267210 5 C s
Vector 68 Occ=0.000000D+00 E= 6.961928D-02
MO Center= -2.0D-02, -5.2D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.343695 1 C s 43 -5.060143 2 C s
130 -4.313075 5 C s 15 2.498634 1 C px
246 2.376380 9 N s 44 2.231695 2 C px
101 -1.931828 4 C s 450 1.726088 19 H s
333 -1.627488 12 N s 74 1.572335 3 C py
Vector 69 Occ=0.000000D+00 E= 7.253153D-02
MO Center= 1.4D-01, -3.3D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.745478 1 C s 43 -10.614280 2 C s
44 10.510627 2 C px 130 -9.482788 5 C s
15 5.293602 1 C px 74 4.689427 3 C py
102 4.022781 4 C px 72 3.737657 3 C s
333 -3.344819 12 N s 246 3.071147 9 N s
Vector 70 Occ=0.000000D+00 E= 7.747385D-02
MO Center= -5.3D-01, -6.0D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.299737 19 H s 46 -2.722342 2 C pz
43 -2.655974 2 C s 430 2.514103 17 H s
161 2.397223 6 C py 130 -2.222881 5 C s
101 -2.179483 4 C s 440 2.163413 18 H s
17 2.097033 1 C pz 72 -2.034141 3 C s
Vector 71 Occ=0.000000D+00 E= 7.765560D-02
MO Center= -2.6D-01, -1.6D+00, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.729933 1 C s 43 -9.592574 2 C s
44 8.003340 2 C px 130 -7.977582 5 C s
190 -5.939283 7 C py 333 4.265819 12 N s
15 4.010545 1 C px 450 3.778513 19 H s
161 3.725584 6 C py 246 3.487372 9 N s
Vector 72 Occ=0.000000D+00 E= 8.656415D-02
MO Center= -7.5D-01, -2.9D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.835602 1 C py 333 2.452450 12 N s
162 -2.317506 6 C pz 410 -2.326917 15 H s
103 -2.304701 4 C py 191 1.977346 7 C pz
391 -1.788106 14 O s 131 1.773983 5 C px
420 1.717771 16 H s 440 1.626127 18 H s
Vector 73 Occ=0.000000D+00 E= 9.391187D-02
MO Center= -2.8D-01, -2.1D-01, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 3.420274 18 H s 103 -2.893377 4 C py
161 -2.875154 6 C py 75 -2.827521 3 C pz
450 -2.763516 19 H s 410 2.506147 15 H s
73 2.345742 3 C px 420 2.240518 16 H s
15 2.206635 1 C px 333 2.126635 12 N s
Vector 74 Occ=0.000000D+00 E= 9.500647D-02
MO Center= -1.6D-01, -2.8D-01, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.167017 4 C py 333 -3.147549 12 N s
246 3.087447 9 N s 440 -2.625383 18 H s
161 2.594555 6 C py 450 2.464347 19 H s
16 2.284332 1 C py 362 2.139244 13 O s
410 -1.826638 15 H s 430 -1.779130 17 H s
Vector 75 Occ=0.000000D+00 E= 1.032158D-01
MO Center= -5.7D-01, -8.5D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.504653 6 C px 450 -3.855528 19 H s
44 3.762140 2 C px 131 -2.937439 5 C px
248 2.951260 9 N py 189 -2.907682 7 C px
246 2.666397 9 N s 304 -2.579122 11 O s
132 -2.419446 5 C py 410 2.308882 15 H s
Vector 76 Occ=0.000000D+00 E= 1.067415D-01
MO Center= -1.6D-01, 4.5D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.693435 1 C s 44 12.919460 2 C px
43 -11.790054 2 C s 130 -10.804125 5 C s
102 7.995622 4 C px 15 5.203900 1 C px
160 4.902910 6 C px 72 3.943024 3 C s
131 -3.362785 5 C px 440 -2.817405 18 H s
Vector 77 Occ=0.000000D+00 E= 1.115063D-01
MO Center= -1.3D+00, 1.4D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.703104 1 C s 43 -5.298204 2 C s
130 -4.795122 5 C s 430 -3.749272 17 H s
362 -3.681226 13 O s 133 -3.293642 5 C pz
104 2.913959 4 C pz 333 2.920670 12 N s
44 2.834403 2 C px 336 2.602108 12 N pz
Vector 78 Occ=0.000000D+00 E= 1.149137D-01
MO Center= -1.4D+00, -3.8D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.572858 1 C s 103 -3.432507 4 C py
43 -3.307551 2 C s 130 -3.234233 5 C s
391 -3.013496 14 O s 440 2.923752 18 H s
430 -2.835552 17 H s 410 -2.600947 15 H s
420 -2.554640 16 H s 333 2.447248 12 N s
Vector 79 Occ=0.000000D+00 E= 1.204481D-01
MO Center= 5.7D-01, -8.0D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 7.068058 19 H s 74 5.486717 3 C py
160 -5.329110 6 C px 333 -5.184324 12 N s
103 -4.331449 4 C py 362 3.431351 13 O s
73 -2.972075 3 C px 440 2.917180 18 H s
420 2.646290 16 H s 132 2.616022 5 C py
Vector 80 Occ=0.000000D+00 E= 1.300116D-01
MO Center= 1.2D+00, -3.7D-01, 3.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.943479 1 C s 246 -15.352718 9 N s
43 -13.541232 2 C s 131 12.672943 5 C px
130 -11.614395 5 C s 44 9.492370 2 C px
15 8.008509 1 C px 73 7.958758 3 C px
275 5.270740 10 O s 304 4.987804 11 O s
Vector 81 Occ=0.000000D+00 E= 1.319095D-01
MO Center= -2.0D+00, -4.8D-01, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.214479 16 H s 16 5.239511 1 C py
440 5.035824 18 H s 410 -4.992508 15 H s
103 -4.353533 4 C py 450 -4.205810 19 H s
45 -4.004120 2 C py 102 -3.944209 4 C px
161 -3.233767 6 C py 74 2.350290 3 C py
Vector 82 Occ=0.000000D+00 E= 1.327198D-01
MO Center= -4.1D-02, 5.3D-01, 7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -6.734586 18 H s 103 6.595288 4 C py
333 5.631704 12 N s 14 3.859384 1 C s
304 -3.732051 11 O s 362 -3.293005 13 O s
248 3.089760 9 N py 189 3.073289 7 C px
45 2.835993 2 C py 74 -2.691317 3 C py
Vector 83 Occ=0.000000D+00 E= 1.374698D-01
MO Center= -2.4D+00, -4.6D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.301753 2 C px 430 7.197835 17 H s
17 6.537444 1 C pz 14 6.400682 1 C s
410 -6.345337 15 H s 102 4.756962 4 C px
73 -4.563910 3 C px 420 -4.553885 16 H s
131 -4.348865 5 C px 160 4.033158 6 C px
Vector 84 Occ=0.000000D+00 E= 1.418557D-01
MO Center= -8.1D-01, -6.5D-01, -3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.558254 16 H s 16 4.521291 1 C py
191 -4.318777 7 C pz 162 3.244684 6 C pz
46 2.932556 2 C pz 73 2.532576 3 C px
131 2.522684 5 C px 14 2.273895 1 C s
189 2.113859 7 C px 410 -2.055236 15 H s
Vector 85 Occ=0.000000D+00 E= 1.441033D-01
MO Center= 1.5D-01, -1.6D-01, -2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.950407 1 C s 44 9.325508 2 C px
43 -7.740897 2 C s 130 -7.675595 5 C s
161 -6.767036 6 C py 74 6.691775 3 C py
190 6.388253 7 C py 103 -6.300285 4 C py
102 6.106654 4 C px 246 5.939986 9 N s
Vector 86 Occ=0.000000D+00 E= 1.514743D-01
MO Center= -2.8D-01, 7.3D-01, -3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.102601 14 O s 44 5.121556 2 C px
334 3.954262 12 N px 336 3.924173 12 N pz
133 3.788800 5 C pz 333 -3.451543 12 N s
362 -3.443280 13 O s 131 -3.394055 5 C px
162 -3.243092 6 C pz 102 3.193715 4 C px
Vector 87 Occ=0.000000D+00 E= 1.559973D-01
MO Center= -3.0D-01, -3.4D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.860852 1 C s 44 11.770416 2 C px
43 -10.698326 2 C s 130 -9.510904 5 C s
74 7.915047 3 C py 333 -7.732361 12 N s
246 -6.274123 9 N s 72 5.864073 3 C s
15 5.466271 1 C px 131 5.486296 5 C px
Vector 88 Occ=0.000000D+00 E= 1.582394D-01
MO Center= -6.6D-01, 1.7D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.572074 7 C px 14 5.089763 1 C s
410 4.649876 15 H s 15 3.668725 1 C px
333 -3.532066 12 N s 43 -3.376754 2 C s
16 -3.137222 1 C py 190 2.930965 7 C py
450 -2.939321 19 H s 362 2.882781 13 O s
Vector 89 Occ=0.000000D+00 E= 1.643058D-01
MO Center= -2.4D-01, -1.0D+00, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -7.790152 7 C py 46 7.447080 2 C pz
75 -6.485253 3 C pz 161 6.421319 6 C py
45 6.192488 2 C py 14 5.244291 1 C s
248 4.539627 9 N py 132 -4.333591 5 C py
275 4.150393 10 O s 103 4.041207 4 C py
Vector 90 Occ=0.000000D+00 E= 1.680023D-01
MO Center= -5.6D-01, 5.9D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 15.863524 12 N s 246 10.711912 9 N s
74 -8.159026 3 C py 73 7.684634 3 C px
72 -5.677076 3 C s 75 -5.468481 3 C pz
46 5.433960 2 C pz 188 -5.003626 7 C s
362 -4.666537 13 O s 304 -4.148013 11 O s
Vector 91 Occ=0.000000D+00 E= 1.729265D-01
MO Center= 2.3D-01, -5.7D-02, -2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.731103 9 N s 46 -9.327995 2 C pz
75 8.183652 3 C pz 131 -6.881834 5 C px
14 5.763447 1 C s 191 4.344949 7 C pz
104 -4.143039 4 C pz 133 4.102195 5 C pz
43 -4.066161 2 C s 17 3.462681 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.742626D-01
MO Center= -4.9D-01, -8.0D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.241245 1 C s 43 -29.817139 2 C s
44 25.690090 2 C px 130 -24.784888 5 C s
102 13.576900 4 C px 15 13.399579 1 C px
74 11.510538 3 C py 246 11.172709 9 N s
333 -9.260651 12 N s 72 7.989101 3 C s
Vector 93 Occ=0.000000D+00 E= 1.823396D-01
MO Center= -4.5D-01, -1.9D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.550963 1 C s 333 14.207722 12 N s
43 -12.680449 2 C s 44 12.301700 2 C px
130 -11.502809 5 C s 74 -10.170304 3 C py
73 9.042455 3 C px 190 -7.991663 7 C py
75 7.421974 3 C pz 46 -7.383505 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.844509D-01
MO Center= -2.3D-02, -1.6D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.217260 1 C s 333 -9.323349 12 N s
43 -6.499839 2 C s 130 -5.226869 5 C s
74 5.116753 3 C py 248 4.935740 9 N py
44 4.848565 2 C px 304 -4.545760 11 O s
391 4.297596 14 O s 160 3.300612 6 C px
Vector 95 Occ=0.000000D+00 E= 1.898623D-01
MO Center= 5.2D-01, 3.5D-02, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.780215 9 N s 131 -7.822138 5 C px
44 -6.167489 2 C px 74 4.492737 3 C py
45 -4.378858 2 C py 304 -4.310699 11 O s
75 4.120477 3 C pz 14 -3.323335 1 C s
190 3.139468 7 C py 362 3.063187 13 O s
Vector 96 Occ=0.000000D+00 E= 1.980018D-01
MO Center= -6.4D-01, 6.3D-01, 4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -7.442912 9 N s 131 7.330774 5 C px
304 4.160184 11 O s 14 3.542077 1 C s
191 3.231386 7 C pz 16 -3.188347 1 C py
44 3.004929 2 C px 420 -2.832569 16 H s
248 -2.816996 9 N py 162 -2.770117 6 C pz
Vector 97 Occ=0.000000D+00 E= 2.012674D-01
MO Center= -2.2D-01, -1.2D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.388608 1 C s 43 -15.977909 2 C s
44 14.267845 2 C px 130 -13.802547 5 C s
333 8.547185 12 N s 15 8.296414 1 C px
102 7.315428 4 C px 73 6.263059 3 C px
362 -4.856133 13 O s 45 4.610930 2 C py
Vector 98 Occ=0.000000D+00 E= 2.121691D-01
MO Center= 2.3D-01, -9.0D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.202877 1 C s 44 21.572479 2 C px
43 -17.814532 2 C s 130 -17.444249 5 C s
74 15.574142 3 C py 246 -15.185348 9 N s
131 12.924353 5 C px 190 11.745878 7 C py
15 8.919483 1 C px 333 -7.863110 12 N s
Vector 99 Occ=0.000000D+00 E= 2.162341D-01
MO Center= 2.0D-01, -8.4D-01, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.122928 1 C s 131 14.729995 5 C px
73 14.007058 3 C px 333 13.649583 12 N s
74 -13.084838 3 C py 44 11.889246 2 C px
246 -11.820289 9 N s 130 -9.324384 5 C s
450 -8.628812 19 H s 43 -7.947761 2 C s
Vector 100 Occ=0.000000D+00 E= 2.265940D-01
MO Center= -6.3D-01, 1.2D-02, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 41.344864 1 C s 43 -20.653006 2 C s
130 -17.832312 5 C s 44 15.541465 2 C px
15 10.315526 1 C px 45 8.044269 2 C py
190 -6.835376 7 C py 161 6.386351 6 C py
131 6.279190 5 C px 101 -5.504933 4 C s
Vector 101 Occ=0.000000D+00 E= 2.295088D-01
MO Center= 4.5D-01, -3.9D-01, -2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.421280 1 C s 44 15.281398 2 C px
130 -11.526588 5 C s 43 -11.167038 2 C s
246 6.951076 9 N s 102 6.381581 4 C px
160 5.910086 6 C px 161 -5.396880 6 C py
15 5.304379 1 C px 190 4.031041 7 C py
Vector 102 Occ=0.000000D+00 E= 2.339001D-01
MO Center= 5.3D-01, 4.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 6.663848 4 C py 73 5.464620 3 C px
102 -5.375205 4 C px 334 -5.151269 12 N px
362 4.001571 13 O s 248 3.832347 9 N py
131 3.587742 5 C px 275 3.399001 10 O s
333 -3.343451 12 N s 440 -3.334070 18 H s
Vector 103 Occ=0.000000D+00 E= 2.412565D-01
MO Center= 1.8D-01, 9.8D-02, -9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.917332 1 C s 44 6.316022 2 C px
102 6.089411 4 C px 189 4.811447 7 C px
130 -4.504422 5 C s 246 -4.409066 9 N s
43 -4.330919 2 C s 15 3.866621 1 C px
131 3.546677 5 C px 46 3.503538 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.449311D-01
MO Center= 3.7D-01, -2.7D-01, -6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 40.285229 1 C s 43 -23.915254 2 C s
44 23.441853 2 C px 130 -20.523107 5 C s
15 8.458112 1 C px 101 -7.968694 4 C s
102 5.763198 4 C px 103 -5.483516 4 C py
184 -5.440353 7 C s 161 4.866152 6 C py
Vector 105 Occ=0.000000D+00 E= 2.493637D-01
MO Center= 1.2D-01, 2.4D-01, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.125142 1 C s 43 -14.823772 2 C s
130 -11.579985 5 C s 73 10.890306 3 C px
131 8.808582 5 C px 15 7.414765 1 C px
