Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=1715
archive.emsl.pnl.gov:chemdb/dft-b3lyp-H6C7O7N4-3237.out-2014-9-28-6:59.38
argument 1 = /pic/people/bylaska/Projects/SNWC/b3lyp-tetryl-4-OH_3237/dft-b3lyp-H6C7O7N4-10557-2012-4-4-9:14.nw
Northwest Computational Chemistry Package (NWChem) 6.1
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
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 = node0383.local
program = /pic/people/bylaska/nwchem-releases/nwchem/bin/LINUX64/nwchem
date = Fri Apr 6 12:51:41 2012
compiled = Thu_Mar_29_18:20:35_2012
source = /pic/people/bylaska/nwchem-releases/nwchem
nwchem branch = Development
input = /pic/people/bylaska/Projects/SNWC/b3lyp-tetryl-4-OH_3237/dft-b3lyp-H6C7O7N4-10557-2012-4-4-9:14.nw
prefix = dft-b3lyp-H6C7O7N4-3237.
data base = /pic/people/bylaska/Projects/SNWC/b3lyp-tetryl-4-OH_3237/dft-b3lyp-H6C7O7N4-3237.db
status = startup
nproc = 64
time left = -1s
Memory information
------------------
heap = 45875201 doubles = 350.0 Mbytes
stack = 45875201 doubles = 350.0 Mbytes
global = 91750400 doubles = 700.0 Mbytes (distinct from heap & stack)
total = 183500802 doubles = 1400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /pic/people/bylaska/Projects/SNWC/b3lyp-tetryl-4-OH_3237
0 scratch = .
NWChem Input Module
-------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
--------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.10507500 0.05681652 -0.13940098
2 C 6.0000 -1.37346500 -0.58036348 0.06094902
3 C 6.0000 -1.45601500 -1.98177348 -0.05200098
4 C 6.0000 -0.33550500 -2.75147348 -0.33637098
5 C 6.0000 0.90206500 -2.14020348 -0.52378098
6 C 6.0000 1.04691500 -0.74202348 -0.43925098
7 H 1.0000 -2.40189500 -2.48728348 0.09824902
8 H 1.0000 1.75793500 -2.76284348 -0.75276098
9 N 7.0000 0.01453500 1.48166652 -0.04924098
10 C 6.0000 -0.58308500 2.31889652 -1.07935098
11 N 7.0000 0.74232500 2.06093652 0.97998902
12 N 7.0000 -2.56179500 0.15208652 0.41122902
13 O 8.0000 -0.45876500 -4.09199348 -0.42801098
14 N 7.0000 2.34278500 -0.16714348 -0.69381098
15 H 1.0000 -1.29526500 3.04028652 -0.62754098
16 H 1.0000 -1.12041500 1.70620652 -1.83554098
17 H 1.0000 0.21372500 2.89067652 -1.59972098
18 O 8.0000 3.28133500 -0.87697348 -0.89982098
19 O 8.0000 2.48606500 1.01354652 -0.78248098
20 O 8.0000 1.21362500 1.38142652 1.84257902
21 O 8.0000 0.86825500 3.24761652 1.03524902
22 H 1.0000 0.29815500 -4.66260348 -0.62415098
23 O 8.0000 -2.50810500 1.30748652 0.69975902
24 O 8.0000 -3.60643500 -0.41817348 0.51516902
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1425.6907858772
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 1.43351
2 Stretch 1 6 1.43357
3 Stretch 1 9 1.43270
4 Stretch 2 3 1.40838
5 Stretch 2 12 1.43920
6 Stretch 3 4 1.38883
7 Stretch 3 7 1.08296
8 Stretch 4 5 1.39297
9 Stretch 4 13 1.34929
10 Stretch 5 6 1.40820
11 Stretch 5 8 1.08288
12 Stretch 6 14 1.44034
13 Stretch 9 10 1.45576
14 Stretch 9 11 1.38728
15 Stretch 10 15 1.10984
16 Stretch 10 16 1.11173
17 Stretch 10 17 1.11024
18 Stretch 11 20 1.19496
19 Stretch 11 21 1.19462
20 Stretch 12 23 1.19209
21 Stretch 12 24 1.19468
22 Stretch 13 22 0.96798
23 Stretch 14 18 1.19464
24 Stretch 14 19 1.19265
25 Bend 1 2 3 118.87788
26 Bend 1 2 12 122.57353
27 Bend 1 6 5 118.89254
28 Bend 1 6 14 122.51613
29 Bend 1 9 10 119.54862
30 Bend 1 9 11 120.38154
31 Bend 2 1 6 119.50931
32 Bend 2 1 9 120.47269
33 Bend 2 3 4 121.37239
34 Bend 2 3 7 120.30108
35 Bend 2 12 23 120.99635
36 Bend 2 12 24 120.01541
37 Bend 3 2 12 118.52439
38 Bend 3 4 5 120.07571
39 Bend 3 4 13 119.39377
40 Bend 4 3 7 118.31956
41 Bend 4 5 6 121.26612
42 Bend 4 5 8 118.57605
43 Bend 4 13 22 121.86905
44 Bend 5 4 13 120.53051
45 Bend 5 6 14 118.56948
46 Bend 6 1 9 120.01707
47 Bend 6 5 8 120.15152
48 Bend 6 14 18 120.01035
49 Bend 6 14 19 121.08784
50 Bend 9 10 15 110.43773
51 Bend 9 10 16 111.27068
52 Bend 9 10 17 109.46428
53 Bend 9 11 20 120.33269
54 Bend 9 11 21 120.29170
55 Bend 10 9 11 120.01336
56 Bend 15 10 16 108.96414
57 Bend 15 10 17 108.45724
58 Bend 16 10 17 108.17395
59 Bend 18 14 19 118.75166
60 Bend 20 11 21 119.33407
61 Bend 23 12 24 118.74834
62 Torsion 1 2 3 4 0.75798
63 Torsion 1 2 3 7 179.78155
64 Torsion 1 2 12 23 -8.68045
65 Torsion 1 2 12 24 177.01701
66 Torsion 1 6 5 4 0.69857
67 Torsion 1 6 5 8 179.77111
68 Torsion 1 6 14 18 177.75337
69 Torsion 1 6 14 19 -6.75635
70 Torsion 1 9 10 15 123.19270
71 Torsion 1 9 10 16 2.04615
72 Torsion 1 9 10 17 -117.46384
73 Torsion 1 9 11 20 -4.18723
74 Torsion 1 9 11 21 178.17251
75 Torsion 2 1 6 5 -0.27308
76 Torsion 2 1 6 14 178.00137
77 Torsion 2 1 9 10 -69.80768
78 Torsion 2 1 9 11 112.92472
79 Torsion 2 3 4 5 -0.35024
80 Torsion 2 3 4 13 179.62070
81 Torsion 3 2 1 6 -0.43619
82 Torsion 3 2 1 9 179.21298
83 Torsion 3 2 12 23 169.50856
84 Torsion 3 2 12 24 -4.79398
85 Torsion 3 4 5 6 -0.39685
86 Torsion 3 4 5 8 -179.48363
87 Torsion 3 4 13 22 -179.97779
88 Torsion 4 3 2 12 -177.49920
89 Torsion 4 5 6 14 -177.64467
90 Torsion 5 4 3 7 -179.39259
91 Torsion 5 4 13 22 -0.00698
92 Torsion 5 6 1 9 -179.92388
93 Torsion 5 6 14 18 -3.96685
94 Torsion 5 6 14 19 171.52344
95 Torsion 6 1 2 12 177.74669
96 Torsion 6 1 9 10 109.83971
97 Torsion 6 1 9 11 -67.42789
98 Torsion 6 5 4 13 179.63254
99 Torsion 7 3 2 12 1.52437
100 Torsion 7 3 4 13 0.57835
101 Torsion 8 5 4 13 0.54576
102 Torsion 8 5 6 14 1.42787
103 Torsion 9 1 2 12 -2.60414
104 Torsion 9 1 6 14 -1.64942
105 Torsion 10 9 11 20 178.55789
106 Torsion 10 9 11 21 0.91763
107 Torsion 11 9 10 15 -59.52949
108 Torsion 11 9 10 16 179.32396
109 Torsion 11 9 10 17 59.81397
XYZ format geometry
-------------------
24
geometry
C -0.10507500 0.05681652 -0.13940098
C -1.37346500 -0.58036348 0.06094902
C -1.45601500 -1.98177348 -0.05200098
C -0.33550500 -2.75147348 -0.33637098
C 0.90206500 -2.14020348 -0.52378098
C 1.04691500 -0.74202348 -0.43925098
H -2.40189500 -2.48728348 0.09824902
H 1.75793500 -2.76284348 -0.75276098
N 0.01453500 1.48166652 -0.04924098
C -0.58308500 2.31889652 -1.07935098
N 0.74232500 2.06093652 0.97998902
N -2.56179500 0.15208652 0.41122902
O -0.45876500 -4.09199348 -0.42801098
N 2.34278500 -0.16714348 -0.69381098
H -1.29526500 3.04028652 -0.62754098
H -1.12041500 1.70620652 -1.83554098
H 0.21372500 2.89067652 -1.59972098
O 3.28133500 -0.87697348 -0.89982098
O 2.48606500 1.01354652 -0.78248098
O 1.21362500 1.38142652 1.84257902
O 0.86825500 3.24761652 1.03524902
H 0.29815500 -4.66260348 -0.62415098
O -2.50810500 1.30748652 0.69975902
O -3.60643500 -0.41817348 0.51516902
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.70894 | 1.43351
3 C | 2 C | 2.66144 | 1.40838
4 C | 3 C | 2.62451 | 1.38883
5 C | 4 C | 2.63232 | 1.39297
6 C | 1 C | 2.70906 | 1.43357
6 C | 5 C | 2.66112 | 1.40820
7 H | 3 C | 2.04650 | 1.08296
8 H | 5 C | 2.04634 | 1.08288
9 N | 1 C | 2.70741 | 1.43270
10 C | 9 N | 2.75098 | 1.45576
11 N | 9 N | 2.62158 | 1.38728
12 N | 2 C | 2.71970 | 1.43920
13 O | 4 C | 2.54979 | 1.34929
14 N | 6 C | 2.72184 | 1.44034
15 H | 10 C | 2.09729 | 1.10984
16 H | 10 C | 2.10086 | 1.11173
17 H | 10 C | 2.09804 | 1.11024
18 O | 14 N | 2.25755 | 1.19464
19 O | 14 N | 2.25379 | 1.19265
20 O | 11 N | 2.25814 | 1.19496
21 O | 11 N | 2.25751 | 1.19462
22 H | 13 O | 1.82923 | 0.96798
23 O | 12 N | 2.25273 | 1.19209
24 O | 12 N | 2.25763 | 1.19469
------------------------------------------------------------------------------
number of included internuclear distances: 24
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 119.51
2 C | 1 C | 9 N | 120.47
6 C | 1 C | 9 N | 120.02
1 C | 2 C | 3 C | 118.88
1 C | 2 C | 12 N | 122.57
3 C | 2 C | 12 N | 118.52
2 C | 3 C | 4 C | 121.37
2 C | 3 C | 7 H | 120.30
4 C | 3 C | 7 H | 118.32
3 C | 4 C | 5 C | 120.08
3 C | 4 C | 13 O | 119.39
5 C | 4 C | 13 O | 120.53
4 C | 5 C | 6 C | 121.27
4 C | 5 C | 8 H | 118.58
6 C | 5 C | 8 H | 120.15
1 C | 6 C | 5 C | 118.89
1 C | 6 C | 14 N | 122.52
5 C | 6 C | 14 N | 118.57
1 C | 9 N | 10 C | 119.55
1 C | 9 N | 11 N | 120.38
10 C | 9 N | 11 N | 120.01
9 N | 10 C | 15 H | 110.44
9 N | 10 C | 16 H | 111.27
9 N | 10 C | 17 H | 109.46
15 H | 10 C | 16 H | 108.96
15 H | 10 C | 17 H | 108.46
16 H | 10 C | 17 H | 108.17
9 N | 11 N | 20 O | 120.33
9 N | 11 N | 21 O | 120.29
20 O | 11 N | 21 O | 119.33
2 C | 12 N | 23 O | 121.00
2 C | 12 N | 24 O | 120.02
23 O | 12 N | 24 O | 118.75
4 C | 13 O | 22 H | 121.87
6 C | 14 N | 18 O | 120.01
6 C | 14 N | 19 O | 121.09
18 O | 14 N | 19 O | 118.75
------------------------------------------------------------------------------
number of included internuclear angles: 37
==============================================================================
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-311++G(2d,2p) on all atoms
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = 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 92 93 94 95
96 97 98 99 100
101 102 103 104 105
106 107 108 109
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.10507500 0.05681652 -0.13940098
2 C 6.0000 -1.37346500 -0.58036348 0.06094902
3 C 6.0000 -1.45601500 -1.98177348 -0.05200098
4 C 6.0000 -0.33550500 -2.75147348 -0.33637098
5 C 6.0000 0.90206500 -2.14020348 -0.52378098
6 C 6.0000 1.04691500 -0.74202348 -0.43925098
7 H 1.0000 -2.40189500 -2.48728348 0.09824902
8 H 1.0000 1.75793500 -2.76284348 -0.75276098
9 N 7.0000 0.01453500 1.48166652 -0.04924098
10 C 6.0000 -0.58308500 2.31889652 -1.07935098
11 N 7.0000 0.74232500 2.06093652 0.97998902
12 N 7.0000 -2.56179500 0.15208652 0.41122902
13 O 8.0000 -0.45876500 -4.09199348 -0.42801098
14 N 7.0000 2.34278500 -0.16714348 -0.69381098
15 H 1.0000 -1.29526500 3.04028652 -0.62754098
16 H 1.0000 -1.12041500 1.70620652 -1.83554098
17 H 1.0000 0.21372500 2.89067652 -1.59972098
18 O 8.0000 3.28133500 -0.87697348 -0.89982098
19 O 8.0000 2.48606500 1.01354652 -0.78248098
20 O 8.0000 1.21362500 1.38142652 1.84257902
21 O 8.0000 0.86825500 3.24761652 1.03524902
22 H 1.0000 0.29815500 -4.66260348 -0.62415098
23 O 8.0000 -2.50810500 1.30748652 0.69975902
24 O 8.0000 -3.60643500 -0.41817348 0.51516902
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1425.6907858772
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
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
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
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 21.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.65113E-07
Largest S eigenvalue : 5.59365E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.65D-07 5.08D-07 5.51D-07 1.68D-06 3.52D-06 5.59D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1007.35910618
Non-variational initial energy
------------------------------
Total energy = -1017.690359
1-e energy = -4215.444943
2-e energy = 1772.063798
HOMO = -0.241754
LUMO = -0.094023
Time after variat. SCF: 19.3
Time prior to 1st pass: 19.3
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7012
Grid integrated density: 131.923309235814
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1013.8412889765 -2.44D+03 4.81D+01 1.36D+01 43.7
d= 0,ls=0.0,diis 2 -998.4287045759 1.54D+01 4.23D-02 1.54D+03 71.2
d= 0,ls=0.0,diis 3 -999.0257893967 -5.97D-01 6.46D-02 1.51D+03 98.8
d= 0,ls=0.0,diis 4 -1001.0453743604 -2.02D+00 2.87D-02 1.50D+03 126.3
d= 0,ls=0.0,diis 5 -1000.7294154376 3.16D-01 1.66D-02 1.49D+03 153.9
d= 0,ls=0.0,diis 6 -1000.0017772143 7.28D-01 5.69D-03 1.52D+03 181.5
d= 0,ls=0.0,diis 7 -1000.4666950124 -4.65D-01 6.85D-04 1.51D+03 209.3
d= 0,ls=0.0,diis 8 -1000.4120406646 5.47D-02 3.25D-03 1.51D+03 236.9
d= 0,ls=0.0,diis 9 -1000.6217945301 -2.10D-01 3.86D-04 1.50D+03 264.5
d= 0,ls=0.0,diis 10 -1000.5866611366 3.51D-02 1.66D-03 1.50D+03 292.2
d= 0,ls=0.0,diis 11 -1000.7483375405 -1.62D-01 4.80D+01 1.50D+03 319.8
Grid integrated density: 131.999814658232
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 12 -774.7825631236 2.26D+02 2.05D+00 1.16D+03 346.5
d= 0,ls=0.0,diis 13 -489.6829102126 2.85D+02 7.92D-01 2.23D+03 369.9
Grid integrated density: 131.999664053003
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 14 -834.4815039626 -3.45D+02 8.29D-01 6.92D+02 395.6
d= 0,ls=0.0,diis 15 -805.8491828225 2.86D+01 8.18D-01 6.30D+02 421.4
d= 0,ls=0.0,diis 16 -885.6356027738 -7.98D+01 3.65D-01 4.54D+02 444.6
Grid integrated density: 131.999863806609
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 17 -929.5515494804 -4.39D+01 3.69D-01 3.74D+02 469.1
d= 0,ls=0.5,diis 18 -985.2116456581 -5.57D+01 1.93D-02 1.23D+02 490.6
d= 0,ls=0.5,diis 19 -998.8615631959 -1.36D+01 1.43D-02 9.92D+01 511.9
d= 0,ls=0.5,diis 20 -1012.5492413156 -1.37D+01 5.68D-03 1.88D+01 533.2
d= 0,ls=0.5,diis 21 -1014.0139111024 -1.46D+00 3.78D-03 9.65D+00 554.7
d= 0,ls=0.5,diis 22 -1014.6546388167 -6.41D-01 2.13D-03 5.11D+00 576.2
d= 0,ls=0.5,diis 23 -1015.0892646832 -4.35D-01 2.45D-03 2.89D+00 597.6
d= 0,ls=0.5,diis 24 -1015.5005807750 -4.11D-01 1.95D-03 1.03D+00 619.2
d= 0,ls=0.5,diis 25 -1015.7226599648 -2.22D-01 9.99D-04 2.79D-01 640.7
d= 0,ls=0.5,diis 26 -1015.8094158940 -8.68D-02 6.88D-04 1.27D-01 662.1
d= 0,ls=0.5,diis 27 -1015.8504067555 -4.10D-02 6.34D-04 5.61D-02 683.5
d= 0,ls=0.5,diis 28 -1015.8700254571 -1.96D-02 5.08D-04 3.18D-02 705.0
d= 0,ls=0.5,diis 29 -1015.8804150882 -1.04D-02 5.01D-04 1.46D-02 726.4
d= 0,ls=0.5,diis 30 -1015.8860898924 -5.67D-03 3.36D-04 5.73D-03 747.8
d= 0,ls=0.5,diis 31 -1015.8888754611 -2.79D-03 1.45D-04 4.20D-03 769.3
d= 0,ls=0.5,diis 32 -1015.8905282908 -1.65D-03 1.01D-04 2.65D-03 790.7
d= 0,ls=0.5,diis 33 -1015.8916124498 -1.08D-03 7.52D-05 1.60D-03 812.2
d= 0,ls=0.5,diis 34 -1015.8922953236 -6.83D-04 6.11D-05 9.98D-04 833.6
d= 0,ls=0.5,diis 35 -1015.8927360384 -4.41D-04 4.58D-05 5.51D-04 854.9
d= 0,ls=0.5,diis 36 -1015.8929900674 -2.54D-04 3.52D-05 3.82D-04 876.3
d= 0,ls=0.5,diis 37 -1015.8931484485 -1.58D-04 2.77D-05 2.28D-04 897.8
d= 0,ls=0.5,diis 38 -1015.8932429520 -9.45D-05 2.09D-05 1.35D-04 919.3
d= 0,ls=0.5,diis 39 -1015.8932992196 -5.63D-05 1.62D-05 8.24D-05 940.7
d= 0,ls=0.5,diis 40 -1015.8933331945 -3.40D-05 1.25D-05 5.03D-05 962.5
d= 0,ls=0.5,diis 41 -1015.8933533732 -2.02D-05 9.56D-06 3.11D-05 984.0
d= 0,ls=0.5,diis 42 -1015.8933652165 -1.18D-05 7.32D-06 1.91D-05 1005.4
d= 0,ls=0.5,diis 43 -1015.8933722274 -7.01D-06 5.68D-06 1.15D-05 1027.0
d= 0,ls=0.5,diis 44 -1015.8933763386 -4.11D-06 4.31D-06 7.09D-06 1048.4
d= 0,ls=0.5,diis 45 -1015.8933788116 -2.47D-06 3.30D-06 4.23D-06 1069.9
d= 0,ls=0.5,diis 46 -1015.8933802600 -1.45D-06 2.51D-06 2.62D-06 1091.3
d= 0,ls=0.5,diis 47 -1015.8933811276 -8.68D-07 1.96D-06 1.58D-06 1112.8
Total DFT energy = -1015.893381640698
One electron energy = -4219.409786755019
Coulomb energy = 1905.790073385772
Exchange-Corr. energy = -127.964454148627
Nuclear repulsion energy = 1425.690785877176
Numeric. integr. density = 131.999920081286
Total iterative time = 1114.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.024222D+01
MO Center= -5.8D-01, 2.3D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565292 10 C s 225 0.452950 10 C s
Vector 19 Occ=2.000000D+00 E=-1.300674D+00
MO Center= -2.8D+00, 3.0D-01, 5.1D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.384571 12 N s 530 0.263327 23 O s
559 0.259394 24 O s 291 0.171624 12 N s
534 0.158256 23 O s
Vector 20 Occ=2.000000D+00 E=-1.297797D+00
MO Center= 2.6D+00, -1.6D-02, -7.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.382395 14 N s 433 0.261127 19 O s
404 0.258699 18 O s 349 0.167119 14 N s
437 0.156459 19 O s
Vector 21 Occ=2.000000D+00 E=-1.282430D+00
MO Center= 8.7D-01, 2.1D+00, 1.1D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.396440 11 N s 462 0.250424 20 O s
491 0.250906 21 O s
Vector 22 Occ=2.000000D+00 E=-1.125343D+00
MO Center= -3.3D-01, -3.9D+00, -4.4D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.506269 13 O s 320 0.363546 13 O s
312 -0.172252 13 O s
Vector 23 Occ=2.000000D+00 E=-1.104069D+00
MO Center= -2.8D+00, 3.1D-01, 5.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.349329 24 O s 530 -0.344515 23 O s
534 -0.262084 23 O s 563 0.258559 24 O s
289 -0.183928 12 N py
Vector 24 Occ=2.000000D+00 E=-1.101458D+00
MO Center= 2.6D+00, -2.0D-02, -7.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.347678 18 O s 433 -0.344910 19 O s
437 -0.262865 19 O s 408 0.260573 18 O s
347 -0.200974 14 N py
Vector 25 Occ=2.000000D+00 E=-1.080604D+00
MO Center= 9.2D-01, 2.2D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.349847 21 O s 462 -0.345326 20 O s
466 -0.249305 20 O s 495 0.249041 21 O s
260 0.202312 11 N py
Vector 26 Occ=2.000000D+00 E=-1.017360D+00
MO Center= 1.1D-01, 1.3D+00, 9.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.412976 9 N s 204 0.236944 9 N s
208 -0.175414 9 N s 6 0.168034 1 C s
Vector 27 Occ=2.000000D+00 E=-9.404453D-01
MO Center= -1.9D-01, -7.8D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.224188 2 C s 151 0.212964 6 C s
64 0.182057 3 C s 122 0.174722 5 C s
Vector 28 Occ=2.000000D+00 E=-8.894671D-01
MO Center= -1.3D-01, -6.1D-01, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264356 6 C s 35 -0.256245 2 C s
353 -0.170833 14 N s 295 0.160549 12 N s
Vector 29 Occ=2.000000D+00 E=-8.428927D-01
MO Center= -2.4D-01, -1.5D+00, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.285980 4 C s 64 0.180598 3 C s
122 0.158276 5 C s
Vector 30 Occ=2.000000D+00 E=-7.834714D-01
MO Center= -1.6D-02, 5.9D-01, 3.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.253601 1 C s 258 -0.176028 11 N s
Vector 31 Occ=2.000000D+00 E=-7.685724D-01
MO Center= -2.6D-01, 1.4D+00, -5.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.348539 10 C s 6 -0.161844 1 C s
Vector 32 Occ=2.000000D+00 E=-7.623646D-01
MO Center= -1.4D-03, -1.6D+00, -3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297267 5 C s 64 -0.270069 3 C s
Vector 33 Occ=2.000000D+00 E=-7.041190D-01
MO Center= -4.5D-01, -1.6D+00, -2.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.204030 4 C s 318 0.187110 13 O py
Vector 34 Occ=2.000000D+00 E=-6.467006D-01
MO Center= 2.9D-02, -6.0D-01, -3.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.159039 6 C s 229 0.150869 10 C s
Vector 35 Occ=2.000000D+00 E=-6.341129D-01
MO Center= 7.5D-04, -3.1D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.191375 14 N s 35 0.158178 2 C s
408 -0.151007 18 O s
Vector 36 Occ=2.000000D+00 E=-6.115539D-01
MO Center= -6.4D-01, -7.2D-01, -7.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
534 0.195257 23 O s 563 0.189052 24 O s
287 -0.183642 12 N s 530 0.176525 23 O s
437 0.165322 19 O s 559 0.165180 24 O s
16 0.157559 1 C py 433 0.150956 19 O s
Vector 37 Occ=2.000000D+00 E=-5.949718D-01
MO Center= -3.3D-01, 7.0D-02, 1.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.205455 12 N pz 348 0.190486 14 N pz
266 0.172448 11 N s
Vector 38 Occ=2.000000D+00 E=-5.919070D-01
MO Center= -3.7D-01, 2.0D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.218078 12 N pz 348 -0.156802 14 N pz
Vector 39 Occ=2.000000D+00 E=-5.870352D-01
MO Center= 1.1D+00, -2.7D-02, -2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.164942 14 N pz
Vector 40 Occ=2.000000D+00 E=-5.821092D-01
MO Center= -3.2D-01, 2.0D-02, -6.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
534 0.192422 23 O s 266 -0.163114 11 N s
530 0.163317 23 O s 437 -0.153615 19 O s
7 0.151676 1 C px
Vector 41 Occ=2.000000D+00 E=-5.764160D-01
MO Center= 8.8D-01, 1.5D+00, 9.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.271085 20 O s 208 -0.262083 9 N s
462 0.250844 20 O s 495 0.221449 21 O s
258 -0.217998 11 N s 491 0.201898 21 O s
Vector 42 Occ=2.000000D+00 E=-5.689398D-01
MO Center= 1.2D+00, 2.2D-01, 5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
408 0.209929 18 O s 208 -0.196023 9 N s
259 -0.179200 11 N px 404 0.178426 18 O s
16 0.161572 1 C py
Vector 43 Occ=2.000000D+00 E=-5.665103D-01
MO Center= -1.1D+00, -6.5D-01, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.217947 24 O s 559 0.189177 24 O s
288 0.155649 12 N px
Vector 44 Occ=2.000000D+00 E=-5.511935D-01
MO Center= -3.7D-01, 1.3D+00, -1.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178462 21 O s
Vector 45 Occ=2.000000D+00 E=-5.465436D-01
MO Center= 1.5D-01, 5.0D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.187774 19 O s 347 -0.159289 14 N py
534 0.156971 23 O s 433 0.150252 19 O s
Vector 46 Occ=2.000000D+00 E=-5.294779D-01
MO Center= 5.8D-01, -9.0D-02, -1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.176880 19 O s 347 -0.151654 14 N py
Vector 47 Occ=2.000000D+00 E=-5.148883D-01
MO Center= 1.6D-01, 7.9D-01, 6.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.202166 20 O s 495 -0.185253 21 O s
260 0.156201 11 N py
Vector 48 Occ=2.000000D+00 E=-4.824597D-01
MO Center= -3.8D-01, -6.8D-01, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.133599 9 N py 66 -0.128357 3 C py
319 -0.128003 13 O pz
Vector 49 Occ=2.000000D+00 E=-4.804641D-01
MO Center= -3.7D-01, -2.1D+00, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.218747 13 O pz 323 0.190329 13 O pz
96 0.187224 4 C pz
Vector 50 Occ=2.000000D+00 E=-4.656570D-01
MO Center= -1.3D-01, -7.6D-01, -4.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.145151 3 C px 230 0.140708 10 C px
123 0.130686 5 C px
Vector 51 Occ=2.000000D+00 E=-4.518636D-01
MO Center= -5.1D-01, 8.0D-01, -5.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.157456 15 H s 230 -0.155563 10 C px
Vector 52 Occ=2.000000D+00 E=-4.408444D-01
MO Center= -4.2D-01, 1.5D+00, -9.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.217435 10 C py 380 -0.195977 16 H s
266 0.163141 11 N s 227 0.154178 10 C py
235 0.154763 10 C py
Vector 53 Occ=2.000000D+00 E=-4.227194D-01
MO Center= -3.9D-01, -3.4D+00, -3.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.295700 13 O px 321 0.241928 13 O px
320 -0.211665 13 O s 313 0.206767 13 O px
98 -0.180665 4 C px
Vector 54 Occ=2.000000D+00 E=-4.083899D-01
MO Center= -3.1D-01, -1.0D+00, -3.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.212683 13 O pz 323 0.190681 13 O pz
9 -0.159360 1 C pz 154 -0.151536 6 C pz
Vector 55 Occ=2.000000D+00 E=-3.649061D-01
MO Center= -1.0D+00, 2.0D-01, 1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.207463 23 O px 535 0.192145 23 O px
561 -0.160515 24 O py 560 0.155735 24 O px
565 -0.151029 24 O py
Vector 56 Occ=2.000000D+00 E=-3.606399D-01
MO Center= 6.5D-01, 3.8D-01, -2.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.220462 19 O px 438 0.204776 19 O px
160 -0.179202 6 C px 405 0.162293 18 O px
531 0.157539 23 O px 430 0.155334 19 O px
Vector 57 Occ=2.000000D+00 E=-3.523487D-01
MO Center= 7.3D-01, 2.0D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.330108 9 N s 494 0.217366 21 O pz
498 0.194343 21 O pz 465 0.165130 20 O pz
464 0.161147 20 O py 492 0.156798 21 O px
490 0.153256 21 O pz 468 0.151623 20 O py
Vector 58 Occ=2.000000D+00 E=-3.485235D-01
MO Center= -2.4D+00, 3.7D-01, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.296807 23 O pz 537 0.271371 23 O pz
562 -0.248283 24 O pz 566 -0.226063 24 O pz
529 0.203778 23 O pz 16 0.195275 1 C py
558 -0.169894 24 O pz
Vector 59 Occ=2.000000D+00 E=-3.468739D-01
MO Center= 2.5D+00, 1.1D-01, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.305198 19 O pz 440 0.280278 19 O pz
407 -0.277572 18 O pz 411 -0.253482 18 O pz
432 0.209419 19 O pz 403 -0.190330 18 O pz
266 0.152941 11 N s
Vector 60 Occ=2.000000D+00 E=-3.386995D-01
MO Center= -2.7D-01, -9.3D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.198851 1 C py 38 0.193579 2 C pz
154 -0.190554 6 C pz 67 0.166618 3 C pz
125 -0.160742 5 C pz
Vector 61 Occ=2.000000D+00 E=-3.260973D-01
MO Center= 9.5D-01, 5.2D-01, -6.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.217588 18 O py 410 0.199375 18 O py
492 -0.168598 21 O px 16 -0.158609 1 C py
496 -0.152516 21 O px 402 0.151534 18 O py
Vector 62 Occ=2.000000D+00 E=-3.224951D-01
MO Center= -1.6D+00, 4.0D-01, 3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.256966 23 O px 561 0.251795 24 O py
535 0.246656 23 O px 565 0.225738 24 O py
527 0.177877 23 O px 557 0.174985 24 O py
Vector 63 Occ=2.000000D+00 E=-3.189355D-01
MO Center= 1.4D+00, 1.5D+00, 8.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.252566 20 O px 467 0.228093 20 O px
492 -0.208382 21 O px 496 -0.188360 21 O px
459 0.173115 20 O px 465 -0.152970 20 O pz
Vector 64 Occ=2.000000D+00 E=-3.102456D-01
MO Center= 5.1D-02, -3.7D-01, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.163777 13 O pz 323 0.154223 13 O pz
Vector 65 Occ=2.000000D+00 E=-2.923476D-01
MO Center= 7.4D-01, 1.8D+00, 8.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.252554 21 O pz 464 -0.249237 20 O py