189 6.540676 7 C px 160 -6.176815 6 C px
44 5.956113 2 C px 103 -5.908610 4 C py
Vector 106 Occ=0.000000D+00 E= 2.561955D-01
MO Center= 4.0D-01, -4.8D-02, 2.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.629178 1 C s 248 7.237502 9 N py
44 6.430561 2 C px 103 5.182261 4 C py
275 5.160308 10 O s 130 -4.903830 5 C s
43 -4.759085 2 C s 304 -4.722121 11 O s
440 -4.291453 18 H s 46 4.247314 2 C pz
Vector 107 Occ=0.000000D+00 E= 2.588185D-01
MO Center= -6.5D-01, 8.1D-02, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.671890 1 C s 43 -26.314051 2 C s
44 25.780105 2 C px 130 -24.353431 5 C s
15 10.789913 1 C px 102 9.833757 4 C px
333 9.372260 12 N s 101 -7.151700 4 C s
131 7.172747 5 C px 248 -5.937204 9 N py
Vector 108 Occ=0.000000D+00 E= 2.718714D-01
MO Center= 1.5D-01, 6.1D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.800807 1 C s 336 8.339852 12 N pz
391 6.893093 14 O s 44 6.027157 2 C px
161 -5.904585 6 C py 75 -5.778709 3 C pz
450 -5.521941 19 H s 362 -5.381012 13 O s
103 -4.776151 4 C py 130 -4.703986 5 C s
Vector 109 Occ=0.000000D+00 E= 2.740600D-01
MO Center= 7.4D-01, -6.0D-01, 2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 12.827504 9 N py 103 11.178830 4 C py
161 10.786272 6 C py 14 10.155274 1 C s
132 -9.781657 5 C py 304 -7.359985 11 O s
275 7.011236 10 O s 43 -6.512875 2 C s
130 -5.770102 5 C s 44 5.677962 2 C px
Vector 110 Occ=0.000000D+00 E= 2.767209D-01
MO Center= 1.1D+00, -1.1D-01, 4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.903988 4 C py 74 -8.490119 3 C py
45 8.030138 2 C py 161 7.021394 6 C py
190 -6.462393 7 C py 14 -4.639733 1 C s
450 4.518831 19 H s 440 -4.334183 18 H s
160 -4.007599 6 C px 248 -3.860948 9 N py
Vector 111 Occ=0.000000D+00 E= 2.850174D-01
MO Center= -1.1D+00, 6.5D-01, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.251780 1 C s 333 -15.631389 12 N s
44 13.758600 2 C px 130 -10.962199 5 C s
43 -8.860077 2 C s 45 8.686643 2 C py
72 7.790247 3 C s 335 5.945049 12 N py
246 5.581807 9 N s 102 5.480386 4 C px
Vector 112 Occ=0.000000D+00 E= 2.873120D-01
MO Center= 4.2D-02, -1.0D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.482030 4 C py 161 5.927996 6 C py
440 -5.189255 18 H s 155 -4.297392 6 C s
102 4.073348 4 C px 336 3.721851 12 N pz
450 3.597805 19 H s 439 -3.479923 18 H s
362 -3.311475 13 O s 132 -3.028864 5 C py
Vector 113 Occ=0.000000D+00 E= 2.921403D-01
MO Center= -2.1D-01, -1.7D-01, -9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.569875 1 C s 190 5.871492 7 C py
45 -3.901335 2 C py 189 3.470875 7 C px
249 -2.914884 9 N pz 74 2.898357 3 C py
126 2.774198 5 C s 130 -2.604630 5 C s
333 2.504248 12 N s 219 -2.402683 8 O py
Vector 114 Occ=0.000000D+00 E= 2.943986D-01
MO Center= 5.9D-01, 3.5D-02, 6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.159192 1 C s 133 -6.044104 5 C pz
249 5.692357 9 N pz 39 -3.691958 2 C s
44 -3.394948 2 C px 10 3.020773 1 C s
333 -2.632633 12 N s 104 2.538360 4 C pz
429 -2.419277 17 H s 430 -2.160122 17 H s
Vector 115 Occ=0.000000D+00 E= 3.031937D-01
MO Center= -8.8D-01, 2.3D-02, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.062584 2 C px 14 16.209167 1 C s
130 -12.362860 5 C s 43 -10.703450 2 C s
131 7.214002 5 C px 15 4.978128 1 C px
72 4.631696 3 C s 45 4.381557 2 C py
335 4.020388 12 N py 97 3.927761 4 C s
Vector 116 Occ=0.000000D+00 E= 3.119886D-01
MO Center= 1.1D+00, -5.9D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.948010 1 C s 44 12.811753 2 C px
160 11.791830 6 C px 43 -11.241816 2 C s
130 -10.113195 5 C s 217 5.880534 8 O s
247 5.680125 9 N px 126 4.848323 5 C s
131 -4.785427 5 C px 189 -4.497134 7 C px
Vector 117 Occ=0.000000D+00 E= 3.156124D-01
MO Center= -2.8D-01, 2.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.136632 1 C s 44 11.001408 2 C px
130 -9.395129 5 C s 74 9.256015 3 C py
43 -9.160327 2 C s 333 -8.445629 12 N s
72 6.232273 3 C s 16 5.206907 1 C py
160 4.871689 6 C px 45 -4.200606 2 C py
Vector 118 Occ=0.000000D+00 E= 3.222245D-01
MO Center= -7.3D-01, 1.2D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -12.242127 3 C py 73 11.421147 3 C px
44 -9.327386 2 C px 102 -6.880177 4 C px
334 -5.350680 12 N px 333 5.073751 12 N s
103 4.688599 4 C py 131 4.108423 5 C px
17 -3.643092 1 C pz 72 -3.620703 3 C s
Vector 119 Occ=0.000000D+00 E= 3.290021D-01
MO Center= -1.8D-01, -5.2D-01, 5.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.983891 1 C s 44 19.482492 2 C px
102 15.794202 4 C px 130 -11.576222 5 C s
43 -11.490527 2 C s 131 -8.652847 5 C px
73 -8.427207 3 C px 190 -8.463411 7 C py
72 7.443433 3 C s 45 7.381203 2 C py
Vector 120 Occ=0.000000D+00 E= 3.399423D-01
MO Center= -2.5D-01, -1.4D-02, -3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 14.800176 4 C px 73 -12.361991 3 C px
131 -9.269672 5 C px 248 -8.904255 9 N py
74 8.619971 3 C py 275 -7.133716 10 O s
132 6.914125 5 C py 103 -6.679525 4 C py
189 -6.027552 7 C px 44 5.301670 2 C px
Vector 121 Occ=0.000000D+00 E= 3.404063D-01
MO Center= -1.6D+00, -2.9D-01, 2.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.244273 12 N s 74 -8.107675 3 C py
73 7.855194 3 C px 102 -7.779732 4 C px
217 -7.363119 8 O s 362 -5.479158 13 O s
248 4.963651 9 N py 335 4.650531 12 N py
14 -3.980128 1 C s 103 3.881952 4 C py
Vector 122 Occ=0.000000D+00 E= 3.464320D-01
MO Center= -1.5D+00, 5.7D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 18.874040 2 C px 14 17.633819 1 C s
74 11.379731 3 C py 130 -9.719552 5 C s
43 -9.373644 2 C s 334 -9.254233 12 N px
45 -7.870234 2 C py 17 7.468083 1 C pz
75 6.916894 3 C pz 362 6.680583 13 O s
Vector 123 Occ=0.000000D+00 E= 3.520458D-01
MO Center= -4.7D-01, 9.8D-02, -9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.325747 1 C s 248 -8.141458 9 N py
45 -8.095346 2 C py 190 7.466490 7 C py
74 7.114957 3 C py 160 -6.855794 6 C px
333 6.350023 12 N s 132 5.732427 5 C py
189 5.717106 7 C px 304 5.503651 11 O s
Vector 124 Occ=0.000000D+00 E= 3.526411D-01
MO Center= 2.7D-01, 2.0D-01, 5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.329870 1 C s 44 18.784799 2 C px
102 14.037287 4 C px 43 -13.141561 2 C s
130 -12.082588 5 C s 246 -7.586029 9 N s
73 -7.265705 3 C px 103 -7.093303 4 C py
160 6.721640 6 C px 74 6.419027 3 C py
Vector 125 Occ=0.000000D+00 E= 3.673226D-01
MO Center= -9.3D-01, 4.7D-02, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.057466 1 C s 44 13.998720 2 C px
190 -12.044149 7 C py 45 10.232286 2 C py
391 -9.686052 14 O s 102 8.954411 4 C px
43 -8.723534 2 C s 333 7.846589 12 N s
217 -7.540668 8 O s 130 -7.332741 5 C s
Vector 126 Occ=0.000000D+00 E= 3.831550D-01
MO Center= 7.4D-01, 1.7D-01, 6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.822244 1 C s 44 21.101496 2 C px
130 -13.716176 5 C s 333 -13.481125 12 N s
246 -12.373720 9 N s 43 -11.734770 2 C s
131 11.287004 5 C px 247 -8.906400 9 N px
362 8.549155 13 O s 72 8.370790 3 C s
Vector 127 Occ=0.000000D+00 E= 3.908181D-01
MO Center= 1.3D+00, 7.7D-02, 4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 26.450359 9 N s 14 -22.063584 1 C s
131 -15.249795 5 C px 44 -14.241966 2 C px
333 -12.941163 12 N s 275 -11.953643 10 O s
130 10.801487 5 C s 304 -10.106957 11 O s
247 7.981398 9 N px 43 7.731563 2 C s
Vector 128 Occ=0.000000D+00 E= 3.994119D-01
MO Center= -4.6D-01, 5.6D-01, 7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 21.185762 12 N s 74 -12.901427 3 C py
362 -11.968311 13 O s 335 7.423025 12 N py
190 -6.854211 7 C py 131 -6.705666 5 C px
14 -6.451587 1 C s 45 6.141863 2 C py
160 5.684054 6 C px 44 -5.203477 2 C px
Vector 129 Occ=0.000000D+00 E= 4.041407D-01
MO Center= -4.3D-01, -2.9D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.883170 2 C px 73 -10.418981 3 C px
333 -8.005152 12 N s 102 7.397776 4 C px
189 -6.113502 7 C px 160 5.758987 6 C px
391 5.173465 14 O s 39 -5.079272 2 C s
188 5.020571 7 C s 72 4.916498 3 C s
Vector 130 Occ=0.000000D+00 E= 4.153238D-01
MO Center= -7.6D-01, -2.1D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 11.704491 14 O s 362 -9.125304 13 O s
334 8.686577 12 N px 336 7.541975 12 N pz
14 7.452480 1 C s 102 7.256124 4 C px
248 -7.064365 9 N py 44 6.809059 2 C px
304 6.169924 11 O s 190 -6.069917 7 C py
Vector 131 Occ=0.000000D+00 E= 4.200328D-01
MO Center= -9.6D-03, 4.6D-02, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 24.661617 12 N s 14 17.777645 1 C s
74 -16.109378 3 C py 44 13.948088 2 C px
391 -10.338057 14 O s 130 -9.931133 5 C s
73 9.599114 3 C px 131 9.451501 5 C px
43 -8.119424 2 C s 247 -6.578548 9 N px
Vector 132 Occ=0.000000D+00 E= 4.350834D-01
MO Center= 8.1D-01, -2.0D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.538752 1 C s 131 20.077738 5 C px
246 -19.227731 9 N s 44 18.533510 2 C px
130 -15.929762 5 C s 43 -14.435823 2 C s
275 10.626796 10 O s 97 9.241353 4 C s
247 -8.951802 9 N px 184 -7.279411 7 C s
Vector 133 Occ=0.000000D+00 E= 4.417165D-01
MO Center= -4.5D-01, -3.8D-01, 2.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.397002 1 C s 43 -11.098418 2 C s
44 10.172236 2 C px 130 -10.185223 5 C s
391 -8.984136 14 O s 246 -8.834087 9 N s
131 8.117534 5 C px 334 -7.280456 12 N px
362 6.839866 13 O s 155 5.954422 6 C s
Vector 134 Occ=0.000000D+00 E= 4.463745D-01
MO Center= -2.7D-01, -2.4D-01, 2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.510893 1 C s 304 -9.117839 11 O s
44 8.834030 2 C px 43 -8.771791 2 C s
130 -7.977144 5 C s 246 7.240523 9 N s
74 6.810121 3 C py 190 6.162955 7 C py
391 5.350861 14 O s 248 4.723229 9 N py
Vector 135 Occ=0.000000D+00 E= 4.555240D-01
MO Center= -5.1D-01, -3.5D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.506777 1 C s 43 -27.543952 2 C s
44 26.851494 2 C px 130 -23.282530 5 C s
246 19.743772 9 N s 304 -11.089582 11 O s
15 10.092856 1 C px 102 8.509980 4 C px
10 8.162234 1 C s 74 6.762843 3 C py
Vector 136 Occ=0.000000D+00 E= 4.589584D-01
MO Center= -7.5D-01, -9.6D-02, 8.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.328337 1 C s 43 -19.317425 2 C s
130 -15.958994 5 C s 44 15.414995 2 C px
73 9.965163 3 C px 15 8.835144 1 C px
362 -8.204908 13 O s 391 6.510853 14 O s
246 6.284588 9 N s 336 5.944893 12 N pz
Vector 137 Occ=0.000000D+00 E= 4.619933D-01
MO Center= 3.1D-01, -5.5D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.674116 1 C s 44 17.407733 2 C px
43 -17.213928 2 C s 130 -14.926176 5 C s
333 -14.642556 12 N s 74 14.407576 3 C py
102 11.476622 4 C px 362 10.688945 13 O s
103 -7.115500 4 C py 248 -6.946495 9 N py
Vector 138 Occ=0.000000D+00 E= 4.708145D-01
MO Center= 5.3D-01, -1.4D+00, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.621094 1 C s 43 -13.994026 2 C s
44 13.759845 2 C px 130 -11.977711 5 C s
102 9.297747 4 C px 74 8.511923 3 C py
248 -7.122377 9 N py 333 -6.824888 12 N s
304 6.218403 11 O s 275 -6.149539 10 O s
Vector 139 Occ=0.000000D+00 E= 4.756312D-01
MO Center= -1.4D+00, 5.1D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.920714 1 C s 391 14.330339 14 O s
44 12.666977 2 C px 362 -10.890959 13 O s
43 -10.390702 2 C s 275 10.337985 10 O s
130 -10.149937 5 C s 248 8.340639 9 N py
304 -8.196662 11 O s 336 7.663228 12 N pz
Vector 140 Occ=0.000000D+00 E= 4.921874D-01
MO Center= 3.0D-01, -2.0D-02, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.372634 1 C s 275 16.150494 10 O s
248 15.459897 9 N py 131 11.866732 5 C px
304 -11.024196 11 O s 73 10.660994 3 C px
246 -9.845426 9 N s 391 -9.456990 14 O s
102 -8.323518 4 C px 44 8.280635 2 C px
Vector 141 Occ=0.000000D+00 E= 4.934035D-01
MO Center= 1.0D-01, -4.0D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.896771 1 C s 44 18.253842 2 C px
130 -14.842897 5 C s 43 -13.606426 2 C s
131 9.354730 5 C px 246 -8.454788 9 N s
184 -7.289083 7 C s 15 7.008030 1 C px
304 5.968299 11 O s 217 5.761359 8 O s
Vector 142 Occ=0.000000D+00 E= 5.008930D-01
MO Center= 9.0D-01, -5.1D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -17.436987 9 N py 14 16.772292 1 C s
275 -16.300457 10 O s 304 15.926978 11 O s
44 9.532989 2 C px 102 8.728081 4 C px
130 -8.202726 5 C s 43 -7.639350 2 C s
161 -7.002432 6 C py 103 -6.782593 4 C py
center of mass
--------------
x = 0.07295932 y = 0.06110509 z = 0.01025260
moments of inertia (a.u.)