498 0.238986 21 O pz 468 -0.226920 20 O py
460 -0.173796 20 O py 490 0.173919 21 O pz
Vector 66 Occ=2.000000D+00 E=-2.810226D-01
MO Center= 7.1D-02, 4.2D-01, -6.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.228570 9 N px 205 0.229528 9 N px
197 0.154146 9 N px 203 -0.154847 9 N pz
Vector 67 Occ=0.000000D+00 E=-1.404612D-01
MO Center= -4.3D-01, -8.3D-01, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.235521 5 C pz 71 -0.230561 3 C pz
133 0.191119 5 C pz 208 0.191518 9 N s
125 0.189769 5 C pz 67 -0.187539 3 C pz
162 -0.178827 6 C pz 294 0.178227 12 N pz
290 0.159548 12 N pz 537 -0.158779 23 O pz
Vector 68 Occ=0.000000D+00 E=-1.288263D-01
MO Center= 1.7D-01, -3.2D-02, -1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.285583 1 C pz 266 -0.260186 11 N s
9 0.218440 1 C pz 352 -0.208944 14 N pz
348 -0.186049 14 N pz 294 -0.178100 12 N pz
411 0.174386 18 O pz 208 0.172330 9 N s
440 0.162881 19 O pz 407 0.159537 18 O pz
Vector 69 Occ=0.000000D+00 E=-5.650801D-02
MO Center= -5.1D-04, 4.5D-02, 2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.374620 1 C py 17 -0.335364 1 C pz
100 -0.311387 4 C pz 263 -0.240810 11 N px
96 -0.205816 4 C pz 259 -0.206697 11 N px
46 0.200851 2 C pz 294 -0.201025 12 N pz
104 -0.199408 4 C pz 101 0.179517 4 C s
Vector 70 Occ=0.000000D+00 E=-4.808080D-02
MO Center= 4.2D-01, 7.7D-01, 5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.621179 11 N s 208 -0.346247 9 N s
263 0.285909 11 N px 295 -0.266325 12 N s
100 -0.262918 4 C pz 160 -0.252177 6 C px
259 0.232062 11 N px 237 -0.224138 10 C s
265 -0.222848 11 N pz 353 0.223443 14 N s
Vector 71 Occ=0.000000D+00 E=-4.354612D-02
MO Center= 7.9D-01, -4.7D+00, -7.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.064140 8 H s 518 1.049865 22 H s
131 -0.702937 5 C px 517 0.657780 22 H s
103 0.498330 4 C py 160 0.486452 6 C px
178 0.412429 7 H s 295 -0.410396 12 N s
97 -0.396251 4 C s 324 -0.384699 13 O s
Vector 72 Occ=0.000000D+00 E=-3.447268D-02
MO Center= 1.1D-02, -5.3D-01, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.564033 6 C pz 133 -0.412891 5 C pz
46 -0.398282 2 C pz 16 0.351290 1 C py
75 0.304792 3 C pz 158 0.291344 6 C pz
352 -0.287587 14 N pz 42 -0.277369 2 C pz
294 0.260064 12 N pz 348 -0.235372 14 N pz
Vector 73 Occ=0.000000D+00 E=-1.686297D-02
MO Center= -1.2D+00, 2.7D-01, -1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.089727 10 C s 382 -2.257048 16 H s
353 1.398477 14 N s 178 -1.258491 7 H s
74 -1.098360 3 C py 233 0.963546 10 C s
73 -0.926049 3 C px 101 -0.797494 4 C s
16 -0.784182 1 C py 103 0.659319 4 C py
Vector 74 Occ=0.000000D+00 E= 3.981189D-03
MO Center= -9.5D-01, -2.1D+00, -6.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.106550 7 H s 73 3.544843 3 C px
188 -3.136188 8 H s 131 2.688131 5 C px
237 1.902490 10 C s 44 -1.861570 2 C px
15 1.759778 1 C px 74 1.724047 3 C py
160 -1.563340 6 C px 16 1.488926 1 C py
Vector 75 Occ=0.000000D+00 E= 9.813880D-03
MO Center= 1.2D-01, 2.4D-01, -1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.422935 10 C s 188 3.401704 8 H s
131 -2.839562 5 C px 160 2.601422 6 C px
353 -2.215288 14 N s 295 -1.727133 12 N s
15 -1.558749 1 C px 132 1.507714 5 C py
103 -1.476391 4 C py 518 -1.253868 22 H s
Vector 76 Occ=0.000000D+00 E= 1.075059D-02
MO Center= -6.9D-01, -2.1D+00, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.576688 7 H s 188 2.273659 8 H s
72 -1.378710 3 C s 73 1.177671 3 C px
130 -1.135953 5 C s 208 1.065798 9 N s
382 -1.014481 16 H s 101 -1.001222 4 C s
14 -0.917175 1 C s 16 -0.915081 1 C py
Vector 77 Occ=0.000000D+00 E= 2.595585D-02
MO Center= -3.5D-01, 9.2D-01, -3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 3.207118 12 N s 382 3.163652 16 H s
266 2.594987 11 N s 237 2.442524 10 C s
208 -2.410189 9 N s 392 -1.917248 17 H s
372 -1.872400 15 H s 45 -1.485805 2 C py
15 1.449246 1 C px 17 1.451893 1 C pz
Vector 78 Occ=0.000000D+00 E= 3.149673D-02
MO Center= -4.7D-01, 2.8D-01, -1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 3.724073 12 N s 44 3.316207 2 C px
392 2.439882 17 H s 353 -2.053598 14 N s
160 1.958348 6 C px 45 -1.938554 2 C py
178 1.672942 7 H s 372 -1.454339 15 H s
208 -1.265752 9 N s 103 -1.182537 4 C py
Vector 79 Occ=0.000000D+00 E= 3.787636D-02
MO Center= -4.6D-01, -1.5D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 2.559699 11 N s 372 2.538300 15 H s
16 -2.318611 1 C py 44 -1.562713 2 C px
392 -1.484626 17 H s 101 -1.424078 4 C s
295 -1.384377 12 N s 238 1.197035 10 C px
499 -1.120681 21 O s 237 1.085465 10 C s
Vector 80 Occ=0.000000D+00 E= 4.957533D-02
MO Center= -5.3D-01, -3.5D-03, -7.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.041951 4 C py 237 3.283070 10 C s
44 -2.974671 2 C px 372 -2.282758 15 H s
101 -2.237061 4 C s 132 -2.169203 5 C py
353 2.144112 14 N s 392 2.105846 17 H s
45 2.077625 2 C py 295 -1.949800 12 N s
Vector 81 Occ=0.000000D+00 E= 5.619291D-02
MO Center= -2.2D-02, -6.7D-01, -1.0D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.034620 6 C px 237 3.251513 10 C s
392 -2.924555 17 H s 372 2.725377 15 H s
295 2.553720 12 N s 16 -2.520902 1 C py
162 -2.489198 6 C pz 15 -2.389158 1 C px
101 -2.345152 4 C s 44 2.202993 2 C px
Vector 82 Occ=0.000000D+00 E= 6.121066D-02
MO Center= 3.6D-01, -1.4D+00, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.759347 1 C py 237 -4.755569 10 C s
188 4.293826 8 H s 132 3.494625 5 C py
43 -2.583188 2 C s 159 -2.507649 6 C s
178 2.412699 7 H s 353 2.026769 14 N s
44 1.545378 2 C px 161 -1.484792 6 C py
Vector 83 Occ=0.000000D+00 E= 6.698105D-02
MO Center= -3.4D-01, -1.0D+00, -4.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.836949 1 C py 237 -2.986481 10 C s
103 2.774180 4 C py 295 -2.786583 12 N s
266 -2.721712 11 N s 132 2.343239 5 C py
46 2.248441 2 C pz 518 2.084468 22 H s
101 2.019417 4 C s 45 1.934849 2 C py
Vector 84 Occ=0.000000D+00 E= 6.777978D-02
MO Center= 3.9D-01, -1.1D+00, 7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.130037 6 C px 208 3.092140 9 N s
16 -2.973298 1 C py 470 -1.945644 20 O s
237 1.867629 10 C s 382 1.862970 16 H s
188 -1.792345 8 H s 240 1.632937 10 C pz
266 1.621316 11 N s 441 -1.494401 19 O s
Vector 85 Occ=0.000000D+00 E= 7.663528D-02
MO Center= -1.1D-01, -1.3D+00, -9.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 4.059507 12 N s 188 -3.432783 8 H s
353 -3.361308 14 N s 132 -3.101264 5 C py
161 2.897017 6 C py 44 2.777622 2 C px
266 2.620206 11 N s 178 2.596653 7 H s
237 -2.553106 10 C s 382 2.400122 16 H s
Vector 86 Occ=0.000000D+00 E= 8.076899D-02
MO Center= -9.5D-01, -6.4D-01, -4.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 3.067692 14 N s 295 -3.018348 12 N s
178 -2.740459 7 H s 15 -2.564646 1 C px
74 -2.508075 3 C py 17 -2.359787 1 C pz
73 -2.369183 3 C px 567 2.369211 24 O s
162 2.343319 6 C pz 103 2.177551 4 C py
Vector 87 Occ=0.000000D+00 E= 8.801484D-02
MO Center= 3.1D-01, -1.2D+00, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.458446 14 N s 208 4.543046 9 N s
103 -3.239169 4 C py 295 -2.794759 12 N s
266 -2.604755 11 N s 441 -2.521852 19 O s
15 -2.459801 1 C px 499 -1.992859 21 O s
209 1.982085 9 N px 269 1.820985 11 N pz
Vector 88 Occ=0.000000D+00 E= 9.107709D-02
MO Center= 4.5D-02, -1.7D+00, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.686239 4 C py 266 -4.409593 11 N s
353 -4.223524 14 N s 16 2.948659 1 C py
161 2.883636 6 C py 14 2.810502 1 C s
17 -2.586742 1 C pz 188 -2.579030 8 H s
382 -2.480538 16 H s 45 2.416636 2 C py
Vector 89 Occ=0.000000D+00 E= 9.424861D-02
MO Center= -9.8D-01, 4.8D-01, -1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.278209 10 C s 16 -8.384337 1 C py
382 -5.647005 16 H s 101 -3.721777 4 C s
74 -3.547125 3 C py 15 -3.470499 1 C px
43 3.397735 2 C s 178 -3.000374 7 H s
295 -2.717524 12 N s 239 -2.646720 10 C py
Vector 90 Occ=0.000000D+00 E= 9.781001D-02
MO Center= 1.1D-02, -9.2D-01, -5.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.745620 8 H s 16 -6.248516 1 C py
131 -5.453316 5 C px 266 4.414606 11 N s
73 -4.181853 3 C px 15 -3.715406 1 C px
103 -3.547059 4 C py 178 -3.523241 7 H s
101 -3.354424 4 C s 237 3.232287 10 C s
Vector 91 Occ=0.000000D+00 E= 1.024513D-01
MO Center= -1.6D-01, -3.5D-01, -7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.808777 1 C py 188 4.718415 8 H s
131 -3.976647 5 C px 412 -3.923493 18 O s
355 -3.455327 14 N py 266 -3.290069 11 N s
353 2.684374 14 N s 132 2.344476 5 C py
295 -2.261024 12 N s 538 2.199491 23 O s
Vector 92 Occ=0.000000D+00 E= 1.056408D-01
MO Center= -3.7D-01, -1.4D+00, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.928336 5 C px 73 6.853303 3 C px
160 -6.412703 6 C px 353 5.388760 14 N s
44 -5.351631 2 C px 178 5.073302 7 H s
15 4.774882 1 C px 188 -4.744446 8 H s
295 -4.681417 12 N s 208 -4.619048 9 N s
Vector 93 Occ=0.000000D+00 E= 1.086742D-01
MO Center= -1.6D+00, -9.4D-01, -5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.994536 10 C s 178 6.808342 7 H s
73 6.220935 3 C px 16 4.897638 1 C py
74 4.606442 3 C py 295 3.690090 12 N s
211 3.227524 9 N pz 131 3.058716 5 C px
103 -2.832969 4 C py 208 -2.795468 9 N s
Vector 94 Occ=0.000000D+00 E= 1.172604D-01
MO Center= -3.9D-01, 1.1D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.645496 10 C s 295 -4.747426 12 N s
499 -3.759343 21 O s 162 -3.310412 6 C pz
44 -2.999359 2 C px 268 2.884046 11 N py
17 2.813016 1 C pz 382 -2.676930 16 H s
75 -2.455955 3 C pz 16 -2.376379 1 C py
Vector 95 Occ=0.000000D+00 E= 1.184168D-01
MO Center= -1.8D-01, 1.5D-01, -4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.039521 10 C s 208 -5.897830 9 N s
188 4.634983 8 H s 131 -4.489502 5 C px
14 -3.249354 1 C s 268 -2.722730 11 N py
178 2.665404 7 H s 567 2.338868 24 O s
43 -2.284653 2 C s 160 2.186622 6 C px
Vector 96 Occ=0.000000D+00 E= 1.221018D-01
MO Center= 6.1D-01, -2.8D-02, -6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.665115 9 N s 266 -8.374633 11 N s
268 5.101890 11 N py 353 4.412067 14 N s
211 3.549800 9 N pz 470 3.473518 20 O s
441 -2.910375 19 O s 499 -2.846798 21 O s
16 2.400285 1 C py 101 2.109575 4 C s
Vector 97 Occ=0.000000D+00 E= 1.276660D-01
MO Center= -3.0D-01, 1.2D+00, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.693007 1 C py 266 -5.940127 11 N s
160 -5.529400 6 C px 101 4.278988 4 C s
295 3.840705 12 N s 382 -3.799673 16 H s
208 3.751734 9 N s 353 3.522106 14 N s
211 3.467599 9 N pz 240 -3.282796 10 C pz
Vector 98 Occ=0.000000D+00 E= 1.317177D-01
MO Center= -3.8D-01, 1.6D+00, -8.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.046977 11 N s 237 9.623219 10 C s
208 -8.369769 9 N s 382 6.295071 16 H s
16 -5.838721 1 C py 210 -5.674011 9 N py
392 -5.216921 17 H s 269 -3.727531 11 N pz
162 -3.670062 6 C pz 372 -3.596550 15 H s
Vector 99 Occ=0.000000D+00 E= 1.378839D-01
MO Center= -5.2D-01, 5.1D-01, -4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.785432 1 C py 44 6.730666 2 C px
208 -6.051562 9 N s 295 5.466993 12 N s
162 -5.042704 6 C pz 372 -5.051430 15 H s
238 -4.879553 10 C px 392 4.635683 17 H s
133 4.092577 5 C pz 17 3.568066 1 C pz
Vector 100 Occ=0.000000D+00 E= 1.409605D-01
MO Center= -6.7D-01, -1.1D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.298013 1 C py 208 -9.753699 9 N s
295 9.458685 12 N s 353 9.066191 14 N s
101 7.538026 4 C s 44 7.262613 2 C px
45 -6.712025 2 C py 161 -5.637477 6 C py
132 5.329348 5 C py 43 -5.241365 2 C s
Vector 101 Occ=0.000000D+00 E= 1.443491D-01
MO Center= -2.5D-02, 3.1D-01, 2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.284000 1 C py 101 9.785974 4 C s
237 -9.347744 10 C s 266 -8.127947 11 N s
74 6.850127 3 C py 295 5.893346 12 N s
208 -4.898615 9 N s 538 -4.609245 23 O s
44 4.497270 2 C px 43 -4.419066 2 C s
Vector 102 Occ=0.000000D+00 E= 1.501328D-01
MO Center= -4.2D-02, -1.8D-01, 4.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.639188 1 C py 160 -6.812366 6 C px
131 5.852725 5 C px 266 -5.586517 11 N s
15 5.548258 1 C px 46 -4.792200 2 C pz
353 4.751910 14 N s 101 4.543976 4 C s
412 -4.388505 18 O s 103 4.282123 4 C py
Vector 103 Occ=0.000000D+00 E= 1.523468D-01
MO Center= -2.6D-01, 1.3D+00, -5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.423104 6 C px 372 5.802688 15 H s
15 -5.487822 1 C px 17 5.284633 1 C pz
16 -4.761117 1 C py 240 -4.265727 10 C pz
46 -4.216429 2 C pz 162 -4.101010 6 C pz
392 -4.112256 17 H s 131 -3.700892 5 C px
Vector 104 Occ=0.000000D+00 E= 1.556767D-01
MO Center= 3.8D-01, -6.7D-01, -5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.961981 14 N s 160 -9.162422 6 C px
103 8.541836 4 C py 412 -5.602938 18 O s
132 -4.950229 5 C py 74 -4.551840 3 C py
162 4.350370 6 C pz 131 4.186419 5 C px
295 3.865372 12 N s 441 -3.736784 19 O s
Vector 105 Occ=0.000000D+00 E= 1.611187D-01
MO Center= 4.1D-01, -8.8D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.723025 2 C px 295 11.104781 12 N s
16 9.156261 1 C py 132 8.584594 5 C py
15 -8.139792 1 C px 355 7.747073 14 N py
412 7.239543 18 O s 161 -6.760692 6 C py
73 -5.943885 3 C px 441 -5.775460 19 O s
Vector 106 Occ=0.000000D+00 E= 1.653405D-01
MO Center= -9.6D-01, -3.1D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.779822 14 N s 208 -9.608514 9 N s
17 8.961854 1 C pz 46 -8.497916 2 C pz
266 7.825846 11 N s 160 -7.729171 6 C px
567 -6.535448 24 O s 295 6.348851 12 N s
16 5.410702 1 C py 75 5.390030 3 C pz
Vector 107 Occ=0.000000D+00 E= 1.691004D-01
MO Center= -1.8D-01, -7.1D-01, -4.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.477985 1 C py 74 11.057954 3 C py
353 9.409523 14 N s 103 -9.073830 4 C py
160 -8.333437 6 C px 45 -7.894023 2 C py
266 -7.216226 11 N s 132 7.154685 5 C py
101 6.329149 4 C s 43 -5.717464 2 C s
Vector 108 Occ=0.000000D+00 E= 1.692814D-01
MO Center= -2.4D-01, 2.3D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.703122 12 N s 237 10.553150 10 C s
44 7.250378 2 C px 16 -6.325743 1 C py
45 -5.338476 2 C py 441 5.025058 19 O s
130 -4.831100 5 C s 567 -4.838064 24 O s
160 4.525160 6 C px 538 -4.460349 23 O s
Vector 109 Occ=0.000000D+00 E= 1.768142D-01
MO Center= 2.3D-01, -4.0D-01, 3.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.406453 1 C py 208 -9.120079 9 N s
237 -7.929491 10 C s 470 6.880188 20 O s
74 6.528843 3 C py 103 -5.787450 4 C py
268 5.784298 11 N py 101 5.606632 4 C s
499 -5.583403 21 O s 295 -5.282761 12 N s
Vector 110 Occ=0.000000D+00 E= 1.828980D-01
MO Center= -4.2D-01, 4.8D-03, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.372962 9 N s 44 7.309901 2 C px
266 -7.003518 11 N s 160 5.803669 6 C px
295 5.785610 12 N s 15 -5.506779 1 C px
567 -5.269988 24 O s 17 -5.034703 1 C pz
268 4.927332 11 N py 297 -4.923862 12 N py
Vector 111 Occ=0.000000D+00 E= 1.893728D-01
MO Center= -2.0D-01, -2.5D-01, -7.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.145341 12 N s 44 14.317171 2 C px
160 13.331722 6 C px 266 12.303127 11 N s
353 -11.692289 14 N s 46 -8.872630 2 C pz
412 8.132819 18 O s 17 8.021060 1 C pz
15 -6.911619 1 C px 355 6.546442 14 N py
Vector 112 Occ=0.000000D+00 E= 1.922449D-01
MO Center= -2.7D-02, 2.1D-01, -6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.100435 12 N s 237 -12.581200 10 C s
16 12.152945 1 C py 353 -11.797774 14 N s
44 9.023065 2 C px 101 6.970772 4 C s
45 -6.458524 2 C py 161 6.349321 6 C py
72 5.888057 3 C s 441 5.215372 19 O s
Vector 113 Occ=0.000000D+00 E= 1.982792D-01
MO Center= 7.6D-01, -4.4D-01, -6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.783132 9 N s 266 -10.847774 11 N s
355 6.343965 14 N py 15 -4.813567 1 C px
441 -4.645959 19 O s 161 -4.233071 6 C py
295 -4.198472 12 N s 412 4.194441 18 O s
160 3.956983 6 C px 268 3.757017 11 N py
Vector 114 Occ=0.000000D+00 E= 2.043164D-01
MO Center= -1.2D+00, 2.9D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.695161 9 N s 538 -7.661819 23 O s
266 -6.083656 11 N s 297 5.493386 12 N py
295 4.878331 12 N s 160 -4.252977 6 C px
567 4.031654 24 O s 353 3.577197 14 N s
15 3.308066 1 C px 46 -3.155790 2 C pz
Vector 115 Occ=0.000000D+00 E= 2.060832D-01
MO Center= -2.1D-01, -8.1D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.146805 14 N s 160 -10.038348 6 C px
538 -6.790284 23 O s 295 5.916580 12 N s
297 5.712979 12 N py 103 -5.678670 4 C py
73 -5.411903 3 C px 161 -4.659511 6 C py
45 -4.617824 2 C py 43 -4.590641 2 C s
Vector 116 Occ=0.000000D+00 E= 2.140977D-01
MO Center= 7.8D-01, -1.2D-03, 6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.359311 14 N s 16 -14.435120 1 C py
208 9.781810 9 N s 160 -9.017137 6 C px
237 8.294241 10 C s 101 -7.333557 4 C s
295 7.272586 12 N s 72 -6.297524 3 C s
14 -6.128994 1 C s 17 -5.008594 1 C pz
Vector 117 Occ=0.000000D+00 E= 2.177744D-01
MO Center= 6.2D-01, 9.5D-02, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.188278 1 C py 353 -13.938465 14 N s
237 -13.411456 10 C s 101 9.487461 4 C s
266 -8.882198 11 N s 160 7.566318 6 C px
14 6.000616 1 C s 72 5.972631 3 C s
44 5.626284 2 C px 162 5.504962 6 C pz
Vector 118 Occ=0.000000D+00 E= 2.228751D-01
MO Center= -1.4D-01, -7.3D-01, 1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.546105 2 C pz 208 6.086032 9 N s
17 -5.421589 1 C pz 295 -4.763145 12 N s
188 3.520750 8 H s 266 -3.368906 11 N s
16 -3.254645 1 C py 131 -3.178551 5 C px
298 -2.743516 12 N pz 269 2.616033 11 N pz
Vector 119 Occ=0.000000D+00 E= 2.277958D-01
MO Center= 2.3D-01, 2.7D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.107058 9 N s 266 -15.343500 11 N s
160 7.989914 6 C px 15 -7.098554 1 C px
269 5.852732 11 N pz 73 -5.614885 3 C px
44 5.207837 2 C px 237 -5.093080 10 C s
209 4.504428 9 N px 353 -4.423292 14 N s
Vector 120 Occ=0.000000D+00 E= 2.344344D-01
MO Center= -1.5D-01, 2.7D-01, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.234550 12 N s 44 14.390960 2 C px
16 13.283253 1 C py 353 12.163000 14 N s
17 -8.167524 1 C pz 162 7.731078 6 C pz
45 -7.238893 2 C py 159 -7.127255 6 C s
268 -6.583872 11 N py 266 -6.482545 11 N s
Vector 121 Occ=0.000000D+00 E= 2.385984D-01
MO Center= -1.2D-01, -1.2D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 9.747058 11 N s 208 -6.325208 9 N s
15 6.013154 1 C px 160 -5.107473 6 C px
17 4.439431 1 C pz 44 -4.292186 2 C px
269 -4.216188 11 N pz 159 3.517552 6 C s
240 -3.270570 10 C pz 178 -3.240955 7 H s
Vector 122 Occ=0.000000D+00 E= 2.441208D-01
MO Center= -6.6D-01, -7.4D-01, 9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 5.604965 3 C py 297 5.477645 12 N py
131 5.124471 5 C px 16 4.631219 1 C py
266 -4.494852 11 N s 45 -4.164692 2 C py
72 4.158468 3 C s 538 -4.164752 23 O s
101 4.086116 4 C s 210 4.032214 9 N py
Vector 123 Occ=0.000000D+00 E= 2.483890D-01
MO Center= -8.8D-01, -1.4D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.962067 1 C px 44 -9.207204 2 C px
103 8.642285 4 C py 45 7.994247 2 C py
237 -6.814186 10 C s 160 -5.827425 6 C px
16 5.621328 1 C py 74 -5.529179 3 C py
210 5.442928 9 N py 161 5.384180 6 C py
Vector 124 Occ=0.000000D+00 E= 2.529015D-01
MO Center= -5.0D-01, -1.2D+00, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.114713 4 C py 45 10.694100 2 C py
16 -10.511561 1 C py 74 -10.510798 3 C py
295 -8.188180 12 N s 208 7.652634 9 N s
17 6.952171 1 C pz 132 -6.961448 5 C py
101 -6.791081 4 C s 131 -6.764050 5 C px
Vector 125 Occ=0.000000D+00 E= 2.589894D-01
MO Center= 2.4D-01, -9.4D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.911937 11 N s 132 -9.817033 5 C py
208 -9.670232 9 N s 237 -9.353553 10 C s
161 7.701550 6 C py 17 -7.552453 1 C pz
353 -6.388431 14 N s 103 6.178399 4 C py
159 5.957683 6 C s 74 -5.795439 3 C py
Vector 126 Occ=0.000000D+00 E= 2.609603D-01
MO Center= -6.8D-01, 8.4D-01, -6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 26.590722 10 C s 16 -19.351132 1 C py
101 -10.292983 4 C s 233 6.522737 10 C s
74 -6.377361 3 C py 132 -5.925823 5 C py
160 5.844225 6 C px 266 5.651674 11 N s
353 -5.512760 14 N s 210 -5.461868 9 N py
Vector 127 Occ=0.000000D+00 E= 2.635464D-01
MO Center= 1.3D-01, 2.2D-02, 5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.306358 14 N s 17 5.928817 1 C pz
46 -5.328111 2 C pz 73 -5.011749 3 C px
178 -4.435341 7 H s 15 -4.389600 1 C px
74 -4.129536 3 C py 161 -3.552205 6 C py
412 -3.561401 18 O s 162 -3.028533 6 C pz
Vector 128 Occ=0.000000D+00 E= 2.741618D-01
MO Center= -1.7D-01, -6.0D-01, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 17.342315 1 C pz 162 -12.339147 6 C pz
46 -11.951880 2 C pz 15 7.855049 1 C px
211 -7.055565 9 N pz 266 6.756324 11 N s
353 -6.104271 14 N s 295 5.698916 12 N s
209 -4.134708 9 N px 208 -4.059471 9 N s
Vector 129 Occ=0.000000D+00 E= 2.748905D-01
MO Center= -2.9D-01, -5.7D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.245850 11 N s 16 -8.874841 1 C py
297 -7.359831 12 N py 101 -5.874120 4 C s
17 5.632963 1 C pz 353 5.488914 14 N s
211 -5.459953 9 N pz 15 -5.195042 1 C px
74 -5.141778 3 C py 162 -4.451906 6 C pz
Vector 130 Occ=0.000000D+00 E= 2.798837D-01
MO Center= 6.4D-01, 4.3D-02, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.312047 9 N s 15 9.392987 1 C px
16 -8.023091 1 C py 355 -7.722270 14 N py
353 -7.556741 14 N s 441 7.310827 19 O s
161 7.113581 6 C py 132 -6.959942 5 C py
266 -6.929714 11 N s 412 -4.774356 18 O s
Vector 131 Occ=0.000000D+00 E= 2.862811D-01
MO Center= 5.4D-01, -6.6D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.515334 1 C py 160 -13.717262 6 C px
161 -9.499133 6 C py 132 9.347139 5 C py
353 8.568872 14 N s 15 8.311794 1 C px
43 -8.101424 2 C s 131 8.006770 5 C px
101 7.519594 4 C s 441 -7.440797 19 O s
Vector 132 Occ=0.000000D+00 E= 2.894110D-01
MO Center= -6.3D-01, -2.4D-01, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.797814 1 C py 208 -7.103808 9 N s
237 5.454325 10 C s 266 -5.185668 11 N s
73 -4.877929 3 C px 131 -4.839707 5 C px
101 4.220361 4 C s 233 3.481719 10 C s
178 -3.190263 7 H s 15 3.109371 1 C px
Vector 133 Occ=0.000000D+00 E= 2.920364D-01
MO Center= 3.5D-01, -7.6D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.259428 1 C px 295 9.198732 12 N s
237 -7.260495 10 C s 296 7.122463 12 N px
297 6.814403 12 N py 355 -6.470718 14 N py
131 -6.069832 5 C px 538 -6.081678 23 O s
188 5.668781 8 H s 208 5.570667 9 N s
Vector 134 Occ=0.000000D+00 E= 2.948178D-01
MO Center= -5.0D-02, 1.2D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.081313 1 C py 210 -8.769483 9 N py
353 -8.475825 14 N s 208 -7.342292 9 N s
15 5.473450 1 C px 10 -5.358192 1 C s
268 4.907686 11 N py 295 4.661169 12 N s
17 4.461864 1 C pz 101 4.130346 4 C s
Vector 135 Occ=0.000000D+00 E= 2.998173D-01
MO Center= 2.1D-01, -9.2D-01, 5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.741210 9 N py 208 -7.593062 9 N s
324 -6.546529 13 O s 73 -6.459313 3 C px
178 -5.452500 7 H s 72 4.747225 3 C s
266 4.525959 11 N s 237 -4.496627 10 C s
159 4.293759 6 C s 14 3.884077 1 C s
Vector 136 Occ=0.000000D+00 E= 3.040337D-01
MO Center= 1.3D-01, -1.0D+00, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.032947 1 C px 73 13.834228 3 C px
131 13.072854 5 C px 161 12.617409 6 C py
44 -11.989007 2 C px 353 -11.538994 14 N s
132 -11.238908 5 C py 188 -8.765136 8 H s
160 -7.909568 6 C px 102 -7.829772 4 C px
Vector 137 Occ=0.000000D+00 E= 3.067050D-01
MO Center= 1.1D-01, -6.8D-01, -8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.740596 1 C py 295 12.185400 12 N s
208 -10.630740 9 N s 43 -6.662713 2 C s
353 6.524855 14 N s 101 6.489609 4 C s
45 -6.435204 2 C py 324 -6.256266 13 O s
74 5.714027 3 C py 44 5.603146 2 C px
Vector 138 Occ=0.000000D+00 E= 3.184215D-01
MO Center= -7.1D-01, 3.0D-01, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.665488 1 C py 266 -14.234141 11 N s
208 -11.248233 9 N s 44 10.745074 2 C px
297 -9.317353 12 N py 101 8.467860 4 C s
296 -8.434138 12 N px 567 -7.743050 24 O s
14 6.783999 1 C s 538 6.568807 23 O s
Vector 139 Occ=0.000000D+00 E= 3.257471D-01
MO Center= -3.8D-01, -3.6D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 30.415211 1 C py 208 -23.486793 9 N s
101 13.685070 4 C s 160 -10.069829 6 C px
74 9.324645 3 C py 237 -8.520885 10 C s
353 8.109172 14 N s 43 -8.021359 2 C s
355 -8.048363 14 N py 412 -7.574242 18 O s
Vector 140 Occ=0.000000D+00 E= 3.285265D-01
MO Center= 1.2D-01, 2.3D-01, -3.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.331950 9 N s 266 -13.805998 11 N s
295 -9.939835 12 N s 210 -7.757553 9 N py
237 6.593234 10 C s 268 5.862255 11 N py
324 -5.587231 13 O s 211 5.277327 9 N pz
10 -5.043744 1 C s 44 -4.597369 2 C px
Vector 141 Occ=0.000000D+00 E= 3.343099D-01
MO Center= -1.0D+00, 4.0D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.047509 1 C py 208 -15.352418 9 N s