------------------
2015.421835694549 444.349364446510 -116.811164998770
444.349364446510 3201.574280317095 -137.802140294630
-116.811164998770 -137.802140294630 5052.851938142903
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 -0.860725 -0.281911 -0.281911 -0.296903
1 0 1 0 -1.818251 -0.976622 -0.976622 0.134992
1 0 0 1 -0.112805 -0.352503 -0.352503 0.592201
2 2 0 0 -70.904115 -848.131966 -848.131966 1625.359816
2 1 1 0 3.871101 106.237351 106.237351 -208.603601
2 1 0 1 -1.271328 -30.951647 -30.951647 60.631966
2 0 2 0 -58.460275 -535.107173 -535.107173 1011.754070
2 0 1 1 -0.812195 -36.344920 -36.344920 71.877645
2 0 0 2 -59.689315 -51.863361 -51.863361 44.037407
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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
O 0.60 49 19.0 434
N 0.65 49 17.0 434
H 0.35 45 17.0 434
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.528351 -1.224704 -0.163720 0.001373 -0.000146 0.000197
2 C -2.710217 -0.943707 -0.120327 -0.001289 0.000054 0.000107
3 C -1.413013 1.366409 0.063161 0.000687 0.001288 0.000253
4 C 1.206608 1.584091 0.188083 -0.000949 0.000296 -0.001073
5 C 2.602438 -0.629795 0.050396 0.000370 -0.000147 0.000347
6 C 1.458076 -2.990102 -0.149702 -0.000971 -0.000341 0.000279
7 C -1.172868 -3.134760 -0.208242 0.000568 0.000001 -0.000213
8 O -2.400507 -5.403926 -0.358091 -0.000154 -0.000394 0.000335
9 N 5.395086 -0.489027 0.124194 -0.001130 -0.000181 -0.000021
10 O 6.577707 -2.481470 -0.190140 0.000642 -0.000117 -0.000357
11 O 6.357978 1.602717 0.497093 0.000418 0.000217 0.000400
12 N -2.839951 3.772656 0.123869 0.000414 -0.001522 -0.000302
13 O -2.070056 5.426329 1.578498 -0.000005 0.000472 0.000526
14 O -4.673489 3.970679 -1.308512 -0.000042 0.000365 -0.000195
15 H -6.482640 0.301659 0.856000 -0.000236 0.000036 -0.000084
16 H -6.073341 -3.048294 0.651467 -0.000097 -0.000109 0.000031
17 H -6.238164 -1.170382 -2.117858 -0.000252 0.000093 -0.000190
18 H 2.127295 3.407024 0.391812 0.000161 -0.000520 0.000110
19 H 2.650665 -4.666343 -0.252658 0.000331 0.000436 -0.000058
20 H -1.155760 -6.753297 -0.381686 0.000161 0.000219 -0.000091
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 24.24 |
----------------------------------------
| WALL | 0.01 | 24.30 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -755.24720074 -6.2D-05 0.00078 0.00023 0.01846 0.08785 975.1
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49886 -0.00077
2 Stretch 1 15 1.09481 0.00010
3 Stretch 1 16 1.09567 0.00013
4 Stretch 1 17 1.10057 0.00027
5 Stretch 2 3 1.40537 0.00054
6 Stretch 2 7 1.41716 0.00032
7 Stretch 3 4 1.39259 -0.00068
8 Stretch 3 12 1.48074 -0.00078
9 Stretch 4 5 1.38687 0.00003
10 Stretch 4 18 1.08607 -0.00038
11 Stretch 5 6 1.39211 -0.00017
12 Stretch 5 9 1.48020 -0.00007
13 Stretch 6 7 1.39468 -0.00049
14 Stretch 6 19 1.08998 -0.00016
15 Stretch 7 8 1.36756 0.00014
16 Stretch 8 20 0.97155 -0.00005
17 Stretch 9 10 1.23733 0.00047
18 Stretch 9 11 1.23443 0.00043
19 Stretch 12 13 1.23462 0.00066
20 Stretch 12 14 1.23569 0.00018
21 Bend 1 2 3 124.98322 0.00030
22 Bend 1 2 7 119.30701 -0.00009
23 Bend 2 1 15 112.22132 0.00013
24 Bend 2 1 16 110.07375 0.00002
25 Bend 2 1 17 110.57134 0.00008
26 Bend 2 3 4 124.15654 -0.00015
27 Bend 2 3 12 120.02814 0.00013
28 Bend 2 7 6 121.83101 -0.00006
29 Bend 2 7 8 116.58924 0.00022
30 Bend 3 2 7 115.69270 -0.00021
31 Bend 3 4 5 117.24528 0.00018
32 Bend 3 4 18 121.65029 0.00011
33 Bend 3 12 13 117.04936 -0.00000
34 Bend 3 12 14 117.38902 0.00017
35 Bend 4 3 12 115.81488 0.00002
36 Bend 4 5 6 122.02057 0.00012
37 Bend 4 5 9 119.19866 -0.00012
38 Bend 5 4 18 121.10405 -0.00030
39 Bend 5 6 7 119.02375 0.00013
40 Bend 5 6 19 118.82208 -0.00035
41 Bend 5 9 10 117.29251 0.00027
42 Bend 5 9 11 117.48087 0.00003
43 Bend 6 5 9 118.78059 -0.00000
44 Bend 6 7 8 121.57965 -0.00015
45 Bend 7 6 19 122.15410 0.00022
46 Bend 7 8 20 108.90626 -0.00025
47 Bend 10 9 11 125.22654 -0.00030
48 Bend 13 12 14 125.55232 -0.00017
49 Bend 15 1 16 109.53134 -0.00006
50 Bend 15 1 17 106.64352 -0.00014
51 Bend 16 1 17 107.64390 -0.00004
52 Torsion 1 2 3 4 177.69457 0.00001
53 Torsion 1 2 3 12 -2.55753 0.00002
54 Torsion 1 2 7 6 -179.39606 0.00000
55 Torsion 1 2 7 8 0.71234 -0.00005
56 Torsion 2 3 4 5 1.85422 -0.00005
57 Torsion 2 3 4 18 -177.92634 0.00004
58 Torsion 2 3 12 13 140.29585 -0.00012
59 Torsion 2 3 12 14 -40.75057 -0.00014
60 Torsion 2 7 6 5 1.27690 0.00001
61 Torsion 2 7 6 19 -178.81853 -0.00001
62 Torsion 2 7 8 20 -179.19864 -0.00002
63 Torsion 3 2 1 15 -28.37687 0.00003
64 Torsion 3 2 1 16 -150.63875 -0.00000
65 Torsion 3 2 1 17 90.55630 -0.00001
66 Torsion 3 2 7 6 -0.82414 -0.00000
67 Torsion 3 2 7 8 179.28426 -0.00006
68 Torsion 3 4 5 6 -1.35665 0.00005
69 Torsion 3 4 5 9 178.80002 0.00005
70 Torsion 4 3 2 7 -0.78550 0.00002
71 Torsion 4 3 12 13 -39.93589 -0.00011
72 Torsion 4 3 12 14 139.01769 -0.00013
73 Torsion 4 5 6 7 -0.13826 -0.00005
74 Torsion 4 5 6 19 179.95395 -0.00003
75 Torsion 4 5 9 10 -174.80458 0.00019
76 Torsion 4 5 9 11 5.28713 0.00019
77 Torsion 5 4 3 12 -177.90332 -0.00007
78 Torsion 5 6 7 8 -178.83688 0.00008
79 Torsion 6 5 4 18 178.42518 -0.00004
80 Torsion 6 5 9 10 5.34699 0.00019
81 Torsion 6 5 9 11 -174.56131 0.00019
82 Torsion 6 7 8 20 0.90947 -0.00008
83 Torsion 7 2 1 15 150.05242 0.00001
84 Torsion 7 2 1 16 27.79054 -0.00002
85 Torsion 7 2 1 17 -91.01442 -0.00003
86 Torsion 7 2 3 12 178.96241 0.00004
87 Torsion 7 6 5 9 179.70570 -0.00004
88 Torsion 8 7 6 19 1.06769 0.00005
89 Torsion 9 5 4 18 -1.41815 -0.00004
90 Torsion 9 5 6 19 -0.20209 -0.00002
91 Torsion 12 3 4 18 2.31612 0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
N 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
O 0.60 49 19.0 434
N 0.65 49 17.0 434
H 0.35 45 17.0 434
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 : 3.58245E-07
Largest S eigenvalue : 6.04537E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.58D-07 1.01D-06 1.10D-06 2.82D-06 3.57D-06 6.05D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Time after variat. SCF: 966.2
Time prior to 1st pass: 966.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248400
Stack Space remaining (MW): 62.26 62256204
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -755.2470323878 -1.64D+03 1.24D-04 1.46D-03 977.0
d= 0,ls=0.0,diis 2 -755.2472223608 -1.90D-04 2.15D-05 2.82D-05 987.7
d= 0,ls=0.0,diis 3 -755.2472192729 3.09D-06 1.58D-05 5.73D-05 998.6
d= 0,ls=0.0,diis 4 -755.2472179219 1.35D-06 9.07D-06 7.03D-05 1009.4
d= 0,ls=0.0,diis 5 -755.2472248075 -6.89D-06 1.53D-06 1.11D-06 1020.2
d= 0,ls=0.0,diis 6 -755.2472249290 -1.21D-07 4.50D-07 6.45D-08 1031.0
Total DFT energy = -755.247224929004
One electron energy = -2785.874679318940
Coulomb energy = 1242.243248135301
Exchange-Corr. energy = -95.993739517286
Nuclear repulsion energy = 884.377945771921
Numeric. integr. density = 101.999951962765
Total iterative time = 64.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.910716D+00
MO Center= -2.9D+00, -6.5D-01, -8.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565827 1 C s 2 0.450755 1 C s
Vector 15 Occ=2.000000D+00 E=-1.152136D+00
MO Center= -1.6D+00, 2.2D+00, 7.1D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.395582 12 N s 354 0.263992 13 O s
383 0.263493 14 O s 329 0.150833 12 N s
Vector 16 Occ=2.000000D+00 E=-1.149483D+00
MO Center= 3.1D+00, -2.4D-01, 7.7D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.396470 9 N s 296 0.264187 11 O s
267 0.261496 10 O s
Vector 17 Occ=2.000000D+00 E=-1.022462D+00
MO Center= -1.0D+00, -2.7D+00, -1.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.502875 8 O s 213 0.339220 8 O s
205 -0.169760 8 O s
Vector 18 Occ=2.000000D+00 E=-9.903681D-01
MO Center= -1.7D+00, 2.3D+00, 6.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.356729 13 O s 383 -0.358047 14 O s
387 -0.233431 14 O s 358 0.230844 13 O s
Vector 19 Occ=2.000000D+00 E=-9.876896D-01
MO Center= 3.2D+00, -2.5D-01, 7.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.355424 10 O s 296 -0.353459 11 O s
271 0.250465 10 O s 300 -0.248283 11 O s
240 -0.209660 9 N py
Vector 20 Occ=2.000000D+00 E=-8.490866D-01
MO Center= 3.2D-02, -1.4D-01, 2.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.244424 3 C s 122 0.232055 5 C s
93 0.203420 4 C s 35 0.185363 2 C s
151 0.165977 6 C s
Vector 21 Occ=2.000000D+00 E=-7.833202D-01
MO Center= 2.4D-01, -5.2D-02, 6.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.272492 5 C s 64 -0.213037 3 C s
35 -0.198280 2 C s 151 0.156574 6 C s
Vector 22 Occ=2.000000D+00 E=-7.484925D-01
MO Center= -6.7D-01, -2.5D-01, -2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.250730 7 C s 35 0.186960 2 C s
93 -0.186884 4 C s 64 -0.174666 3 C s
Vector 23 Occ=2.000000D+00 E=-7.016872D-01
MO Center= -2.0D-01, -6.9D-01, -3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.262193 1 C s 151 -0.206743 6 C s
14 0.181149 1 C s 238 0.169912 9 N s
Vector 24 Occ=2.000000D+00 E=-6.700570D-01
MO Center= 6.4D-02, 5.9D-01, 3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.294121 4 C s 325 -0.215384 12 N s
151 -0.174238 6 C s 383 0.153870 14 O s
Vector 25 Occ=2.000000D+00 E=-6.309239D-01
MO Center= -8.1D-01, -1.0D+00, -7.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.285422 1 C s 151 0.184739 6 C s
238 -0.169590 9 N s 180 -0.167919 7 C s
Vector 26 Occ=2.000000D+00 E=-6.013080D-01
MO Center= -9.5D-01, -8.3D-01, -4.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.203958 8 O py 35 -0.167455 2 C s
180 0.165464 7 C s
Vector 27 Occ=2.000000D+00 E=-5.517411D-01
MO Center= 3.9D-01, 2.9D-01, -1.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -0.210479 9 N s 122 0.197459 5 C s
325 0.188667 12 N s 387 -0.174836 14 O s
383 -0.167289 14 O s 267 0.160801 10 O s
271 0.158376 10 O s 296 0.158467 11 O s
300 0.155193 11 O s
Vector 28 Occ=2.000000D+00 E=-5.331479D-01
MO Center= 2.4D-01, 4.6D-01, 4.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.236762 1 C s 325 -0.179391 12 N s
358 0.172855 13 O s 354 0.170638 13 O s
300 0.169192 11 O s 44 0.167561 2 C px
296 0.167066 11 O s 383 0.165888 14 O s
387 0.166390 14 O s 238 -0.150642 9 N s
Vector 29 Occ=2.000000D+00 E=-5.165111D-01
MO Center= 5.1D-01, -2.8D-01, -9.8D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.286737 1 C s 44 0.207242 2 C px
271 0.151805 10 O s
Vector 30 Occ=2.000000D+00 E=-5.091460D-01
MO Center= -1.9D-01, 5.9D-01, 3.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.163527 12 N pz
Vector 31 Occ=2.000000D+00 E=-5.011895D-01
MO Center= 2.8D+00, -2.4D-01, 8.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.333499 9 N pz 237 0.216582 9 N pz
245 0.209160 9 N pz 299 0.169424 11 O pz
270 0.164554 10 O pz
Vector 32 Occ=2.000000D+00 E=-4.897185D-01
MO Center= -1.4D-01, 8.5D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -0.162436 13 O s 14 0.155200 1 C s
354 -0.153203 13 O s
Vector 33 Occ=2.000000D+00 E=-4.833062D-01
MO Center= -1.5D+00, 1.2D+00, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.235286 14 O s 383 0.202539 14 O s
14 0.185511 1 C s 328 0.184971 12 N pz
384 -0.181975 14 O px 358 -0.165144 13 O s
356 -0.154381 13 O py
Vector 34 Occ=2.000000D+00 E=-4.733877D-01
MO Center= 2.1D+00, 2.0D-01, 9.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.217214 9 N py 271 0.210690 10 O s
300 -0.211368 11 O s 267 0.169671 10 O s
296 -0.166825 11 O s 298 -0.155920 11 O py
Vector 35 Occ=2.000000D+00 E=-4.652023D-01
MO Center= 1.1D-01, -3.7D-01, 9.5D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.138834 2 C s
Vector 36 Occ=2.000000D+00 E=-4.542707D-01
MO Center= -5.5D-01, 3.6D-01, 3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.139143 4 C px 326 0.137253 12 N px
Vector 37 Occ=2.000000D+00 E=-4.251866D-01
MO Center= -1.3D+00, -1.1D+00, -1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.185401 7 C pz 212 0.182001 8 O pz
216 0.156962 8 O pz 38 0.154229 2 C pz
Vector 38 Occ=2.000000D+00 E=-3.980820D-01
MO Center= -5.4D-01, -2.9D-01, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.181420 4 C py
Vector 39 Occ=2.000000D+00 E=-3.943740D-01
MO Center= -8.3D-01, -1.3D+00, -6.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.204106 8 O px 214 0.171213 8 O px
Vector 40 Occ=2.000000D+00 E=-3.815250D-01
MO Center= -2.1D+00, -1.2D+00, -2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231145 1 C pz 428 -0.197669 17 H s
212 -0.194355 8 O pz 216 -0.165922 8 O pz
5 0.163119 1 C pz
Vector 41 Occ=2.000000D+00 E=-3.670561D-01
MO Center= -1.6D+00, -9.7D-01, -1.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.173360 7 C px 408 -0.160104 15 H s
36 -0.151191 2 C px
Vector 42 Occ=2.000000D+00 E=-3.581718D-01
MO Center= -1.6D+00, -1.1D+00, -8.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.212874 8 O px 8 -0.182714 1 C py
214 0.166708 8 O px 418 0.153593 16 H s
Vector 43 Occ=2.000000D+00 E=-3.512800D-01
MO Center= -9.2D-02, -5.3D-01, -3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.220732 8 O pz 216 0.194871 8 O pz
96 -0.190581 4 C pz 125 -0.173306 5 C pz
67 -0.163286 3 C pz 208 0.150615 8 O pz
Vector 44 Occ=2.000000D+00 E=-2.993870D-01
MO Center= -1.7D+00, 2.4D+00, 8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.240923 1 C s 386 -0.231419 14 O pz
357 0.225018 13 O pz 74 0.223026 3 C py
390 -0.208013 14 O pz 44 0.205638 2 C px
355 -0.199001 13 O px 361 0.197273 13 O pz
333 -0.195765 12 N s 384 0.187265 14 O px
Vector 45 Occ=2.000000D+00 E=-2.988809D-01
MO Center= 3.1D+00, -1.5D-01, 8.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -0.316879 11 O pz 270 0.293610 10 O pz
303 -0.276880 11 O pz 274 0.257269 10 O pz
295 -0.216630 11 O pz 266 0.200887 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.885034D-01
MO Center= -7.0D-02, 3.5D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.186988 13 O px 67 0.174639 3 C pz
154 -0.168318 6 C pz 125 -0.167158 5 C pz
359 0.165526 13 O px
Vector 47 Occ=2.000000D+00 E=-2.873419D-01
MO Center= 9.4D-01, 6.4D-01, -4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.229802 1 C s 268 -0.217114 10 O px
385 -0.206435 14 O py 297 -0.202189 11 O px
272 -0.193255 10 O px 44 0.188036 2 C px
389 -0.186891 14 O py 301 -0.179594 11 O px
264 -0.152757 10 O px
Vector 48 Occ=2.000000D+00 E=-2.791563D-01
MO Center= 4.4D-01, 1.1D+00, 8.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.281050 1 C s 297 -0.195825 11 O px
385 0.187163 14 O py 356 0.184370 13 O py
44 0.179990 2 C px 268 -0.179440 10 O px
301 -0.175265 11 O px 389 0.171234 14 O py
333 0.164081 12 N s 272 -0.160396 10 O px
Vector 49 Occ=2.000000D+00 E=-2.644982D-01
MO Center= 3.0D+00, -7.7D-02, 9.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.261025 11 O px 301 0.247176 11 O px
268 -0.221848 10 O px 272 -0.214248 10 O px
269 -0.207520 10 O py 298 -0.187433 11 O py
293 0.178462 11 O px 273 -0.172105 10 O py
248 0.168790 9 N py 14 -0.160990 1 C s
Vector 50 Occ=2.000000D+00 E=-2.590124D-01
MO Center= -1.2D+00, 1.4D+00, -2.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.248222 14 O py 389 0.234436 14 O py
355 0.175708 13 O px 381 0.170947 14 O py
359 0.155003 13 O px
Vector 51 Occ=2.000000D+00 E=-2.474993D-01
MO Center= -3.3D-01, -8.3D-01, -3.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.228665 8 O pz 216 0.215185 8 O pz
96 0.199297 4 C pz 183 -0.180795 7 C pz
100 0.165349 4 C pz 187 -0.157274 7 C pz
208 0.156389 8 O pz 154 -0.155391 6 C pz
Vector 52 Occ=0.000000D+00 E=-1.466971D-01
MO Center= 1.3D+00, -4.7D-02, 3.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.254855 9 N pz 241 0.241869 9 N pz
303 -0.208528 11 O pz 299 -0.199531 11 O pz
274 -0.198473 10 O pz 270 -0.186325 10 O pz
42 0.177400 2 C pz 158 -0.175580 6 C pz
38 0.171592 2 C pz 237 0.158871 9 N pz
Vector 53 Occ=0.000000D+00 E=-1.387435D-01
MO Center= -3.7D-01, 1.5D+00, 6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.242215 1 C s 332 -0.224580 12 N pz
328 -0.206941 12 N pz 330 0.186608 12 N px
390 0.174077 14 O pz 245 -0.169188 9 N pz
326 0.169240 12 N px 100 0.164672 4 C pz
361 0.164691 13 O pz 386 0.159722 14 O pz
Vector 54 Occ=0.000000D+00 E=-7.192457D-02
MO Center= -3.5D-01, -8.5D-02, -7.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.666282 1 C s 75 0.347738 3 C pz
43 -0.338358 2 C s 187 -0.330651 7 C pz
71 0.317957 3 C pz 162 0.306321 6 C pz
44 0.299724 2 C px 130 -0.291028 5 C s
158 0.260645 6 C pz 67 0.249343 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.939495D-02
MO Center= 5.1D-01, -3.8D-01, -2.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.372718 2 C pz 129 0.342196 5 C pz
42 0.299689 2 C pz 133 0.285883 5 C pz
245 -0.264200 9 N pz 125 0.252462 5 C pz
75 -0.246007 3 C pz 187 -0.246619 7 C pz
241 -0.231726 9 N pz 38 0.217865 2 C pz
Vector 56 Occ=0.000000D+00 E=-4.788185D-02
MO Center= -3.4D-01, -3.6D+00, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.009352 1 C s 450 -0.930191 19 H s
460 -0.854018 20 H s 459 -0.671632 20 H s
160 0.661255 6 C px 131 -0.451218 5 C px
217 0.429451 8 O s 333 0.412704 12 N s
44 0.399802 2 C px 102 0.360169 4 C px
Vector 57 Occ=0.000000D+00 E=-1.751118D-02
MO Center= -2.1D+00, -1.1D+00, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.396520 1 C s 43 -2.266420 2 C s
130 -2.104559 5 C s 246 1.458290 9 N s
430 -1.255237 17 H s 333 1.085994 12 N s
44 1.025625 2 C px 450 0.969563 19 H s
410 -0.875965 15 H s 10 0.768683 1 C s
Vector 58 Occ=0.000000D+00 E=-9.367283D-03
MO Center= 9.8D-01, 7.6D-02, 1.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.333888 18 H s 131 1.928589 5 C px
450 1.931677 19 H s 103 -1.624954 4 C py
246 -1.600018 9 N s 160 -1.438389 6 C px
102 -1.338584 4 C px 74 0.888370 3 C py
460 -0.795478 20 H s 161 0.684329 6 C py
Vector 59 Occ=0.000000D+00 E= 9.501685D-03
MO Center= -9.4D-01, 6.1D-02, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.591785 1 C s 246 -3.579187 9 N s
333 -2.777498 12 N s 131 2.536753 5 C px
161 1.917798 6 C py 410 -1.844887 15 H s
72 1.477159 3 C s 450 1.259675 19 H s
190 -1.179554 7 C py 188 1.118247 7 C s
Vector 60 Occ=0.000000D+00 E= 1.634358D-02
MO Center= -2.3D+00, -1.0D+00, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.511053 1 C s 430 -3.214694 17 H s
420 2.371092 16 H s 43 -1.480014 2 C s
131 1.296211 5 C px 17 -1.178614 1 C pz
246 -1.169697 9 N s 15 1.140860 1 C px
130 -1.125409 5 C s 73 1.039987 3 C px
Vector 61 Occ=0.000000D+00 E= 1.789694D-02
MO Center= 5.3D-01, -8.2D-01, -2.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.188001 1 C s 450 -4.047950 19 H s
103 -3.032534 4 C py 440 2.956371 18 H s
74 2.625543 3 C py 161 -2.254953 6 C py
160 1.702795 6 C px 43 -1.583709 2 C s
44 1.527866 2 C px 45 -1.483417 2 C py
Vector 62 Occ=0.000000D+00 E= 2.635998D-02
MO Center= -2.2D+00, -5.5D-01, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 3.291715 16 H s 410 -2.569862 15 H s
440 1.587770 18 H s 16 1.529149 1 C py
333 1.364570 12 N s 131 1.335266 5 C px
450 -1.152629 19 H s 73 1.047494 3 C px
74 -0.949046 3 C py 102 -0.883755 4 C px
Vector 63 Occ=0.000000D+00 E= 3.269802D-02
MO Center= -3.1D-01, -8.7D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.123940 1 C s 43 -2.657415 2 C s
44 2.648708 2 C px 130 -2.396305 5 C s
430 1.822537 17 H s 162 1.412712 6 C pz
410 -1.385225 15 H s 102 1.267567 4 C px
133 -1.194149 5 C pz 15 1.158262 1 C px
Vector 64 Occ=0.000000D+00 E= 4.241784D-02
MO Center= -1.2D+00, -3.6D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.077659 1 C s 43 -4.045474 2 C s
130 -3.439322 5 C s 74 3.202995 3 C py
44 3.018329 2 C px 131 -2.666185 5 C px
15 2.440073 1 C px 333 -2.358905 12 N s
102 2.305580 4 C px 246 2.159748 9 N s
Vector 65 Occ=0.000000D+00 E= 5.358565D-02
MO Center= -7.4D-01, -2.7D-01, -7.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.069460 1 C s 44 5.222368 2 C px
43 -5.157643 2 C s 130 -4.255947 5 C s
15 3.571117 1 C px 333 2.547538 12 N s
73 2.525214 3 C px 131 2.280534 5 C px
161 2.220103 6 C py 190 -2.215483 7 C py
Vector 66 Occ=0.000000D+00 E= 5.839855D-02
MO Center= -4.8D-01, -1.8D+00, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.914719 3 C py 190 4.123081 7 C py
14 3.977354 1 C s 460 3.095825 20 H s
44 2.750054 2 C px 43 -2.660560 2 C s
246 -2.471217 9 N s 130 -2.229309 5 C s
333 -2.238295 12 N s 131 2.088325 5 C px
Vector 67 Occ=0.000000D+00 E= 6.148781D-02
MO Center= 2.2D-01, -4.2D-01, 9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.747367 19 H s 131 -2.486296 5 C px
73 -2.173517 3 C px 74 1.973810 3 C py
333 -1.642623 12 N s 246 1.616461 9 N s
440 1.586659 18 H s 43 -1.525667 2 C s
161 1.285926 6 C py 130 -1.257312 5 C s
Vector 68 Occ=0.000000D+00 E= 6.969037D-02
MO Center= -3.5D-02, -5.0D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.691660 1 C s 43 -5.233583 2 C s
130 -4.460625 5 C s 15 2.604391 1 C px
44 2.426585 2 C px 246 2.384300 9 N s
101 -1.971399 4 C s 450 1.629680 19 H s
333 -1.596755 12 N s 74 1.572600 3 C py
Vector 69 Occ=0.000000D+00 E= 7.254047D-02
MO Center= 1.6D-01, -3.3D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.676123 1 C s 43 -10.554951 2 C s
44 10.496572 2 C px 130 -9.404670 5 C s
15 5.266775 1 C px 74 4.682114 3 C py
102 4.012689 4 C px 72 3.733638 3 C s
333 -3.353729 12 N s 246 3.077252 9 N s
Vector 70 Occ=0.000000D+00 E= 7.749344D-02
MO Center= -1.7D-01, -5.8D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.349656 1 C s 43 -5.335569 2 C s
130 -4.442012 5 C s 450 4.231927 19 H s
161 3.355903 6 C py 101 -2.736022 4 C s
46 -2.522153 2 C pz 333 2.517787 12 N s
73 2.469880 3 C px 15 2.080212 1 C px
Vector 71 Occ=0.000000D+00 E= 7.770402D-02
MO Center= -6.1D-01, -1.7D+00, -1.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.252854 1 C s 43 -8.380707 2 C s
44 7.739655 2 C px 130 -6.940004 5 C s
190 -5.632007 7 C py 333 3.685647 12 N s
15 3.544368 1 C px 246 3.214691 9 N s
460 -3.180366 20 H s 45 3.103530 2 C py
Vector 72 Occ=0.000000D+00 E= 8.658490D-02
MO Center= -7.5D-01, -2.9D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.828930 1 C py 333 2.483143 12 N s
103 -2.336975 4 C py 410 -2.336977 15 H s
162 -2.321223 6 C pz 191 1.991416 7 C pz
131 1.799883 5 C px 391 -1.790836 14 O s
420 1.709485 16 H s 440 1.655250 18 H s
Vector 73 Occ=0.000000D+00 E= 9.400737D-02
MO Center= -3.4D-01, -1.9D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 3.241500 18 H s 75 -2.902258 3 C pz
103 -2.681105 4 C py 161 -2.680128 6 C py
450 -2.551221 19 H s 410 2.377293 15 H s
420 2.323617 16 H s 73 2.221568 3 C px
15 2.033485 1 C px 333 1.850396 12 N s
Vector 74 Occ=0.000000D+00 E= 9.499447D-02
MO Center= -1.2D-01, -3.0D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.330959 4 C py 333 -3.294159 12 N s
246 3.172165 9 N s 440 -2.851462 18 H s
161 2.801285 6 C py 450 2.686267 19 H s
16 2.217402 1 C py 362 2.192529 13 O s
410 -2.021848 15 H s 131 -1.878889 5 C px
Vector 75 Occ=0.000000D+00 E= 1.032464D-01
MO Center= -5.7D-01, -8.5D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.498607 6 C px 450 -3.856030 19 H s
44 3.817689 2 C px 248 2.968578 9 N py
189 -2.888736 7 C px 131 -2.871115 5 C px
246 2.623501 9 N s 304 -2.575287 11 O s
132 -2.443711 5 C py 410 2.290227 15 H s
Vector 76 Occ=0.000000D+00 E= 1.067800D-01
MO Center= -1.5D-01, 4.5D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.758468 1 C s 44 12.990389 2 C px
43 -11.824418 2 C s 130 -10.814376 5 C s
102 7.991773 4 C px 15 5.226584 1 C px
160 4.913221 6 C px 72 3.940515 3 C s
131 -3.344252 5 C px 440 -2.831814 18 H s
Vector 77 Occ=0.000000D+00 E= 1.115657D-01
MO Center= -1.3D+00, 1.4D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.741264 1 C s 43 -5.380264 2 C s
130 -4.843397 5 C s 430 -3.754042 17 H s
362 -3.669383 13 O s 133 -3.329184 5 C pz
104 2.939983 4 C pz 44 2.915787 2 C px
333 2.920229 12 N s 336 2.583461 12 N pz
Vector 78 Occ=0.000000D+00 E= 1.149253D-01
MO Center= -1.5D+00, -3.8D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.695190 1 C s 103 -3.433021 4 C py
43 -3.340181 2 C s 130 -3.249243 5 C s
391 -2.993472 14 O s 440 2.904034 18 H s
430 -2.881380 17 H s 410 -2.627920 15 H s
420 -2.540448 16 H s 333 2.450438 12 N s
Vector 79 Occ=0.000000D+00 E= 1.205460D-01
MO Center= 5.7D-01, -7.9D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 7.070415 19 H s 74 5.486519 3 C py
160 -5.307024 6 C px 333 -5.214312 12 N s
103 -4.328009 4 C py 362 3.442440 13 O s
73 -2.997223 3 C px 440 2.897809 18 H s
132 2.628892 5 C py 420 2.638582 16 H s
Vector 80 Occ=0.000000D+00 E= 1.299727D-01
MO Center= 1.2D+00, -3.7D-01, 4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.890013 1 C s 246 -15.429590 9 N s
43 -13.511119 2 C s 131 12.724843 5 C px
130 -11.543720 5 C s 44 9.392256 2 C px
15 8.011871 1 C px 73 8.018597 3 C px
275 5.277815 10 O s 304 5.022627 11 O s
Vector 81 Occ=0.000000D+00 E= 1.319540D-01
MO Center= -2.0D+00, -4.8D-01, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.226281 16 H s 16 5.242964 1 C py
440 5.027655 18 H s 410 -4.985909 15 H s
103 -4.347523 4 C py 450 -4.206767 19 H s
45 -4.015407 2 C py 102 -3.920468 4 C px
161 -3.247113 6 C py 74 2.375929 3 C py
Vector 82 Occ=0.000000D+00 E= 1.327067D-01
MO Center= -3.0D-02, 5.2D-01, 7.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -6.736253 18 H s 103 6.640081 4 C py
333 5.662330 12 N s 14 3.825994 1 C s
304 -3.733524 11 O s 362 -3.270661 13 O s
248 3.131665 9 N py 189 3.095838 7 C px
45 2.852087 2 C py 74 -2.724907 3 C py
Vector 83 Occ=0.000000D+00 E= 1.375368D-01
MO Center= -2.5D+00, -4.7D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.382600 2 C px 430 7.224319 17 H s
14 6.663774 1 C s 17 6.565929 1 C pz
410 -6.337240 15 H s 102 4.757958 4 C px
420 -4.617073 16 H s 73 -4.502558 3 C px
131 -4.301434 5 C px 160 4.028080 6 C px
Vector 84 Occ=0.000000D+00 E= 1.418804D-01
MO Center= -8.1D-01, -6.6D-01, -2.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.548037 16 H s 16 4.539110 1 C py
191 -4.324331 7 C pz 162 3.254203 6 C pz
46 2.908849 2 C pz 14 2.856082 1 C s
73 2.469624 3 C px 131 2.425208 5 C px
410 -2.156036 15 H s 189 2.095377 7 C px
Vector 85 Occ=0.000000D+00 E= 1.441163D-01
MO Center= 1.5D-01, -1.6D-01, -3.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.701265 1 C s 44 9.231950 2 C px
43 -7.621739 2 C s 130 -7.549317 5 C s
161 -6.784830 6 C py 74 6.716941 3 C py
190 6.406706 7 C py 103 -6.313596 4 C py
102 6.096966 4 C px 246 5.998737 9 N s
Vector 86 Occ=0.000000D+00 E= 1.515643D-01
MO Center= -2.9D-01, 7.2D-01, -3.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.044004 14 O s 44 5.249876 2 C px
334 3.956476 12 N px 336 3.892939 12 N pz
133 3.786468 5 C pz 362 -3.480136 13 O s
131 -3.370596 5 C px 333 -3.292969 12 N s
102 3.256700 4 C px 162 -3.236212 6 C pz
Vector 87 Occ=0.000000D+00 E= 1.559637D-01
MO Center= -2.9D-01, -3.4D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.770558 1 C s 44 11.730545 2 C px
43 -10.690705 2 C s 130 -9.465166 5 C s
74 8.017299 3 C py 333 -7.788976 12 N s
246 -6.233214 9 N s 72 5.796782 3 C s
15 5.495772 1 C px 131 5.468502 5 C px
Vector 88 Occ=0.000000D+00 E= 1.582631D-01
MO Center= -6.4D-01, 1.6D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.556646 7 C px 14 4.809854 1 C s
410 4.626488 15 H s 15 3.585182 1 C px
333 -3.579204 12 N s 43 -3.258261 2 C s
16 -3.137202 1 C py 190 3.008777 7 C py
450 -2.957882 19 H s 362 2.862280 13 O s
Vector 89 Occ=0.000000D+00 E= 1.643498D-01
MO Center= -2.3D-01, -1.0D+00, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -7.762843 7 C py 46 7.311975 2 C pz
75 -6.414125 3 C pz 161 6.407699 6 C py
45 6.156092 2 C py 14 5.286537 1 C s
248 4.634003 9 N py 132 -4.338143 5 C py
275 4.230556 10 O s 103 4.035009 4 C py
Vector 90 Occ=0.000000D+00 E= 1.681044D-01
MO Center= -5.7D-01, 5.9D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 15.953240 12 N s 246 10.656247 9 N s
74 -8.263215 3 C py 73 7.727888 3 C px
72 -5.744503 3 C s 75 -5.512883 3 C pz
46 5.476018 2 C pz 188 -5.043199 7 C s
362 -4.663119 13 O s 304 -4.177447 11 O s
Vector 91 Occ=0.000000D+00 E= 1.729256D-01
MO Center= 2.0D-01, 2.7D-03, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 9.716007 2 C pz 246 -9.521506 9 N s
75 -8.325203 3 C pz 131 6.294061 5 C px
191 -4.494258 7 C pz 104 4.236991 4 C pz
133 -4.183218 5 C pz 17 -3.598608 1 C pz
103 -3.252135 4 C py 162 3.142062 6 C pz
Vector 92 Occ=0.000000D+00 E= 1.742428D-01
MO Center= -4.6D-01, -8.6D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.412567 1 C s 43 -30.018345 2 C s
44 25.669164 2 C px 130 -24.804323 5 C s
102 13.766885 4 C px 15 13.420486 1 C px
246 12.408267 9 N s 74 11.495126 3 C py
333 -9.215099 12 N s 72 7.890902 3 C s
Vector 93 Occ=0.000000D+00 E= 1.823177D-01
MO Center= -4.4D-01, -2.1D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.674875 1 C s 333 14.015686 12 N s
43 -12.729702 2 C s 44 12.361062 2 C px
130 -11.507093 5 C s 74 -10.036882 3 C py
73 9.047474 3 C px 190 -7.955240 7 C py
46 -7.399163 2 C pz 75 7.410018 3 C pz
Vector 94 Occ=0.000000D+00 E= 1.845038D-01
MO Center= -4.7D-02, -1.4D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.605996 1 C s 333 -9.421618 12 N s
43 -6.689421 2 C s 130 -5.396882 5 C s
74 5.216305 3 C py 44 5.115086 2 C px
248 4.772275 9 N py 304 -4.400701 11 O s
391 4.412021 14 O s 160 3.270962 6 C px
Vector 95 Occ=0.000000D+00 E= 1.899856D-01
MO Center= 5.1D-01, 3.0D-02, 7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.732462 9 N s 131 -7.918398 5 C px
44 -6.220955 2 C px 74 4.681866 3 C py
45 -4.430975 2 C py 304 -4.372555 11 O s
75 4.054449 3 C pz 14 -3.472872 1 C s
190 3.194406 7 C py 362 3.017191 13 O s
Vector 96 Occ=0.000000D+00 E= 1.981459D-01
MO Center= -6.5D-01, 6.4D-01, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -7.380321 9 N s 131 7.235923 5 C px
304 4.117640 11 O s 14 3.350704 1 C s
191 3.234756 7 C pz 16 -3.201314 1 C py
44 2.894227 2 C px 420 -2.859200 16 H s
248 -2.786566 9 N py 162 -2.756379 6 C pz
Vector 97 Occ=0.000000D+00 E= 2.014647D-01