297 -7.185994 12 N py 538 5.548449 23 O s
101 5.381796 4 C s 266 5.236821 11 N s
269 -5.096071 11 N pz 73 4.169425 3 C px
178 4.024579 7 H s 74 3.865163 3 C py
Vector 142 Occ=0.000000D+00 E= 3.393331D-01
MO Center= -2.6D-01, 1.6D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 37.500142 11 N s 16 -26.441622 1 C py
101 -14.750980 4 C s 211 -10.513459 9 N pz
14 -9.530978 1 C s 44 -8.054557 2 C px
355 7.872228 14 N py 160 7.551776 6 C px
208 -7.030108 9 N s 296 7.039781 12 N px
Vector 143 Occ=0.000000D+00 E= 3.436186D-01
MO Center= 4.5D-02, 1.3D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 46.553357 11 N s 16 -20.128236 1 C py
101 -13.356630 4 C s 210 -13.330561 9 N py
208 -12.778612 9 N s 14 -11.967690 1 C s
211 -10.628071 9 N pz 209 -8.334010 9 N px
160 8.260614 6 C px 269 -6.863502 11 N pz
Vector 144 Occ=0.000000D+00 E= 3.450874D-01
MO Center= 4.6D-01, 8.6D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.105401 10 C s 16 -6.984655 1 C py
297 6.338159 12 N py 161 -5.576604 6 C py
160 -5.294553 6 C px 103 -5.133610 4 C py
131 4.853176 5 C px 567 4.725928 24 O s
102 -3.826064 4 C px 101 -3.555592 4 C s
Vector 145 Occ=0.000000D+00 E= 3.510656D-01
MO Center= -3.9D-01, 1.5D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.058900 11 N s 208 -15.063259 9 N s
103 -9.505615 4 C py 268 -8.184342 11 N py
209 -6.321169 9 N px 211 -5.911063 9 N pz
237 5.667093 10 C s 160 -5.422731 6 C px
470 -5.194348 20 O s 15 5.138664 1 C px
Vector 146 Occ=0.000000D+00 E= 3.612602D-01
MO Center= 6.8D-01, 4.7D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.997397 1 C py 268 11.460966 11 N py
208 -10.457634 9 N s 237 -9.987150 10 C s
210 -8.995846 9 N py 101 7.069427 4 C s
160 -7.036178 6 C px 354 6.531226 14 N px
499 -6.480763 21 O s 295 6.149890 12 N s
Vector 147 Occ=0.000000D+00 E= 3.647490D-01
MO Center= -9.1D-01, 2.5D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.794140 1 C py 266 -14.012144 11 N s
237 -11.142720 10 C s 101 10.368478 4 C s
45 9.025306 2 C py 14 7.835807 1 C s
268 6.003229 11 N py 160 -5.830833 6 C px
72 5.702483 3 C s 296 5.239713 12 N px
Vector 148 Occ=0.000000D+00 E= 3.662297D-01
MO Center= 4.0D-01, 1.2D+00, 8.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 51.431810 9 N s 266 -49.734161 11 N s
269 17.354546 11 N pz 211 14.141788 9 N pz
209 13.019787 9 N px 17 -11.887043 1 C pz
16 -11.497349 1 C py 268 10.906430 11 N py
46 7.121752 2 C pz 296 6.867852 12 N px
Vector 149 Occ=0.000000D+00 E= 3.697787D-01
MO Center= 4.2D-01, 2.6D-01, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 30.961023 11 N s 208 -24.193200 9 N s
16 -14.705440 1 C py 160 -12.419276 6 C px
267 -9.711867 11 N px 237 8.665975 10 C s
44 -8.584165 2 C px 269 -8.561026 11 N pz
15 8.333214 1 C px 354 8.070445 14 N px
Vector 150 Occ=0.000000D+00 E= 3.725652D-01
MO Center= 5.1D-01, 8.0D-03, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.084854 6 C px 16 -11.141458 1 C py
353 -11.105374 14 N s 354 -10.591571 14 N px
237 10.152151 10 C s 412 9.584617 18 O s
15 -7.670665 1 C px 17 7.690182 1 C pz
44 6.933216 2 C px 162 -6.808422 6 C pz
Vector 151 Occ=0.000000D+00 E= 3.803323D-01
MO Center= -4.2D-01, 5.4D-01, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.907165 11 N s 103 -15.267271 4 C py
16 -12.490525 1 C py 45 -10.095194 2 C py
74 10.056710 3 C py 44 9.268362 2 C px
15 -8.296511 1 C px 17 8.273540 1 C pz
101 -7.094809 4 C s 211 -6.796039 9 N pz
Vector 152 Occ=0.000000D+00 E= 3.838259D-01
MO Center= -9.5D-02, 2.8D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.101453 1 C py 208 -15.982358 9 N s
237 -13.944188 10 C s 101 10.089124 4 C s
44 10.012438 2 C px 295 9.841411 12 N s
68 6.485178 3 C s 267 -6.368397 11 N px
567 -5.842270 24 O s 72 5.456908 3 C s
Vector 153 Occ=0.000000D+00 E= 3.886909D-01
MO Center= 3.0D-01, 1.1D+00, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.874153 11 N s 268 -13.362739 11 N py
295 12.640031 12 N s 355 -12.537077 14 N py
470 -12.410759 20 O s 237 10.227742 10 C s
441 9.114440 19 O s 211 -8.310004 9 N pz
412 -8.293576 18 O s 15 7.768106 1 C px
Vector 154 Occ=0.000000D+00 E= 3.949965D-01
MO Center= -3.5D-01, 5.1D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.594132 1 C py 266 -19.839174 11 N s
237 -16.007890 10 C s 295 15.184863 12 N s
44 13.121460 2 C px 101 13.121309 4 C s
209 9.144371 9 N px 74 8.529100 3 C py
72 6.989085 3 C s 131 6.549756 5 C px
Vector 155 Occ=0.000000D+00 E= 3.968776D-01
MO Center= 7.1D-01, 3.2D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.176979 1 C py 160 -11.060507 6 C px
15 10.931510 1 C px 237 -10.443016 10 C s
266 -8.295641 11 N s 101 8.006924 4 C s
353 -7.371382 14 N s 441 6.715960 19 O s
354 6.565322 14 N px 44 -6.425345 2 C px
Vector 156 Occ=0.000000D+00 E= 4.079790D-01
MO Center= 2.2D-01, -2.9D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 18.217510 12 N s 45 -14.875754 2 C py
16 14.380616 1 C py 103 -14.314106 4 C py
74 13.395629 3 C py 161 -12.471778 6 C py
132 11.769733 5 C py 353 11.340357 14 N s
208 -11.148794 9 N s 538 -11.055600 23 O s
Vector 157 Occ=0.000000D+00 E= 4.132196D-01
MO Center= 1.3D-01, 8.9D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.472123 12 N s 499 -8.422759 21 O s
237 -8.337414 10 C s 17 -6.551520 1 C pz
211 6.264386 9 N pz 567 -6.144319 24 O s
266 5.905493 11 N s 353 -5.918015 14 N s
267 5.042882 11 N px 269 -4.814672 11 N pz
Vector 158 Occ=0.000000D+00 E= 4.178263D-01
MO Center= 9.4D-01, 7.8D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 43.908601 11 N s 353 -29.024212 14 N s
470 -15.188541 20 O s 295 -14.715075 12 N s
208 -12.501462 9 N s 16 -12.302991 1 C py
412 11.223738 18 O s 101 -10.704700 4 C s
159 9.175477 6 C s 499 -8.781278 21 O s
Vector 159 Occ=0.000000D+00 E= 4.260094D-01
MO Center= 2.7D-01, -8.4D-02, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 20.492030 14 N s 160 -18.830306 6 C px
16 12.365288 1 C py 15 11.045584 1 C px
74 8.950283 3 C py 237 -8.635609 10 C s
412 -8.346773 18 O s 132 7.904707 5 C py
296 7.679721 12 N px 354 7.689102 14 N px
Vector 160 Occ=0.000000D+00 E= 4.336636D-01
MO Center= -2.1D-01, -2.1D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.541002 9 N s 16 -13.299694 1 C py
295 -12.936800 12 N s 237 10.905245 10 C s
353 10.434776 14 N s 567 10.114947 24 O s
161 -6.863980 6 C py 101 -6.798057 4 C s
44 -6.021472 2 C px 39 5.582314 2 C s
Vector 161 Occ=0.000000D+00 E= 4.405960D-01
MO Center= 3.4D-01, 1.0D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.288028 1 C py 295 -17.636964 12 N s
208 -16.879005 9 N s 101 11.402694 4 C s
269 -8.499465 11 N pz 412 -7.798101 18 O s
538 7.722095 23 O s 470 7.682972 20 O s
68 7.073943 3 C s 14 6.434502 1 C s
Vector 162 Occ=0.000000D+00 E= 4.435511D-01
MO Center= 1.1D-01, 1.9D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.368364 9 N s 16 -10.178190 1 C py
210 9.481655 9 N py 269 9.178701 11 N pz
237 8.875738 10 C s 355 -7.796726 14 N py
268 -6.927548 11 N py 101 -6.834152 4 C s
412 -6.599427 18 O s 44 -6.555189 2 C px
Vector 163 Occ=0.000000D+00 E= 4.516357D-01
MO Center= 2.8D-01, -4.6D-02, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.568653 12 N s 44 11.071943 2 C px
266 10.136739 11 N s 160 9.790317 6 C px
45 -8.256036 2 C py 441 8.285871 19 O s
211 -7.597953 9 N pz 353 -7.279808 14 N s
10 7.225981 1 C s 17 7.050978 1 C pz
Vector 164 Occ=0.000000D+00 E= 4.626636D-01
MO Center= -4.8D-02, -2.0D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.482004 11 N s 295 23.823434 12 N s
353 17.238423 14 N s 45 -8.578582 2 C py
441 -7.786968 19 O s 538 -7.543786 23 O s
412 -7.378139 18 O s 44 7.323022 2 C px
567 -7.153581 24 O s 14 -6.641338 1 C s
Vector 165 Occ=0.000000D+00 E= 4.676720D-01
MO Center= -3.7D-01, -3.7D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.720017 12 N s 16 12.229601 1 C py
208 -10.227853 9 N s 210 -9.815313 9 N py
44 9.290784 2 C px 538 -7.778279 23 O s
45 -7.467616 2 C py 233 6.934527 10 C s
74 6.258027 3 C py 567 -5.996726 24 O s
Vector 166 Occ=0.000000D+00 E= 4.703863D-01
MO Center= -1.3D-01, -8.7D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.286602 12 N s 538 -12.891814 23 O s
353 -12.384931 14 N s 441 7.194959 19 O s
297 6.986159 12 N py 210 6.753148 9 N py
208 6.538518 9 N s 567 5.816994 24 O s
45 -4.966441 2 C py 103 -4.948164 4 C py
Vector 167 Occ=0.000000D+00 E= 4.847623D-01
MO Center= -5.7D-01, 4.4D-02, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 9.935912 23 O s 567 -9.164176 24 O s
499 8.359721 21 O s 470 -8.139112 20 O s
266 7.758193 11 N s 16 -6.293944 1 C py
268 -6.087802 11 N py 297 -5.948029 12 N py
101 -4.044368 4 C s 68 -3.559201 3 C s
Vector 168 Occ=0.000000D+00 E= 4.863351D-01
MO Center= 4.7D-01, -1.0D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 37.450226 11 N s 353 26.175733 14 N s
470 -17.087170 20 O s 268 -13.796482 11 N py
16 -13.705534 1 C py 441 -12.128443 19 O s
101 -11.579362 4 C s 211 -9.093006 9 N pz
14 -8.547083 1 C s 161 -8.295217 6 C py
Vector 169 Occ=0.000000D+00 E= 4.915813D-01
MO Center= -3.9D-02, -7.2D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.545612 11 N s 353 -15.814997 14 N s
16 -14.223253 1 C py 160 11.806278 6 C px
412 10.829921 18 O s 295 -8.551266 12 N s
101 -8.193120 4 C s 355 7.948493 14 N py
354 -6.979144 14 N px 43 6.181786 2 C s
Vector 170 Occ=0.000000D+00 E= 4.934292D-01
MO Center= -1.2D-01, -7.1D-01, -9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 16.188870 18 O s 297 12.864518 12 N py
538 -12.176667 23 O s 266 -11.548299 11 N s
355 11.494931 14 N py 441 -10.302012 19 O s
567 9.850243 24 O s 353 -9.521233 14 N s
160 9.402899 6 C px 45 -7.937282 2 C py
Vector 171 Occ=0.000000D+00 E= 5.011406D-01
MO Center= -6.7D-01, 4.4D-01, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 18.006143 12 N s 16 11.349300 1 C py
44 9.644512 2 C px 353 -8.891165 14 N s
538 -8.679937 23 O s 155 8.596805 6 C s
237 -8.127430 10 C s 499 6.788766 21 O s
412 6.442914 18 O s 101 6.385586 4 C s
center of mass
--------------
x = 0.01847793 y = 0.01655651 z = 0.03875465
moments of inertia (a.u.)
------------------
3934.534730732370 -284.213438178380 398.699658290241
-284.213438178380 3728.271892418519 -562.573755051407
398.699658290241 -562.573755051407 6518.060032359288
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.517682 -0.258841 -0.258841 0.000000
1 0 1 0 -2.470226 -1.235113 -1.235113 0.000000
1 0 0 1 -1.593206 -0.796603 -0.796603 0.000000
2 2 0 0 -91.886785 -845.646048 -845.646048 1599.405310
2 1 1 0 -6.770694 -69.599654 -69.599654 132.428614
2 1 0 1 1.759932 99.834090 99.834090 -197.908248
2 0 2 0 -68.244915 -924.478029 -924.478029 1780.711144
2 0 1 1 -3.720406 -138.220517 -138.220517 272.720629
2 0 0 2 -76.999489 -188.172112 -188.172112 299.344735
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.198563 0.107368 -0.263430 -0.009276 -0.013190 -0.009553
2 C -2.595473 -1.096728 0.115177 -0.047485 0.025637 0.015899
3 C -2.751469 -3.745009 -0.098268 0.011404 -0.006175 -0.002025
4 C -0.634013 -5.199531 -0.635649 -0.023067 -0.002505 0.003970
5 C 1.704656 -4.044398 -0.989803 -0.007485 -0.014581 0.000655
6 C 1.978382 -1.402221 -0.830064 0.048791 0.021052 -0.011541
7 H -4.538923 -4.700284 0.185664 -0.000498 -0.004003 0.000151
8 H 3.322015 -5.221017 -1.422512 -0.001407 -0.004786 -0.000538
9 N 0.027467 2.799944 -0.093052 0.009016 0.017724 0.007144
10 C -1.101871 4.382079 -2.039678 0.000691 -0.024615 0.006544
11 N 1.402791 3.894605 1.851911 0.004486 -0.004611 -0.003042
12 N -4.841091 0.287402 0.777110 0.006422 -0.001229 -0.015133
13 O -0.866940 -7.732746 -0.808823 0.023127 0.012102 -0.003295
14 N 4.427222 -0.315855 -1.311113 -0.007461 -0.006004 0.009384
15 H -2.447696 5.745308 -1.185881 -0.008647 0.009729 0.006350
16 H -2.117277 3.224263 -3.468670 -0.009378 -0.004413 -0.014723
17 H 0.403882 5.462587 -3.023034 0.008463 0.006805 -0.005247
18 O 6.200824 -1.657240 -1.700415 -0.027165 0.061230 0.001399
19 O 4.697982 1.915325 -1.478675 0.017266 -0.058561 -0.002477
20 O 2.293419 2.610518 3.481969 -0.009114 0.061836 -0.020284
21 O 1.640764 6.137105 1.956337 0.014240 -0.049713 0.032642
22 H 0.563431 -8.811043 -1.179474 -0.002908 -0.018743 -0.001254
23 O -4.739631 2.470791 1.322353 -0.027496 -0.057556 -0.004714
24 O -6.815174 -0.790233 0.973528 0.037480 0.054570 0.009687
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 56.71 |
----------------------------------------
| WALL | 0.04 | 64.00 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -1015.89338164 0.0D+00 0.05816 0.01533 0.00000 0.00000 1216.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.43351 0.01406
2 Stretch 1 6 1.43357 0.01379
3 Stretch 1 9 1.43270 0.01408
4 Stretch 2 3 1.40838 0.01918
5 Stretch 2 12 1.43920 -0.01816
6 Stretch 3 4 1.38883 0.00879
7 Stretch 3 7 1.08296 0.00232
8 Stretch 4 5 1.39297 0.00585
9 Stretch 4 13 1.34929 0.00506
10 Stretch 5 6 1.40820 0.02024
11 Stretch 5 8 1.08288 0.00175
12 Stretch 6 14 1.44034 -0.01842
13 Stretch 9 10 1.45576 0.00146
14 Stretch 9 11 1.38728 0.01509
15 Stretch 10 15 1.10984 0.01446
16 Stretch 10 16 1.11173 0.01698
17 Stretch 10 17 1.11024 0.01204
18 Stretch 11 20 1.19496 -0.05340
19 Stretch 11 21 1.19462 -0.04637
20 Stretch 12 23 1.19209 -0.05816
21 Stretch 12 24 1.19468 -0.05798
22 Stretch 13 22 0.96798 0.00903
23 Stretch 14 18 1.19464 -0.05796
24 Stretch 14 19 1.19265 -0.05572
25 Bend 1 2 3 118.87788 -0.00799
26 Bend 1 2 12 122.57353 -0.00344
27 Bend 1 6 5 118.89254 -0.00673
28 Bend 1 6 14 122.51613 -0.00490
29 Bend 1 9 10 119.54862 -0.01118
30 Bend 1 9 11 120.38154 0.00568
31 Bend 2 1 6 119.50931 0.00586
32 Bend 2 1 9 120.47269 -0.00202
33 Bend 2 3 4 121.37239 0.00326
34 Bend 2 3 7 120.30108 0.00014
35 Bend 2 12 23 120.99635 0.00757
36 Bend 2 12 24 120.01541 0.01556
37 Bend 3 2 12 118.52439 0.01144
38 Bend 3 4 5 120.07571 0.00318
39 Bend 3 4 13 119.39377 0.00459
40 Bend 4 3 7 118.31956 -0.00340
41 Bend 4 5 6 121.26612 0.00243
42 Bend 4 5 8 118.57605 -0.00374
43 Bend 4 13 22 121.86905 0.01619
44 Bend 5 4 13 120.53051 -0.00777
45 Bend 5 6 14 118.56948 0.01163
46 Bend 6 1 9 120.01707 -0.00384
47 Bend 6 5 8 120.15152 0.00132
48 Bend 6 14 18 120.01035 0.01650
49 Bend 6 14 19 121.08784 0.00661
50 Bend 9 10 15 110.43773 -0.00133
51 Bend 9 10 16 111.27068 0.00516
52 Bend 9 10 17 109.46428 -0.00080
53 Bend 9 11 20 120.33269 0.01458
54 Bend 9 11 21 120.29170 0.01644
55 Bend 10 9 11 120.01336 0.00552
56 Bend 15 10 16 108.96414 -0.00132
57 Bend 15 10 17 108.45724 -0.00029
58 Bend 16 10 17 108.17395 -0.00156
59 Bend 18 14 19 118.75166 -0.02322
60 Bend 20 11 21 119.33407 -0.03107
61 Bend 23 12 24 118.74834 -0.02344
62 Torsion 1 2 3 4 0.75798 -0.00052
63 Torsion 1 2 3 7 179.78155 -0.00018
64 Torsion 1 2 12 23 -8.68045 -0.00212
65 Torsion 1 2 12 24 177.01701 0.00283
66 Torsion 1 6 5 4 0.69857 -0.00043
67 Torsion 1 6 5 8 179.77111 -0.00019
68 Torsion 1 6 14 18 177.75337 0.00182
69 Torsion 1 6 14 19 -6.75635 -0.00069
70 Torsion 1 9 10 15 123.19270 0.00052
71 Torsion 1 9 10 16 2.04615 -0.00037
72 Torsion 1 9 10 17 -117.46384 -0.00116
73 Torsion 1 9 11 20 -4.18723 -0.00092
74 Torsion 1 9 11 21 178.17251 0.00109
75 Torsion 2 1 6 5 -0.27308 0.00027
76 Torsion 2 1 6 14 178.00137 0.00080
77 Torsion 2 1 9 10 -69.80768 0.00169
78 Torsion 2 1 9 11 112.92472 0.00116
79 Torsion 2 3 4 5 -0.35024 0.00029
80 Torsion 2 3 4 13 179.62070 0.00027
81 Torsion 3 2 1 6 -0.43619 0.00028
82 Torsion 3 2 1 9 179.21298 0.00018
83 Torsion 3 2 12 23 169.50856 -0.00205
84 Torsion 3 2 12 24 -4.79398 0.00290
85 Torsion 3 4 5 6 -0.39685 0.00014
86 Torsion 3 4 5 8 -179.48363 -0.00014
87 Torsion 3 4 13 22 -179.97779 -0.00008
88 Torsion 4 3 2 12 -177.49920 -0.00065
89 Torsion 4 5 6 14 -177.64467 -0.00067
90 Torsion 5 4 3 7 -179.39259 -0.00007
91 Torsion 5 4 13 22 -0.00698 -0.00009
92 Torsion 5 6 1 9 -179.92388 0.00036
93 Torsion 5 6 14 18 -3.96685 0.00205
94 Torsion 5 6 14 19 171.52344 -0.00046
95 Torsion 6 1 2 12 177.74669 0.00069
96 Torsion 6 1 9 10 109.83971 0.00163
97 Torsion 6 1 9 11 -67.42789 0.00110
98 Torsion 6 5 4 13 179.63254 0.00015
99 Torsion 7 3 2 12 1.52437 -0.00031
100 Torsion 7 3 4 13 0.57835 -0.00009
101 Torsion 8 5 4 13 0.54576 -0.00013
102 Torsion 8 5 6 14 1.42787 -0.00043
103 Torsion 9 1 2 12 -2.60414 0.00059
104 Torsion 9 1 6 14 -1.64942 0.00089
105 Torsion 10 9 11 20 178.55789 -0.00100
106 Torsion 10 9 11 21 0.91763 0.00101
107 Torsion 11 9 10 15 -59.52949 0.00106
108 Torsion 11 9 10 16 179.32396 0.00017
109 Torsion 11 9 10 17 59.81397 -0.00062
Restricting large step in mode 33 eval= 6.3D-02 step= 6.1D-01 new= 3.0D-01
Restricting large step in mode 34 eval= 6.3D-02 step= 4.5D-01 new= 3.0D-01
Restricting large step in mode 35 eval= 6.3D-02 step= 4.5D-01 new= 3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.51837E-07
Largest S eigenvalue : 4.19246E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.52D-07 4.20D-07 4.52D-07 1.72D-06 3.01D-06 4.19D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 1195.7
Time prior to 1st pass: 1195.7
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.8378786917 -2.43D+03 2.61D-03 7.27D-01 1220.7
d= 0,ls=0.0,diis 2 -1015.9142883828 -7.64D-02 4.85D-04 3.43D-02 1242.3
d= 0,ls=0.0,diis 3 -1015.9088920422 5.40D-03 3.72D-04 9.40D-02 1263.6
d= 0,ls=0.0,diis 4 -1015.9165218641 -7.63D-03 1.56D-04 1.22D-02 1285.1
d= 0,ls=0.0,diis 5 -1015.9175036860 -9.82D-04 5.27D-05 1.89D-03 1306.5
d= 0,ls=0.0,diis 6 -1015.9176692732 -1.66D-04 2.03D-05 1.84D-04 1328.0
d= 0,ls=0.0,diis 7 -1015.9176835798 -1.43D-05 8.96D-06 3.75D-05 1349.5
d= 0,ls=0.0,diis 8 -1015.9176865657 -2.99D-06 3.83D-06 6.11D-06 1371.2
d= 0,ls=0.0,diis 9 -1015.9176871049 -5.39D-07 1.17D-06 4.42D-07 1392.7
Total DFT energy = -1015.917687104860
One electron energy = -4205.347175721864
Coulomb energy = 1898.734908413020
Exchange-Corr. energy = -127.756165826325
Nuclear repulsion energy = 1418.450746030310
Numeric. integr. density = 132.000002898323
Total iterative time = 197.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023886D+01
MO Center= -5.6D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565245 10 C s 225 0.452891 10 C s
Vector 19 Occ=2.000000D+00 E=-1.249310D+00
MO Center= 2.1D-01, 6.4D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.237559 14 N s 287 0.231226 12 N s
258 0.226040 11 N s 433 0.160243 19 O s
404 0.154521 18 O s 530 0.153473 23 O s
559 0.150971 24 O s
Vector 20 Occ=2.000000D+00 E=-1.247898D+00
MO Center= -9.0D-01, 1.5D-01, 9.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.313482 12 N s 345 -0.226173 14 N s
530 0.210608 23 O s 559 0.210174 24 O s
433 -0.152366 19 O s
Vector 21 Occ=2.000000D+00 E=-1.244312D+00
MO Center= 1.2D+00, 1.3D+00, 4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.329681 11 N s 345 -0.221130 14 N s
491 0.200265 21 O s 462 0.189221 20 O s
404 -0.152290 18 O s
Vector 22 Occ=2.000000D+00 E=-1.133500D+00
MO Center= -3.4D-01, -3.8D+00, -3.8D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504002 13 O s 320 0.354028 13 O s
312 -0.171495 13 O s
Vector 23 Occ=2.000000D+00 E=-1.084316D+00
MO Center= -2.7D+00, 2.1D-01, 4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 0.352819 23 O s 559 -0.349339 24 O s
534 0.268662 23 O s 563 -0.260920 24 O s
289 0.180722 12 N py
Vector 24 Occ=2.000000D+00 E=-1.083344D+00
MO Center= 2.5D+00, -1.1D-01, -7.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.353496 19 O s 404 -0.348345 18 O s
437 0.266702 19 O s 408 -0.262091 18 O s
347 0.194176 14 N py
Vector 25 Occ=2.000000D+00 E=-1.064431D+00
MO Center= 8.7D-01, 2.1D+00, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.354225 21 O s 462 -0.349434 20 O s
466 -0.256533 20 O s 495 0.255677 21 O s
260 0.195797 11 N py
Vector 26 Occ=2.000000D+00 E=-1.019173D+00
MO Center= 1.3D-01, 1.3D+00, 1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.403729 9 N s 204 0.233812 9 N s
6 0.168980 1 C s 462 -0.165281 20 O s
208 -0.157334 9 N s
Vector 27 Occ=2.000000D+00 E=-9.416540D-01
MO Center= -1.6D-01, -8.3D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.219061 2 C s 151 0.213942 6 C s
64 0.182668 3 C s 122 0.181164 5 C s
Vector 28 Occ=2.000000D+00 E=-8.782548D-01
MO Center= -1.5D-01, -7.3D-01, -2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.260595 6 C s 35 -0.257284 2 C s
122 0.158262 5 C s 64 -0.152886 3 C s
Vector 29 Occ=2.000000D+00 E=-8.365012D-01
MO Center= -2.3D-01, -1.3D+00, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.279646 4 C s 64 0.178258 3 C s
6 -0.175618 1 C s 122 0.160200 5 C s
Vector 30 Occ=2.000000D+00 E=-7.808601D-01
MO Center= -5.6D-02, 7.1D-01, 1.9D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.207167 1 C s 258 -0.182980 11 N s
Vector 31 Occ=2.000000D+00 E=-7.756268D-01
MO Center= -2.4D-01, 1.4D+00, -5.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.342918 10 C s 6 -0.167208 1 C s
Vector 32 Occ=2.000000D+00 E=-7.568331D-01
MO Center= 5.4D-02, -1.5D+00, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.285015 5 C s 64 -0.251897 3 C s
345 -0.170856 14 N s
Vector 33 Occ=2.000000D+00 E=-7.030065D-01
MO Center= -4.7D-01, -1.1D+00, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.208662 4 C s 318 0.160737 13 O py
Vector 34 Occ=2.000000D+00 E=-6.534551D-01
MO Center= -2.2D-01, -6.6D-01, -2.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.158626 12 N s 151 0.156484 6 C s
Vector 35 Occ=2.000000D+00 E=-6.398865D-01
MO Center= 4.7D-01, -3.9D-01, -2.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219437 14 N s 437 -0.174532 19 O s
433 -0.165691 19 O s 408 -0.164792 18 O s
404 -0.154833 18 O s
Vector 36 Occ=2.000000D+00 E=-6.192925D-01
MO Center= -6.9D-01, -1.0D+00, -8.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.183040 24 O s 287 -0.176420 12 N s
16 0.168437 1 C py 559 0.161280 24 O s
534 0.154325 23 O s
Vector 37 Occ=2.000000D+00 E=-5.896701D-01
MO Center= -5.7D-02, -3.9D-01, -1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.152831 6 C py
Vector 38 Occ=2.000000D+00 E=-5.863133D-01
MO Center= 7.1D-01, 1.6D+00, 9.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.352348 9 N s 466 -0.261271 20 O s
462 -0.241732 20 O s 258 0.238179 11 N s
495 -0.216215 21 O s 266 -0.206388 11 N s
491 -0.198368 21 O s 262 0.166813 11 N s
Vector 39 Occ=2.000000D+00 E=-5.762174D-01
MO Center= 5.7D-01, -2.9D-01, -2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 0.165111 14 N px
Vector 40 Occ=2.000000D+00 E=-5.667037D-01
MO Center= -1.6D+00, 1.6D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.278914 12 N pz 286 0.183293 12 N pz
294 0.179579 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.642260D-01
MO Center= 1.2D+00, 3.6D-02, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.229276 14 N pz 344 0.150266 14 N pz
352 0.150190 14 N pz
Vector 42 Occ=2.000000D+00 E=-5.605288D-01
MO Center= 2.7D-01, 8.7D-01, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.172819 11 N px 208 0.162263 9 N s
Vector 43 Occ=2.000000D+00 E=-5.576528D-01
MO Center= -1.7D+00, -6.2D-01, 1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237631 24 O s 559 0.197348 24 O s
288 0.184959 12 N px
Vector 44 Occ=2.000000D+00 E=-5.541652D-01
MO Center= 7.7D-01, 1.4D+00, -1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.172352 21 O s
Vector 45 Occ=2.000000D+00 E=-5.465280D-01
MO Center= 3.7D-01, -3.3D-01, -2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.207216 19 O s 347 -0.175508 14 N py
435 0.172601 19 O py 433 0.161690 19 O s
534 0.152101 23 O s
Vector 46 Occ=2.000000D+00 E=-5.283768D-01
MO Center= 4.5D-01, -1.8D-01, -3.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.152912 19 O s
Vector 47 Occ=2.000000D+00 E=-5.121043D-01
MO Center= 2.1D-02, 7.2D-01, 5.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.186811 20 O s 495 -0.174768 21 O s
260 0.158580 11 N py 493 -0.153704 21 O py
Vector 48 Occ=2.000000D+00 E=-4.843789D-01
MO Center= -5.1D-01, -3.5D-01, -2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.152542 3 C py
Vector 49 Occ=2.000000D+00 E=-4.806298D-01
MO Center= -3.4D-01, -2.5D+00, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.247370 13 O pz 323 0.213702 13 O pz
96 0.203997 4 C pz 315 0.168405 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.655875D-01
MO Center= -5.2D-02, -5.5D-01, -3.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.152157 10 C px
Vector 51 Occ=2.000000D+00 E=-4.560135D-01
MO Center= -3.9D-01, 7.6D-01, -5.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.162593 10 C px 370 -0.154111 15 H s
Vector 52 Occ=2.000000D+00 E=-4.460769D-01
MO Center= -4.6D-01, 1.9D+00, -1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222270 10 C py 380 -0.218024 16 H s
227 0.158696 10 C py 235 0.150852 10 C py
379 -0.150256 16 H s
Vector 53 Occ=2.000000D+00 E=-4.323233D-01
MO Center= -4.2D-01, -3.1D+00, -3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.256035 13 O px 320 -0.213481 13 O s
321 0.204578 13 O px 98 -0.196562 4 C px
313 0.179653 13 O px 94 -0.174197 4 C px
Vector 54 Occ=2.000000D+00 E=-4.126030D-01
MO Center= -2.4D-01, -1.2D+00, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.219970 13 O pz 323 0.195876 13 O pz
9 -0.178150 1 C pz 154 -0.154571 6 C pz
315 0.150122 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.572041D-01
MO Center= -1.4D+00, 8.9D-02, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.233994 23 O px 535 0.219592 23 O px
295 -0.178681 12 N s 560 0.179285 24 O px
527 0.164176 23 O px 564 0.157702 24 O px
Vector 56 Occ=2.000000D+00 E=-3.554927D-01
MO Center= -3.1D-01, 3.1D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.209745 19 O px 533 0.197573 23 O pz
438 0.196262 19 O px 562 -0.191086 24 O pz
537 0.179039 23 O pz 16 0.176823 1 C py
566 -0.174979 24 O pz 160 -0.159749 6 C px
Vector 57 Occ=2.000000D+00 E=-3.533135D-01
MO Center= 1.5D+00, 8.2D-02, -5.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.255076 19 O pz 266 0.249578 11 N s
407 -0.244010 18 O pz 440 0.232809 19 O pz
411 -0.223804 18 O pz 432 0.175342 19 O pz
403 -0.168284 18 O pz
Vector 58 Occ=2.000000D+00 E=-3.518494D-01
MO Center= -2.0D-01, 3.6D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.198847 23 O pz 537 0.181840 23 O pz
436 0.180409 19 O pz 440 0.165029 19 O pz
Vector 59 Occ=2.000000D+00 E=-3.436849D-01
MO Center= 5.7D-01, 1.3D+00, 7.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.299407 9 N s 494 0.178934 21 O pz
465 0.174487 20 O pz 498 0.164341 21 O pz
469 0.153350 20 O pz 492 0.153392 21 O px
Vector 60 Occ=2.000000D+00 E=-3.394813D-01
MO Center= -1.2D-01, 6.2D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.247597 9 N s 16 -0.215059 1 C py
531 -0.205047 23 O px 535 -0.192985 23 O px
434 0.186996 19 O px 438 0.178808 19 O px
561 -0.175663 24 O py 297 0.170702 12 N py
355 0.157629 14 N py 565 -0.154173 24 O py
Vector 61 Occ=2.000000D+00 E=-3.347700D-01
MO Center= 9.0D-01, -3.5D-01, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.220964 18 O py 410 0.201005 18 O py
405 0.189054 18 O px 409 0.184305 18 O px
16 -0.168741 1 C py 561 -0.167492 24 O py
402 0.155037 18 O py 565 -0.154916 24 O py
Vector 62 Occ=2.000000D+00 E=-3.330538D-01
MO Center= -9.0D-01, -4.7D-01, 9.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.165278 2 C pz 562 0.165662 24 O pz
154 0.157633 6 C pz 566 0.152980 24 O pz
Vector 63 Occ=2.000000D+00 E=-3.235350D-01
MO Center= 9.1D-01, 1.8D+00, 1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
492 0.268435 21 O px 463 -0.257329 20 O px
496 0.243899 21 O px 467 -0.237068 20 O px
488 0.184789 21 O px 459 -0.177377 20 O px
Vector 64 Occ=2.000000D+00 E=-3.183804D-01
MO Center= 4.0D-01, 2.3D-01, 5.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.188833 20 O py 468 0.169092 20 O py
494 -0.165335 21 O pz 469 0.160137 20 O pz
498 -0.152781 21 O pz 465 0.151358 20 O pz
Vector 65 Occ=2.000000D+00 E=-3.020370D-01
MO Center= 4.2D-01, 1.5D+00, 5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.216022 21 O pz 498 0.203360 21 O pz
201 0.190542 9 N px 464 -0.182789 20 O py
205 0.178995 9 N px 468 -0.163744 20 O py
463 -0.153900 20 O px
Vector 66 Occ=2.000000D+00 E=-2.851759D-01
MO Center= 1.3D-02, -9.2D-02, 3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.189910 9 N px 201 0.187293 9 N px
319 0.153127 13 O pz
Vector 67 Occ=0.000000D+00 E=-1.483191D-01
MO Center= -4.4D-01, -6.4D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.213794 12 N pz 129 0.200310 5 C pz
71 -0.198952 3 C pz 208 0.195723 9 N s
290 0.194085 12 N pz 352 -0.183123 14 N pz
537 -0.177224 23 O pz 67 -0.166598 3 C pz
133 0.166211 5 C pz 348 -0.166307 14 N pz
Vector 68 Occ=0.000000D+00 E=-1.429141D-01
MO Center= 1.6D-01, -1.4D-02, -2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.233186 1 C pz 352 -0.231702 14 N pz
348 -0.210545 14 N pz 294 -0.203078 12 N pz
411 0.187474 18 O pz 290 -0.184782 12 N pz
9 0.182639 1 C pz 440 0.179782 19 O pz
17 0.174931 1 C pz 266 -0.175214 11 N s
Vector 69 Occ=0.000000D+00 E=-7.333461D-02
MO Center= 5.6D-01, 1.6D+00, 7.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.342576 11 N px 259 0.299172 11 N px
266 0.283892 11 N s 16 -0.282366 1 C py
265 -0.215636 11 N pz 496 -0.215357 21 O px
467 -0.206395 20 O px 255 0.201273 11 N px
353 0.192207 14 N s 17 0.189876 1 C pz
Vector 70 Occ=0.000000D+00 E=-5.480757D-02
MO Center= -6.3D-02, -7.8D-01, -8.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.764600 11 N s 100 -0.384204 4 C pz
208 -0.331262 9 N s 104 -0.281353 4 C pz
17 -0.275643 1 C pz 13 -0.271739 1 C pz
237 -0.270966 10 C s 96 -0.256626 4 C pz
133 0.240533 5 C pz 9 -0.187742 1 C pz
Vector 71 Occ=0.000000D+00 E=-4.461319D-02
MO Center= -1.2D-01, -8.1D-01, -2.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.514877 6 C pz 133 -0.420928 5 C pz
46 -0.377508 2 C pz 158 0.315650 6 C pz
42 -0.310499 2 C pz 75 0.309801 3 C pz
208 -0.281250 9 N s 129 -0.244763 5 C pz
71 0.241116 3 C pz 352 -0.235521 14 N pz
Vector 72 Occ=0.000000D+00 E=-3.947574D-02
MO Center= 8.7D-01, -4.5D+00, -7.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.255103 8 H s 518 1.070839 22 H s
131 -0.785356 5 C px 517 0.640677 22 H s
178 0.525270 7 H s 160 0.522523 6 C px
103 0.478314 4 C py 237 -0.460895 10 C s
97 -0.454163 4 C s 295 -0.425949 12 N s
Vector 73 Occ=0.000000D+00 E=-1.608346D-02
MO Center= -1.1D+00, 4.1D-01, -1.9D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.196426 10 C s 382 -2.227614 16 H s
353 1.400683 14 N s 178 -1.223759 7 H s
74 -1.152016 3 C py 233 0.988145 10 C s
73 -0.874617 3 C px 103 0.770317 4 C py
16 -0.712809 1 C py 101 -0.688837 4 C s
Vector 74 Occ=0.000000D+00 E= 3.832615D-03
MO Center= -5.8D-01, -1.3D+00, -7.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.634919 7 H s 73 3.203462 3 C px
188 -2.821694 8 H s 237 2.603940 10 C s
131 2.347712 5 C px 44 -1.808290 2 C px
74 1.591004 3 C py 15 1.522785 1 C px
16 1.342191 1 C py 160 -1.331869 6 C px
Vector 75 Occ=0.000000D+00 E= 7.701409D-03
MO Center= -1.6D+00, -4.9D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.991868 7 H s 237 -2.696765 10 C s
73 2.115441 3 C px 353 1.925582 14 N s
160 -1.700456 6 C px 131 1.520474 5 C px
15 1.427546 1 C px 372 1.144128 15 H s
72 -1.073278 3 C s 44 -1.044749 2 C px
Vector 76 Occ=0.000000D+00 E= 1.191549D-02
MO Center= 6.7D-01, -1.3D+00, -9.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.539028 10 C s 188 4.110327 8 H s
131 -2.823055 5 C px 160 2.262158 6 C px
518 -1.722074 22 H s 103 -1.587063 4 C py
132 1.409206 5 C py 15 -1.328265 1 C px
353 -1.199586 14 N s 16 -1.161034 1 C py
Vector 77 Occ=0.000000D+00 E= 2.528432D-02
MO Center= -4.5D-01, 9.2D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.415935 16 H s 295 3.297806 12 N s
208 -2.168638 9 N s 372 -2.048695 15 H s
15 1.818859 1 C px 392 -1.584828 17 H s
45 -1.544758 2 C py 237 1.495436 10 C s
160 -1.458322 6 C px 17 1.440031 1 C pz
Vector 78 Occ=0.000000D+00 E= 3.115323D-02
MO Center= -5.3D-01, 6.3D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.399332 2 C px 295 3.106241 12 N s
392 2.736565 17 H s 353 -2.178247 14 N s
178 2.030377 7 H s 16 1.946782 1 C py
160 1.872573 6 C px 45 -1.785970 2 C py
372 -1.696535 15 H s 188 -1.401289 8 H s
Vector 79 Occ=0.000000D+00 E= 3.920332D-02
MO Center= -3.7D-01, -5.1D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.365695 15 H s 16 -1.916765 1 C py
237 1.686774 10 C s 266 1.429286 11 N s
392 -1.379268 17 H s 133 -1.131989 5 C pz
238 1.068414 10 C px 382 -1.073057 16 H s
499 -0.925388 21 O s 295 -0.901969 12 N s
Vector 80 Occ=0.000000D+00 E= 4.882837D-02
MO Center= -3.7D-01, 5.5D-02, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.329239 10 C s 103 4.307407 4 C py
16 -3.280268 1 C py 44 -2.630061 2 C px
132 -2.619588 5 C py 101 -2.464239 4 C s
45 2.283812 2 C py 74 -2.218721 3 C py
518 2.171081 22 H s 353 2.070713 14 N s
Vector 81 Occ=0.000000D+00 E= 5.641535D-02
MO Center= -5.4D-02, -4.0D-01, -9.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.187142 6 C px 392 -3.115728 17 H s
372 3.009075 15 H s 295 2.915158 12 N s
15 -2.711514 1 C px 44 2.661237 2 C px
162 -2.536852 6 C pz 237 2.548302 10 C s
16 -2.270459 1 C py 208 2.091830 9 N s
Vector 82 Occ=0.000000D+00 E= 5.909502D-02
MO Center= 4.8D-01, -1.6D+00, -7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.303408 1 C py 188 4.959705 8 H s
237 -4.297915 10 C s 178 3.241728 7 H s
132 2.721930 5 C py 43 -2.367930 2 C s
159 -2.213005 6 C s 266 -1.989636 11 N s
353 1.762994 14 N s 131 -1.581773 5 C px
Vector 83 Occ=0.000000D+00 E= 6.802734D-02
MO Center= 3.5D-01, -1.2D+00, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.879213 1 C py 160 2.484653 6 C px
208 2.234786 9 N s 372 -2.161378 15 H s
132 2.148809 5 C py 382 2.121274 16 H s
15 -1.982092 1 C px 518 1.808274 22 H s
355 1.733988 14 N py 46 1.697688 2 C pz
Vector 84 Occ=0.000000D+00 E= 6.853030D-02
MO Center= -5.3D-01, -1.1D+00, 9.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.122668 1 C py 237 -2.640210 10 C s
103 2.480226 4 C py 266 -2.452709 11 N s
295 -2.416010 12 N s 45 1.939699 2 C py
44 -1.899638 2 C px 240 -1.640907 10 C pz
132 1.628216 5 C py 518 1.617858 22 H s
Vector 85 Occ=0.000000D+00 E= 7.768949D-02
MO Center= -7.4D-02, -7.3D-01, -6.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.510237 8 H s 266 -3.195382 11 N s
132 2.978266 5 C py 44 -2.824331 2 C px
161 -2.434988 6 C py 295 -2.434032 12 N s
382 -2.408996 16 H s 392 2.238985 17 H s
178 -2.212460 7 H s 131 -1.999434 5 C px
Vector 86 Occ=0.000000D+00 E= 8.197269D-02
MO Center= -5.5D-01, -6.9D-01, -5.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.154176 14 N s 16 3.893140 1 C py
15 -3.261765 1 C px 160 -2.791947 6 C px
208 -2.802459 9 N s 161 -2.658521 6 C py
295 -2.658128 12 N s 73 -2.642706 3 C px
178 -2.615699 7 H s 188 2.398237 8 H s
Vector 87 Occ=0.000000D+00 E= 8.808380D-02
MO Center= 1.3D-01, -1.2D+00, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.104758 14 N s 208 3.733083 9 N s
103 -3.041152 4 C py 266 -2.952939 11 N s
295 -2.910600 12 N s 441 -2.857813 19 O s
237 -2.761837 10 C s 16 2.663521 1 C py
160 -1.892046 6 C px 74 1.873227 3 C py
Vector 88 Occ=0.000000D+00 E= 9.317209D-02
MO Center= -2.5D-01, -1.4D+00, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.182547 10 C s 16 -7.488266 1 C py
266 4.830583 11 N s 353 4.670907 14 N s
103 -4.613295 4 C py 101 -2.789448 4 C s
14 -2.738078 1 C s 161 -2.739969 6 C py
239 -2.530214 10 C py 210 -2.516962 9 N py
Vector 89 Occ=0.000000D+00 E= 9.533858D-02
MO Center= -1.0D+00, -8.2D-01, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.564695 10 C s 16 -6.701859 1 C py
73 -5.616489 3 C px 15 -5.528914 1 C px
178 -5.346045 7 H s 74 -3.981592 3 C py
131 -3.530881 5 C px 160 3.383528 6 C px
382 -3.274134 16 H s 44 3.172309 2 C px
Vector 90 Occ=0.000000D+00 E= 9.597876D-02
MO Center= -2.1D-01, 7.0D-02, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.380243 10 C s 188 -6.544959 8 H s
103 4.997234 4 C py 131 4.661392 5 C px
382 -4.656954 16 H s 266 -4.429923 11 N s
132 -3.920394 5 C py 295 -3.833020 12 N s
45 3.575232 2 C py 43 2.507567 2 C s
Vector 91 Occ=0.000000D+00 E= 1.026593D-01
MO Center= -5.1D-01, -8.9D-01, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.833660 11 N s 353 5.723677 14 N s
73 5.131482 3 C px 160 -4.816593 6 C px
178 4.387872 7 H s 131 4.068780 5 C px
44 -3.992006 2 C px 295 -3.554731 12 N s
208 -3.519205 9 N s 102 -3.487904 4 C px
Vector 92 Occ=0.000000D+00 E= 1.051024D-01
MO Center= 3.4D-01, -6.7D-01, -8.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.785179 5 C px 188 -4.427389 8 H s
412 4.321712 18 O s 237 -3.627956 10 C s
355 3.619401 14 N py 266 3.429514 11 N s
16 -3.155247 1 C py 353 -3.033330 14 N s
15 2.843108 1 C px 73 2.750530 3 C px
Vector 93 Occ=0.000000D+00 E= 1.100455D-01
MO Center= -1.1D+00, -2.9D-01, -9.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.055088 10 C s 16 6.159238 1 C py
178 5.420148 7 H s 295 4.682839 12 N s
73 4.612613 3 C px 266 -3.988010 11 N s
74 3.965659 3 C py 208 -3.657371 9 N s
211 3.643233 9 N pz 103 -2.958440 4 C py
Vector 94 Occ=0.000000D+00 E= 1.176917D-01
MO Center= 4.3D-02, 7.0D-01, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.512252 9 N s 499 -5.325502 21 O s
268 5.120826 11 N py 237 4.220567 10 C s
162 -3.601962 6 C pz 382 -3.050238 16 H s
45 2.179089 2 C py 295 -2.158859 12 N s
17 1.829274 1 C pz 75 -1.806255 3 C pz
Vector 95 Occ=0.000000D+00 E= 1.191943D-01
MO Center= -6.7D-02, 9.1D-02, -7.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.759144 10 C s 131 -5.175558 5 C px
188 4.861940 8 H s 16 2.785753 1 C py
208 -2.666178 9 N s 295 -2.575270 12 N s
14 -2.514236 1 C s 17 2.335864 1 C pz
45 -2.219564 2 C py 567 2.208591 24 O s
Vector 96 Occ=0.000000D+00 E= 1.233450D-01
MO Center= 1.2D-01, 4.0D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.611405 9 N s 266 -9.417765 11 N s
237 -4.571875 10 C s 268 4.375026 11 N py
211 4.059469 9 N pz 353 3.534244 14 N s
372 3.376711 15 H s 17 -3.339521 1 C pz
470 3.234133 20 O s 441 -2.913861 19 O s
Vector 97 Occ=0.000000D+00 E= 1.289904D-01
MO Center= -2.8D-01, 1.3D+00, -4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.116475 11 N s 16 -9.673745 1 C py
237 9.436779 10 C s 382 6.624305 16 H s
208 -5.433184 9 N s 210 -5.009398 9 N py
392 -4.823391 17 H s 101 -3.767299 4 C s
162 -3.708280 6 C pz 238 3.529986 10 C px
Vector 98 Occ=0.000000D+00 E= 1.334977D-01
MO Center= -6.5D-01, 3.9D-01, -4.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.011205 9 N s 178 -4.690646 7 H s
160 -4.384702 6 C px 392 -4.162672 17 H s
44 -3.495105 2 C px 15 3.245644 1 C px
240 -3.231529 10 C pz 266 -2.785610 11 N s
211 2.671680 9 N pz 372 2.399616 15 H s
Vector 99 Occ=0.000000D+00 E= 1.372240D-01
MO Center= -7.7D-01, 7.6D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.270396 1 C py 295 12.981917 12 N s
237 -10.042900 10 C s 160 -9.828641 6 C px
101 9.689470 4 C s 353 9.381873 14 N s
208 -8.506010 9 N s 44 7.657879 2 C px
45 -6.482656 2 C py 74 6.402324 3 C py
Vector 100 Occ=0.000000D+00 E= 1.417679D-01
MO Center= -5.1D-01, -8.6D-01, -5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.310402 9 N s 16 -6.305854 1 C py
162 -6.064863 6 C pz 353 -5.544760 14 N s
133 4.991476 5 C pz 161 4.672362 6 C py
295 -4.254245 12 N s 44 -3.971213 2 C px
73 3.976799 3 C px 45 3.785101 2 C py
Vector 101 Occ=0.000000D+00 E= 1.442440D-01
MO Center= -5.6D-02, -1.2D-01, 4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.770158 1 C py 266 -7.932478 11 N s
74 6.759857 3 C py 237 -6.764219 10 C s
101 6.124384 4 C s 17 -5.298512 1 C pz
162 5.212668 6 C pz 178 4.418340 7 H s
538 -4.062772 23 O s 297 3.941605 12 N py
Vector 102 Occ=0.000000D+00 E= 1.508882D-01
MO Center= -2.2D-01, -5.3D-03, 8.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.459465 2 C pz 17 -4.904679 1 C pz
103 -4.822581 4 C py 353 -4.203888 14 N s
268 -4.039205 11 N py 412 3.997627 18 O s
567 -3.902322 24 O s 188 3.727214 8 H s
237 3.635604 10 C s 372 -3.468062 15 H s
Vector 103 Occ=0.000000D+00 E= 1.526062D-01
MO Center= 1.4D-01, 1.4D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.889363 1 C px 44 -6.739434 2 C px
131 6.340095 5 C px 73 5.435447 3 C px
160 -4.726919 6 C px 188 -4.718434 8 H s
132 -4.572271 5 C py 237 4.547125 10 C s
16 -4.453224 1 C py 102 -4.084396 4 C px
Vector 104 Occ=0.000000D+00 E= 1.563282D-01
MO Center= 4.6D-01, -5.3D-01, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.897587 14 N s 160 -8.734240 6 C px
103 6.025709 4 C py 17 -5.918987 1 C pz
162 5.685020 6 C pz 46 5.148068 2 C pz
237 -4.528077 10 C s 15 4.159679 1 C px
131 3.843646 5 C px 133 -3.813327 5 C pz
Vector 105 Occ=0.000000D+00 E= 1.608647D-01
MO Center= 2.5D-01, 1.6D-02, -6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.311776 1 C py 44 9.176717 2 C px
295 8.481995 12 N s 132 7.958015 5 C py
353 -6.727137 14 N s 266 -5.889100 11 N s
73 -5.630961 3 C px 103 -5.563024 4 C py
45 -5.240808 2 C py 412 5.092314 18 O s
Vector 106 Occ=0.000000D+00 E= 1.644562D-01
MO Center= -4.4D-01, 6.1D-02, -6.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.797917 12 N s 237 7.968137 10 C s
412 -6.545686 18 O s 355 -5.714750 14 N py
103 5.455162 4 C py 353 4.536982 14 N s
567 -4.330687 24 O s 74 -4.250781 3 C py
44 4.192897 2 C px 132 -3.687406 5 C py
Vector 107 Occ=0.000000D+00 E= 1.652000D-01
MO Center= -3.9D-01, 2.1D-01, 3.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.754808 14 N s 160 -9.255198 6 C px
208 -8.988833 9 N s 16 7.824631 1 C py
17 7.049863 1 C pz 46 -6.636543 2 C pz
237 -6.236071 10 C s 441 -5.808511 19 O s
567 -4.787337 24 O s 297 -4.620596 12 N py
Vector 108 Occ=0.000000D+00 E= 1.725854D-01
MO Center= 1.7D-01, -4.1D-01, 9.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.105056 2 C py 103 8.521526 4 C py
353 -8.345346 14 N s 74 -8.243610 3 C py
208 -7.932729 9 N s 295 -6.966214 12 N s
161 6.876062 6 C py 266 6.636387 11 N s
132 -6.399208 5 C py 16 -6.047198 1 C py
Vector 109 Occ=0.000000D+00 E= 1.761606D-01
MO Center= -1.8D-01, -1.3D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 9.535965 12 N s 103 -8.194429 4 C py
266 7.087777 11 N s 74 6.401721 3 C py
132 6.012783 5 C py 44 5.829295 2 C px
45 -5.013858 2 C py 188 4.843431 8 H s
499 -4.533404 21 O s 269 -4.046695 11 N pz
Vector 110 Occ=0.000000D+00 E= 1.789871D-01
MO Center= -3.1D-01, -8.8D-01, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.886492 1 C py 15 12.525675 1 C px
160 -11.964634 6 C px 295 -11.283860 12 N s
44 -11.156160 2 C px 208 -8.979041 9 N s
74 7.987521 3 C py 101 6.893489 4 C s
237 -6.753254 10 C s 355 -6.562935 14 N py
Vector 111 Occ=0.000000D+00 E= 1.895704D-01
MO Center= -6.9D-02, 4.9D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.149599 12 N s 266 9.908213 11 N s
46 -8.397476 2 C pz 17 8.179415 1 C pz
353 -7.203585 14 N s 162 -6.905821 6 C pz
208 -6.833334 9 N s 538 -6.736381 23 O s
45 -6.493188 2 C py 44 6.459140 2 C px
Vector 112 Occ=0.000000D+00 E= 1.905313D-01
MO Center= -4.3D-01, 5.1D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.956149 12 N s 237 -11.084043 10 C s
266 -8.388293 11 N s 353 -7.783075 14 N s
16 6.444094 1 C py 44 6.243158 2 C px
208 6.050751 9 N s 161 5.872298 6 C py
268 5.156790 11 N py 160 4.619297 6 C px
Vector 113 Occ=0.000000D+00 E= 1.963928D-01
MO Center= 5.7D-01, -1.6D-01, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 7.369420 14 N py 266 -7.283678 11 N s
208 6.569009 9 N s 441 -6.521374 19 O s
161 -6.104889 6 C py 16 5.738958 1 C py
412 4.302571 18 O s 131 3.846906 5 C px
132 3.824703 5 C py 268 3.749786 11 N py
Vector 114 Occ=0.000000D+00 E= 2.018206D-01
MO Center= -1.8D-01, 5.9D-03, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.495347 1 C py 237 -5.830899 10 C s
353 4.691837 14 N s 161 -3.851592 6 C py
162 3.638713 6 C pz 132 3.243724 5 C py
17 -3.054230 1 C pz 101 2.972434 4 C s
74 2.919225 3 C py 45 -2.703466 2 C py
Vector 115 Occ=0.000000D+00 E= 2.061553D-01
MO Center= -4.9D-01, -8.0D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.831504 14 N s 160 -6.905637 6 C px
73 -4.976945 3 C px 538 -4.934407 23 O s
297 4.583380 12 N py 208 4.350637 9 N s
567 3.980244 24 O s 103 -3.861754 4 C py
161 -3.707717 6 C py 162 3.413055 6 C pz
Vector 116 Occ=0.000000D+00 E= 2.128238D-01
MO Center= 1.4D-01, 2.7D-01, -3.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.272670 14 N s 16 -14.794892 1 C py
208 8.612989 9 N s 160 -8.417325 6 C px
237 7.606816 10 C s 17 -7.458588 1 C pz
101 -6.905408 4 C s 44 -6.299449 2 C px
46 5.954300 2 C pz 162 5.913950 6 C pz
Vector 117 Occ=0.000000D+00 E= 2.179514D-01
MO Center= -8.3D-03, -5.0D-01, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.118285 1 C py 237 -12.542153 10 C s
101 7.200923 4 C s 297 7.045815 12 N py
74 5.947270 3 C py 538 -5.916660 23 O s
72 5.690985 3 C s 208 -5.254028 9 N s
353 -5.122696 14 N s 266 -4.661782 11 N s
Vector 118 Occ=0.000000D+00 E= 2.225522D-01
MO Center= -6.1D-01, -4.3D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 9.929688 12 N s 46 -6.828758 2 C pz
44 6.375232 2 C px 17 4.388263 1 C pz
103 -3.616230 4 C py 45 -2.919611 2 C py
161 2.877962 6 C py 160 2.851622 6 C px
567 -2.829039 24 O s 16 -2.293477 1 C py
Vector 119 Occ=0.000000D+00 E= 2.245144D-01
MO Center= 9.4D-01, -5.1D-01, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.743716 14 N s 160 -14.271150 6 C px
266 12.040099 11 N s 16 -10.307524 1 C py
15 8.918266 1 C px 44 -7.064474 2 C px
237 5.844149 10 C s 103 -5.406851 4 C py
412 -5.392657 18 O s 101 -4.854271 4 C s
Vector 120 Occ=0.000000D+00 E= 2.316372D-01
MO Center= -3.9D-01, 7.4D-02, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.314357 2 C px 15 -8.887062 1 C px
16 -8.165074 1 C py 295 7.450826 12 N s
237 7.115397 10 C s 45 -6.960245 2 C py
103 -6.093473 4 C py 73 -5.784273 3 C px
353 5.678199 14 N s 208 5.349625 9 N s
Vector 121 Occ=0.000000D+00 E= 2.332918D-01
MO Center= 1.3D-01, 3.7D-01, -3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.121265 12 N s 44 7.037710 2 C px
17 -6.638826 1 C pz 45 -4.987943 2 C py
16 4.795868 1 C py 46 4.192311 2 C pz
441 -3.765205 19 O s 162 3.741897 6 C pz
355 3.358604 14 N py 209 3.248532 9 N px
Vector 122 Occ=0.000000D+00 E= 2.387844D-01
MO Center= -2.3D-01, -8.5D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 7.121108 3 C px 160 5.775580 6 C px
17 -5.335431 1 C pz 178 5.288633 7 H s
132 -4.883773 5 C py 15 -4.504816 1 C px
46 4.241013 2 C pz 103 4.047204 4 C py
161 3.979480 6 C py 45 3.655849 2 C py
Vector 123 Occ=0.000000D+00 E= 2.446294D-01
MO Center= -9.3D-01, -5.2D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.700017 12 N s 16 15.127902 1 C py
44 12.555410 2 C px 45 -8.939194 2 C py
266 -8.185311 11 N s 353 8.224896 14 N s
161 -7.598087 6 C py 17 -6.528982 1 C pz
159 -6.076074 6 C s 162 5.614413 6 C pz
Vector 124 Occ=0.000000D+00 E= 2.457412D-01
MO Center= -4.3D-01, -9.5D-01, 1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.631218 2 C py 16 -9.692997 1 C py
74 -9.675456 3 C py 131 -8.768510 5 C px
103 7.769222 4 C py 353 -7.005565 14 N s
160 6.550834 6 C px 295 -5.675267 12 N s
44 -5.417102 2 C px 266 5.424381 11 N s
Vector 125 Occ=0.000000D+00 E= 2.547696D-01
MO Center= 3.7D-02, -4.8D-02, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.944030 10 C s 17 10.727000 1 C pz
46 -7.573984 2 C pz 353 6.422075 14 N s
162 -4.888959 6 C pz 208 -4.725879 9 N s
103 4.458672 4 C py 74 -3.814555 3 C py
355 -3.789905 14 N py 131 -3.623628 5 C px
Vector 126 Occ=0.000000D+00 E= 2.575525D-01
MO Center= -1.2D-01, 4.7D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 18.460296 10 C s 103 -9.199437 4 C py
210 -7.765466 9 N py 208 -6.230848 9 N s
233 6.129493 10 C s 266 6.154708 11 N s
45 -5.922649 2 C py 16 -5.457368 1 C py
74 5.166002 3 C py 132 4.482547 5 C py
Vector 127 Occ=0.000000D+00 E= 2.618934D-01
MO Center= -4.5D-01, -1.1D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.451742 1 C py 237 -9.855711 10 C s
132 8.971994 5 C py 74 8.879093 3 C py
103 -8.107956 4 C py 161 -7.794294 6 C py
17 6.958946 1 C pz 297 6.130780 12 N py
353 5.834189 14 N s 45 -5.787246 2 C py
Vector 128 Occ=0.000000D+00 E= 2.681326D-01
MO Center= 3.3D-01, -4.2D-02, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.494341 1 C py 15 11.933182 1 C px
266 -11.722305 11 N s 160 -7.755415 6 C px
101 6.298635 4 C s 237 -6.052305 10 C s
43 -5.625206 2 C s 131 5.568383 5 C px
295 5.544516 12 N s 74 5.492987 3 C py
Vector 129 Occ=0.000000D+00 E= 2.704987D-01
MO Center= 1.2D-01, -9.7D-02, 2.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.987561 1 C pz 162 -12.739092 6 C pz
46 -11.440674 2 C pz 211 -9.415244 9 N pz
266 9.446801 11 N s 295 6.652426 12 N s
161 5.479420 6 C py 209 -5.477845 9 N px
208 -5.061031 9 N s 353 -4.608942 14 N s
Vector 130 Occ=0.000000D+00 E= 2.747299D-01
MO Center= 1.3D-01, 3.2D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.640344 9 N s 16 -22.480689 1 C py
266 -9.733831 11 N s 353 -9.310641 14 N s
297 9.125399 12 N py 160 7.143342 6 C px
567 6.764605 24 O s 101 -6.651681 4 C s
538 -6.240581 23 O s 269 6.055311 11 N pz
Vector 131 Occ=0.000000D+00 E= 2.762507D-01
MO Center= 3.2D-01, -2.4D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.244657 9 N s 16 -15.535160 1 C py