MO Center= -2.1D-01, -1.0D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.145020 1 C s 43 -15.802791 2 C s
44 14.211786 2 C px 130 -13.660422 5 C s
333 8.726439 12 N s 15 8.254055 1 C px
102 7.234611 4 C px 73 6.350956 3 C px
362 -4.856813 13 O s 45 4.674904 2 C py
Vector 98 Occ=0.000000D+00 E= 2.122263D-01
MO Center= 2.2D-01, -9.0D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.278509 1 C s 44 21.644026 2 C px
43 -17.846534 2 C s 130 -17.442962 5 C s
74 15.555361 3 C py 246 -15.227148 9 N s
131 13.003856 5 C px 190 11.800534 7 C py
15 8.957288 1 C px 333 -7.843802 12 N s
Vector 99 Occ=0.000000D+00 E= 2.162713D-01
MO Center= 2.0D-01, -8.5D-01, -4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.332541 1 C s 131 14.552634 5 C px
73 13.897505 3 C px 333 13.555546 12 N s
74 -13.056185 3 C py 246 -11.717655 9 N s
44 11.504937 2 C px 130 -8.944643 5 C s
450 -8.631870 19 H s 43 -7.581020 2 C s
Vector 100 Occ=0.000000D+00 E= 2.267316D-01
MO Center= -6.5D-01, 3.9D-02, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 42.053782 1 C s 43 -21.021709 2 C s
130 -18.158599 5 C s 44 16.068841 2 C px
15 10.485998 1 C px 45 8.068339 2 C py
190 -6.765518 7 C py 131 6.342829 5 C px
161 6.221997 6 C py 101 -5.621094 4 C s
Vector 101 Occ=0.000000D+00 E= 2.294007D-01
MO Center= 4.7D-01, -3.9D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.342913 1 C s 44 14.853964 2 C px
130 -11.034373 5 C s 43 -10.632072 2 C s
246 6.956209 9 N s 102 6.202247 4 C px
160 6.022234 6 C px 161 -5.627003 6 C py
15 5.010948 1 C px 190 4.201892 7 C py
Vector 102 Occ=0.000000D+00 E= 2.340640D-01
MO Center= 5.1D-01, 4.2D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 6.629042 4 C py 73 5.465697 3 C px
102 -5.252272 4 C px 334 -5.074598 12 N px
362 3.962138 13 O s 248 3.849079 9 N py
131 3.456379 5 C px 275 3.392599 10 O s
333 -3.368476 12 N s 440 -3.327006 18 H s
Vector 103 Occ=0.000000D+00 E= 2.410665D-01
MO Center= 2.1D-01, 1.2D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.811488 1 C s 44 6.975095 2 C px
102 6.375766 4 C px 130 -5.008492 5 C s
43 -4.886092 2 C s 189 4.587406 7 C px
15 4.044467 1 C px 246 -4.046506 9 N s
46 3.524365 2 C pz 440 -3.437103 18 H s
Vector 104 Occ=0.000000D+00 E= 2.449748D-01
MO Center= 3.4D-01, -2.7D-01, -5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 40.615439 1 C s 43 -24.103145 2 C s
44 23.445870 2 C px 130 -20.601332 5 C s
15 8.512669 1 C px 101 -8.081875 4 C s
103 -5.621159 4 C py 102 5.586490 4 C px
184 -5.454948 7 C s 161 4.782336 6 C py
Vector 105 Occ=0.000000D+00 E= 2.492888D-01
MO Center= 1.4D-01, 2.1D-01, -6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.859379 1 C s 43 -14.592189 2 C s
130 -11.381119 5 C s 73 10.853473 3 C px
131 8.919343 5 C px 15 7.363361 1 C px
189 6.645994 7 C px 160 -6.214525 6 C px
44 5.835425 2 C px 103 -5.628211 4 C py
Vector 106 Occ=0.000000D+00 E= 2.564156D-01
MO Center= 3.9D-01, -4.9D-02, 4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.670561 1 C s 248 7.253837 9 N py
44 6.267028 2 C px 103 5.406949 4 C py
275 5.150694 10 O s 304 -4.751789 11 O s
130 -4.497193 5 C s 440 -4.456813 18 H s
43 -4.253218 2 C s 46 4.259911 2 C pz
Vector 107 Occ=0.000000D+00 E= 2.586953D-01
MO Center= -6.6D-01, 8.7D-02, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.454636 1 C s 43 -26.202783 2 C s
44 25.649171 2 C px 130 -24.178848 5 C s
15 10.727871 1 C px 102 9.817770 4 C px
333 9.317378 12 N s 101 -7.148627 4 C s
131 7.084130 5 C px 248 -5.907258 9 N py
Vector 108 Occ=0.000000D+00 E= 2.720572D-01
MO Center= 1.6D-01, 5.7D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.802413 1 C s 336 8.291202 12 N pz
391 6.894803 14 O s 161 -6.503897 6 C py
44 6.034482 2 C px 450 -5.763278 19 H s
75 -5.693728 3 C pz 103 -5.435869 4 C py
362 -5.341980 13 O s 130 -4.686878 5 C s
Vector 109 Occ=0.000000D+00 E= 2.739807D-01
MO Center= 7.6D-01, -5.9D-01, 2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 12.908013 9 N py 103 10.973878 4 C py
14 10.646078 1 C s 161 10.550085 6 C py
132 -9.708314 5 C py 304 -7.409523 11 O s
275 7.054066 10 O s 43 -6.675095 2 C s
130 -5.898048 5 C s 44 5.802408 2 C px
Vector 110 Occ=0.000000D+00 E= 2.768055D-01
MO Center= 1.1D+00, -9.7D-02, 4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.784973 4 C py 74 -8.402971 3 C py
45 8.135260 2 C py 161 6.899464 6 C py
190 -6.407348 7 C py 450 4.367820 19 H s
440 -4.327844 18 H s 160 -3.904058 6 C px
248 -3.882304 9 N py 14 -3.856071 1 C s
Vector 111 Occ=0.000000D+00 E= 2.850438D-01
MO Center= -1.1D+00, 6.8D-01, 7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.333438 1 C s 333 -15.602723 12 N s
44 13.874797 2 C px 130 -10.997926 5 C s
43 -8.916327 2 C s 45 8.743271 2 C py
72 7.775198 3 C s 335 5.952687 12 N py
246 5.575687 9 N s 102 5.461055 4 C px
Vector 112 Occ=0.000000D+00 E= 2.874209D-01
MO Center= 4.8D-02, -1.1D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.395308 4 C py 161 5.847895 6 C py
440 -5.128615 18 H s 155 -4.324279 6 C s
102 4.025183 4 C px 336 3.769163 12 N pz
450 3.558360 19 H s 439 -3.455107 18 H s
362 -3.404056 13 O s 132 -3.010334 5 C py
Vector 113 Occ=0.000000D+00 E= 2.921474D-01
MO Center= -2.7D-01, -1.6D-01, -9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.725307 1 C s 190 5.840539 7 C py
45 -3.865640 2 C py 189 3.499859 7 C px
74 2.856110 3 C py 249 -2.832824 9 N pz
126 2.752241 5 C s 130 -2.593970 5 C s
219 -2.405694 8 O py 333 2.397796 12 N s
Vector 114 Occ=0.000000D+00 E= 2.947327D-01
MO Center= 6.6D-01, 3.0D-02, 7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.315701 1 C s 133 -6.118612 5 C pz
249 5.787361 9 N pz 39 -3.622502 2 C s
10 2.957673 1 C s 44 -2.915961 2 C px
333 -2.747507 12 N s 104 2.493296 4 C pz
429 -2.312528 17 H s 307 -2.141402 11 O pz
Vector 115 Occ=0.000000D+00 E= 3.032796D-01
MO Center= -9.0D-01, 1.0D-02, -5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.134338 2 C px 14 16.025796 1 C s
130 -12.315434 5 C s 43 -10.690127 2 C s
131 7.092293 5 C px 15 4.967274 1 C px
72 4.589648 3 C s 45 4.470152 2 C py
335 4.015960 12 N py 97 3.907245 4 C s
Vector 116 Occ=0.000000D+00 E= 3.120926D-01
MO Center= 1.1D+00, -5.9D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.873214 1 C s 44 12.580863 2 C px
160 11.769429 6 C px 43 -11.172758 2 C s
130 -9.996466 5 C s 217 5.910023 8 O s
247 5.701384 9 N px 131 -4.848626 5 C px
126 4.818960 5 C s 189 -4.463858 7 C px
Vector 117 Occ=0.000000D+00 E= 3.154916D-01
MO Center= -2.8D-01, 2.2D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.072090 1 C s 44 11.429810 2 C px
74 9.712563 3 C py 130 -9.478293 5 C s
43 -9.266769 2 C s 333 -8.599118 12 N s
72 6.316388 3 C s 16 5.177109 1 C py
160 4.957921 6 C px 45 -4.305776 2 C py
Vector 118 Occ=0.000000D+00 E= 3.223566D-01
MO Center= -7.2D-01, 1.2D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -11.736761 3 C py 73 11.189147 3 C px
44 -8.482741 2 C px 102 -6.512321 4 C px
334 -5.304112 12 N px 333 4.636395 12 N s
103 4.527162 4 C py 131 4.195034 5 C px
133 3.823103 5 C pz 17 -3.676433 1 C pz
Vector 119 Occ=0.000000D+00 E= 3.290885D-01
MO Center= -1.9D-01, -5.5D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.941770 1 C s 44 19.526295 2 C px
102 15.717151 4 C px 130 -11.549253 5 C s
43 -11.471414 2 C s 131 -8.627020 5 C px
73 -8.445311 3 C px 190 -8.358800 7 C py
72 7.454386 3 C s 45 7.236231 2 C py
Vector 120 Occ=0.000000D+00 E= 3.397894D-01
MO Center= -2.6D-01, 4.6D-03, -3.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 14.944639 4 C px 73 -12.402106 3 C px
131 -9.219986 5 C px 248 -9.003143 9 N py
74 8.840474 3 C py 275 -7.127607 10 O s
132 6.971706 5 C py 103 -6.722143 4 C py
189 -5.965981 7 C px 44 5.487871 2 C px
Vector 121 Occ=0.000000D+00 E= 3.406271D-01
MO Center= -1.6D+00, -2.8D-01, 9.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.298408 12 N s 74 -8.483881 3 C py
102 -7.885795 4 C px 73 7.842462 3 C px
217 -7.249135 8 O s 362 -5.585727 13 O s
248 5.101135 9 N py 335 4.856094 12 N py
14 -4.343468 1 C s 132 -4.001693 5 C py
Vector 122 Occ=0.000000D+00 E= 3.464744D-01
MO Center= -1.5D+00, 5.5D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.110538 2 C px 14 17.940217 1 C s
74 11.120398 3 C py 130 -9.809412 5 C s
43 -9.512894 2 C s 334 -9.415897 12 N px
45 -7.719978 2 C py 17 7.487542 1 C pz
75 6.860014 3 C pz 217 -6.719887 8 O s
Vector 123 Occ=0.000000D+00 E= 3.522629D-01
MO Center= -3.7D-01, 1.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.095900 1 C s 248 -8.157628 9 N py
74 7.987739 3 C py 45 -7.572133 2 C py
190 6.855585 7 C py 102 6.228557 4 C px
304 6.167436 11 O s 43 -5.885131 2 C s
132 5.605380 5 C py 160 -5.584923 6 C px
Vector 124 Occ=0.000000D+00 E= 3.527706D-01
MO Center= 1.8D-01, 1.9D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.227494 1 C s 44 18.744310 2 C px
102 13.118835 4 C px 43 -12.216642 2 C s
130 -11.405003 5 C s 73 -7.865635 3 C px
160 7.735808 6 C px 246 -7.338117 9 N s
103 -6.783907 4 C py 333 -6.624795 12 N s
Vector 125 Occ=0.000000D+00 E= 3.673626D-01
MO Center= -9.4D-01, 4.5D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.323728 1 C s 44 14.333278 2 C px
190 -12.272342 7 C py 45 10.521735 2 C py
391 -9.519317 14 O s 102 9.255419 4 C px
43 -8.903334 2 C s 333 7.632272 12 N s
130 -7.498600 5 C s 217 -7.484121 8 O s
Vector 126 Occ=0.000000D+00 E= 3.834813D-01
MO Center= 7.6D-01, 1.7D-01, 5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.022928 1 C s 44 21.182614 2 C px
130 -13.803453 5 C s 333 -13.665286 12 N s
246 -12.805787 9 N s 43 -11.808892 2 C s
131 11.731058 5 C px 247 -9.058066 9 N px
362 8.704258 13 O s 72 8.355635 3 C s
Vector 127 Occ=0.000000D+00 E= 3.907928D-01
MO Center= 1.2D+00, 9.7D-02, 4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 26.174917 9 N s 14 -21.210962 1 C s
131 -14.926474 5 C px 44 -13.448154 2 C px
333 -13.451300 12 N s 275 -11.869646 10 O s
130 10.279617 5 C s 304 -9.972355 11 O s
247 7.736917 9 N px 43 7.293551 2 C s
Vector 128 Occ=0.000000D+00 E= 3.995953D-01
MO Center= -4.3D-01, 5.3D-01, 6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 20.923315 12 N s 74 -12.816614 3 C py
362 -11.768010 13 O s 335 7.272469 12 N py
190 -6.785076 7 C py 131 -6.649917 5 C px
14 -6.612686 1 C s 45 6.051313 2 C py
160 5.660504 6 C px 44 -5.279206 2 C px
Vector 129 Occ=0.000000D+00 E= 4.044801D-01
MO Center= -4.4D-01, -3.0D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.157174 2 C px 73 -10.463630 3 C px
333 -8.214679 12 N s 102 7.507056 4 C px
189 -6.158064 7 C px 160 5.785313 6 C px
391 5.429589 14 O s 188 5.091647 7 C s
39 -5.032789 2 C s 72 5.034907 3 C s
Vector 130 Occ=0.000000D+00 E= 4.153323D-01
MO Center= -6.7D-01, -2.2D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 11.095495 14 O s 362 -9.381449 13 O s
334 8.532428 12 N px 14 8.132423 1 C s
102 7.350762 4 C px 248 -7.382832 9 N py
336 7.347845 12 N pz 44 7.231978 2 C px
304 6.537838 11 O s 190 -6.313122 7 C py
Vector 131 Occ=0.000000D+00 E= 4.201158D-01
MO Center= -7.2D-02, 5.0D-02, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 24.677286 12 N s 14 17.610443 1 C s
74 -16.069617 3 C py 44 13.805965 2 C px
391 -10.947923 14 O s 73 9.872311 3 C px
130 -9.880019 5 C s 131 9.583181 5 C px
43 -8.077633 2 C s 247 -6.683261 9 N px
Vector 132 Occ=0.000000D+00 E= 4.350144D-01
MO Center= 8.1D-01, -2.0D-01, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.994063 1 C s 131 20.010371 5 C px
246 -19.334135 9 N s 44 18.270706 2 C px
130 -15.627049 5 C s 43 -14.157015 2 C s
275 10.549345 10 O s 97 9.213845 4 C s
247 -8.911029 9 N px 184 -7.246522 7 C s
Vector 133 Occ=0.000000D+00 E= 4.420457D-01
MO Center= -4.3D-01, -3.8D-01, -1.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.857293 1 C s 43 -10.795330 2 C s
44 9.962916 2 C px 130 -9.920615 5 C s
246 -9.177285 9 N s 391 -8.738472 14 O s
131 8.275376 5 C px 334 -7.186289 12 N px
362 6.865539 13 O s 155 6.018235 6 C s
Vector 134 Occ=0.000000D+00 E= 4.464713D-01
MO Center= -2.5D-01, -2.3D-01, 2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.917664 1 C s 304 -9.275983 11 O s
44 9.181684 2 C px 43 -8.972607 2 C s
130 -8.180088 5 C s 246 7.122634 9 N s
74 6.921562 3 C py 190 6.131918 7 C py
391 5.471117 14 O s 333 -4.931281 12 N s
Vector 135 Occ=0.000000D+00 E= 4.557485D-01
MO Center= -5.6D-01, -3.3D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.573925 1 C s 43 -27.600468 2 C s
44 26.914569 2 C px 130 -23.262941 5 C s
246 19.615843 9 N s 304 -10.959721 11 O s
15 10.100803 1 C px 102 8.457641 4 C px
10 8.144977 1 C s 74 6.884044 3 C py
Vector 136 Occ=0.000000D+00 E= 4.589457D-01
MO Center= -7.3D-01, -1.4D-01, 3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.708451 1 C s 43 -19.550740 2 C s
130 -16.127444 5 C s 44 15.675764 2 C px
73 9.872420 3 C px 15 8.908263 1 C px
362 -7.875238 13 O s 391 6.398036 14 O s
246 6.263546 9 N s 336 5.790270 12 N pz
Vector 137 Occ=0.000000D+00 E= 4.621476D-01
MO Center= 3.4D-01, -5.4D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.743796 1 C s 44 16.455894 2 C px
43 -16.137857 2 C s 333 -14.723435 12 N s
74 14.178893 3 C py 130 -14.004673 5 C s
102 11.311945 4 C px 362 10.585556 13 O s
103 -7.091429 4 C py 248 -7.008942 9 N py
Vector 138 Occ=0.000000D+00 E= 4.708226D-01
MO Center= 4.9D-01, -1.3D+00, -2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.521279 1 C s 43 -15.028595 2 C s
44 14.710821 2 C px 130 -12.812264 5 C s
102 9.492951 4 C px 74 8.614051 3 C py
333 -6.778692 12 N s 248 -6.683481 9 N py
275 -5.881766 10 O s 15 5.761692 1 C px
Vector 139 Occ=0.000000D+00 E= 4.757760D-01
MO Center= -1.4D+00, 4.8D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.214245 1 C s 391 14.165172 14 O s
44 12.228960 2 C px 362 -10.986350 13 O s
275 10.559820 10 O s 43 -9.963097 2 C s
130 -9.763590 5 C s 248 8.637507 9 N py
304 -8.413547 11 O s 336 7.608242 12 N pz
Vector 140 Occ=0.000000D+00 E= 4.923745D-01
MO Center= 4.0D-01, 1.1D-01, 2.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.256927 10 O s 248 15.765946 9 N py
304 -11.864148 11 O s 14 11.690202 1 C s
131 9.787813 5 C px 73 9.676015 3 C px
102 -9.134669 4 C px 391 -8.939997 14 O s
246 -7.948997 9 N s 68 -6.889280 3 C s
Vector 141 Occ=0.000000D+00 E= 4.934930D-01
MO Center= 2.8D-02, -4.8D-01, -5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.317647 1 C s 44 19.171307 2 C px
130 -15.881484 5 C s 43 -14.506413 2 C s
131 11.580219 5 C px 246 -10.357691 9 N s
15 7.608387 1 C px 184 -6.475052 7 C s
73 6.299958 3 C px 217 5.673070 8 O s
Vector 142 Occ=0.000000D+00 E= 5.008800D-01
MO Center= 8.9D-01, -5.4D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.757774 1 C s 248 -17.642661 9 N py
275 -16.475342 10 O s 304 16.103812 11 O s
44 10.038786 2 C px 102 8.823971 4 C px
130 -8.662039 5 C s 43 -8.117877 2 C s
161 -7.059412 6 C py 190 6.902115 7 C py
center of mass
--------------
x = 0.07286779 y = 0.06095752 z = 0.01080580
moments of inertia (a.u.)