17 -6.924600 1 C pz 266 -6.941512 11 N s
46 6.353838 2 C pz 101 -5.740724 4 C s
132 -5.505826 5 C py 72 -4.495554 3 C s
74 -4.109938 3 C py 162 4.064633 6 C pz
Vector 132 Occ=0.000000D+00 E= 2.801714D-01
MO Center= 6.4D-01, -1.1D+00, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.424767 14 N s 161 -12.901028 6 C py
208 12.085193 9 N s 355 11.146035 14 N py
441 -9.992493 19 O s 132 9.142529 5 C py
266 -6.767980 11 N s 160 -5.992161 6 C px
159 -5.878874 6 C s 210 5.885100 9 N py
Vector 133 Occ=0.000000D+00 E= 2.889647D-01
MO Center= -1.0D+00, 2.1D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.386713 1 C py 237 -11.269213 10 C s
295 10.749887 12 N s 208 -7.554196 9 N s
160 -6.118380 6 C px 101 5.339700 4 C s
73 -5.241864 3 C px 132 4.921798 5 C py
44 4.293833 2 C px 43 -4.194264 2 C s
Vector 134 Occ=0.000000D+00 E= 2.915750D-01
MO Center= -7.7D-02, -9.8D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.299148 9 N s 266 -8.637870 11 N s
210 -7.762589 9 N py 73 6.039641 3 C px
324 5.585009 13 O s 15 4.749606 1 C px
268 4.648659 11 N py 44 -4.445133 2 C px
178 4.318567 7 H s 10 -3.844349 1 C s
Vector 135 Occ=0.000000D+00 E= 2.940339D-01
MO Center= 3.5D-01, -1.0D+00, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.619878 1 C py 266 -13.627097 11 N s
132 13.128251 5 C py 161 -10.443281 6 C py
188 8.897718 8 H s 353 8.351294 14 N s
131 -8.011660 5 C px 295 7.878906 12 N s
159 -7.202647 6 C s 43 -6.605666 2 C s
Vector 136 Occ=0.000000D+00 E= 2.981882D-01
MO Center= 3.4D-02, -3.4D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.901371 1 C px 266 -12.648604 11 N s
16 9.860945 1 C py 160 -8.756093 6 C px
44 -8.695437 2 C px 353 -8.350569 14 N s
45 -6.283627 2 C py 101 6.192187 4 C s
74 6.060445 3 C py 296 5.851068 12 N px
Vector 137 Occ=0.000000D+00 E= 3.018069D-01
MO Center= -2.1D-01, -4.9D-01, 2.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.089518 9 N s 16 -7.616285 1 C py
73 -7.436720 3 C px 178 -6.311577 7 H s
74 -6.259150 3 C py 295 -5.948827 12 N s
266 -5.897807 11 N s 45 5.847856 2 C py
131 -5.062538 5 C px 237 -4.486315 10 C s
Vector 138 Occ=0.000000D+00 E= 3.042178D-01
MO Center= 4.3D-01, 4.1D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.825511 9 N s 266 -14.811833 11 N s
237 9.887260 10 C s 16 -8.941724 1 C py
160 8.155134 6 C px 74 -7.246233 3 C py
269 7.052706 11 N pz 355 7.040619 14 N py
15 -6.239834 1 C px 210 -5.699089 9 N py
Vector 139 Occ=0.000000D+00 E= 3.120242D-01
MO Center= -1.3D-01, 2.0D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.074324 12 N s 15 8.696559 1 C px
16 8.272047 1 C py 237 -7.591914 10 C s
74 7.286415 3 C py 296 7.037649 12 N px
297 7.030432 12 N py 160 -6.875279 6 C px
538 -6.754957 23 O s 208 -6.368768 9 N s
Vector 140 Occ=0.000000D+00 E= 3.192761D-01
MO Center= -8.4D-02, -1.5D-01, 1.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 13.327699 1 C px 266 -10.765284 11 N s
131 10.452597 5 C px 73 8.766693 3 C px
160 -8.502007 6 C px 210 7.521386 9 N py
17 -7.447641 1 C pz 44 -7.452040 2 C px
161 7.025334 6 C py 237 -6.963150 10 C s
Vector 141 Occ=0.000000D+00 E= 3.222626D-01
MO Center= -4.9D-01, 2.3D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.375517 11 N s 44 -13.774928 2 C px
16 -11.451152 1 C py 210 -8.465134 9 N py
15 7.590401 1 C px 73 7.149250 3 C px
101 -5.705792 4 C s 208 5.685784 9 N s
296 5.701655 12 N px 297 5.395068 12 N py
Vector 142 Occ=0.000000D+00 E= 3.264998D-01
MO Center= 1.2D-01, 7.5D-01, -5.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.848083 11 N s 16 -8.282620 1 C py
353 5.831372 14 N s 297 5.287324 12 N py
208 -4.931082 9 N s 295 4.793722 12 N s
101 -4.567477 4 C s 14 -4.533319 1 C s
160 4.401334 6 C px 538 -4.049946 23 O s
Vector 143 Occ=0.000000D+00 E= 3.281559D-01
MO Center= 6.4D-01, 9.5D-01, 9.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 39.240201 11 N s 16 -26.327978 1 C py
101 -11.636130 4 C s 211 -10.176532 9 N pz
208 -8.523816 9 N s 268 -7.388184 11 N py
14 -6.388586 1 C s 209 -6.249168 9 N px
267 -5.824882 11 N px 74 -5.219447 3 C py
Vector 144 Occ=0.000000D+00 E= 3.338842D-01
MO Center= 1.5D-02, 6.3D-01, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 42.609863 11 N s 16 -26.506484 1 C py
208 -13.202847 9 N s 101 -13.024528 4 C s
211 -12.511226 9 N pz 14 -10.983465 1 C s
237 10.330381 10 C s 297 8.489745 12 N py
209 -7.911529 9 N px 44 -7.579438 2 C px
Vector 145 Occ=0.000000D+00 E= 3.388678D-01
MO Center= -9.6D-01, -6.2D-01, 5.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.627120 6 C px 266 4.879089 11 N s
178 4.583833 7 H s 353 -4.338179 14 N s
296 4.194598 12 N px 355 4.125392 14 N py
39 -4.033881 2 C s 46 -3.955038 2 C pz
188 -3.622110 8 H s 73 3.559156 3 C px
Vector 146 Occ=0.000000D+00 E= 3.428588D-01
MO Center= 9.3D-02, -7.0D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.981243 11 N s 16 -14.843209 1 C py
210 -10.287930 9 N py 211 -9.596383 9 N pz
324 -9.191678 13 O s 14 -8.746935 1 C s
160 8.517619 6 C px 101 -7.713903 4 C s
131 -7.485029 5 C px 208 -7.498675 9 N s
Vector 147 Occ=0.000000D+00 E= 3.473690D-01
MO Center= -5.2D-01, 7.1D-01, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.560435 14 N s 15 -6.158744 1 C px
210 -6.066506 9 N py 45 -5.788109 2 C py
208 5.802142 9 N s 159 -5.263637 6 C s
14 -5.117169 1 C s 160 4.804512 6 C px
161 -4.681808 6 C py 266 4.527523 11 N s
Vector 148 Occ=0.000000D+00 E= 3.529738D-01
MO Center= 9.4D-02, 4.5D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.388692 1 C py 208 -16.525698 9 N s
237 -13.457560 10 C s 268 11.075942 11 N py
210 -10.101968 9 N py 101 7.259285 4 C s
160 -6.709411 6 C px 103 6.115056 4 C py
266 5.956075 11 N s 499 -5.716560 21 O s
Vector 149 Occ=0.000000D+00 E= 3.569950D-01
MO Center= -2.8D-01, 1.5D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.902514 9 N s 16 -12.091521 1 C py
266 -11.493396 11 N s 45 9.825369 2 C py
160 9.844067 6 C px 74 -9.445133 3 C py
15 -7.558606 1 C px 155 -7.108318 6 C s
354 -7.058314 14 N px 43 6.041929 2 C s
Vector 150 Occ=0.000000D+00 E= 3.674174D-01
MO Center= 8.6D-01, -2.1D-01, -1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 31.237543 1 C py 208 -28.642841 9 N s
237 -15.674792 10 C s 101 10.972423 4 C s
266 9.612369 11 N s 160 -8.360366 6 C px
103 8.165231 4 C py 355 -7.534819 14 N py
14 7.423903 1 C s 72 7.345094 3 C s
Vector 151 Occ=0.000000D+00 E= 3.737645D-01
MO Center= -9.8D-01, 9.3D-02, 8.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.131558 1 C py 237 -10.779863 10 C s
103 10.657521 4 C py 266 -8.218739 11 N s
297 -6.687328 12 N py 73 6.608763 3 C px
101 5.819324 4 C s 161 5.608704 6 C py
211 5.366811 9 N pz 17 -5.332667 1 C pz
Vector 152 Occ=0.000000D+00 E= 3.757350D-01
MO Center= 4.4D-01, 8.1D-02, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.062676 1 C py 266 -15.016277 11 N s
132 8.367043 5 C py 101 8.121063 4 C s
17 7.741772 1 C pz 237 -7.707286 10 C s
353 -7.625569 14 N s 268 7.100586 11 N py
46 -6.968563 2 C pz 74 6.068623 3 C py
Vector 153 Occ=0.000000D+00 E= 3.799392D-01
MO Center= -6.7D-01, -2.3D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 12.097309 3 C py 103 -11.686120 4 C py
353 10.522831 14 N s 208 9.448448 9 N s
45 -9.081314 2 C py 237 -8.897030 10 C s
44 8.484561 2 C px 209 5.952706 9 N px
269 5.656608 11 N pz 297 5.480729 12 N py
Vector 154 Occ=0.000000D+00 E= 3.824553D-01
MO Center= 3.0D-01, 9.2D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 30.048315 9 N s 266 -25.834675 11 N s
295 -13.466779 12 N s 268 12.277210 11 N py
211 10.066233 9 N pz 355 8.747362 14 N py
470 7.681554 20 O s 16 -7.034848 1 C py
567 6.789112 24 O s 267 5.446067 11 N px
Vector 155 Occ=0.000000D+00 E= 3.843486D-01
MO Center= 8.0D-02, 7.4D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.321615 1 C py 266 -17.249593 11 N s
237 -14.285842 10 C s 353 -9.182758 14 N s
101 8.746738 4 C s 209 8.452722 9 N px
74 7.556225 3 C py 17 -6.991908 1 C pz
211 6.418909 9 N pz 162 5.755478 6 C pz
Vector 156 Occ=0.000000D+00 E= 4.028620D-01
MO Center= -1.3D-01, 8.1D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 22.476183 12 N s 353 -14.698556 14 N s
208 11.732481 9 N s 160 9.951575 6 C px
567 -9.015036 24 O s 267 7.389316 11 N px
44 7.170490 2 C px 441 6.216807 19 O s
538 -6.238803 23 O s 499 -5.679357 21 O s
Vector 157 Occ=0.000000D+00 E= 4.053809D-01
MO Center= 3.5D-01, 7.0D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 39.268379 11 N s 470 -14.863289 20 O s
237 14.501752 10 C s 16 -13.627241 1 C py
353 -9.425432 14 N s 101 -9.201765 4 C s
210 -8.546558 9 N py 208 -7.895963 9 N s
295 -7.549019 12 N s 103 -7.053918 4 C py
Vector 158 Occ=0.000000D+00 E= 4.095321D-01
MO Center= 1.4D-01, -3.7D-01, -9.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.766453 1 C py 208 -23.835570 9 N s
295 17.840394 12 N s 353 16.028426 14 N s
103 -15.655859 4 C py 74 15.569012 3 C py
160 -15.523297 6 C px 132 14.674935 5 C py
45 -12.329096 2 C py 101 11.939353 4 C s
Vector 159 Occ=0.000000D+00 E= 4.105205D-01
MO Center= -1.5D-01, -6.2D-02, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 21.826037 2 C px 266 -17.521583 11 N s
15 -16.426101 1 C px 160 16.000842 6 C px
16 12.407162 1 C py 17 12.065878 1 C pz
295 11.988321 12 N s 296 -11.901159 12 N px
46 -10.351228 2 C pz 354 -9.951351 14 N px
Vector 160 Occ=0.000000D+00 E= 4.224761D-01
MO Center= 7.6D-01, 5.1D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 23.956299 14 N s 208 21.454445 9 N s
266 -20.616570 11 N s 161 -14.101436 6 C py
237 10.819561 10 C s 17 -9.476081 1 C pz
355 9.134275 14 N py 441 -9.129072 19 O s
269 8.604499 11 N pz 160 -7.956358 6 C px
Vector 161 Occ=0.000000D+00 E= 4.314082D-01
MO Center= 8.3D-01, -4.8D-02, -7.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 36.763627 1 C py 266 -29.494367 11 N s
353 16.357145 14 N s 101 15.842116 4 C s
470 12.152263 20 O s 412 -12.088489 18 O s
268 9.228187 11 N py 14 8.527059 1 C s
208 -7.231365 9 N s 132 6.968907 5 C py
Vector 162 Occ=0.000000D+00 E= 4.373244D-01
MO Center= -4.3D-01, 2.1D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.044192 12 N s 208 16.797111 9 N s
210 13.672001 9 N py 353 13.327350 14 N s
268 -11.905142 11 N py 269 11.281947 11 N pz
160 -10.155268 6 C px 567 -9.469202 24 O s
470 -8.830939 20 O s 412 -8.285929 18 O s
Vector 163 Occ=0.000000D+00 E= 4.488941D-01
MO Center= 3.2D-01, 4.4D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 11.708159 11 N py 470 10.492659 20 O s
237 -9.512802 10 C s 160 -9.219260 6 C px
44 -9.153937 2 C px 45 9.088338 2 C py
499 -9.040443 21 O s 15 8.774040 1 C px
295 -7.853625 12 N s 10 -7.627554 1 C s
Vector 164 Occ=0.000000D+00 E= 4.580135D-01
MO Center= 6.8D-02, -3.2D-01, -7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.343191 11 N s 295 13.630575 12 N s
208 -10.402467 9 N s 269 -8.435044 11 N pz
499 -8.411417 21 O s 17 6.818381 1 C pz
45 -5.924034 2 C py 210 -5.749377 9 N py
39 -5.303305 2 C s 567 -5.322295 24 O s
Vector 165 Occ=0.000000D+00 E= 4.611428D-01
MO Center= -4.4D-01, -1.4D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.212471 12 N s 16 14.114131 1 C py
210 -10.697747 9 N py 44 8.864607 2 C px
208 -8.336815 9 N s 45 -8.164359 2 C py
538 -8.193930 23 O s 355 -8.137791 14 N py
441 7.996136 19 O s 74 6.455497 3 C py
Vector 166 Occ=0.000000D+00 E= 4.623288D-01
MO Center= -5.5D-01, 8.0D-02, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.157760 12 N s 45 -14.943880 2 C py
44 12.942725 2 C px 266 12.509082 11 N s
538 -12.047823 23 O s 103 -10.467784 4 C py
74 8.865607 3 C py 297 8.718609 12 N py
68 -7.236599 3 C s 73 -6.530335 3 C px
Vector 167 Occ=0.000000D+00 E= 4.780840D-01
MO Center= -9.3D-02, -3.6D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.112312 11 N s 499 -9.450387 21 O s
538 -7.640220 23 O s 208 -7.471258 9 N s
269 -6.810676 11 N pz 295 6.618741 12 N s
68 -6.224295 3 C s 16 -5.930718 1 C py
353 -5.277118 14 N s 297 5.055142 12 N py
Vector 168 Occ=0.000000D+00 E= 4.812830D-01
MO Center= 7.9D-01, 2.6D-02, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 33.360735 11 N s 353 26.722231 14 N s
441 -19.227023 19 O s 470 -16.509203 20 O s
161 -11.381652 6 C py 268 -10.584691 11 N py
355 10.475086 14 N py 16 -9.919008 1 C py
15 -9.424890 1 C px 210 -9.167992 9 N py
Vector 169 Occ=0.000000D+00 E= 4.890873D-01
MO Center= 3.9D-02, -3.6D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 12.634606 18 O s 16 -10.763002 1 C py
538 9.494512 23 O s 355 8.134566 14 N py
353 -6.938771 14 N s 210 -6.331378 9 N py
499 6.251191 21 O s 441 -6.130296 19 O s
567 -4.934911 24 O s 160 4.631381 6 C px
Vector 170 Occ=0.000000D+00 E= 4.910159D-01
MO Center= -5.8D-01, -7.9D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.160017 1 C py 295 11.719214 12 N s
353 10.853658 14 N s 39 8.914374 2 C s
155 8.150315 6 C s 160 -8.189168 6 C px
268 -7.595575 11 N py 499 7.277991 21 O s
266 -7.217136 11 N s 470 -6.852124 20 O s
Vector 171 Occ=0.000000D+00 E= 4.946200D-01
MO Center= -3.2D-01, -3.4D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 21.995559 23 O s 297 -17.614604 12 N py
412 -15.380538 18 O s 295 -14.580423 12 N s
355 -12.968570 14 N py 441 12.293811 19 O s
567 -10.901289 24 O s 44 -10.516874 2 C px
45 10.525743 2 C py 353 8.635904 14 N s
Vector 172 Occ=0.000000D+00 E= 5.012819D-01
MO Center= -8.9D-01, -7.8D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 13.522643 24 O s 297 11.671043 12 N py
538 -8.521512 23 O s 353 8.377552 14 N s
16 -8.269069 1 C py 295 -7.419890 12 N s
296 7.073261 12 N px 44 -5.879581 2 C px
237 5.583001 10 C s 441 -5.154641 19 O s
center of mass
--------------
x = -0.00474868 y = -0.05166026 z = 0.01234084
moments of inertia (a.u.)
------------------
3941.796107471877 -269.053392669892 435.960939709706
-269.053392669892 3703.079175335664 -501.039752805371
435.960939709706 -501.039752805371 6527.422318193127
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.473197 1.168213 1.168213 -2.809623
1 0 1 0 -2.124292 3.068161 3.068161 -8.260613
1 0 0 1 -1.558965 0.813765 0.813765 -3.186495
2 2 0 0 -91.572007 -842.419358 -842.419358 1593.266710
2 1 1 0 -6.792981 -65.788488 -65.788488 124.783994
2 1 0 1 1.575683 109.359919 109.359919 -217.144154
2 0 2 0 -69.198669 -930.193372 -930.193372 1791.188075
2 0 1 1 -4.117127 -122.291834 -122.291834 240.466540
2 0 0 2 -77.271544 -184.452036 -184.452036 291.632528
Line search:
step= 1.00 grad=-9.4D-02 hess= 6.9D-02 energy= -1015.917687 mode=downhill
new step= 0.67 predicted energy= -1015.925028
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.10581835 0.08146080 -0.14832167
2 C 6.0000 -1.34396853 -0.58403355 0.05882736
3 C 6.0000 -1.44002960 -1.97096976 -0.03790893
4 C 6.0000 -0.32200680 -2.73673193 -0.31655672
5 C 6.0000 0.90567057 -2.11558708 -0.51303519
6 C 6.0000 1.02336746 -0.72956445 -0.44324195
7 H 1.0000 -2.38963110 -2.46041529 0.12453746
8 H 1.0000 1.77759756 -2.71281858 -0.74068479
9 N 7.0000 -0.00405399 1.49536003 -0.07004467
10 C 6.0000 -0.56464439 2.39294467 -1.06764963
11 N 7.0000 0.71064593 2.04367371 0.96571354
12 N 7.0000 -2.57931976 0.09535857 0.42320406
13 O 8.0000 -0.48045060 -4.07062939 -0.38467089
14 N 7.0000 2.35355822 -0.20921884 -0.73371517
15 H 1.0000 -1.26254663 3.10032800 -0.60925641
16 H 1.0000 -1.08865804 1.80611917 -1.82706385
17 H 1.0000 0.24100331 2.95793363 -1.55328554
18 O 8.0000 3.23848217 -1.05562253 -0.90407282
19 O 8.0000 2.53408746 1.00464803 -0.84841934
20 O 8.0000 1.17459692 1.28348096 1.81899299
21 O 8.0000 0.82848042 3.26576066 0.98871427
22 H 1.0000 0.31131267 -4.57577566 -0.57808751
23 O 8.0000 -2.56152011 1.29775758 0.69882523
24 O 8.0000 -3.59425481 -0.60866238 0.47713656
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1420.2414618364
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.9167786076 -5.5736312831 -2.1221789834
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.55781E-07
Largest S eigenvalue : 4.60295E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.56D-07 4.53D-07 4.70D-07 1.70D-06 3.16D-06 4.60D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 1395.1
Time prior to 1st pass: 1395.1
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9155949093 -2.44D+03 8.61D-04 7.32D-02 1420.1
d= 0,ls=0.0,diis 2 -1015.9234067306 -7.81D-03 2.52D-04 7.17D-03 1441.6
d= 0,ls=0.0,diis 3 -1015.9210775223 2.33D-03 2.14D-04 3.25D-02 1463.1
d= 0,ls=0.0,diis 4 -1015.9238864598 -2.81D-03 5.52D-05 1.89D-03 1484.6
d= 0,ls=0.0,diis 5 -1015.9240583531 -1.72D-04 1.60D-05 1.36D-04 1506.0
d= 0,ls=0.0,diis 6 -1015.9240693324 -1.10D-05 6.33D-06 1.55D-05 1527.5
d= 0,ls=0.0,diis 7 -1015.9240705081 -1.18D-06 2.95D-06 3.43D-06 1549.0
d= 0,ls=0.0,diis 8 -1015.9240707731 -2.65D-07 1.22D-06 5.42D-07 1570.4
Total DFT energy = -1015.924070773073
One electron energy = -4208.814274647397
Coulomb energy = 1900.463106046817
Exchange-Corr. energy = -127.814364008897
Nuclear repulsion energy = 1420.241461836403
Numeric. integr. density = 131.999962058283
Total iterative time = 175.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023999D+01
MO Center= -5.6D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565261 10 C s 225 0.452913 10 C s
Vector 19 Occ=2.000000D+00 E=-1.264500D+00
MO Center= -2.4D+00, 2.5D-01, 4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.378274 12 N s 530 0.254612 23 O s
559 0.251702 24 O s 291 0.153680 12 N s
534 0.153519 23 O s
Vector 20 Occ=2.000000D+00 E=-1.263182D+00
MO Center= 2.1D+00, 4.1D-02, -6.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.367036 14 N s 433 0.248067 19 O s
404 0.243884 18 O s
Vector 21 Occ=2.000000D+00 E=-1.255907D+00
MO Center= 9.0D-01, 1.9D+00, 9.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.388585 11 N s 491 0.238985 21 O s
462 0.230478 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130916D+00
MO Center= -3.3D-01, -3.8D+00, -4.0D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504872 13 O s 320 0.357280 13 O s
312 -0.171784 13 O s
Vector 23 Occ=2.000000D+00 E=-1.090795D+00
MO Center= -2.8D+00, 2.4D-01, 5.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 0.351823 23 O s 559 -0.351558 24 O s
534 0.267801 23 O s 563 -0.261128 24 O s
289 0.183307 12 N py
Vector 24 Occ=2.000000D+00 E=-1.089226D+00
MO Center= 2.6D+00, -8.2D-02, -7.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.352303 19 O s 404 -0.350387 18 O s
437 0.266536 19 O s 408 -0.262473 18 O s
347 0.197973 14 N py
Vector 25 Occ=2.000000D+00 E=-1.069771D+00
MO Center= 8.8D-01, 2.2D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.352315 21 O s 462 -0.349138 20 O s
466 -0.254412 20 O s 495 0.252901 21 O s
260 0.197874 11 N py
Vector 26 Occ=2.000000D+00 E=-1.018899D+00
MO Center= 1.2D-01, 1.3D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.407892 9 N s 204 0.235373 9 N s
6 0.168409 1 C s 208 -0.164790 9 N s
Vector 27 Occ=2.000000D+00 E=-9.412026D-01
MO Center= -1.7D-01, -8.3D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.220475 2 C s 151 0.213717 6 C s
64 0.183197 3 C s 122 0.179848 5 C s
Vector 28 Occ=2.000000D+00 E=-8.816438D-01
MO Center= -1.5D-01, -6.9D-01, -2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.261916 6 C s 35 -0.257399 2 C s
353 -0.157465 14 N s 122 0.153236 5 C s
Vector 29 Occ=2.000000D+00 E=-8.382459D-01
MO Center= -2.4D-01, -1.4D+00, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.282434 4 C s 64 0.178499 3 C s
6 -0.161047 1 C s 122 0.158732 5 C s
Vector 30 Occ=2.000000D+00 E=-7.814797D-01
MO Center= -4.4D-02, 6.0D-01, 1.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.229376 1 C s 258 -0.175592 11 N s
Vector 31 Occ=2.000000D+00 E=-7.732459D-01
MO Center= -2.4D-01, 1.5D+00, -5.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.351487 10 C s 6 -0.156813 1 C s
Vector 32 Occ=2.000000D+00 E=-7.583863D-01
MO Center= 3.1D-02, -1.6D+00, -3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.290778 5 C s 64 -0.258020 3 C s
345 -0.161969 14 N s
Vector 33 Occ=2.000000D+00 E=-7.032284D-01
MO Center= -4.7D-01, -1.3D+00, -1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.207417 4 C s 318 0.170496 13 O py
Vector 34 Occ=2.000000D+00 E=-6.512355D-01
MO Center= -1.2D-01, -6.4D-01, -2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.157925 6 C s
Vector 35 Occ=2.000000D+00 E=-6.377562D-01
MO Center= 3.0D-01, -3.5D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.209457 14 N s 437 -0.166586 19 O s
408 -0.161294 18 O s 433 -0.155557 19 O s
404 -0.152382 18 O s
Vector 36 Occ=2.000000D+00 E=-6.171927D-01
MO Center= -6.8D-01, -9.1D-01, -8.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.187475 24 O s 287 -0.181991 12 N s
16 0.173379 1 C py 534 0.171506 23 O s
559 0.164782 24 O s 530 0.158600 23 O s
Vector 37 Occ=2.000000D+00 E=-5.893642D-01
MO Center= 8.6D-02, -3.8D-01, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.150277 6 C py
Vector 38 Occ=2.000000D+00 E=-5.853727D-01
MO Center= 7.1D-01, 1.3D+00, 7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.318144 9 N s 466 -0.241868 20 O s
462 -0.224109 20 O s 258 0.218516 11 N s
495 -0.204345 21 O s 266 -0.192657 11 N s
491 -0.189022 21 O s 262 0.155106 11 N s
Vector 39 Occ=2.000000D+00 E=-5.788076D-01
MO Center= 4.5D-01, 7.1D-02, -4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.168656 11 N s
Vector 40 Occ=2.000000D+00 E=-5.734536D-01
MO Center= -2.3D+00, 2.6D-01, 4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.314000 12 N pz 286 0.206258 12 N pz
294 0.198826 12 N pz 562 0.161088 24 O pz
533 0.151013 23 O pz
Vector 41 Occ=2.000000D+00 E=-5.705105D-01
MO Center= 2.0D+00, -1.5D-01, -5.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.269324 14 N pz 344 0.176353 14 N pz
352 0.173807 14 N pz 407 0.154744 18 O pz
Vector 42 Occ=2.000000D+00 E=-5.629603D-01
MO Center= 8.7D-01, 6.1D-01, 1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.200357 9 N s 259 0.193674 11 N px
408 -0.173304 18 O s 16 -0.163420 1 C py
Vector 43 Occ=2.000000D+00 E=-5.606564D-01
MO Center= -1.5D+00, -6.4D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.233974 24 O s 559 0.198762 24 O s
288 0.180563 12 N px
Vector 44 Occ=2.000000D+00 E=-5.538385D-01
MO Center= 2.2D-01, 1.6D+00, -7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.190013 21 O s 491 0.159180 21 O s
260 -0.152317 11 N py
Vector 45 Occ=2.000000D+00 E=-5.471782D-01
MO Center= 1.7D-01, -9.6D-02, -2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.202843 19 O s 347 -0.173552 14 N py
534 0.166604 23 O s 435 0.164457 19 O py
433 0.159411 19 O s 289 -0.152234 12 N py
Vector 46 Occ=2.000000D+00 E=-5.290124D-01
MO Center= 5.2D-01, -1.3D-01, -6.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.163616 19 O s
Vector 47 Occ=2.000000D+00 E=-5.133220D-01
MO Center= 5.8D-02, 7.3D-01, 6.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.191463 20 O s 495 -0.177254 21 O s
260 0.157169 11 N py 493 -0.151599 21 O py
Vector 48 Occ=2.000000D+00 E=-4.840707D-01
MO Center= -4.6D-01, -3.7D-01, -6.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.146165 3 C py 202 -0.136149 9 N py
37 -0.132079 2 C py
Vector 49 Occ=2.000000D+00 E=-4.807737D-01
MO Center= -3.5D-01, -2.5D+00, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.242601 13 O pz 323 0.209957 13 O pz
96 0.201941 4 C pz 315 0.165175 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.656972D-01
MO Center= -8.1D-02, -5.8D-01, -3.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.150083 10 C px
Vector 51 Occ=2.000000D+00 E=-4.546590D-01
MO Center= -4.3D-01, 7.5D-01, -5.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.159725 10 C px 370 -0.154816 15 H s
Vector 52 Occ=2.000000D+00 E=-4.442803D-01
MO Center= -4.6D-01, 1.8D+00, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222762 10 C py 380 -0.212868 16 H s
227 0.158641 10 C py 266 0.154300 11 N s
235 0.153153 10 C py
Vector 53 Occ=2.000000D+00 E=-4.296180D-01
MO Center= -4.2D-01, -3.2D+00, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.271636 13 O px 321 0.218444 13 O px
320 -0.216559 13 O s 98 -0.191516 4 C px
313 0.190372 13 O px 94 -0.164424 4 C px
Vector 54 Occ=2.000000D+00 E=-4.115565D-01
MO Center= -2.6D-01, -1.1D+00, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.218837 13 O pz 323 0.195286 13 O pz
9 -0.173369 1 C pz 154 -0.154188 6 C pz
Vector 55 Occ=2.000000D+00 E=-3.593291D-01
MO Center= -1.1D+00, 1.0D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.216909 23 O px 535 0.202809 23 O px
560 0.177517 24 O px 564 0.154616 24 O px
527 0.152408 23 O px 295 -0.151139 12 N s
Vector 56 Occ=2.000000D+00 E=-3.563083D-01
MO Center= 3.5D-01, 4.1D-01, -2.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.227468 19 O px 438 0.212448 19 O px
160 -0.186933 6 C px 531 0.160750 23 O px
430 0.159865 19 O px 405 0.152127 18 O px
535 0.151322 23 O px
Vector 57 Occ=2.000000D+00 E=-3.518240D-01
MO Center= -1.8D+00, 3.1D-01, 2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.285295 23 O pz 537 0.260272 23 O pz
562 -0.216729 24 O pz 266 -0.210080 11 N s
529 0.196535 23 O pz 566 -0.197083 24 O pz
16 0.166391 1 C py
Vector 58 Occ=2.000000D+00 E=-3.510776D-01
MO Center= 2.0D+00, 7.2D-02, -6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.294479 19 O pz 440 0.269164 19 O pz
407 -0.259039 18 O pz 411 -0.237714 18 O pz
432 0.202663 19 O pz 403 -0.177952 18 O pz
Vector 59 Occ=2.000000D+00 E=-3.458319D-01
MO Center= 8.9D-01, 1.7D+00, 9.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.345864 9 N s 494 0.201527 21 O pz
465 0.183752 20 O pz 498 0.183592 21 O pz
492 0.166259 21 O px 469 0.161798 20 O pz
496 0.150341 21 O px
Vector 60 Occ=2.000000D+00 E=-3.380929D-01
MO Center= -3.5D-01, -2.1D-01, 3.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.216540 1 C py 208 -0.166712 9 N s
561 0.158578 24 O py 531 0.154725 23 O px
Vector 61 Occ=2.000000D+00 E=-3.328319D-01
MO Center= 2.0D+00, -1.0D-01, -5.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.253887 18 O py 410 0.227843 18 O py
434 -0.199609 19 O px 438 -0.195305 19 O px
402 0.177867 18 O py 16 -0.166452 1 C py
405 0.166465 18 O px 409 0.166807 18 O px
441 0.164629 19 O s 355 -0.162582 14 N py
Vector 62 Occ=2.000000D+00 E=-3.320867D-01
MO Center= -2.1D+00, -1.7D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.230792 24 O py 531 0.217777 23 O px
535 0.208101 23 O px 565 0.205617 24 O py
562 0.163284 24 O pz 557 0.161691 24 O py
297 -0.157670 12 N py 527 0.151215 23 O px
566 0.151419 24 O pz
Vector 63 Occ=2.000000D+00 E=-3.224787D-01
MO Center= 1.0D+00, 1.9D+00, 1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.263033 20 O px 492 -0.257092 21 O px
467 0.240690 20 O px 496 -0.232831 21 O px
459 0.181061 20 O px 488 -0.176750 21 O px
Vector 64 Occ=2.000000D+00 E=-3.162357D-01
MO Center= 2.8D-01, 6.2D-02, 4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.181977 20 O py 468 0.163330 20 O py
319 -0.156292 13 O pz
Vector 65 Occ=2.000000D+00 E=-2.996867D-01
MO Center= 5.1D-01, 1.6D+00, 6.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.229173 21 O pz 498 0.215870 21 O pz
464 -0.204159 20 O py 468 -0.183646 20 O py
201 0.171937 9 N px 205 0.162174 9 N px
490 0.158572 21 O pz
Vector 66 Occ=2.000000D+00 E=-2.843300D-01
MO Center= 2.2D-02, 7.1D-02, 1.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.204161 9 N px 201 0.202239 9 N px
Vector 67 Occ=0.000000D+00 E=-1.451926D-01
MO Center= -4.5D-01, -7.0D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.212439 5 C pz 71 -0.209901 3 C pz
294 0.203538 12 N pz 208 0.200382 9 N s
290 0.183692 12 N pz 133 0.175271 5 C pz
67 -0.173839 3 C pz 125 0.173561 5 C pz
352 -0.172885 14 N pz 537 -0.172258 23 O pz
Vector 68 Occ=0.000000D+00 E=-1.379302D-01
MO Center= 1.7D-01, -1.1D-02, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.250006 1 C pz 352 -0.226095 14 N pz
348 -0.203974 14 N pz 266 -0.197492 11 N s
294 -0.196047 12 N pz 9 0.193932 1 C pz
411 0.184495 18 O pz 290 -0.176951 12 N pz
440 0.175738 19 O pz 407 0.169555 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.749356D-02
MO Center= 4.8D-01, 1.3D+00, 7.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.332632 11 N px 16 -0.307101 1 C py
259 0.288122 11 N px 266 0.238769 11 N s
17 0.218939 1 C pz 496 -0.209499 21 O px
265 -0.206292 11 N pz 467 -0.200232 20 O px
353 0.194999 14 N s 255 0.193543 11 N px
Vector 70 Occ=0.000000D+00 E=-5.357523D-02
MO Center= -1.1D-02, -5.5D-01, 5.8D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.730465 11 N s 100 -0.369643 4 C pz
208 -0.327450 9 N s 104 -0.279763 4 C pz
17 -0.264475 1 C pz 237 -0.256963 10 C s
13 -0.249691 1 C pz 133 0.250926 5 C pz
96 -0.245038 4 C pz 499 -0.181902 21 O s
Vector 71 Occ=0.000000D+00 E=-4.212560D-02
MO Center= -6.5D-02, -7.6D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.526373 6 C pz 133 -0.424984 5 C pz
46 -0.387618 2 C pz 75 0.313254 3 C pz
158 0.309656 6 C pz 42 -0.297940 2 C pz
208 -0.263769 9 N s 352 -0.252551 14 N pz
294 0.240023 12 N pz 16 0.237264 1 C py
Vector 72 Occ=0.000000D+00 E=-4.076615D-02
MO Center= 8.4D-01, -4.5D+00, -7.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.172336 8 H s 518 1.063660 22 H s
131 -0.752810 5 C px 517 0.643697 22 H s
160 0.506022 6 C px 103 0.484194 4 C py
178 0.476962 7 H s 97 -0.431190 4 C s
237 -0.427128 10 C s 295 -0.421282 12 N s
Vector 73 Occ=0.000000D+00 E=-1.631865D-02
MO Center= -1.1D+00, 3.6D-01, -1.9D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.165240 10 C s 382 -2.243989 16 H s
353 1.409380 14 N s 178 -1.235888 7 H s
74 -1.138083 3 C py 233 0.979884 10 C s
73 -0.895650 3 C px 16 -0.743557 1 C py
103 0.736589 4 C py 101 -0.724639 4 C s
Vector 74 Occ=0.000000D+00 E= 4.078758D-03
MO Center= -8.1D-01, -1.6D+00, -6.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.894516 7 H s 73 3.386143 3 C px
188 -2.900365 8 H s 131 2.467967 5 C px
237 2.407753 10 C s 44 -1.869687 2 C px
74 1.674517 3 C py 15 1.628755 1 C px
160 -1.429718 6 C px 16 1.386602 1 C py
Vector 75 Occ=0.000000D+00 E= 8.877823D-03
MO Center= -1.4D+00, 1.7D-02, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.611576 10 C s 178 -2.585486 7 H s
353 -2.089398 14 N s 160 1.898472 6 C px
73 -1.855662 3 C px 131 -1.695146 5 C px
15 -1.443368 1 C px 372 -1.284024 15 H s
188 1.220862 8 H s 295 -1.106078 12 N s
Vector 76 Occ=0.000000D+00 E= 1.170471D-02
MO Center= 6.3D-01, -1.8D+00, -7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.073503 8 H s 237 3.924316 10 C s
131 -2.666907 5 C px 160 2.015457 6 C px
518 -1.637033 22 H s 103 -1.426182 4 C py
178 1.366154 7 H s 16 -1.252658 1 C py
132 1.245206 5 C py 130 -1.199463 5 C s
Vector 77 Occ=0.000000D+00 E= 2.565743D-02
MO Center= -4.2D-01, 8.7D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.330699 16 H s 295 3.310073 12 N s
208 -2.266625 9 N s 372 -1.987493 15 H s
237 1.802451 10 C s 15 1.713443 1 C px
392 -1.687072 17 H s 266 1.634343 11 N s
45 -1.528342 2 C py 17 1.448464 1 C pz
Vector 78 Occ=0.000000D+00 E= 3.130476D-02
MO Center= -5.1D-01, 5.4D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.411362 2 C px 295 3.300987 12 N s
392 2.648799 17 H s 353 -2.190857 14 N s
160 1.938760 6 C px 178 1.889001 7 H s
45 -1.828986 2 C py 16 1.628761 1 C py
372 -1.619276 15 H s 188 -1.255457 8 H s
Vector 79 Occ=0.000000D+00 E= 3.881421D-02
MO Center= -4.0D-01, -3.7D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.458190 15 H s 16 -2.088827 1 C py
266 1.855952 11 N s 237 1.518476 10 C s
392 -1.413398 17 H s 238 1.113422 10 C px
295 -1.111662 12 N s 133 -1.093972 5 C pz
44 -1.036966 2 C px 382 -1.029146 16 H s
Vector 80 Occ=0.000000D+00 E= 4.918391D-02
MO Center= -4.2D-01, 9.1D-03, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.246804 4 C py 237 3.992692 10 C s
16 -2.851602 1 C py 44 -2.752997 2 C px
101 -2.445972 4 C s 132 -2.456043 5 C py
45 2.244512 2 C py 353 2.127128 14 N s
518 2.047158 22 H s 74 -2.025501 3 C py
Vector 81 Occ=0.000000D+00 E= 5.635531D-02
MO Center= -4.2D-02, -4.7D-01, -9.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.179576 6 C px 392 -3.084414 17 H s
372 2.926343 15 H s 295 2.854800 12 N s
237 2.784642 10 C s 15 -2.639746 1 C px
44 2.558371 2 C px 162 -2.531891 6 C pz
16 -2.410039 1 C py 101 -2.066321 4 C s
Vector 82 Occ=0.000000D+00 E= 6.004274D-02
MO Center= 4.8D-01, -1.5D+00, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.653322 1 C py 188 4.804676 8 H s
237 -4.539661 10 C s 132 3.039099 5 C py
178 2.958081 7 H s 43 -2.470830 2 C s
159 -2.322509 6 C s 353 1.913713 14 N s
266 -1.873082 11 N s 130 -1.482416 5 C s
Vector 83 Occ=0.000000D+00 E= 6.776158D-02
MO Center= 3.8D-02, -1.2D+00, -3.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.048674 1 C py 132 2.497760 5 C py
160 2.322299 6 C px 103 2.251881 4 C py
295 -2.223453 12 N s 518 2.203589 22 H s
46 2.175224 2 C pz 237 -2.163274 10 C s
372 -1.975512 15 H s 266 -1.939335 11 N s
Vector 84 Occ=0.000000D+00 E= 6.824837D-02
MO Center= -1.5D-01, -1.1D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.153890 1 C py 208 -2.356567 9 N s
237 -2.192306 10 C s 266 -2.033145 11 N s
240 -1.803973 10 C pz 382 -1.757438 16 H s
103 1.743285 4 C py 44 -1.706193 2 C px
470 1.704395 20 O s 160 -1.686825 6 C px
Vector 85 Occ=0.000000D+00 E= 7.749035D-02
MO Center= -5.0D-02, -8.9D-01, -7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.560806 8 H s 132 3.051082 5 C py
266 -3.034704 11 N s 44 -2.858957 2 C px
295 -2.839237 12 N s 161 -2.543408 6 C py
382 -2.398504 16 H s 353 2.317228 14 N s
178 -2.239491 7 H s 392 2.118015 17 H s
Vector 86 Occ=0.000000D+00 E= 8.188980D-02
MO Center= -8.1D-01, -7.0D-01, -4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.129504 14 N s 15 -3.181058 1 C px
295 -3.130394 12 N s 16 2.850905 1 C py
178 -2.795353 7 H s 160 -2.637584 6 C px
73 -2.579807 3 C px 161 -2.502423 6 C py
208 -2.357657 9 N s 74 -2.119041 3 C py
Vector 87 Occ=0.000000D+00 E= 8.841176D-02
MO Center= 2.4D-01, -1.2D+00, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.045942 14 N s 208 4.253936 9 N s
103 -3.358330 4 C py 441 -2.744212 19 O s
266 -2.690415 11 N s 295 -2.394749 12 N s
499 -1.914166 21 O s 237 -1.883706 10 C s
16 1.873919 1 C py 268 1.786774 11 N py
Vector 88 Occ=0.000000D+00 E= 9.275213D-02
MO Center= 8.6D-03, -1.7D+00, 2.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.552739 10 C s 16 -6.133108 1 C py
103 -4.980760 4 C py 266 4.858844 11 N s
353 4.476194 14 N s 14 -2.901247 1 C s
161 -2.858624 6 C py 210 -2.581046 9 N py
101 -2.418184 4 C s 188 2.215459 8 H s
Vector 89 Occ=0.000000D+00 E= 9.525037D-02
MO Center= -1.1D+00, 4.9D-01, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.071203 10 C s 16 -7.591357 1 C py
382 -5.895418 16 H s 74 -4.454291 3 C py
15 -3.775526 1 C px 43 3.582151 2 C s
178 -3.489844 7 H s 45 2.995232 2 C py
101 -2.786932 4 C s 73 -2.642392 3 C px
Vector 90 Occ=0.000000D+00 E= 9.696833D-02
MO Center= -2.7D-01, -7.2D-01, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.381286 8 H s 131 -5.320810 5 C px
16 -5.017546 1 C py 266 4.827799 11 N s
73 -4.588445 3 C px 103 -4.161347 4 C py
15 -3.761906 1 C px 178 -3.701827 7 H s
133 3.074949 5 C pz 14 -2.769562 1 C s
Vector 91 Occ=0.000000D+00 E= 1.037791D-01
MO Center= -5.5D-02, -6.5D-01, -7.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.107678 14 N s 412 -5.021149 18 O s
295 -4.141991 12 N s 208 -3.585627 9 N s
160 -3.254281 6 C px 355 -3.248873 14 N py
74 2.999189 3 C py 178 2.895969 7 H s
16 2.480057 1 C py 46 2.231567 2 C pz
Vector 92 Occ=0.000000D+00 E= 1.044276D-01
MO Center= -2.3D-01, -1.3D+00, -5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.459131 5 C px 73 6.433017 3 C px
266 5.897148 11 N s 188 -5.777098 8 H s
160 -4.793865 6 C px 44 -4.754317 2 C px
15 4.530206 1 C px 178 4.283320 7 H s
102 -4.120089 4 C px 567 3.215234 24 O s
Vector 93 Occ=0.000000D+00 E= 1.097409D-01
MO Center= -1.2D+00, -5.0D-01, -8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.415666 10 C s 178 5.938435 7 H s
16 5.528942 1 C py 73 5.251138 3 C px
295 4.309698 12 N s 74 4.121269 3 C py
211 3.520929 9 N pz 266 -3.429487 11 N s
208 -3.410497 9 N s 103 -2.909874 4 C py
Vector 94 Occ=0.000000D+00 E= 1.178091D-01
MO Center= -3.7D-02, 5.6D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.244887 9 N s 499 -5.134975 21 O s
268 4.803570 11 N py 237 4.083469 10 C s
162 -3.658437 6 C pz 382 -3.004145 16 H s
295 -2.747522 12 N s 45 2.175319 2 C py
75 -1.993656 3 C pz 17 1.971136 1 C pz
Vector 95 Occ=0.000000D+00 E= 1.190104D-01
MO Center= -2.1D-01, 1.4D-01, -7.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.544608 10 C s 131 -5.010717 5 C px
188 4.770290 8 H s 208 -3.438498 9 N s
14 -2.726272 1 C s 295 -2.713481 12 N s
567 2.449238 24 O s 17 2.393958 1 C pz
178 2.337519 7 H s 16 2.258962 1 C py
Vector 96 Occ=0.000000D+00 E= 1.230201D-01
MO Center= 3.5D-01, 1.1D-01, -6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.806137 9 N s 266 -8.514041 11 N s
268 4.598748 11 N py 353 4.032989 14 N s
211 3.709798 9 N pz 470 3.470949 20 O s
237 -3.330626 10 C s 441 -3.105903 19 O s
372 2.710949 15 H s 17 -2.338245 1 C pz
Vector 97 Occ=0.000000D+00 E= 1.301753D-01
MO Center= -2.8D-01, 1.6D+00, -6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.977528 11 N s 237 9.621292 10 C s
16 -8.634265 1 C py 208 -7.440706 9 N s
382 6.908201 16 H s 210 -5.317988 9 N py
392 -4.761743 17 H s 162 -3.873032 6 C pz
269 -3.802872 11 N pz 101 -3.730646 4 C s
Vector 98 Occ=0.000000D+00 E= 1.322225D-01
MO Center= -4.2D-01, 5.4D-01, -7.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.220870 6 C px 16 -5.794934 1 C py
178 4.034545 7 H s 295 -4.019405 12 N s
15 -3.911530 1 C px 266 3.828403 11 N s
101 -3.695181 4 C s 353 -3.597331 14 N s
392 3.335068 17 H s 240 3.115619 10 C pz
Vector 99 Occ=0.000000D+00 E= 1.380594D-01
MO Center= -7.9D-01, 1.1D+00, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.020487 1 C py 295 9.944058 12 N s
44 7.616883 2 C px 208 -7.205891 9 N s
101 7.139211 4 C s 237 -6.461670 10 C s
160 -5.559592 6 C px 238 -5.527089 10 C px
353 5.358182 14 N s 372 -5.210416 15 H s
Vector 100 Occ=0.000000D+00 E= 1.416611D-01
MO Center= -5.4D-01, -1.2D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.811587 1 C py 208 -9.859149 9 N s
295 8.702757 12 N s 353 8.642425 14 N s
101 6.865740 4 C s 44 6.480334 2 C px
45 -6.171783 2 C py 162 5.845359 6 C pz
161 -5.406931 6 C py 74 4.955280 3 C py
Vector 101 Occ=0.000000D+00 E= 1.446237D-01
MO Center= -1.9D-01, 6.6D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.099120 1 C py 237 -8.329050 10 C s
266 -8.228441 11 N s 101 7.026517 4 C s
74 6.366125 3 C py 17 -4.829497 1 C pz
162 4.525468 6 C pz 538 -4.450630 23 O s
178 3.970097 7 H s 297 3.805146 12 N py
Vector 102 Occ=0.000000D+00 E= 1.510362D-01
MO Center= -1.7D-01, -2.9D-02, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.843170 2 C pz 17 -5.204583 1 C pz
412 4.605520 18 O s 353 -4.528317 14 N s
103 -4.375323 4 C py 188 4.217953 8 H s
268 -4.162686 11 N py 131 -3.869054 5 C px
355 3.741372 14 N py 160 3.654716 6 C px
Vector 103 Occ=0.000000D+00 E= 1.532019D-01
MO Center= 1.4D-01, 7.2D-01, -6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.372721 1 C px 160 -7.370289 6 C px
131 6.188034 5 C px 44 -5.033213 2 C px
392 4.428411 17 H s 73 4.133799 3 C px
372 -4.116288 15 H s 102 -3.835736 4 C px
188 -3.475143 8 H s 240 3.476612 10 C pz
Vector 104 Occ=0.000000D+00 E= 1.567684D-01
MO Center= 3.3D-01, -5.9D-01, -6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.646155 14 N s 160 -8.608633 6 C px
103 7.560222 4 C py 237 -4.804138 10 C s
162 4.700253 6 C pz 295 4.627538 12 N s
74 -4.208861 3 C py 441 -4.076671 19 O s
17 -3.931668 1 C pz 46 3.894330 2 C pz
Vector 105 Occ=0.000000D+00 E= 1.609186D-01
MO Center= 2.5D-01, -5.3D-01, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.842167 1 C py 44 10.727000 2 C px
295 10.548565 12 N s 132 8.435377 5 C py
73 -6.139472 3 C px 15 -6.003201 1 C px
412 5.749954 18 O s 567 -5.171892 24 O s
161 -5.057758 6 C py 355 4.846808 14 N py
Vector 106 Occ=0.000000D+00 E= 1.653399D-01
MO Center= -5.2D-01, 7.7D-02, 8.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.694140 14 N s 208 -9.106693 9 N s
160 -8.761012 6 C px 17 7.890097 1 C pz
46 -7.285370 2 C pz 16 6.609061 1 C py
237 -5.222213 10 C s 266 5.186374 11 N s
567 -5.174284 24 O s 441 -4.888854 19 O s
Vector 107 Occ=0.000000D+00 E= 1.665710D-01
MO Center= -5.0D-01, 3.0D-01, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.581330 10 C s 295 10.547573 12 N s
16 -7.828604 1 C py 355 -5.667070 14 N py
412 -5.447347 18 O s 266 4.987177 11 N s
74 -4.808013 3 C py 101 -4.797305 4 C s
103 4.532911 4 C py 441 4.493727 19 O s
Vector 108 Occ=0.000000D+00 E= 1.717498D-01
MO Center= 1.4D-01, -7.8D-01, 4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.632627 2 C py 74 -9.276731 3 C py
103 9.206894 4 C py 295 -8.177117 12 N s
353 -7.975180 14 N s 208 -7.215322 9 N s
132 -6.735578 5 C py 16 -6.343515 1 C py
161 6.354008 6 C py 266 5.672985 11 N s
Vector 109 Occ=0.000000D+00 E= 1.775470D-01
MO Center= 1.9D-02, -5.5D-01, 3.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.072092 1 C py 208 -9.054326 9 N s
74 8.191757 3 C py 103 -7.627812 4 C py
237 -6.208529 10 C s 132 5.787855 5 C py
188 5.577692 8 H s 266 5.397219 11 N s
470 5.367165 20 O s 499 -5.012995 21 O s
Vector 110 Occ=0.000000D+00 E= 1.817777D-01
MO Center= -4.0D-01, -3.5D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.715252 12 N s 44 13.209920 2 C px
160 12.752906 6 C px 15 -11.422095 1 C px
16 -10.170049 1 C py 355 6.888552 14 N py
353 -6.396852 14 N s 567 -6.093198 24 O s
412 5.595558 18 O s 101 -5.442189 4 C s
Vector 111 Occ=0.000000D+00 E= 1.891119D-01
MO Center= -5.3D-02, 3.0D-01, -2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.211533 11 N s 237 9.337715 10 C s
208 -9.133640 9 N s 46 -7.768522 2 C pz
17 7.534293 1 C pz 295 6.146037 12 N s
16 -5.561485 1 C py 538 -5.536744 23 O s
268 -5.419929 11 N py 45 -5.197879 2 C py
Vector 112 Occ=0.000000D+00 E= 1.914179D-01
MO Center= -2.0D-01, 2.2D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.830733 12 N s 353 -12.181984 14 N s
44 10.481750 2 C px 237 -8.201880 10 C s
161 7.099925 6 C py 160 6.549825 6 C px
45 -6.018591 2 C py 16 5.907571 1 C py
46 -5.624028 2 C pz 538 -5.290438 23 O s
Vector 113 Occ=0.000000D+00 E= 1.981483D-01
MO Center= 6.7D-01, 4.5D-02, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.685168 9 N s 266 -12.213744 11 N s
355 6.393875 14 N py 16 5.773946 1 C py
161 -5.494287 6 C py 441 -5.510549 19 O s
268 5.066975 11 N py 412 3.483300 18 O s
132 3.422542 5 C py 237 -3.357570 10 C s
Vector 114 Occ=0.000000D+00 E= 2.031530D-01
MO Center= -4.2D-01, 9.0D-02, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.805842 14 N s 16 4.041472 1 C py
162 3.897499 6 C pz 17 -3.668693 1 C pz
208 -3.543309 9 N s 161 -3.507357 6 C py
266 2.609407 11 N s 132 2.430329 5 C py
382 -2.383277 16 H s 392 2.266117 17 H s
Vector 115 Occ=0.000000D+00 E= 2.065639D-01
MO Center= -5.6D-01, -9.5D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.827492 14 N s 160 -8.347006 6 C px
538 -6.981313 23 O s 297 6.048121 12 N py
73 -5.325405 3 C px 103 -4.974811 4 C py
295 4.578865 12 N s 567 4.390853 24 O s
296 3.891196 12 N px 74 3.707329 3 C py
Vector 116 Occ=0.000000D+00 E= 2.152054D-01
MO Center= 6.9D-01, -6.2D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 17.106217 14 N s 16 -12.387451 1 C py
160 -10.796723 6 C px 208 8.187825 9 N s
295 6.454193 12 N s 17 -5.997524 1 C pz
101 -5.726319 4 C s 162 5.378212 6 C pz
237 5.296468 10 C s 14 -5.160205 1 C s
Vector 117 Occ=0.000000D+00 E= 2.179814D-01
MO Center= 2.4D-01, -1.9D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.325462 1 C py 237 -14.932623 10 C s
353 -13.480570 14 N s 101 9.505801 4 C s
266 -7.311151 11 N s 72 7.054785 3 C s
14 6.130810 1 C s 268 5.828786 11 N py
208 -5.747178 9 N s 74 5.514114 3 C py
Vector 118 Occ=0.000000D+00 E= 2.230925D-01
MO Center= -4.8D-01, -3.7D-01, 4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.504698 2 C pz 295 -6.348344 12 N s
17 -4.993992 1 C pz 44 -4.906563 2 C px
353 4.656019 14 N s 160 -3.780166 6 C px
161 -3.171884 6 C py 567 2.694514 24 O s
188 2.557334 8 H s 298 -2.523454 12 N pz
Vector 119 Occ=0.000000D+00 E= 2.267074D-01
MO Center= 4.0D-01, 3.4D-02, 9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.626449 11 N s 160 -9.796834 6 C px
15 8.434369 1 C px 208 -7.238555 9 N s
44 -7.104951 2 C px 353 5.755094 14 N s
269 -4.178620 11 N pz 209 -4.112170 9 N px
412 -3.593321 18 O s 16 -3.416359 1 C py
Vector 120 Occ=0.000000D+00 E= 2.333993D-01
MO Center= 2.1D-01, 5.9D-02, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.034615 1 C py 295 10.036570 12 N s
17 -7.559464 1 C pz 162 6.436659 6 C pz
208 -5.983712 9 N s 103 5.687079 4 C py
210 5.128507 9 N py 44 4.762135 2 C px
266 -4.519462 11 N s 268 -4.354294 11 N py
Vector 121 Occ=0.000000D+00 E= 2.365970D-01
MO Center= -9.9D-01, -6.1D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.458912 2 C px 295 12.453242 12 N s
45 -9.922927 2 C py 15 -7.923648 1 C px
353 6.833367 14 N s 161 -6.244611 6 C py
159 -5.908790 6 C s 73 -5.749605 3 C px
237 5.495257 10 C s 103 -5.229928 4 C py
Vector 122 Occ=0.000000D+00 E= 2.384124D-01
MO Center= -6.3D-02, -3.9D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.504699 1 C px 160 -6.510485 6 C px
44 -5.783084 2 C px 17 5.130016 1 C pz
178 -4.515310 7 H s 266 4.287290 11 N s
73 -3.978695 3 C px 159 3.765064 6 C s
46 -3.617866 2 C pz 237 -3.554690 10 C s
Vector 123 Occ=0.000000D+00 E= 2.444445D-01
MO Center= -9.8D-01, -8.7D-01, 6.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 5.090682 3 C py 295 -5.062370 12 N s
131 3.928722 5 C px 297 3.796883 12 N py
103 -3.355365 4 C py 188 -3.300963 8 H s
45 -3.157971 2 C py 15 2.914993 1 C px
237 2.846704 10 C s 132 -2.831064 5 C py
Vector 124 Occ=0.000000D+00 E= 2.485015D-01
MO Center= -3.1D-01, -1.1D+00, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.636002 1 C py 45 -13.565324 2 C py
295 12.202332 12 N s 74 10.795925 3 C py
103 -10.736733 4 C py 44 10.546229 2 C px
131 8.758353 5 C px 161 -8.669704 6 C py
353 8.023962 14 N s 101 7.446234 4 C s
Vector 125 Occ=0.000000D+00 E= 2.573425D-01
MO Center= 7.1D-02, 2.9D-02, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.638604 10 C s 17 10.797564 1 C pz
353 8.403171 14 N s 46 -7.819204 2 C pz
162 -5.247242 6 C pz 266 -5.030740 11 N s
159 -4.563296 6 C s 188 4.436640 8 H s
161 -4.328297 6 C py 14 -4.210188 1 C s
Vector 126 Occ=0.000000D+00 E= 2.587129D-01
MO Center= 1.3D-02, 7.4D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 18.827844 10 C s 16 -8.593767 1 C py
210 -7.557696 9 N py 103 -7.218001 4 C py
233 6.297543 10 C s 266 5.510701 11 N s
208 -4.377358 9 N s 45 -4.222499 2 C py
353 -4.191936 14 N s 355 3.948624 14 N py
Vector 127 Occ=0.000000D+00 E= 2.622332D-01
MO Center= -5.5D-01, -1.0D+00, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.726444 1 C py 237 -12.877641 10 C s
74 9.693079 3 C py 132 9.404223 5 C py
161 -7.082306 6 C py 103 -6.942487 4 C py
355 6.719150 14 N py 101 6.424905 4 C s
45 -5.735220 2 C py 297 5.572253 12 N py
Vector 128 Occ=0.000000D+00 E= 2.710441D-01
MO Center= -5.6D-02, 3.1D-02, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 15.125640 1 C px 266 -9.932973 11 N s
16 9.214029 1 C py 295 7.537866 12 N s
160 -6.979432 6 C px 353 -6.798403 14 N s
45 -5.990625 2 C py 44 -5.566454 2 C px
17 5.339988 1 C pz 43 -5.282720 2 C s
Vector 129 Occ=0.000000D+00 E= 2.717645D-01
MO Center= 1.8D-01, -3.5D-02, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.300521 1 C pz 162 -12.901824 6 C pz
266 12.124953 11 N s 46 -10.835523 2 C pz
211 -9.588093 9 N pz 16 -6.227663 1 C py
295 5.308636 12 N s 209 -4.968151 9 N px
208 -4.823914 9 N s 133 4.162652 5 C pz
Vector 130 Occ=0.000000D+00 E= 2.766096D-01
MO Center= 3.1D-01, -4.9D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.913687 9 N s 17 -6.560494 1 C pz
16 -6.230956 1 C py 46 5.973129 2 C pz
162 5.191448 6 C pz 132 -5.140994 5 C py
297 -5.045716 12 N py 237 -4.708679 10 C s
266 -3.613484 11 N s 161 3.562789 6 C py
Vector 131 Occ=0.000000D+00 E= 2.805188D-01
MO Center= 6.1D-01, -7.0D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.016743 1 C py 208 -16.290727 9 N s
353 12.918629 14 N s 160 -11.494585 6 C px
161 -10.398470 6 C py 132 9.366287 5 C py
441 -9.200802 19 O s 355 8.498987 14 N py
101 8.120597 4 C s 297 -7.521187 12 N py
Vector 132 Occ=0.000000D+00 E= 2.846582D-01
MO Center= 5.8D-02, -8.2D-03, -4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.373278 9 N s 16 -10.889874 1 C py
161 -7.852022 6 C py 353 7.317781 14 N s
103 -6.816736 4 C py 355 6.674061 14 N py
266 -6.483288 11 N s 210 6.377038 9 N py
233 -5.904146 10 C s 441 -5.696976 19 O s
Vector 133 Occ=0.000000D+00 E= 2.912419D-01
MO Center= -3.1D-01, 2.3D-01, -6.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.943444 10 C s 15 -7.075278 1 C px
295 -6.767955 12 N s 16 -6.443868 1 C py
353 5.431905 14 N s 266 -4.654464 11 N s
210 3.917600 9 N py 162 3.809723 6 C pz
208 3.598470 9 N s 238 3.606302 10 C px
Vector 134 Occ=0.000000D+00 E= 2.945528D-01