------------------
2013.775723251973 444.812197538705 -118.567618219036
444.812197538705 3202.751130085338 -138.184389774699
-118.567618219036 -138.184389774699 5054.375840537783
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 -0.857311 -0.275264 -0.275264 -0.306784
1 0 1 0 -1.818353 -0.969613 -0.969613 0.120873
1 0 0 1 -0.116005 -0.381204 -0.381204 0.646403
2 2 0 0 -70.931423 -848.675318 -848.675318 1626.419212
2 1 1 0 3.886344 106.354772 106.354772 -208.823201
2 1 0 1 -1.295302 -31.393902 -31.393902 61.492502
2 0 2 0 -58.433865 -534.945885 -534.945885 1011.457904
2 0 1 1 -0.802846 -36.435583 -36.435583 72.068320
2 0 0 2 -59.664549 -51.600030 -51.600030 43.535510
Line search:
step= 1.00 grad=-3.1D-05 hess= 6.4D-06 energy= -755.247225 mode=downhill
new step= 2.38 predicted energy= -755.247237
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.92433640 -0.64776538 -0.08517254
2 C 6.0000 -1.43155098 -0.49958390 -0.06966512
3 C 6.0000 -0.74701298 0.72269571 0.02618715
4 C 6.0000 0.64026072 0.83976083 0.09220142
5 C 6.0000 1.37961485 -0.33159333 0.02256933
6 C 6.0000 0.77428521 -1.58152980 -0.08233709
7 C 6.0000 -0.61841886 -1.65772871 -0.11753673
8 O 8.0000 -1.27185258 -2.85614183 -0.19993746
9 N 7.0000 2.85740194 -0.25865687 0.07215609
10 O 8.0000 3.47847106 -1.31877643 -0.06623964
11 O 8.0000 3.36769714 0.85025152 0.24988089
12 N 7.0000 -1.50600619 1.99552845 0.06907997
13 O 8.0000 -1.09026039 2.87172311 0.83088062
14 O 8.0000 -2.48852871 2.09563734 -0.67352416
15 H 1.0000 -3.42460295 0.16091844 0.45590599
16 H 1.0000 -3.21068595 -1.61191383 0.34748667
17 H 1.0000 -3.30387954 -0.61959615 -1.11671862
18 H 1.0000 1.12459345 1.80665504 0.19945802
19 H 1.0000 1.40281580 -2.47069346 -0.13293660
20 H 1.0000 -0.61889871 -3.57697471 -0.20611250
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 884.4340102239
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3205469192 0.1012488706 0.7213010439
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
N 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
O 0.60 49 19.0 434
N 0.65 49 17.0 434
H 0.35 45 17.0 434
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 : 3.57395E-07
Largest S eigenvalue : 6.05411E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.57D-07 1.00D-06 1.09D-06 2.81D-06 3.58D-06 6.05D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C:osmiles machinejob:constance
Time after variat. SCF: 1031.3
Time prior to 1st pass: 1031.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248400
Stack Space remaining (MW): 62.26 62256204
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -755.2468720269 -1.64D+03 1.71D-04 2.77D-03 1042.1
d= 0,ls=0.0,diis 2 -755.2472321338 -3.60D-04 2.83D-05 5.12D-05 1052.9
d= 0,ls=0.0,diis 3 -755.2472313007 8.33D-07 1.76D-05 5.58D-05 1063.7
d= 0,ls=0.0,diis 4 -755.2472277698 3.53D-06 1.03D-05 9.00D-05 1074.6
d= 0,ls=0.0,diis 5 -755.2472365309 -8.76D-06 2.03D-06 2.37D-06 1085.3
d= 0,ls=0.0,diis 6 -755.2472367829 -2.52D-07 6.11D-07 8.90D-08 1096.2
Total DFT energy = -755.247236782881
One electron energy = -2785.991904944578
Coulomb energy = 1242.305437299894
Exchange-Corr. energy = -95.994779362135
Nuclear repulsion energy = 884.434010223938
Numeric. integr. density = 101.999951298194
Total iterative time = 64.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.910394D+00
MO Center= -2.9D+00, -6.5D-01, -8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565827 1 C s 2 0.450755 1 C s
Vector 15 Occ=2.000000D+00 E=-1.152314D+00
MO Center= -1.6D+00, 2.2D+00, 7.6D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.395445 12 N s 354 0.264690 13 O s
383 0.262839 14 O s 329 0.150728 12 N s
Vector 16 Occ=2.000000D+00 E=-1.149846D+00
MO Center= 3.1D+00, -2.4D-01, 8.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.396408 9 N s 296 0.264116 11 O s
267 0.261502 10 O s
Vector 17 Occ=2.000000D+00 E=-1.022207D+00
MO Center= -1.0D+00, -2.7D+00, -1.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.502940 8 O s 213 0.339479 8 O s
205 -0.169781 8 O s
Vector 18 Occ=2.000000D+00 E=-9.905324D-01
MO Center= -1.7D+00, 2.3D+00, 7.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -0.358418 14 O s 354 0.356117 13 O s
387 -0.233806 14 O s 358 0.230566 13 O s
Vector 19 Occ=2.000000D+00 E=-9.881277D-01
MO Center= 3.2D+00, -2.5D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.355158 10 O s 296 -0.353396 11 O s
271 0.250534 10 O s 300 -0.248519 11 O s
240 -0.210228 9 N py
Vector 20 Occ=2.000000D+00 E=-8.489210D-01
MO Center= 3.2D-02, -1.4D-01, -2.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.244356 3 C s 122 0.231969 5 C s
93 0.203211 4 C s 35 0.185721 2 C s
151 0.165931 6 C s
Vector 21 Occ=2.000000D+00 E=-7.831109D-01
MO Center= 2.4D-01, -5.5D-02, 5.5D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.272770 5 C s 64 -0.212590 3 C s
35 -0.198883 2 C s 151 0.156281 6 C s
Vector 22 Occ=2.000000D+00 E=-7.482500D-01
MO Center= -6.7D-01, -2.5D-01, -2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.250933 7 C s 93 -0.187148 4 C s
35 0.185804 2 C s 64 -0.175399 3 C s
Vector 23 Occ=2.000000D+00 E=-7.014861D-01
MO Center= -2.0D-01, -6.9D-01, -3.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.262383 1 C s 151 -0.206426 6 C s
14 0.181328 1 C s 238 0.169838 9 N s
Vector 24 Occ=2.000000D+00 E=-6.697995D-01
MO Center= 6.3D-02, 5.9D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.293930 4 C s 325 -0.215541 12 N s
151 -0.174189 6 C s 383 0.154010 14 O s
Vector 25 Occ=2.000000D+00 E=-6.309002D-01
MO Center= -8.1D-01, -1.0D+00, -7.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.285483 1 C s 151 0.185055 6 C s
238 -0.169435 9 N s 180 -0.167624 7 C s
Vector 26 Occ=2.000000D+00 E=-6.012818D-01
MO Center= -9.5D-01, -8.2D-01, -4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.204107 8 O py 35 -0.167606 2 C s
180 0.164812 7 C s
Vector 27 Occ=2.000000D+00 E=-5.516651D-01
MO Center= 3.9D-01, 2.9D-01, -1.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -0.210506 9 N s 122 0.197287 5 C s
325 0.188722 12 N s 387 -0.175016 14 O s
383 -0.167396 14 O s 267 0.160817 10 O s
271 0.158374 10 O s 296 0.158760 11 O s
300 0.155498 11 O s
Vector 28 Occ=2.000000D+00 E=-5.331119D-01
MO Center= 2.5D-01, 4.6D-01, 4.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.237719 1 C s 325 -0.179286 12 N s
358 0.173191 13 O s 354 0.170856 13 O s
300 0.169680 11 O s 44 0.168562 2 C px
296 0.167595 11 O s 383 0.165400 14 O s
387 0.165852 14 O s 238 -0.151211 9 N s
Vector 29 Occ=2.000000D+00 E=-5.162831D-01
MO Center= 4.9D-01, -2.7D-01, -8.9D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.286012 1 C s 44 0.207122 2 C px
271 0.151365 10 O s
Vector 30 Occ=2.000000D+00 E=-5.091181D-01
MO Center= -1.9D-01, 5.9D-01, 3.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.164761 12 N pz
Vector 31 Occ=2.000000D+00 E=-5.014004D-01
MO Center= 2.8D+00, -2.4D-01, 8.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.334699 9 N pz 237 0.217351 9 N pz
245 0.209803 9 N pz 299 0.170203 11 O pz
270 0.165843 10 O pz
Vector 32 Occ=2.000000D+00 E=-4.897166D-01
MO Center= -1.4D-01, 8.7D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -0.164098 13 O s 14 0.160895 1 C s
354 -0.154745 13 O s
Vector 33 Occ=2.000000D+00 E=-4.832831D-01
MO Center= -1.5D+00, 1.2D+00, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.234727 14 O s 383 0.202138 14 O s
14 0.187560 1 C s 328 0.182096 12 N pz
384 -0.181890 14 O px 358 -0.162776 13 O s
356 -0.153213 13 O py
Vector 34 Occ=2.000000D+00 E=-4.734622D-01
MO Center= 2.1D+00, 2.0D-01, 9.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.217083 9 N py 300 -0.211614 11 O s
271 0.210355 10 O s 267 0.169276 10 O s
296 -0.167078 11 O s 298 -0.156501 11 O py
Vector 35 Occ=2.000000D+00 E=-4.650690D-01
MO Center= 1.0D-01, -3.7D-01, 6.9D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.137711 2 C s
Vector 36 Occ=2.000000D+00 E=-4.543151D-01
MO Center= -5.5D-01, 3.6D-01, 3.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.140223 4 C px 326 0.136218 12 N px
Vector 37 Occ=2.000000D+00 E=-4.250963D-01
MO Center= -1.3D+00, -1.1D+00, -1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.185434 7 C pz 212 0.182265 8 O pz
216 0.157187 8 O pz 38 0.154259 2 C pz
Vector 38 Occ=2.000000D+00 E=-3.978501D-01
MO Center= -5.0D-01, -2.6D-01, 3.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183840 4 C py
Vector 39 Occ=2.000000D+00 E=-3.942220D-01
MO Center= -8.7D-01, -1.3D+00, -7.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.209593 8 O px 214 0.175669 8 O px
Vector 40 Occ=2.000000D+00 E=-3.813383D-01
MO Center= -2.1D+00, -1.2D+00, -2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.230903 1 C pz 428 -0.197853 17 H s
212 -0.194025 8 O pz 216 -0.165666 8 O pz
5 0.162999 1 C pz
Vector 41 Occ=2.000000D+00 E=-3.669963D-01
MO Center= -1.6D+00, -9.5D-01, -1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.172361 7 C px 408 -0.161149 15 H s
36 -0.150205 2 C px
Vector 42 Occ=2.000000D+00 E=-3.579949D-01
MO Center= -1.5D+00, -1.1D+00, -1.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.214999 8 O px 8 -0.181409 1 C py
214 0.168629 8 O px 418 0.153312 16 H s
Vector 43 Occ=2.000000D+00 E=-3.511805D-01
MO Center= -9.0D-02, -5.3D-01, -3.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.221417 8 O pz 216 0.195498 8 O pz
96 -0.191001 4 C pz 125 -0.173362 5 C pz
67 -0.163472 3 C pz 208 0.151084 8 O pz
Vector 44 Occ=2.000000D+00 E=-2.993105D-01
MO Center= -1.7D+00, 2.3D+00, 8.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.242359 1 C s 386 -0.232343 14 O pz
357 0.224973 13 O pz 74 0.220851 3 C py
390 -0.208614 14 O pz 44 0.206813 2 C px
333 -0.198559 12 N s 355 -0.196806 13 O px
361 0.197156 13 O pz 384 0.183456 14 O px
Vector 45 Occ=2.000000D+00 E=-2.989996D-01
MO Center= 3.1D+00, -1.3D-01, 8.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -0.315770 11 O pz 270 0.292861 10 O pz
303 -0.275870 11 O pz 274 0.256617 10 O pz
295 -0.215870 11 O pz 266 0.200369 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.883081D-01
MO Center= -7.7D-02, 3.6D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.188690 13 O px 67 0.174147 3 C pz
154 -0.168176 6 C pz 125 -0.167117 5 C pz
359 0.167149 13 O px
Vector 47 Occ=2.000000D+00 E=-2.872518D-01
MO Center= 9.4D-01, 6.3D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.225865 1 C s 268 -0.217107 10 O px
385 -0.206178 14 O py 297 -0.201748 11 O px
272 -0.193257 10 O px 44 0.186071 2 C px
389 -0.186706 14 O py 301 -0.179156 11 O px
264 -0.152756 10 O px
Vector 48 Occ=2.000000D+00 E=-2.790666D-01
MO Center= 4.4D-01, 1.1D+00, 9.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.283383 1 C s 297 -0.196546 11 O px
385 0.186427 14 O py 356 0.184009 13 O py
44 0.182038 2 C px 268 -0.178635 10 O px
301 -0.175939 11 O px 389 0.170617 14 O py
333 0.162692 12 N s 272 -0.159705 10 O px
Vector 49 Occ=2.000000D+00 E=-2.646039D-01
MO Center= 3.1D+00, -1.0D-01, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.261325 11 O px 301 0.247505 11 O px
268 -0.224681 10 O px 272 -0.216853 10 O px
269 -0.208323 10 O py 298 -0.188660 11 O py
293 0.178632 11 O px 248 0.172516 9 N py
273 -0.172761 10 O py 14 -0.156905 1 C s
Vector 50 Occ=2.000000D+00 E=-2.590866D-01
MO Center= -1.2D+00, 1.4D+00, -2.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.251015 14 O py 389 0.236983 14 O py
355 0.177583 13 O px 381 0.172900 14 O py
359 0.156527 13 O px
Vector 51 Occ=2.000000D+00 E=-2.474521D-01
MO Center= -3.3D-01, -8.3D-01, -3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.228725 8 O pz 216 0.215239 8 O pz
96 0.199401 4 C pz 183 -0.180852 7 C pz
100 0.165469 4 C pz 187 -0.157326 7 C pz
154 -0.155827 6 C pz 208 0.156432 8 O pz
Vector 52 Occ=0.000000D+00 E=-1.465397D-01
MO Center= 1.3D+00, -5.1D-02, 3.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.255746 9 N pz 241 0.242524 9 N pz
303 -0.209066 11 O pz 274 -0.199048 10 O pz
299 -0.200024 11 O pz 270 -0.186801 10 O pz
42 0.177603 2 C pz 158 -0.175835 6 C pz
38 0.171605 2 C pz 237 0.159290 9 N pz
Vector 53 Occ=0.000000D+00 E=-1.386110D-01
MO Center= -3.8D-01, 1.5D+00, 6.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.239983 1 C s 332 -0.226164 12 N pz
328 -0.208347 12 N pz 330 0.184158 12 N px
390 0.175402 14 O pz 245 -0.168904 9 N pz
326 0.166855 12 N px 100 0.165457 4 C pz