MO Center= -8.6D-02, -1.1D+00, 7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.624303 9 N s 266 -11.572532 11 N s
210 -6.385139 9 N py 15 5.172050 1 C px
178 5.055172 7 H s 43 -4.533238 2 C s
44 -4.549232 2 C px 73 4.529860 3 C px
74 4.524484 3 C py 188 4.468859 8 H s
Vector 135 Occ=0.000000D+00 E= 2.966324D-01
MO Center= -5.8D-02, -1.8D+00, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.016706 1 C py 295 9.123637 12 N s
15 8.567813 1 C px 73 -8.516199 3 C px
131 -7.915772 5 C px 101 7.819682 4 C s
160 -7.242044 6 C px 132 6.879755 5 C py
266 -6.626138 11 N s 188 6.503781 8 H s
Vector 136 Occ=0.000000D+00 E= 3.004378D-01
MO Center= -2.0D-01, -5.8D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 16.250804 1 C px 44 -13.808179 2 C px
16 -13.424180 1 C py 161 12.710317 6 C py
353 -11.686103 14 N s 132 -11.611560 5 C py
73 9.926086 3 C px 131 8.511178 5 C px
159 7.661207 6 C s 188 -6.884508 8 H s
Vector 137 Occ=0.000000D+00 E= 3.038361D-01
MO Center= 4.8D-02, -7.5D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.990948 1 C py 295 11.064371 12 N s
208 -10.546602 9 N s 74 7.464238 3 C py
15 7.382262 1 C px 45 -7.171728 2 C py
73 7.174728 3 C px 43 -6.514579 2 C s
324 -6.214905 13 O s 178 5.959741 7 H s
Vector 138 Occ=0.000000D+00 E= 3.103317D-01
MO Center= 1.3D-01, 4.4D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 33.143243 9 N s 16 -20.792045 1 C py
266 -12.332751 11 N s 237 10.870800 10 C s
160 10.798624 6 C px 74 -8.191668 3 C py
101 -8.166301 4 C s 15 -8.084004 1 C px
210 -8.053372 9 N py 355 7.861559 14 N py
Vector 139 Occ=0.000000D+00 E= 3.156261D-01
MO Center= -5.2D-01, 4.4D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.492104 11 N s 295 8.833409 12 N s
297 8.208056 12 N py 296 7.960943 12 N px
538 -7.236502 23 O s 15 6.964110 1 C px
160 -5.850544 6 C px 44 -5.644699 2 C px
237 -5.283238 10 C s 10 5.153697 1 C s
Vector 140 Occ=0.000000D+00 E= 3.239384D-01
MO Center= 4.0D-02, 7.2D-01, 5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.794585 9 N py 16 -7.565323 1 C py
295 6.741037 12 N s 353 -6.636437 14 N s
269 5.400552 11 N pz 237 -5.214921 10 C s
266 -5.052919 11 N s 17 -4.489693 1 C pz
74 -4.131920 3 C py 297 -3.322368 12 N py
Vector 141 Occ=0.000000D+00 E= 3.287388D-01
MO Center= -8.1D-01, 3.7D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.128438 2 C px 15 -9.766244 1 C px
266 7.458940 11 N s 353 7.232876 14 N s
160 7.064461 6 C px 46 -6.527036 2 C pz
131 -5.815450 5 C px 73 -5.764595 3 C px
296 -5.536146 12 N px 354 -4.981471 14 N px
Vector 142 Occ=0.000000D+00 E= 3.291083D-01
MO Center= 9.1D-01, 4.9D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.582302 1 C px 162 7.304336 6 C pz
16 -7.213700 1 C py 44 -6.792160 2 C px
17 -5.997231 1 C pz 208 5.928949 9 N s
296 5.183967 12 N px 356 -5.065344 14 N pz
297 4.177628 12 N py 237 -4.062568 10 C s
Vector 143 Occ=0.000000D+00 E= 3.354681D-01
MO Center= 6.2D-01, 1.4D+00, 6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 52.314163 11 N s 16 -23.282731 1 C py
208 -19.873164 9 N s 101 -12.407171 4 C s
211 -12.421716 9 N pz 269 -9.970729 11 N pz
209 -8.952088 9 N px 268 -8.827775 11 N py
14 -7.814242 1 C s 267 -7.624353 11 N px
Vector 144 Occ=0.000000D+00 E= 3.369932D-01
MO Center= 5.6D-02, 7.2D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 45.940532 11 N s 16 -28.289032 1 C py
101 -14.858287 4 C s 208 -13.198429 9 N s
211 -12.871579 9 N pz 14 -11.951764 1 C s
237 11.771398 10 C s 210 -8.873533 9 N py
44 -8.767627 2 C px 297 8.522420 12 N py
Vector 145 Occ=0.000000D+00 E= 3.404731D-01
MO Center= -6.6D-01, -5.1D-01, -1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.218691 6 C px 16 5.126921 1 C py
46 -4.904996 2 C pz 354 -4.917209 14 N px
178 4.358778 7 H s 102 4.269847 4 C px
103 4.153760 4 C py 17 4.048686 1 C pz
237 -3.711236 10 C s 268 3.603044 11 N py
Vector 146 Occ=0.000000D+00 E= 3.441604D-01
MO Center= 2.3D-02, -5.1D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 29.488520 11 N s 16 -11.384432 1 C py
210 -10.302605 9 N py 324 -8.533727 13 O s
14 -8.101695 1 C s 131 -7.340621 5 C px
211 -7.216821 9 N pz 160 6.781993 6 C px
101 -6.678811 4 C s 209 -5.970737 9 N px
Vector 147 Occ=0.000000D+00 E= 3.485196D-01
MO Center= -2.4D-01, 5.4D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.130950 9 N s 268 5.868682 11 N py
15 -5.144434 1 C px 103 5.152015 4 C py
210 -4.920219 9 N py 353 4.884194 14 N s
160 4.742613 6 C px 159 -4.500196 6 C s
324 3.993402 13 O s 499 -3.909654 21 O s
Vector 148 Occ=0.000000D+00 E= 3.558697D-01
MO Center= 3.3D-01, 5.6D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.530490 1 C py 208 -16.239805 9 N s
237 -13.212293 10 C s 268 11.448335 11 N py
210 -9.166205 9 N py 160 -8.999184 6 C px
101 7.703377 4 C s 354 6.614091 14 N px
499 -6.067058 21 O s 45 5.443026 2 C py
Vector 149 Occ=0.000000D+00 E= 3.604224D-01
MO Center= -5.3D-01, -6.3D-02, -4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.720809 2 C py 237 -9.040693 10 C s
266 -8.227906 11 N s 74 -7.906162 3 C py
155 -6.835534 6 C s 354 -5.569138 14 N px
43 4.890859 2 C s 103 4.901083 4 C py
160 4.800067 6 C px 161 4.642622 6 C py
Vector 150 Occ=0.000000D+00 E= 3.693967D-01
MO Center= 8.5D-01, -1.9D-01, 4.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.056139 1 C py 208 -25.744110 9 N s
237 -12.575299 10 C s 266 11.763461 11 N s
103 9.927968 4 C py 101 9.455111 4 C s
355 -8.897134 14 N py 412 -8.008508 18 O s
160 -7.005835 6 C px 15 6.232145 1 C px
Vector 151 Occ=0.000000D+00 E= 3.740008D-01
MO Center= -1.2D+00, -4.0D-01, 4.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.301631 1 C py 103 8.555369 4 C py
237 -8.332645 10 C s 160 7.399041 6 C px
266 -6.657563 11 N s 295 6.038721 12 N s
73 5.858364 3 C px 296 -5.498101 12 N px
161 5.210456 6 C py 297 -5.085611 12 N py
Vector 152 Occ=0.000000D+00 E= 3.794594D-01
MO Center= -5.3D-01, 4.7D-02, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.496775 4 C py 353 -11.053220 14 N s
74 -10.146778 3 C py 266 -9.640598 11 N s
44 -8.823460 2 C px 45 8.717353 2 C py
15 5.575453 1 C px 412 5.496942 18 O s
296 5.189257 12 N px 161 5.080942 6 C py
Vector 153 Occ=0.000000D+00 E= 3.800746D-01
MO Center= 6.0D-01, 3.7D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.769511 1 C py 266 -13.619905 11 N s
237 -11.248882 10 C s 101 11.061603 4 C s
353 -8.768751 14 N s 132 7.994960 5 C py
17 7.501618 1 C pz 14 7.153892 1 C s
74 6.918916 3 C py 46 -6.730994 2 C pz
Vector 154 Occ=0.000000D+00 E= 3.829666D-01
MO Center= 7.4D-02, 8.9D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 30.678157 9 N s 266 -29.970997 11 N s
268 13.148530 11 N py 295 -12.550497 12 N s
211 11.926348 9 N pz 355 9.237309 14 N py
470 8.430214 20 O s 160 7.095730 6 C px
15 -6.717100 1 C px 441 -6.542656 19 O s
Vector 155 Occ=0.000000D+00 E= 3.869244D-01
MO Center= 1.6D-01, 8.0D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.958499 1 C py 237 -16.477467 10 C s
266 -14.645099 11 N s 101 11.147315 4 C s
295 10.034074 12 N s 209 9.803287 9 N px
44 9.228406 2 C px 74 9.249289 3 C py
353 -7.204886 14 N s 208 -7.157579 9 N s
Vector 156 Occ=0.000000D+00 E= 4.041935D-01
MO Center= -7.8D-01, 1.1D+00, 5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.710119 11 N s 295 -20.387122 12 N s
208 -15.455726 9 N s 237 9.927006 10 C s
567 7.620269 24 O s 470 -7.119086 20 O s
17 6.954142 1 C pz 267 -6.365504 11 N px
268 -6.160225 11 N py 211 -6.078888 9 N pz
Vector 157 Occ=0.000000D+00 E= 4.059651D-01
MO Center= 5.2D-01, 2.5D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 30.048457 11 N s 295 13.575713 12 N s
470 -13.105503 20 O s 353 -11.851495 14 N s
45 -8.758188 2 C py 103 -8.307469 4 C py
237 7.679337 10 C s 160 7.498866 6 C px
44 7.344127 2 C px 208 -7.370389 9 N s
Vector 158 Occ=0.000000D+00 E= 4.104444D-01
MO Center= 2.9D-01, 6.2D-03, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 20.068317 6 C px 15 -17.211959 1 C px
44 16.769437 2 C px 266 -14.112459 11 N s
17 11.862805 1 C pz 296 -10.733981 12 N px
354 -10.152506 14 N px 353 -10.028649 14 N s
46 -9.063447 2 C pz 162 -8.586117 6 C pz
Vector 159 Occ=0.000000D+00 E= 4.117759D-01
MO Center= 5.3D-01, 1.8D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 32.109004 1 C py 353 23.391995 14 N s
266 -21.463820 11 N s 295 20.311550 12 N s
208 -16.783753 9 N s 101 16.515678 4 C s
74 15.940284 3 C py 132 14.612092 5 C py
44 14.452624 2 C px 160 -13.712346 6 C px
Vector 160 Occ=0.000000D+00 E= 4.239730D-01
MO Center= 6.4D-01, 8.6D-02, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 27.105655 9 N s 353 22.868121 14 N s
266 -19.420256 11 N s 237 13.415897 10 C s
161 -12.569713 6 C py 269 11.049339 11 N pz
17 -9.284115 1 C pz 16 -8.936946 1 C py
160 -7.253430 6 C px 159 -7.161325 6 C s
Vector 161 Occ=0.000000D+00 E= 4.339432D-01
MO Center= 6.2D-01, -3.4D-02, -4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 30.656169 1 C py 266 -20.980880 11 N s
101 13.775848 4 C s 353 13.377041 14 N s
412 -10.924221 18 O s 470 10.819018 20 O s
295 -9.567536 12 N s 208 -9.100601 9 N s
268 8.525886 11 N py 14 7.612461 1 C s
Vector 162 Occ=0.000000D+00 E= 4.385977D-01
MO Center= -2.8D-01, 5.5D-02, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.366055 9 N s 295 15.067927 12 N s
210 13.153557 9 N py 269 10.871071 11 N pz
353 10.873611 14 N s 268 -10.744383 11 N py
567 -9.265045 24 O s 412 -9.045351 18 O s
470 -7.925914 20 O s 160 -7.810072 6 C px
Vector 163 Occ=0.000000D+00 E= 4.490576D-01
MO Center= 3.3D-01, 2.7D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.913242 6 C px 268 -9.797077 11 N py
470 -9.019048 20 O s 44 8.499325 2 C px
237 8.124624 10 C s 10 8.018340 1 C s
15 -8.032520 1 C px 45 -7.819069 2 C py
499 7.033438 21 O s 211 -6.780377 9 N pz
Vector 164 Occ=0.000000D+00 E= 4.593509D-01
MO Center= -1.8D-01, -4.9D-01, -9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.740857 11 N s 295 23.615213 12 N s
45 -11.439798 2 C py 208 -10.650710 9 N s
44 10.199790 2 C px 353 10.170516 14 N s
538 -8.631917 23 O s 210 -7.042211 9 N py
269 -6.752949 11 N pz 499 -6.421341 21 O s
Vector 165 Occ=0.000000D+00 E= 4.627943D-01
MO Center= -2.2D-01, 3.2D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.881838 1 C py 210 -9.873194 9 N py
268 8.419384 11 N py 211 7.699651 9 N pz
208 -7.037988 9 N s 233 6.618038 10 C s
209 6.217399 9 N px 567 -6.104117 24 O s
269 -5.085008 11 N pz 101 5.027430 4 C s
Vector 166 Occ=0.000000D+00 E= 4.644754D-01
MO Center= -4.0D-01, -4.5D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 22.478048 12 N s 538 -13.359793 23 O s
45 -12.585307 2 C py 44 12.406581 2 C px
16 9.605997 1 C py 74 9.226707 3 C py
441 8.301090 19 O s 297 7.662654 12 N py
103 -7.545237 4 C py 355 -6.470007 14 N py
Vector 167 Occ=0.000000D+00 E= 4.816587D-01
MO Center= -5.4D-02, -3.4D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 29.367079 11 N s 16 -10.578927 1 C py
499 -7.678414 21 O s 208 -7.454817 9 N s
269 -6.728143 11 N pz 101 -6.215695 4 C s
68 -5.901492 3 C s 160 5.567001 6 C px
470 -4.195120 20 O s 14 -4.100832 1 C s
Vector 168 Occ=0.000000D+00 E= 4.827130D-01
MO Center= 6.0D-01, 2.0D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 30.565810 11 N s 353 28.757735 14 N s
470 -17.681454 20 O s 441 -17.428066 19 O s
268 -12.493452 11 N py 161 -11.301338 6 C py
15 -8.994256 1 C px 16 -9.028164 1 C py
101 -8.361951 4 C s 14 -8.062344 1 C s
Vector 169 Occ=0.000000D+00 E= 4.878244D-01
MO Center= -4.0D-01, -4.3D-01, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 10.033098 21 O s 538 8.764645 23 O s
567 -7.643443 24 O s 412 5.869398 18 O s
266 -5.543094 11 N s 157 -4.453064 6 C py
208 4.444738 9 N s 470 -4.222592 20 O s
269 4.129545 11 N pz 128 -4.043667 5 C py
Vector 170 Occ=0.000000D+00 E= 4.917491D-01
MO Center= 1.5D-01, -6.9D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 15.893857 18 O s 16 -14.345600 1 C py
353 -13.493935 14 N s 160 12.015019 6 C px
355 11.292969 14 N py 354 -7.494107 14 N px
567 7.478147 24 O s 441 -7.194579 19 O s
39 -6.867912 2 C s 210 -6.633544 9 N py
Vector 171 Occ=0.000000D+00 E= 4.950100D-01
MO Center= -7.1D-01, -3.2D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 22.078722 23 O s 295 -18.913279 12 N s
297 -15.835509 12 N py 412 -11.166297 18 O s
44 -10.894511 2 C px 45 10.696843 2 C py
441 10.654391 19 O s 16 -9.684960 1 C py
355 -9.643882 14 N py 74 -7.758551 3 C py
Vector 172 Occ=0.000000D+00 E= 5.028921D-01
MO Center= -8.9D-01, -3.4D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 15.268000 24 O s 297 13.315862 12 N py
538 -10.867197 23 O s 353 9.443679 14 N s
296 8.492384 12 N px 499 -7.920637 21 O s
16 -7.440422 1 C py 266 7.297751 11 N s
295 -6.724193 12 N s 237 6.581054 10 C s
center of mass
--------------
x = 0.00263001 y = -0.02947238 z = 0.02116341
moments of inertia (a.u.)
------------------
3939.135055479405 -273.747265664741 424.877056920424
-273.747265664741 3715.891109530275 -521.233979476118
424.877056920424 -521.233979476118 6527.268900002971
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.486917 0.714931 0.714931 -1.916779
1 0 1 0 -2.241245 1.666193 1.666193 -5.573631
1 0 0 1 -1.572236 0.274972 0.274972 -2.122179
2 2 0 0 -91.709358 -844.455335 -844.455335 1597.201312
2 1 1 0 -6.802569 -66.947274 -66.947274 127.091979
2 1 0 1 1.644249 106.534331 106.534331 -211.424414
2 0 2 0 -68.887302 -928.027159 -928.027159 1787.167015
2 0 1 1 -3.999849 -127.483821 -127.483821 250.967794
2 0 0 2 -77.194741 -185.840269 -185.840269 294.485798
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.199968 0.153939 -0.280287 -0.003553 -0.005617 -0.003080
2 C -2.539732 -1.103663 0.111168 -0.022293 0.010890 0.006292
3 C -2.721261 -3.724593 -0.071637 0.004743 -0.001470 -0.000897
4 C -0.608505 -5.171673 -0.598205 -0.010400 -0.004569 0.001481
5 C 1.711469 -3.997880 -0.969496 -0.000104 -0.000524 0.000439
6 C 1.933884 -1.378677 -0.837606 0.023694 0.008353 -0.004402
7 H -4.515748 -4.649511 0.235342 -0.001477 -0.002445 0.000446
8 H 3.359172 -5.126484 -1.399691 -0.000062 -0.003191 -0.000651
9 N -0.007661 2.825821 -0.132365 0.002495 0.007780 0.001236
10 C -1.067023 4.522010 -2.017565 -0.000735 -0.010783 0.004890
11 N 1.342926 3.861983 1.824934 -0.008257 -0.009158 -0.016119
12 N -4.874208 0.180202 0.799740 0.021237 -0.010680 -0.011121
13 O -0.907920 -7.692374 -0.726923 0.013281 0.007804 -0.001856
14 N 4.447580 -0.395366 -1.386521 -0.022254 -0.009393 0.009188
15 H -2.385867 5.858770 -1.151328 -0.002907 0.004380 0.001504
16 H -2.057265 3.413070 -3.452650 -0.002822 -0.000257 -0.005379
17 H 0.455430 5.589684 -2.935284 0.003015 0.003309 -0.002273
18 O 6.119844 -1.994837 -1.708450 0.006311 -0.010691 -0.003146
19 O 4.788731 1.898509 -1.603280 0.005471 0.015709 -0.002102
20 O 2.219666 2.425427 3.437398 0.006009 0.002976 0.009764
21 O 1.565601 6.171393 1.868399 0.005473 0.008151 0.008442
22 H 0.588296 -8.646962 -1.092427 -0.006037 -0.005317 0.000596
23 O -4.840571 2.452406 1.320588 -0.001604 0.014977 0.004992
24 O -6.792157 -1.150205 0.901657 -0.009224 -0.010233 0.001755
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 56.88 |
----------------------------------------
| WALL | 0.03 | 64.03 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -1015.92407077 -3.1D-02 0.01647 0.00427 0.08933 0.35815 1664.7
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 1.42085 0.00838
2 Stretch 1 6 1.42120 0.00893
3 Stretch 1 9 1.41972 0.00665
4 Stretch 2 3 1.39362 0.00487
5 Stretch 2 12 1.45617 -0.01269
6 Stretch 3 4 1.38348 0.00003
7 Stretch 3 7 1.08060 0.00247
8 Stretch 4 5 1.38983 0.00262
9 Stretch 4 13 1.34500 -0.00326
10 Stretch 5 6 1.39276 0.00488
11 Stretch 5 8 1.08109 0.00185
12 Stretch 6 14 1.45758 -0.01190
13 Stretch 9 10 1.45435 0.00012
14 Stretch 9 11 1.37268 0.00404
15 Stretch 10 15 1.09434 0.00532
16 Stretch 10 16 1.09346 0.00522
17 Stretch 10 17 1.09733 0.00492
18 Stretch 11 20 1.23338 0.00718
19 Stretch 11 21 1.22797 0.00879
20 Stretch 12 23 1.23371 0.01569
21 Stretch 12 24 1.23638 0.01348
22 Stretch 13 22 0.95889 -0.00231
23 Stretch 14 18 1.23633 0.01227
24 Stretch 14 19 1.23257 0.01647
25 Bend 1 2 3 121.06952 -0.00275
26 Bend 1 2 12 123.86414 0.00452
27 Bend 1 6 5 120.74105 -0.00357
28 Bend 1 6 14 124.24431 0.00569
29 Bend 1 9 10 123.31173 -0.00261
30 Bend 1 9 11 118.47242 0.00158
31 Bend 2 1 6 117.08653 -0.00085
32 Bend 2 1 9 121.39152 0.00026
33 Bend 2 3 4 120.60575 0.00255
34 Bend 2 3 7 120.05996 -0.00049
35 Bend 2 12 23 119.89299 0.00279
36 Bend 2 12 24 116.20938 -0.00313
37 Bend 3 2 12 115.03777 -0.00177
38 Bend 3 4 5 119.66589 0.00254
39 Bend 3 4 13 117.64146 -0.00024
40 Bend 4 3 7 119.32307 -0.00206
41 Bend 4 5 6 120.81871 0.00208
42 Bend 4 5 8 119.68957 -0.00247
43 Bend 4 13 22 115.81068 0.00741
44 Bend 5 4 13 122.69265 -0.00230
45 Bend 5 6 14 114.98618 -0.00211
46 Bend 6 1 9 121.52129 0.00059
47 Bend 6 5 8 119.48235 0.00039
48 Bend 6 14 18 115.86610 -0.00386
49 Bend 6 14 19 120.25089 0.00385
50 Bend 9 10 15 110.94277 0.00021
51 Bend 9 10 16 109.26245 0.00240
52 Bend 9 10 17 109.77594 -0.00001
53 Bend 9 11 20 118.14276 0.00385
54 Bend 9 11 21 117.49237 0.00390
55 Bend 10 9 11 118.14778 0.00103
56 Bend 15 10 16 109.40197 -0.00085
57 Bend 15 10 17 108.71028 -0.00078
58 Bend 16 10 17 108.71121 -0.00102
59 Bend 18 14 19 123.81855 -0.00004
60 Bend 20 11 21 124.35656 -0.00776
61 Bend 23 12 24 123.85302 0.00027
62 Torsion 1 2 3 4 1.11934 -0.00015
63 Torsion 1 2 3 7 179.89235 -0.00004
64 Torsion 1 2 12 23 -7.20592 -0.00067
65 Torsion 1 2 12 24 175.13018 0.00106
66 Torsion 1 6 5 4 1.00371 -0.00026
67 Torsion 1 6 5 8 179.88685 -0.00017
68 Torsion 1 6 14 18 176.54463 0.00105
69 Torsion 1 6 14 19 -6.26491 -0.00005
70 Torsion 1 9 10 15 122.97810 0.00038
71 Torsion 1 9 10 16 2.27900 -0.00027
72 Torsion 1 9 10 17 -116.84935 -0.00047
73 Torsion 1 9 11 20 -3.61638 -0.00015
74 Torsion 1 9 11 21 177.38606 0.00026
75 Torsion 2 1 6 5 -0.43941 0.00032
76 Torsion 2 1 6 14 177.52063 0.00045
77 Torsion 2 1 9 10 -70.94623 0.00098
78 Torsion 2 1 9 11 112.11348 0.00082
79 Torsion 2 3 4 5 -0.55492 0.00017
80 Torsion 2 3 4 13 179.42495 0.00010
81 Torsion 3 2 1 6 -0.60864 -0.00006
82 Torsion 3 2 1 9 179.10019 -0.00002
83 Torsion 3 2 12 23 170.86335 -0.00063
84 Torsion 3 2 12 24 -6.80055 0.00110
85 Torsion 3 4 5 6 -0.50230 -0.00003
86 Torsion 3 4 5 8 -179.38315 -0.00016
87 Torsion 3 4 13 22 -179.92564 -0.00005
88 Torsion 4 3 2 12 -177.00896 -0.00035
89 Torsion 4 5 6 14 -177.13591 -0.00054
90 Torsion 5 4 3 7 -179.33690 0.00003
91 Torsion 5 4 13 22 0.05357 -0.00012
92 Torsion 5 6 1 9 179.85217 0.00029
93 Torsion 5 6 14 18 -5.38968 0.00114
94 Torsion 5 6 14 19 171.80078 0.00004
95 Torsion 6 1 2 12 177.34903 0.00002
96 Torsion 6 1 9 10 108.74966 0.00101
97 Torsion 6 1 9 11 -68.19063 0.00086
98 Torsion 6 5 4 13 179.51889 0.00003
99 Torsion 7 3 2 12 1.76405 -0.00023
100 Torsion 7 3 4 13 0.64297 -0.00003
101 Torsion 8 5 4 13 0.63804 -0.00009
102 Torsion 8 5 6 14 1.74723 -0.00045
103 Torsion 9 1 2 12 -2.94214 0.00005
104 Torsion 9 1 6 14 -2.18779 0.00042
105 Torsion 10 9 11 20 179.28343 -0.00018
106 Torsion 10 9 11 21 0.28587 0.00022
107 Torsion 11 9 10 15 -60.07228 0.00055
108 Torsion 11 9 10 16 179.22863 -0.00009
109 Torsion 11 9 10 17 60.10027 -0.00030
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.36831E-07
Largest S eigenvalue : 4.77517E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.37D-07 3.96D-07 4.30D-07 1.62D-06 3.34D-06 4.78D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 1632.8
Time prior to 1st pass: 1632.8
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9126855317 -2.45D+03 1.36D-03 1.19D-01 1658.0
d= 0,ls=0.0,diis 2 -1015.9263842458 -1.37D-02 3.36D-04 9.11D-03 1679.6
d= 0,ls=0.0,diis 3 -1015.9223125791 4.07D-03 2.65D-04 5.30D-02 1701.2
d= 0,ls=0.0,diis 4 -1015.9271349971 -4.82D-03 5.68D-05 1.28D-03 1722.9
d= 0,ls=0.0,diis 5 -1015.9272250637 -9.01D-05 3.24D-05 3.56D-04 1744.6
d= 0,ls=0.0,diis 6 -1015.9272586359 -3.36D-05 7.64D-06 1.91D-05 1766.2
d= 0,ls=0.0,diis 7 -1015.9272603521 -1.72D-06 3.26D-06 4.03D-06 1787.9
d= 0,ls=0.0,diis 8 -1015.9272606682 -3.16D-07 1.31D-06 8.04D-07 1809.6
Total DFT energy = -1015.927260668240
One electron energy = -4229.950395736154
Coulomb energy = 1911.077203834887
Exchange-Corr. energy = -127.896602752424
Nuclear repulsion energy = 1430.842533985450
Numeric. integr. density = 132.000017946304
Total iterative time = 176.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023432D+01
MO Center= -5.4D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565242 10 C s 225 0.452879 10 C s
Vector 19 Occ=2.000000D+00 E=-1.271940D+00
MO Center= -2.0D+00, 2.7D-01, 3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.359055 12 N s 530 0.246067 23 O s
559 0.238320 24 O s
Vector 20 Occ=2.000000D+00 E=-1.271041D+00
MO Center= 1.7D+00, 6.7D-02, -5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.353013 14 N s 433 0.245040 19 O s
404 0.232354 18 O s 287 -0.152451 12 N s
Vector 21 Occ=2.000000D+00 E=-1.260555D+00
MO Center= 8.3D-01, 1.9D+00, 9.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.393172 11 N s 491 0.242068 21 O s
462 0.230603 20 O s
Vector 22 Occ=2.000000D+00 E=-1.131268D+00
MO Center= -3.4D-01, -3.9D+00, -3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504065 13 O s 320 0.351430 13 O s
312 -0.171309 13 O s
Vector 23 Occ=2.000000D+00 E=-1.097140D+00
MO Center= -2.4D+00, 2.4D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.341503 24 O s 530 -0.333497 23 O s
534 -0.256700 23 O s 563 0.254261 24 O s
289 -0.173617 12 N py
Vector 24 Occ=2.000000D+00 E=-1.096277D+00
MO Center= 2.2D+00, -2.9D-02, -7.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.342369 18 O s 433 -0.331849 19 O s
408 0.255487 18 O s 437 -0.252684 19 O s
347 -0.187791 14 N py
Vector 25 Occ=2.000000D+00 E=-1.080203D+00
MO Center= 8.6D-01, 2.1D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 -0.346865 20 O s 491 0.347350 21 O s
466 -0.257538 20 O s 495 0.253189 21 O s
260 0.200528 11 N py
Vector 26 Occ=2.000000D+00 E=-1.017079D+00
MO Center= 1.2D-01, 1.2D+00, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400433 9 N s 204 0.239970 9 N s
6 0.174114 1 C s 208 -0.158576 9 N s
462 -0.151587 20 O s
Vector 27 Occ=2.000000D+00 E=-9.415216D-01
MO Center= -1.5D-01, -8.2D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.215791 2 C s 151 0.213176 6 C s
64 0.182036 3 C s 122 0.182576 5 C s
Vector 28 Occ=2.000000D+00 E=-8.776875D-01
MO Center= -1.7D-01, -7.3D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.260830 2 C s 151 -0.260706 6 C s
122 -0.159301 5 C s 353 0.156937 14 N s
64 0.155018 3 C s 295 -0.152152 12 N s
Vector 29 Occ=2.000000D+00 E=-8.360078D-01
MO Center= -2.2D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.279650 4 C s 64 0.177335 3 C s
6 -0.175672 1 C s 122 0.163346 5 C s
Vector 30 Occ=2.000000D+00 E=-7.763789D-01
MO Center= -5.6D-02, 8.8D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.188834 1 C s 258 -0.186407 11 N s
229 0.167885 10 C s
Vector 31 Occ=2.000000D+00 E=-7.716905D-01
MO Center= -2.6D-01, 1.2D+00, -4.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.327180 10 C s 6 -0.183174 1 C s
Vector 32 Occ=2.000000D+00 E=-7.564882D-01
MO Center= 2.7D-02, -1.5D+00, -3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.284680 5 C s 64 -0.258089 3 C s
345 -0.161691 14 N s
Vector 33 Occ=2.000000D+00 E=-6.997968D-01
MO Center= -4.3D-01, -1.1D+00, -1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.214680 4 C s 318 0.156501 13 O py
Vector 34 Occ=2.000000D+00 E=-6.502716D-01
MO Center= -1.9D-01, -6.6D-01, -2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.164341 12 N s 151 0.158515 6 C s
Vector 35 Occ=2.000000D+00 E=-6.377942D-01
MO Center= 3.6D-01, -3.0D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.207737 14 N s 437 -0.171980 19 O s
408 -0.161221 18 O s 433 -0.156652 19 O s
404 -0.152725 18 O s
Vector 36 Occ=2.000000D+00 E=-6.153871D-01
MO Center= -6.8D-01, -9.2D-01, -8.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.188044 24 O s 16 0.180529 1 C py
287 -0.172027 12 N s 559 0.166745 24 O s
534 0.163953 23 O s
Vector 37 Occ=2.000000D+00 E=-5.905578D-01
MO Center= 3.5D-01, -4.6D-01, -1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.148688 6 C py
Vector 38 Occ=2.000000D+00 E=-5.882964D-01
MO Center= 6.7D-01, 1.4D+00, 8.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.359905 9 N s 266 -0.255373 11 N s
466 -0.246987 20 O s 258 0.224614 11 N s
462 -0.224938 20 O s 495 -0.215545 21 O s
491 -0.196542 21 O s 262 0.164534 11 N s
Vector 39 Occ=2.000000D+00 E=-5.789146D-01