361 0.165869 13 O pz 386 0.160941 14 O pz
Vector 54 Occ=0.000000D+00 E=-7.170119D-02
MO Center= -3.5D-01, -8.3D-02, -1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.666782 1 C s 75 0.348075 3 C pz
43 -0.340089 2 C s 187 -0.331306 7 C pz
71 0.317228 3 C pz 162 0.305982 6 C pz
44 0.300111 2 C px 130 -0.290788 5 C s
158 0.260341 6 C pz 67 0.248763 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.920560D-02
MO Center= 5.1D-01, -3.8D-01, -3.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.375284 2 C pz 129 0.342604 5 C pz
42 0.299799 2 C pz 133 0.287013 5 C pz
245 -0.265351 9 N pz 125 0.252576 5 C pz
75 -0.248664 3 C pz 187 -0.245575 7 C pz
241 -0.232542 9 N pz 38 0.217740 2 C pz
Vector 56 Occ=0.000000D+00 E=-4.796311D-02
MO Center= -3.4D-01, -3.6D+00, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.000982 1 C s 450 -0.926582 19 H s
460 -0.853955 20 H s 459 -0.672872 20 H s
160 0.658999 6 C px 131 -0.450735 5 C px
217 0.429571 8 O s 333 0.409044 12 N s
44 0.396975 2 C px 102 0.357954 4 C px
Vector 57 Occ=0.000000D+00 E=-1.744520D-02
MO Center= -2.1D+00, -1.1D+00, -7.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.389470 1 C s 43 -2.263784 2 C s
130 -2.095892 5 C s 246 1.470247 9 N s
430 -1.258364 17 H s 333 1.094440 12 N s
44 1.024993 2 C px 450 0.961225 19 H s
410 -0.870923 15 H s 10 0.765968 1 C s
Vector 58 Occ=0.000000D+00 E=-9.383507D-03
MO Center= 9.9D-01, 6.8D-02, -9.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.327639 18 H s 450 1.941850 19 H s
131 1.926294 5 C px 103 -1.622752 4 C py
246 -1.605739 9 N s 160 -1.439134 6 C px
102 -1.331091 4 C px 74 0.885285 3 C py
460 -0.792036 20 H s 161 0.694331 6 C py
Vector 59 Occ=0.000000D+00 E= 9.539380D-03
MO Center= -9.4D-01, 6.7D-02, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.614030 1 C s 246 -3.577416 9 N s
333 -2.767275 12 N s 131 2.531617 5 C px
161 1.927163 6 C py 410 -1.846526 15 H s
72 1.470782 3 C s 450 1.272732 19 H s
190 -1.185483 7 C py 188 1.122326 7 C s
Vector 60 Occ=0.000000D+00 E= 1.638886D-02
MO Center= -2.3D+00, -1.1D+00, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.604336 1 C s 430 -3.215294 17 H s
420 2.388722 16 H s 43 -1.532813 2 C s
131 1.305483 5 C px 17 -1.183959 1 C pz
15 1.161529 1 C px 130 -1.165099 5 C s
246 -1.165596 9 N s 73 1.058936 3 C px
Vector 61 Occ=0.000000D+00 E= 1.789797D-02
MO Center= 5.2D-01, -8.2D-01, -3.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.219978 1 C s 450 -4.048939 19 H s
103 -3.042549 4 C py 440 2.964425 18 H s
74 2.632014 3 C py 161 -2.257767 6 C py
160 1.693788 6 C px 43 -1.588233 2 C s
44 1.526972 2 C px 45 -1.483608 2 C py
Vector 62 Occ=0.000000D+00 E= 2.644361D-02
MO Center= -2.2D+00, -5.5D-01, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 3.293201 16 H s 410 -2.565771 15 H s
440 1.581656 18 H s 16 1.527809 1 C py
131 1.360504 5 C px 333 1.366016 12 N s
450 -1.145937 19 H s 73 1.061298 3 C px
74 -0.959280 3 C py 102 -0.895923 4 C px
Vector 63 Occ=0.000000D+00 E= 3.283346D-02
MO Center= -3.1D-01, -8.6D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.191356 1 C s 43 -2.711153 2 C s
44 2.691120 2 C px 130 -2.430352 5 C s
430 1.845028 17 H s 410 -1.431367 15 H s
162 1.411305 6 C pz 102 1.300658 4 C px
133 -1.189022 5 C pz 15 1.178704 1 C px
Vector 64 Occ=0.000000D+00 E= 4.242122D-02
MO Center= -1.2D+00, -3.6D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.038821 1 C s 43 -4.019972 2 C s
130 -3.408841 5 C s 74 3.214518 3 C py
44 3.000118 2 C px 131 -2.652263 5 C px
15 2.426945 1 C px 333 -2.376054 12 N s
102 2.289143 4 C px 410 -2.160664 15 H s
Vector 65 Occ=0.000000D+00 E= 5.346607D-02
MO Center= -7.4D-01, -2.6D-01, -7.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.914728 1 C s 44 5.148103 2 C px
43 -5.060776 2 C s 130 -4.161252 5 C s
15 3.527493 1 C px 333 2.593176 12 N s
73 2.545375 3 C px 131 2.292432 5 C px
190 -2.224034 7 C py 74 -2.209979 3 C py
Vector 66 Occ=0.000000D+00 E= 5.844573D-02
MO Center= -4.8D-01, -1.9D+00, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.945335 3 C py 190 4.175197 7 C py
14 3.996193 1 C s 460 3.110366 20 H s
44 2.758733 2 C px 43 -2.676229 2 C s
246 -2.442716 9 N s 333 -2.262263 12 N s
130 -2.236916 5 C s 217 2.110942 8 O s
Vector 67 Occ=0.000000D+00 E= 6.161823D-02
MO Center= 2.2D-01, -4.2D-01, 9.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.766982 19 H s 131 -2.498253 5 C px
73 -2.148578 3 C px 74 1.926049 3 C py
246 1.622826 9 N s 333 -1.606694 12 N s
440 1.596759 18 H s 43 -1.511092 2 C s
161 1.283376 6 C py 130 -1.246783 5 C s
Vector 68 Occ=0.000000D+00 E= 6.978298D-02
MO Center= -5.6D-02, -4.9D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.149962 1 C s 43 -5.460574 2 C s
130 -4.654297 5 C s 15 2.744571 1 C px
44 2.686467 2 C px 246 2.393562 9 N s
101 -2.023264 4 C s 74 1.572287 3 C py
333 -1.556553 12 N s 450 1.495917 19 H s
Vector 69 Occ=0.000000D+00 E= 7.255356D-02
MO Center= 1.7D-01, -3.2D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.569435 1 C s 43 -10.466905 2 C s
44 10.468842 2 C px 130 -9.296666 5 C s
15 5.226477 1 C px 74 4.671475 3 C py
102 3.994457 4 C px 72 3.723509 3 C s
333 -3.367529 12 N s 246 3.085939 9 N s
Vector 70 Occ=0.000000D+00 E= 7.748472D-02
MO Center= 6.8D-02, -6.8D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.037999 1 C s 43 -7.095530 2 C s
130 -5.881692 5 C s 450 4.719453 19 H s
161 3.915158 6 C py 44 3.611638 2 C px
333 3.153279 12 N s 101 -3.020619 4 C s
190 -2.961949 7 C py 15 2.831047 1 C px
Vector 71 Occ=0.000000D+00 E= 7.780775D-02
MO Center= -8.3D-01, -1.6D+00, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.019575 1 C s 44 7.036688 2 C px
43 -6.916819 2 C s 130 -5.694379 5 C s
190 -5.106824 7 C py 333 3.084467 12 N s
460 -3.067317 20 H s 45 2.986877 2 C py
15 2.957597 1 C px 246 2.833235 9 N s
Vector 72 Occ=0.000000D+00 E= 8.661254D-02
MO Center= -7.5D-01, -2.9D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.818700 1 C py 333 2.522994 12 N s
103 -2.380125 4 C py 410 -2.351255 15 H s
162 -2.327156 6 C pz 191 2.012194 7 C pz
131 1.835621 5 C px 391 -1.794737 14 O s
420 1.696965 16 H s 440 1.694615 18 H s
Vector 73 Occ=0.000000D+00 E= 9.411104D-02
MO Center= -4.3D-01, -1.7D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.005793 3 C pz 440 -2.885764 18 H s
420 -2.445951 16 H s 161 2.304197 6 C py
103 2.281484 4 C py 450 2.149480 19 H s
410 -2.112199 15 H s 73 -1.999131 3 C px
15 -1.728071 1 C px 191 1.512006 7 C pz
Vector 74 Occ=0.000000D+00 E= 9.500118D-02
MO Center= -5.0D-02, -3.2D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.595528 4 C py 333 -3.490476 12 N s
246 3.252934 9 N s 440 -3.220647 18 H s
161 3.125744 6 C py 450 3.022107 19 H s
410 -2.332174 15 H s 362 2.256110 13 O s
16 2.069868 1 C py 131 -2.007405 5 C px
Vector 75 Occ=0.000000D+00 E= 1.032867D-01
MO Center= -5.7D-01, -8.6D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.489251 6 C px 44 3.892101 2 C px
450 -3.856243 19 H s 248 2.992532 9 N py
189 -2.861347 7 C px 131 -2.777319 5 C px
246 2.560855 9 N s 304 -2.569137 11 O s
132 -2.476836 5 C py 410 2.264442 15 H s
Vector 76 Occ=0.000000D+00 E= 1.068335D-01
MO Center= -1.5D-01, 4.5D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.827308 1 C s 44 13.077636 2 C px
43 -11.860211 2 C s 130 -10.823490 5 C s
102 7.982664 4 C px 15 5.253767 1 C px
160 4.928812 6 C px 72 3.932067 3 C s
131 -3.319828 5 C px 440 -2.850891 18 H s
Vector 77 Occ=0.000000D+00 E= 1.116451D-01
MO Center= -1.2D+00, 1.4D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.782568 1 C s 43 -5.490855 2 C s
130 -4.910518 5 C s 430 -3.757263 17 H s
362 -3.650697 13 O s 133 -3.379424 5 C pz
44 3.030333 2 C px 104 2.976227 4 C pz
333 2.915732 12 N s 336 2.556537 12 N pz
Vector 78 Occ=0.000000D+00 E= 1.149433D-01
MO Center= -1.5D+00, -3.8D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.871364 1 C s 103 -3.440239 4 C py
43 -3.389881 2 C s 130 -3.275081 5 C s
391 -2.963708 14 O s 430 -2.949347 17 H s
440 2.879680 18 H s 410 -2.663569 15 H s
420 -2.518663 16 H s 333 2.455020 12 N s
Vector 79 Occ=0.000000D+00 E= 1.206817D-01
MO Center= 5.7D-01, -7.8D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 7.074690 19 H s 74 5.481562 3 C py
160 -5.276059 6 C px 333 -5.252763 12 N s
103 -4.317134 4 C py 362 3.456019 13 O s
73 -3.027995 3 C px 440 2.866514 18 H s
132 2.644538 5 C py 420 2.627252 16 H s
Vector 80 Occ=0.000000D+00 E= 1.299249D-01
MO Center= 1.2D+00, -3.5D-01, 6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.804607 1 C s 246 -15.528662 9 N s
43 -13.462492 2 C s 131 12.786015 5 C px
130 -11.446132 5 C s 44 9.250303 2 C px
73 8.091256 3 C px 15 8.011201 1 C px
275 5.281118 10 O s 304 5.073174 11 O s
Vector 81 Occ=0.000000D+00 E= 1.320155D-01
MO Center= -2.0D+00, -4.7D-01, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.237530 16 H s 16 5.249792 1 C py
440 5.038064 18 H s 410 -4.973941 15 H s
103 -4.362384 4 C py 450 -4.207779 19 H s
45 -4.037356 2 C py 102 -3.892123 4 C px
161 -3.269196 6 C py 74 2.422616 3 C py
Vector 82 Occ=0.000000D+00 E= 1.326851D-01
MO Center= -2.3D-02, 5.0D-01, 7.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -6.719483 18 H s 103 6.683793 4 C py
333 5.702831 12 N s 14 3.795353 1 C s
304 -3.727712 11 O s 362 -3.237017 13 O s
248 3.189725 9 N py 189 3.130012 7 C px
45 2.862618 2 C py 74 -2.762814 3 C py
Vector 83 Occ=0.000000D+00 E= 1.376299D-01
MO Center= -2.5D+00, -4.8D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.485864 2 C px 430 7.258052 17 H s
14 7.012831 1 C s 17 6.602518 1 C pz
410 -6.325129 15 H s 102 4.757039 4 C px
420 -4.701347 16 H s 73 -4.418432 3 C px
131 -4.238069 5 C px 160 4.021273 6 C px
Vector 84 Occ=0.000000D+00 E= 1.419089D-01
MO Center= -8.1D-01, -6.8D-01, -1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.530682 16 H s 16 4.560538 1 C py
191 -4.324360 7 C pz 14 3.635536 1 C s
162 3.260298 6 C pz 46 2.871262 2 C pz
73 2.383042 3 C px 131 2.290564 5 C px
410 -2.292671 15 H s 43 -2.187553 2 C s
Vector 85 Occ=0.000000D+00 E= 1.441387D-01
MO Center= 1.5D-01, -1.6D-01, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.329258 1 C s 44 9.086123 2 C px
43 -7.442790 2 C s 130 -7.367155 5 C s
161 -6.798635 6 C py 74 6.737995 3 C py
190 6.427608 7 C py 103 -6.319128 4 C py
102 6.071253 4 C px 246 6.072806 9 N s
Vector 86 Occ=0.000000D+00 E= 1.516866D-01
MO Center= -2.9D-01, 7.1D-01, -3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.955502 14 O s 44 5.420469 2 C px
334 3.955522 12 N px 336 3.846866 12 N pz
133 3.782376 5 C pz 362 -3.531284 13 O s
14 3.471483 1 C s 102 3.342764 4 C px
131 -3.345459 5 C px 43 -3.245502 2 C s
Vector 87 Occ=0.000000D+00 E= 1.559124D-01
MO Center= -2.7D-01, -3.5D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.655766 1 C s 44 11.683401 2 C px
43 -10.686269 2 C s 130 -9.413382 5 C s
74 8.152276 3 C py 333 -7.866921 12 N s
246 -6.176716 9 N s 72 5.702364 3 C s
15 5.539783 1 C px 131 5.447689 5 C px
Vector 88 Occ=0.000000D+00 E= 1.582918D-01
MO Center= -6.2D-01, 1.4D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.532148 7 C px 410 4.590998 15 H s
14 4.416220 1 C s 333 -3.623207 12 N s
15 3.466221 1 C px 16 -3.138217 1 C py
43 -3.091336 2 C s 190 3.097884 7 C py
450 -2.974240 19 H s 362 2.831611 13 O s
Vector 89 Occ=0.000000D+00 E= 1.643967D-01
MO Center= -2.2D-01, -9.7D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -7.712706 7 C py 46 7.103890 2 C pz
161 6.380087 6 C py 75 -6.297937 3 C pz
45 6.092577 2 C py 14 5.268044 1 C s
248 4.765474 9 N py 132 -4.336722 5 C py
275 4.348369 10 O s 333 -4.107907 12 N s
Vector 90 Occ=0.000000D+00 E= 1.682420D-01
MO Center= -5.8D-01, 6.0D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 16.065748 12 N s 246 10.573230 9 N s
74 -8.406445 3 C py 73 7.783505 3 C px
72 -5.825444 3 C s 75 -5.591304 3 C pz
46 5.555521 2 C pz 188 -5.093432 7 C s
362 -4.659924 13 O s 304 -4.216529 11 O s
Vector 91 Occ=0.000000D+00 E= 1.728704D-01
MO Center= 1.6D-01, 4.3D-02, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 10.031566 2 C pz 75 -8.346931 3 C pz
14 8.196065 1 C s 246 -7.699152 9 N s
131 5.364583 5 C px 191 -4.607940 7 C pz
104 4.302217 4 C pz 133 -4.245528 5 C pz
44 4.148735 2 C px 103 -3.790413 4 C py
Vector 92 Occ=0.000000D+00 E= 1.742744D-01
MO Center= -4.1D-01, -9.0D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.574228 1 C s 43 -29.711182 2 C s
44 25.135863 2 C px 130 -24.360276 5 C s
246 13.851640 9 N s 102 13.724990 4 C px
15 13.202159 1 C px 74 11.320861 3 C py
333 -9.027590 12 N s 275 -7.736944 10 O s
Vector 93 Occ=0.000000D+00 E= 1.822928D-01
MO Center= -4.4D-01, -2.3D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.909739 1 C s 333 13.715557 12 N s
43 -12.831459 2 C s 44 12.477481 2 C px
130 -11.547669 5 C s 74 -9.829046 3 C py
73 9.048173 3 C px 190 -7.902830 7 C py
46 -7.406728 2 C pz 75 7.380113 3 C pz
Vector 94 Occ=0.000000D+00 E= 1.845815D-01
MO Center= -8.3D-02, -1.2D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.032003 1 C s 333 -9.555246 12 N s
43 -6.898178 2 C s 130 -5.581204 5 C s
44 5.409323 2 C px 74 5.360233 3 C py
391 4.563794 14 O s 248 4.537687 9 N py
304 -4.203502 11 O s 15 3.205163 1 C px
Vector 95 Occ=0.000000D+00 E= 1.901616D-01
MO Center= 5.1D-01, 2.0D-02, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.652304 9 N s 131 -8.038666 5 C px
44 -6.285176 2 C px 74 4.930903 3 C py
45 -4.499852 2 C py 304 -4.443675 11 O s
75 3.965024 3 C pz 14 -3.673118 1 C s
190 3.266266 7 C py 362 2.950914 13 O s
Vector 96 Occ=0.000000D+00 E= 1.983474D-01
MO Center= -6.7D-01, 6.4D-01, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -7.294470 9 N s 131 7.106227 5 C px
304 4.062221 11 O s 191 3.238607 7 C pz
16 -3.217879 1 C py 14 3.147636 1 C s
420 -2.894525 16 H s 44 2.769405 2 C px
162 -2.737054 6 C pz 248 -2.748225 9 N py
Vector 97 Occ=0.000000D+00 E= 2.017328D-01
MO Center= -1.8D-01, -8.2D-02, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.799089 1 C s 43 -15.558765 2 C s
44 14.122346 2 C px 130 -13.466648 5 C s
333 8.977041 12 N s 15 8.194469 1 C px
102 7.113364 4 C px 73 6.480465 3 C px
362 -4.855604 13 O s 45 4.766468 2 C py
Vector 98 Occ=0.000000D+00 E= 2.123043D-01
MO Center= 2.2D-01, -9.1D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.415792 1 C s 44 21.756969 2 C px
43 -17.900602 2 C s 130 -17.460763 5 C s
74 15.503286 3 C py 246 -15.303065 9 N s
131 13.135711 5 C px 190 11.865633 7 C py
15 9.019156 1 C px 333 -7.788016 12 N s
Vector 99 Occ=0.000000D+00 E= 2.163291D-01
MO Center= 1.9D-01, -8.5D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.177626 1 C s 131 14.282720 5 C px
73 13.733589 3 C px 333 13.427932 12 N s
74 -13.033340 3 C py 246 -11.552176 9 N s
44 10.927225 2 C px 450 -8.622657 19 H s
130 -8.394724 5 C s 43 -7.043376 2 C s
Vector 100 Occ=0.000000D+00 E= 2.269172D-01
MO Center= -6.6D-01, 8.0D-02, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 43.086660 1 C s 43 -21.563787 2 C s
130 -18.656563 5 C s 44 16.865565 2 C px
15 10.736528 1 C px 45 8.075083 2 C py
190 -6.628937 7 C py 131 6.403841 5 C px
161 5.948479 6 C py 101 -5.793441 4 C s
Vector 101 Occ=0.000000D+00 E= 2.292449D-01
MO Center= 5.0D-01, -3.9D-01, -1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.516321 1 C s 44 14.106139 2 C px
130 -10.207717 5 C s 43 -9.713380 2 C s
246 6.938927 9 N s 160 6.182550 6 C px
161 -5.964277 6 C py 102 5.872064 4 C px
15 4.526649 1 C px 190 4.474291 7 C py
Vector 102 Occ=0.000000D+00 E= 2.342976D-01
MO Center= 4.8D-01, 4.1D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 6.577067 4 C py 73 5.480645 3 C px
102 -5.146797 4 C px 334 -4.980425 12 N px
362 3.915546 13 O s 248 3.886712 9 N py
275 3.398609 10 O s 333 -3.392407 12 N s
304 -3.322789 11 O s 131 3.297256 5 C px
Vector 103 Occ=0.000000D+00 E= 2.408160D-01
MO Center= 2.5D-01, 1.5D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.775585 1 C s 44 7.717561 2 C px
102 6.707650 4 C px 130 -5.564558 5 C s
43 -5.490543 2 C s 189 4.287892 7 C px
15 4.232456 1 C px 46 3.535827 2 C pz
246 -3.541832 9 N s 440 -3.438871 18 H s
Vector 104 Occ=0.000000D+00 E= 2.450435D-01
MO Center= 3.1D-01, -2.6D-01, -4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 41.121652 1 C s 43 -24.376263 2 C s
44 23.471916 2 C px 130 -20.735046 5 C s
15 8.613935 1 C px 101 -8.232414 4 C s
103 -5.796757 4 C py 184 -5.454616 7 C s
102 5.360921 4 C px 161 4.670644 6 C py
Vector 105 Occ=0.000000D+00 E= 2.491664D-01
MO Center= 1.6D-01, 1.7D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.353010 1 C s 43 -14.200544 2 C s
130 -11.051657 5 C s 73 10.768109 3 C px
131 9.044049 5 C px 15 7.260116 1 C px
189 6.782854 7 C px 160 -6.265988 6 C px
44 5.613760 2 C px 102 -5.541961 4 C px
Vector 106 Occ=0.000000D+00 E= 2.567309D-01
MO Center= 3.7D-01, -5.8D-02, 6.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.162942 1 C s 248 7.293766 9 N py
44 5.915887 2 C px 103 5.708212 4 C py
275 5.151590 10 O s 304 -4.797478 11 O s
440 -4.658705 18 H s 46 4.292053 2 C pz
132 -4.258150 5 C py 130 -3.846390 5 C s
Vector 107 Occ=0.000000D+00 E= 2.585269D-01
MO Center= -6.8D-01, 9.8D-02, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.213680 1 C s 43 -26.069089 2 C s
44 25.510611 2 C px 130 -23.974724 5 C s
15 10.653319 1 C px 102 9.808422 4 C px
333 9.220680 12 N s 101 -7.145492 4 C s
131 6.978215 5 C px 248 -5.824767 9 N py
Vector 108 Occ=0.000000D+00 E= 2.722808D-01
MO Center= 1.7D-01, 5.0D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.517059 1 C s 336 8.234724 12 N pz
161 -7.467587 6 C py 391 6.936681 14 O s
103 -6.489381 4 C py 450 -6.126325 19 H s
44 5.912536 2 C px 75 -5.601421 3 C pz
362 -5.316294 13 O s 334 4.717593 12 N px
Vector 109 Occ=0.000000D+00 E= 2.738761D-01
MO Center= 8.0D-01, -5.8D-01, 1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 12.981261 9 N py 14 11.520011 1 C s
103 10.531020 4 C py 161 10.059514 6 C py
132 -9.519488 5 C py 304 -7.463674 11 O s
275 7.087355 10 O s 43 -6.956444 2 C s
130 -6.146557 5 C s 44 6.065003 2 C px
Vector 110 Occ=0.000000D+00 E= 2.769509D-01
MO Center= 1.1D+00, -7.1D-02, 5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.607484 4 C py 45 8.269132 2 C py
74 -8.267564 3 C py 161 6.714426 6 C py
190 -6.316309 7 C py 440 -4.309626 18 H s
450 4.148476 19 H s 248 -3.895017 9 N py
160 -3.754956 6 C px 304 3.332477 11 O s
Vector 111 Occ=0.000000D+00 E= 2.850833D-01
MO Center= -1.1D+00, 7.2D-01, 7.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.406566 1 C s 333 -15.562895 12 N s
44 14.012127 2 C px 130 -11.032205 5 C s
43 -8.973699 2 C s 45 8.808987 2 C py
72 7.745199 3 C s 335 5.957905 12 N py
246 5.568351 9 N s 102 5.420891 4 C px
Vector 112 Occ=0.000000D+00 E= 2.875687D-01
MO Center= 5.5D-02, -1.1D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.284320 4 C py 161 5.734316 6 C py
440 -5.054174 18 H s 155 -4.355970 6 C s
102 3.975003 4 C px 336 3.830930 12 N pz
362 -3.530839 13 O s 450 3.503443 19 H s
439 -3.423208 18 H s 75 -3.113975 3 C pz
Vector 113 Occ=0.000000D+00 E= 2.921492D-01
MO Center= -3.4D-01, -1.6D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.896438 1 C s 190 5.791648 7 C py
45 -3.804915 2 C py 189 3.528739 7 C px
74 2.802192 3 C py 249 -2.767273 9 N pz
126 2.704060 5 C s 130 -2.586861 5 C s
219 -2.403361 8 O py 46 2.383556 2 C pz
Vector 114 Occ=0.000000D+00 E= 2.951851D-01
MO Center= 7.5D-01, 2.4D-02, 8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.640967 1 C s 133 -6.204274 5 C pz
249 5.891092 9 N pz 39 -3.538236 2 C s
10 2.883671 1 C s 333 -2.867797 12 N s
104 2.441234 4 C pz 44 -2.222105 2 C px
307 -2.170209 11 O pz 429 -2.175147 17 H s
Vector 115 Occ=0.000000D+00 E= 3.033836D-01
MO Center= -9.3D-01, -7.0D-03, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.196728 2 C px 14 15.750172 1 C s
130 -12.238162 5 C s 43 -10.652895 2 C s
131 6.928174 5 C px 15 4.948023 1 C px
45 4.583539 2 C py 72 4.520660 3 C s
335 4.007192 12 N py 97 3.874880 4 C s
Vector 116 Occ=0.000000D+00 E= 3.122188D-01
MO Center= 1.2D+00, -5.8D-01, 9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.649725 1 C s 44 12.189440 2 C px
160 11.701980 6 C px 43 -11.026134 2 C s
130 -9.788863 5 C s 217 5.953857 8 O s
247 5.737835 9 N px 131 -4.945738 5 C px
126 4.773985 5 C s 189 -4.391164 7 C px
Vector 117 Occ=0.000000D+00 E= 3.153011D-01
MO Center= -2.9D-01, 2.4D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.037844 1 C s 44 12.016496 2 C px
74 10.268282 3 C py 130 -9.616895 5 C s
43 -9.442067 2 C s 333 -8.765935 12 N s
72 6.421955 3 C s 16 5.142726 1 C py
160 5.149178 6 C px 45 -4.426938 2 C py
Vector 118 Occ=0.000000D+00 E= 3.225639D-01
MO Center= -7.1D-01, 1.2D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -11.038278 3 C py 73 10.846662 3 C px
44 -7.371015 2 C px 102 -6.008915 4 C px
334 -5.217304 12 N px 14 4.658687 1 C s
103 4.301657 4 C py 131 4.305653 5 C px
133 4.098302 5 C pz 333 4.066168 12 N s
Vector 119 Occ=0.000000D+00 E= 3.292108D-01
MO Center= -2.0D-01, -5.9D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.820499 1 C s 44 19.544164 2 C px
102 15.588579 4 C px 130 -11.489856 5 C s
43 -11.415880 2 C s 131 -8.595556 5 C px
73 -8.460226 3 C px 190 -8.226833 7 C py
72 7.449607 3 C s 45 7.051093 2 C py
Vector 120 Occ=0.000000D+00 E= 3.395743D-01
MO Center= -2.8D-01, 3.0D-02, -3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 15.135473 4 C px 73 -12.460760 3 C px
74 9.121638 3 C py 131 -9.154584 5 C px
248 -9.123558 9 N py 275 -7.106924 10 O s
132 7.041328 5 C py 103 -6.775712 4 C py
189 -5.879410 7 C px 44 5.725311 2 C px
Vector 121 Occ=0.000000D+00 E= 3.409220D-01
MO Center= -1.5D+00, -2.7D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.376958 12 N s 74 -8.986555 3 C py
102 -7.990623 4 C px 73 7.784343 3 C px
217 -7.077315 8 O s 362 -5.739749 13 O s
248 5.267388 9 N py 335 5.136964 12 N py
14 -4.875839 1 C s 132 -4.133197 5 C py
Vector 122 Occ=0.000000D+00 E= 3.465220D-01
MO Center= -1.6D+00, 5.1D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.419227 2 C px 14 18.292747 1 C s
74 10.719285 3 C py 130 -9.907794 5 C s
43 -9.670497 2 C s 334 -9.621611 12 N px
17 7.511957 1 C pz 45 -7.476340 2 C py
217 -6.993275 8 O s 75 6.773034 3 C pz
Vector 123 Occ=0.000000D+00 E= 3.524975D-01
MO Center= -1.4D-01, 1.7D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.157915 1 C s 102 9.312726 4 C px
43 -8.977647 2 C s 74 8.918119 3 C py
248 -7.726225 9 N py 130 -7.391851 5 C s
304 6.892573 11 O s 45 -6.271700 2 C py
44 6.107968 2 C px 190 5.528783 7 C py
Vector 124 Occ=0.000000D+00 E= 3.530037D-01
MO Center= -4.2D-02, 2.0D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 17.504464 2 C px 14 15.646848 1 C s
102 10.950239 4 C px 43 -10.012527 2 C s
130 -9.637763 5 C s 160 8.864555 6 C px
73 -8.409139 3 C px 333 -7.930289 12 N s
391 7.423808 14 O s 189 -6.467213 7 C px
Vector 125 Occ=0.000000D+00 E= 3.674246D-01
MO Center= -9.5D-01, 4.2D-02, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.677148 1 C s 44 14.789767 2 C px
190 -12.580061 7 C py 45 10.920535 2 C py
102 9.674137 4 C px 391 -9.273294 14 O s
43 -9.144536 2 C s 130 -7.728461 5 C s
217 -7.398134 8 O s 333 7.321690 12 N s
Vector 126 Occ=0.000000D+00 E= 3.839112D-01
MO Center= 8.1D-01, 1.7D-01, 5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.333348 1 C s 44 21.304283 2 C px
130 -13.939583 5 C s 333 -13.870104 12 N s
246 -13.453964 9 N s 131 12.365952 5 C px
43 -11.918107 2 C s 247 -9.276238 9 N px
362 8.895711 13 O s 72 8.330845 3 C s
Vector 127 Occ=0.000000D+00 E= 3.907552D-01
MO Center= 1.1D+00, 1.3D-01, 5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 25.748848 9 N s 14 -19.973982 1 C s
131 -14.439501 5 C px 333 -14.220333 12 N s
44 -12.304497 2 C px 275 -11.729322 10 O s
304 -9.768334 11 O s 130 9.531113 5 C s
247 7.377244 9 N px 73 -6.777790 3 C px
Vector 128 Occ=0.000000D+00 E= 3.998586D-01
MO Center= -3.8D-01, 5.1D-01, 5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 20.553231 12 N s 74 -12.707660 3 C py
362 -11.469321 13 O s 335 7.062315 12 N py
14 -6.842227 1 C s 190 -6.711667 7 C py
131 -6.564188 5 C px 45 5.925008 2 C py
160 5.593025 6 C px 44 -5.445996 2 C px
Vector 129 Occ=0.000000D+00 E= 4.049230D-01
MO Center= -4.5D-01, -3.1D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.486580 2 C px 73 -10.499048 3 C px
333 -8.361735 12 N s 102 7.651064 4 C px
189 -6.221394 7 C px 160 5.838226 6 C px
391 5.753737 14 O s 72 5.168479 3 C s
188 5.166113 7 C s 39 -4.980476 2 C s
Vector 130 Occ=0.000000D+00 E= 4.153126D-01
MO Center= -5.6D-01, -2.3D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 10.214226 14 O s 362 -9.663072 13 O s
14 9.044590 1 C s 334 8.268231 12 N px
44