MO Center= 5.9D-02, 2.1D-01, 2.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.144647 11 N s 7 -0.142539 1 C px
437 0.135369 19 O s
Vector 40 Occ=2.000000D+00 E=-5.759358D-01
MO Center= -2.3D+00, 2.2D-01, 4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.316919 12 N pz 286 0.208344 12 N pz
294 0.196811 12 N pz 562 0.164872 24 O pz
533 0.154121 23 O pz
Vector 41 Occ=2.000000D+00 E=-5.734437D-01
MO Center= 2.0D+00, -1.0D-01, -5.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.251127 14 N pz 266 0.203684 11 N s
344 0.164569 14 N pz 352 0.162346 14 N pz
Vector 42 Occ=2.000000D+00 E=-5.640345D-01
MO Center= 1.2D+00, 8.4D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.197758 11 N px 408 -0.183723 18 O s
266 -0.177004 11 N s 208 0.163406 9 N s
Vector 43 Occ=2.000000D+00 E=-5.596590D-01
MO Center= -1.6D+00, -1.2D+00, 6.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.222071 24 O s 559 0.188052 24 O s
288 0.177806 12 N px 16 0.166984 1 C py
Vector 44 Occ=2.000000D+00 E=-5.543285D-01
MO Center= -1.7D-02, 1.6D+00, 1.9D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.184268 21 O s 260 -0.153481 11 N py
491 0.154143 21 O s
Vector 45 Occ=2.000000D+00 E=-5.481293D-01
MO Center= 2.1D-01, -1.0D-02, -2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.204701 19 O s 347 -0.172611 14 N py
435 0.166254 19 O py 433 0.160931 19 O s
534 0.159883 23 O s
Vector 46 Occ=2.000000D+00 E=-5.306702D-01
MO Center= 5.8D-01, -8.0D-02, -4.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.164836 19 O s
Vector 47 Occ=2.000000D+00 E=-5.143435D-01
MO Center= -3.7D-02, 6.2D-01, 5.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.180183 20 O s 495 -0.172601 21 O s
493 -0.151044 21 O py
Vector 48 Occ=2.000000D+00 E=-4.856657D-01
MO Center= -5.3D-01, -3.9D-01, -6.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153124 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804432D-01
MO Center= -3.4D-01, -2.5D+00, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.241837 13 O pz 323 0.209168 13 O pz
96 0.203022 4 C pz 315 0.164739 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.669691D-01
MO Center= -3.1D-02, -1.2D+00, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.135126 13 O px 65 -0.130494 3 C px
230 -0.129301 10 C px 186 -0.122964 8 H s
Vector 51 Occ=2.000000D+00 E=-4.553618D-01
MO Center= -4.0D-01, 1.2D+00, -6.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.184774 10 C px 370 -0.158566 15 H s
Vector 52 Occ=2.000000D+00 E=-4.443927D-01
MO Center= -4.8D-01, 1.9D+00, -1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222643 10 C py 380 -0.219147 16 H s
227 0.159165 10 C py 266 0.155695 11 N s
235 0.151141 10 C py 379 -0.151367 16 H s
Vector 53 Occ=2.000000D+00 E=-4.347947D-01
MO Center= -4.3D-01, -3.1D+00, -3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.254159 13 O px 320 -0.213856 13 O s
321 0.201790 13 O px 98 -0.184159 4 C px
313 0.178157 13 O px 94 -0.172659 4 C px
Vector 54 Occ=2.000000D+00 E=-4.131471D-01
MO Center= -2.5D-01, -1.2D+00, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.225050 13 O pz 323 0.200414 13 O pz
9 -0.174609 1 C pz 154 -0.154991 6 C pz
315 0.153690 13 O pz 266 -0.150149 11 N s
Vector 55 Occ=2.000000D+00 E=-3.586125D-01
MO Center= -1.1D+00, 1.1D-01, 1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.208749 23 O px 535 0.196673 23 O px
560 0.169439 24 O px
Vector 56 Occ=2.000000D+00 E=-3.566150D-01
MO Center= 3.7D-01, 4.8D-01, -2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.228939 19 O px 438 0.215744 19 O px
160 -0.177131 6 C px 430 0.160797 19 O px
531 0.150622 23 O px
Vector 57 Occ=2.000000D+00 E=-3.523670D-01
MO Center= 1.7D+00, 1.6D-01, -5.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.280740 19 O pz 407 -0.258012 18 O pz
440 0.257412 19 O pz 411 -0.235617 18 O pz
432 0.193156 19 O pz 403 -0.177156 18 O pz
Vector 58 Occ=2.000000D+00 E=-3.520355D-01
MO Center= -1.4D+00, 3.4D-01, 1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.271871 23 O pz 266 -0.260947 11 N s
537 0.247871 23 O pz 562 -0.212883 24 O pz
566 -0.192724 24 O pz 529 0.187148 23 O pz
16 0.175838 1 C py
Vector 59 Occ=2.000000D+00 E=-3.437509D-01
MO Center= 5.5D-01, 1.0D+00, 7.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.264911 9 N s 465 0.178296 20 O pz
494 0.163102 21 O pz 469 0.156293 20 O pz
492 0.154652 21 O px 498 0.150284 21 O pz
Vector 60 Occ=2.000000D+00 E=-3.379249D-01
MO Center= -5.6D-03, 5.5D-01, 3.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.250479 1 C py 208 -0.243487 9 N s
494 -0.159036 21 O pz 531 0.157721 23 O px
Vector 61 Occ=2.000000D+00 E=-3.348568D-01
MO Center= 1.6D+00, -5.4D-02, -4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.256153 18 O py 410 0.230785 18 O py
402 0.179116 18 O py 434 -0.175493 19 O px
438 -0.171036 19 O px 405 0.161521 18 O px
409 0.161679 18 O px 16 -0.159380 1 C py
441 0.155169 19 O s
Vector 62 Occ=2.000000D+00 E=-3.330491D-01
MO Center= -1.8D+00, -1.0D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.220684 24 O py 531 0.213561 23 O px
535 0.203979 23 O px 565 0.195872 24 O py
297 -0.158123 12 N py 557 0.154354 24 O py
Vector 63 Occ=2.000000D+00 E=-3.258486D-01
MO Center= 1.0D+00, 1.7D+00, 1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.263182 20 O px 492 -0.249030 21 O px
467 0.240469 20 O px 496 -0.224868 21 O px
459 0.181158 20 O px 488 -0.171323 21 O px
Vector 64 Occ=2.000000D+00 E=-3.190291D-01
MO Center= 4.4D-01, 4.5D-01, 6.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.212983 20 O py 468 0.189265 20 O py
494 -0.183390 21 O pz 498 -0.169061 21 O pz
469 0.153778 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.986231D-01
MO Center= 2.7D-01, 7.4D-01, 3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.197007 21 O pz 498 0.186070 21 O pz
464 -0.165209 20 O py 201 0.157890 9 N px
Vector 66 Occ=2.000000D+00 E=-2.812170D-01
MO Center= 1.6D-02, 3.3D-01, -8.6D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.235647 9 N px 201 0.234298 9 N px
197 0.157848 9 N px
Vector 67 Occ=0.000000D+00 E=-1.397063D-01
MO Center= -2.4D-01, -6.9D-01, -1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.221007 9 N s 71 -0.212848 3 C pz
129 0.212793 5 C pz 294 0.195038 12 N pz
162 -0.189406 6 C pz 352 -0.188122 14 N pz
133 0.186346 5 C pz 67 -0.174004 3 C pz
290 0.172860 12 N pz 125 0.171281 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.317506D-01
MO Center= -5.3D-02, 2.1D-02, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.251657 11 N s 13 -0.250280 1 C pz
352 0.221073 14 N pz 294 0.214522 12 N pz
348 0.195628 14 N pz 9 -0.191455 1 C pz
290 0.190212 12 N pz 411 -0.176775 18 O pz
17 -0.175172 1 C pz 566 -0.171962 24 O pz
Vector 69 Occ=0.000000D+00 E=-6.440986D-02
MO Center= 4.4D-01, 1.2D+00, 6.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.331283 11 N px 16 -0.299807 1 C py
259 0.285759 11 N px 17 0.229240 1 C pz
496 -0.208387 21 O px 265 -0.201895 11 N pz
353 0.197095 14 N s 467 -0.198017 20 O px
255 0.191879 11 N px 100 0.187175 4 C pz
Vector 70 Occ=0.000000D+00 E=-5.158262D-02
MO Center= 3.8D-02, -5.0D-01, 2.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.806194 11 N s 208 -0.395678 9 N s
100 -0.366381 4 C pz 104 -0.285212 4 C pz
237 -0.273899 10 C s 17 -0.262430 1 C pz
133 0.253209 5 C pz 13 -0.245078 1 C pz
96 -0.243054 4 C pz 75 0.192272 3 C pz
Vector 71 Occ=0.000000D+00 E=-4.025938D-02
MO Center= 4.5D-02, -1.3D+00, -2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.561937 8 H s 162 -0.519830 6 C pz
133 0.461777 5 C pz 46 0.402497 2 C pz
518 0.389598 22 H s 131 -0.317453 5 C px
75 -0.312431 3 C pz 158 -0.284654 6 C pz
42 0.280378 2 C pz 208 0.275315 9 N s
Vector 72 Occ=0.000000D+00 E=-3.991851D-02
MO Center= 7.3D-01, -4.0D+00, -7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.090044 8 H s 518 0.997420 22 H s
131 -0.726564 5 C px 517 0.601941 22 H s
160 0.496655 6 C px 237 -0.456415 10 C s
103 0.448560 4 C py 178 0.449651 7 H s
97 -0.409402 4 C s 295 -0.399302 12 N s
Vector 73 Occ=0.000000D+00 E=-1.484624D-02
MO Center= -1.1D+00, 2.9D-01, -1.9D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.192263 10 C s 382 -2.288707 16 H s
353 1.505708 14 N s 178 -1.312873 7 H s
74 -1.112971 3 C py 73 -0.983097 3 C px
233 0.976108 10 C s 101 -0.696084 4 C s
103 0.694347 4 C py 15 -0.684160 1 C px
Vector 74 Occ=0.000000D+00 E= 4.369418D-03
MO Center= -6.4D-01, -1.6D+00, -6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.788736 7 H s 73 3.324782 3 C px
188 -3.010391 8 H s 131 2.499191 5 C px
237 2.501290 10 C s 44 -1.823889 2 C px
15 1.575535 1 C px 74 1.555547 3 C py
160 -1.397845 6 C px 16 1.294368 1 C py
Vector 75 Occ=0.000000D+00 E= 9.172368D-03
MO Center= -1.5D+00, -4.1D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 2.865356 10 C s 178 -2.850090 7 H s
73 -1.929367 3 C px 353 -1.881772 14 N s
160 1.583394 6 C px 131 -1.347869 5 C px
15 -1.292294 1 C px 372 -1.211758 15 H s
72 1.105714 3 C s 392 -0.988673 17 H s
Vector 76 Occ=0.000000D+00 E= 1.251279D-02
MO Center= 6.6D-01, -1.3D+00, -9.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.731043 10 C s 188 4.102790 8 H s
131 -2.845868 5 C px 160 2.232842 6 C px
518 -1.667211 22 H s 103 -1.399705 4 C py
15 -1.270237 1 C px 16 -1.240893 1 C py
132 1.239292 5 C py 353 -1.165975 14 N s
Vector 77 Occ=0.000000D+00 E= 2.688896D-02
MO Center= -4.6D-01, 6.3D-01, -4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 3.564398 12 N s 382 3.376211 16 H s
372 -2.050996 15 H s 208 -2.032325 9 N s
15 1.960808 1 C px 237 1.823602 10 C s
45 -1.589661 2 C py 392 -1.557981 17 H s
160 -1.521287 6 C px 17 1.463599 1 C pz
Vector 78 Occ=0.000000D+00 E= 3.230643D-02
MO Center= -4.4D-01, 5.6D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.421194 2 C px 295 2.928087 12 N s
392 2.787624 17 H s 353 -2.338904 14 N s
160 1.994320 6 C px 16 1.957923 1 C py
178 1.856523 7 H s 45 -1.673012 2 C py
372 -1.495210 15 H s 266 -1.267580 11 N s
Vector 79 Occ=0.000000D+00 E= 4.004936D-02
MO Center= -4.3D-01, -2.2D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.641059 15 H s 16 -1.483074 1 C py
392 -1.453211 17 H s 295 -1.366437 12 N s
382 -1.298754 16 H s 237 1.265950 10 C s
133 -1.206283 5 C pz 238 1.062451 10 C px
162 1.018086 6 C pz 499 -0.938612 21 O s
Vector 80 Occ=0.000000D+00 E= 5.048633D-02
MO Center= -3.2D-01, 3.2D-02, -6.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.287242 4 C py 237 3.949027 10 C s
44 -2.850537 2 C px 16 -2.338085 1 C py
45 2.290553 2 C py 132 -2.273215 5 C py
518 2.245504 22 H s 101 -2.223211 4 C s
353 2.015735 14 N s 74 -1.980104 3 C py
Vector 81 Occ=0.000000D+00 E= 5.702269D-02
MO Center= 7.2D-02, -1.1D+00, -8.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.945669 6 C px 15 -2.876144 1 C px
392 -2.884592 17 H s 372 2.857315 15 H s
295 2.842701 12 N s 44 2.778301 2 C px
162 -2.314332 6 C pz 208 2.313969 9 N s
132 2.156141 5 C py 518 2.036208 22 H s
Vector 82 Occ=0.000000D+00 E= 5.914189D-02
MO Center= 4.6D-01, -1.1D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.666438 1 C py 188 4.667322 8 H s
237 -4.654226 10 C s 178 2.697520 7 H s
43 -2.447506 2 C s 132 2.452550 5 C py
353 2.422135 14 N s 160 -2.348637 6 C px
159 -1.990106 6 C s 74 1.698991 3 C py
Vector 83 Occ=0.000000D+00 E= 6.810735D-02
MO Center= -4.1D-01, -1.3D+00, -4.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.729040 1 C py 237 -3.189195 10 C s
266 -3.019619 11 N s 132 2.934719 5 C py
295 -2.926122 12 N s 103 2.546585 4 C py
101 2.329978 4 C s 518 2.300563 22 H s
46 2.094803 2 C pz 45 1.798229 2 C py
Vector 84 Occ=0.000000D+00 E= 6.835792D-02
MO Center= 1.2D-01, -1.1D+00, 5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 2.745833 9 N s 160 2.445544 6 C px
382 2.004492 16 H s 15 -1.929297 1 C px
470 -1.675498 20 O s 441 -1.657866 19 O s
372 -1.609637 15 H s 240 1.513556 10 C pz
355 1.462219 14 N py 75 -1.397529 3 C pz
Vector 85 Occ=0.000000D+00 E= 7.799244D-02
MO Center= -8.9D-03, -6.8D-01, -5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.506721 8 H s 44 -2.907151 2 C px
132 2.798541 5 C py 295 -2.671278 12 N s
266 -2.596855 11 N s 353 2.527661 14 N s
161 -2.501310 6 C py 382 -2.356380 16 H s
178 -2.296094 7 H s 392 2.149257 17 H s
Vector 86 Occ=0.000000D+00 E= 8.260875D-02
MO Center= -7.3D-01, -5.4D-01, -4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.051337 14 N s 16 3.623425 1 C py
295 -3.101022 12 N s 160 -3.012176 6 C px
15 -2.796399 1 C px 208 -2.777788 9 N s
178 -2.544965 7 H s 73 -2.505277 3 C px
210 2.473462 9 N py 161 -2.387020 6 C py
Vector 87 Occ=0.000000D+00 E= 8.883561D-02
MO Center= 2.0D-01, -1.3D+00, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.830164 14 N s 103 -4.000219 4 C py
208 3.983549 9 N s 441 -2.758313 19 O s
295 -2.407828 12 N s 518 -1.983112 22 H s
499 -1.909412 21 O s 567 1.826559 24 O s
266 -1.804278 11 N s 324 -1.797149 13 O s
Vector 88 Occ=0.000000D+00 E= 9.360471D-02
MO Center= -6.4D-02, -1.5D+00, -7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.690130 10 C s 16 -7.833167 1 C py
266 5.653890 11 N s 353 4.665670 14 N s
103 -4.273993 4 C py 101 -3.460550 4 C s
14 -2.978180 1 C s 210 -2.702705 9 N py
161 -2.516205 6 C py 104 2.456203 4 C pz
Vector 89 Occ=0.000000D+00 E= 9.718388D-02
MO Center= -1.5D-01, -4.0D-01, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.971087 8 H s 266 5.855976 11 N s
131 -5.497712 5 C px 103 -4.470914 4 C py
73 -3.622318 3 C px 295 3.536612 12 N s
16 -3.331884 1 C py 14 -3.147854 1 C s
132 3.024877 5 C py 133 3.009288 5 C pz
Vector 90 Occ=0.000000D+00 E= 9.750778D-02
MO Center= -1.1D+00, -9.6D-02, -7.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.127050 10 C s 16 -7.577447 1 C py
382 -5.469000 16 H s 15 -5.002550 1 C px
178 -4.654673 7 H s 74 -4.582419 3 C py
73 -4.152617 3 C px 43 3.379214 2 C s
101 -2.962701 4 C s 160 2.591806 6 C px
Vector 91 Occ=0.000000D+00 E= 1.043268D-01
MO Center= -5.5D-01, -8.8D-01, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.073664 14 N s 160 -5.317885 6 C px
73 4.948090 3 C px 266 4.859070 11 N s
295 -4.628445 12 N s 44 -4.554272 2 C px
178 4.374302 7 H s 208 -4.025442 9 N s
412 -3.809016 18 O s 74 3.629677 3 C py
Vector 92 Occ=0.000000D+00 E= 1.068739D-01
MO Center= 4.7D-01, -1.1D+00, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.864795 5 C px 188 -6.045602 8 H s
73 4.740906 3 C px 266 3.899294 11 N s
412 3.858800 18 O s 16 -3.767696 1 C py
355 3.698340 14 N py 15 3.060158 1 C px
178 2.747418 7 H s 102 -2.687556 4 C px
Vector 93 Occ=0.000000D+00 E= 1.107944D-01
MO Center= -1.4D+00, -3.3D-01, -9.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.308823 10 C s 16 6.290407 1 C py
178 5.974679 7 H s 73 4.860854 3 C px
74 4.494479 3 C py 208 -4.357330 9 N s
295 4.155813 12 N s 266 -3.686378 11 N s
211 3.621883 9 N pz 103 -3.125505 4 C py
Vector 94 Occ=0.000000D+00 E= 1.188314D-01
MO Center= -3.3D-02, 1.4D-01, 9.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 4.256951 11 N py 499 -4.244984 21 O s
208 4.153378 9 N s 188 -3.438712 8 H s
131 3.365911 5 C px 162 -2.778700 6 C pz
382 -2.789963 16 H s 45 2.681693 2 C py
14 2.447493 1 C s 43 2.076150 2 C s
Vector 95 Occ=0.000000D+00 E= 1.202551D-01
MO Center= -2.5D-01, 5.4D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.535942 10 C s 131 -3.685150 5 C px
188 3.282868 8 H s 295 -3.297969 12 N s
17 3.094756 1 C pz 382 -2.711892 16 H s
44 -2.456548 2 C px 103 2.345835 4 C py
162 -2.268794 6 C pz 178 2.232617 7 H s
Vector 96 Occ=0.000000D+00 E= 1.249214D-01
MO Center= 3.0D-01, 5.9D-02, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.943612 11 N s 208 -8.813991 9 N s
268 -5.532762 11 N py 353 -5.138237 14 N s
211 -4.357615 9 N pz 16 -3.850212 1 C py
470 -3.573560 20 O s 499 3.179968 21 O s
441 2.919500 19 O s 101 -2.691997 4 C s
Vector 97 Occ=0.000000D+00 E= 1.305005D-01
MO Center= -2.4D-01, 1.5D+00, -6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.506468 11 N s 237 10.983761 10 C s
16 -9.358961 1 C py 208 -7.278976 9 N s
382 6.718195 16 H s 210 -5.438297 9 N py
101 -4.646355 4 C s 162 -4.624058 6 C pz
392 -4.256275 17 H s 240 4.089849 10 C pz
Vector 98 Occ=0.000000D+00 E= 1.350297D-01
MO Center= -5.9D-01, 7.2D-02, -3.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.598834 6 C px 15 -4.670788 1 C px
392 4.615785 17 H s 178 4.473362 7 H s
44 3.270673 2 C px 16 -3.020387 1 C py
295 -2.716607 12 N s 101 -2.619806 4 C s
46 2.586292 2 C pz 238 -2.526473 10 C px
Vector 99 Occ=0.000000D+00 E= 1.415102D-01
MO Center= -7.5D-01, -3.0D-01, -1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.866496 1 C py 295 13.459775 12 N s
208 -12.722332 9 N s 101 11.595000 4 C s
44 10.328069 2 C px 353 10.166569 14 N s
160 -8.345947 6 C px 74 8.079160 3 C py
237 -7.949327 10 C s 45 -7.880080 2 C py
Vector 100 Occ=0.000000D+00 E= 1.418759D-01
MO Center= -5.2D-01, 5.0D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.459617 1 C py 237 -6.743249 10 C s
160 -5.932645 6 C px 15 5.233489 1 C px
295 4.827438 12 N s 101 4.739326 4 C s
162 -4.692380 6 C pz 238 -4.635890 10 C px
266 -4.460789 11 N s 133 4.288865 5 C pz
Vector 101 Occ=0.000000D+00 E= 1.471991D-01
MO Center= -2.4D-01, -1.5D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.944077 1 C py 266 -5.548492 11 N s
237 -5.517763 10 C s 17 -5.118703 1 C pz
162 5.143007 6 C pz 101 4.923574 4 C s
567 4.702764 24 O s 74 4.458542 3 C py
538 -4.413267 23 O s 297 4.223155 12 N py
Vector 102 Occ=0.000000D+00 E= 1.519367D-01
MO Center= 1.8D-01, -2.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.714733 1 C px 160 -9.396025 6 C px
44 -7.948242 2 C px 131 6.831179 5 C px
73 5.492663 3 C px 132 -5.339981 5 C py
102 -4.581075 4 C px 46 4.308828 2 C pz
188 -4.266197 8 H s 162 4.226127 6 C pz
Vector 103 Occ=0.000000D+00 E= 1.526792D-01
MO Center= -2.7D-01, 4.0D-02, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.859321 2 C pz 17 -5.779648 1 C pz
103 -4.469855 4 C py 188 4.425508 8 H s
412 4.199648 18 O s 44 4.163209 2 C px
567 -3.946001 24 O s 355 3.747135 14 N py
131 -3.718180 5 C px 15 -3.695360 1 C px
Vector 104 Occ=0.000000D+00 E= 1.581463D-01
MO Center= 3.4D-01, -2.9D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.310066 14 N s 160 -7.863136 6 C px
103 7.452239 4 C py 295 6.192785 12 N s
266 5.358571 11 N s 237 -4.692149 10 C s
74 -4.522460 3 C py 441 -3.898974 19 O s
412 -3.797332 18 O s 132 -3.308725 5 C py
Vector 105 Occ=0.000000D+00 E= 1.624670D-01
MO Center= 1.4D-02, 4.0D-01, -7.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.153985 12 N s 44 9.161046 2 C px
16 6.193729 1 C py 73 -4.739985 3 C px
45 -4.646700 2 C py 132 4.528486 5 C py
392 4.486252 17 H s 567 -4.133571 24 O s
266 -3.917501 11 N s 15 -3.847678 1 C px
Vector 106 Occ=0.000000D+00 E= 1.665558D-01
MO Center= -6.4D-01, -1.9D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 8.468548 12 N s 353 7.775699 14 N s
17 6.740832 1 C pz 46 -6.703825 2 C pz
208 -6.508790 9 N s 567 -6.378850 24 O s
266 5.996157 11 N s 412 -5.056039 18 O s
470 -4.639863 20 O s 268 -4.595247 11 N py
Vector 107 Occ=0.000000D+00 E= 1.684859D-01
MO Center= 8.0D-02, 4.9D-01, -1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.600852 10 C s 16 -9.931730 1 C py
208 8.950595 9 N s 441 7.871061 19 O s
355 -6.978725 14 N py 353 -5.890015 14 N s
412 -5.009894 18 O s 160 4.795116 6 C px
538 -4.768644 23 O s 101 -4.674868 4 C s
Vector 108 Occ=0.000000D+00 E= 1.740887D-01
MO Center= 3.9D-02, -1.4D-01, -3.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.213901 14 N s 103 -8.038412 4 C py
45 -7.863352 2 C py 161 -7.758638 6 C py
74 7.431653 3 C py 208 6.598401 9 N s
132 6.262975 5 C py 159 -5.819528 6 C s
470 -5.216575 20 O s 295 5.129543 12 N s
Vector 109 Occ=0.000000D+00 E= 1.796779D-01
MO Center= 1.1D-01, -9.8D-01, -2.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 9.906206 3 C py 103 -9.638148 4 C py
16 9.510316 1 C py 208 -7.570421 9 N s
132 7.113137 5 C py 237 -6.089312 10 C s
188 5.942917 8 H s 266 5.233030 11 N s
499 -5.179115 21 O s 470 4.938116 20 O s
Vector 110 Occ=0.000000D+00 E= 1.846145D-01
MO Center= -3.7D-01, -3.9D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.954202 12 N s 160 15.043523 6 C px
44 14.691259 2 C px 15 -11.959169 1 C px
16 -11.782137 1 C py 353 -8.573464 14 N s
101 -6.396430 4 C s 567 -6.131654 24 O s
266 5.995269 11 N s 355 6.012981 14 N py
Vector 111 Occ=0.000000D+00 E= 1.927927D-01
MO Center= 2.8D-02, 9.6D-02, -5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.226889 12 N s 353 -9.435017 14 N s
46 -9.310520 2 C pz 17 8.830324 1 C pz
208 -8.252965 9 N s 44 8.163897 2 C px
45 -8.039700 2 C py 538 -7.438849 23 O s
266 6.868911 11 N s 162 -6.739640 6 C pz
Vector 112 Occ=0.000000D+00 E= 1.948123D-01
MO Center= -3.5D-01, 2.2D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.946003 12 N s 237 -11.361596 10 C s
266 -10.072505 11 N s 16 8.832089 1 C py
353 -7.520301 14 N s 44 6.885796 2 C px
567 -6.068268 24 O s 441 5.300011 19 O s
101 4.801015 4 C s 208 4.756259 9 N s
Vector 113 Occ=0.000000D+00 E= 1.997436D-01
MO Center= 6.2D-01, 1.8D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.382934 11 N s 208 -13.294115 9 N s
16 -7.457495 1 C py 355 -6.350169 14 N py
441 5.991411 19 O s 161 5.885435 6 C py
268 -5.034298 11 N py 132 -4.553330 5 C py
237 4.565407 10 C s 101 -4.063721 4 C s
Vector 114 Occ=0.000000D+00 E= 2.052119D-01
MO Center= -9.8D-01, -2.3D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 6.283094 23 O s 297 -4.783170 12 N py
15 -4.623016 1 C px 160 4.473755 6 C px
17 -4.328403 1 C pz 295 -4.317695 12 N s
567 -3.962316 24 O s 46 3.382768 2 C pz
296 -3.252242 12 N px 209 3.099820 9 N px
Vector 115 Occ=0.000000D+00 E= 2.073350D-01
MO Center= -4.1D-02, -7.4D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.143000 14 N s 160 -9.475224 6 C px
295 6.598675 12 N s 16 5.937537 1 C py
237 -5.932498 10 C s 538 -5.520372 23 O s
162 5.279559 6 C pz 103 -5.064915 4 C py
74 4.990016 3 C py 43 -4.682339 2 C s
Vector 116 Occ=0.000000D+00 E= 2.172584D-01
MO Center= 9.2D-01, -1.3D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.063057 14 N s 16 -9.354051 1 C py
295 7.885313 12 N s 17 -7.755682 1 C pz
160 -7.307915 6 C px 162 6.259749 6 C pz
208 6.220363 9 N s 46 4.668566 2 C pz
188 4.452077 8 H s 101 -4.226557 4 C s
Vector 117 Occ=0.000000D+00 E= 2.198206D-01
MO Center= 1.5D-01, -5.7D-01, -8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.630733 1 C py 353 -16.449921 14 N s
237 -15.100507 10 C s 101 10.771050 4 C s
266 -10.719455 11 N s 160 8.695909 6 C px
72 7.473482 3 C s 14 7.086607 1 C s
44 6.283389 2 C px 268 6.160324 11 N py
Vector 118 Occ=0.000000D+00 E= 2.249847D-01
MO Center= 1.6D-01, -6.4D-02, -2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.178758 2 C px 160 9.832287 6 C px
266 -9.302742 11 N s 295 9.082852 12 N s
16 7.750014 1 C py 353 -7.554970 14 N s
46 -6.404230 2 C pz 15 -6.097172 1 C px
209 4.085363 9 N px 412 4.029916 18 O s
Vector 119 Occ=0.000000D+00 E= 2.298876D-01
MO Center= -2.4D-01, 7.7D-02, 9.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.099254 1 C px 266 7.642293 11 N s
208 -6.420430 9 N s 73 5.694992 3 C px
44 -5.623470 2 C px 160 -5.068941 6 C px
161 5.039582 6 C py 269 -4.413673 11 N pz
355 -4.225211 14 N py 178 4.162860 7 H s
Vector 120 Occ=0.000000D+00 E= 2.372955D-01
MO Center= -3.8D-01, 2.1D-01, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.446864 12 N s 44 11.748874 2 C px
353 10.978798 14 N s 16 9.580279 1 C py
45 -9.584016 2 C py 17 -7.749976 1 C pz
161 -7.767718 6 C py 159 -6.873852 6 C s
441 -6.047737 19 O s 15 -5.452209 1 C px
Vector 121 Occ=0.000000D+00 E= 2.393365D-01
MO Center= -2.1D-01, -6.7D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.307623 1 C pz 73 -5.530987 3 C px
15 5.238452 1 C px 46 -4.706312 2 C pz
103 -4.669540 4 C py 162 -4.481971 6 C pz
353 -4.434796 14 N s 178 -4.348317 7 H s
297 4.193985 12 N py 266 3.818693 11 N s
Vector 122 Occ=0.000000D+00 E= 2.407798D-01
MO Center= -6.4D-01, 1.9D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.080480 1 C px 44 -8.755197 2 C px
16 8.174891 1 C py 160 -8.003338 6 C px
208 -6.776097 9 N s 103 6.454514 4 C py
210 6.371263 9 N py 45 5.349971 2 C py
296 4.423487 12 N px 159 4.371735 6 C s
Vector 123 Occ=0.000000D+00 E= 2.454170D-01
MO Center= -7.2D-01, -1.1D+00, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.924217 3 C py 45 -5.976339 2 C py
103 -5.356152 4 C py 131 5.087734 5 C px
297 4.285569 12 N py 188 -4.171560 8 H s
237 3.629429 10 C s 538 -2.846259 23 O s
187 -2.684973 8 H s 132 -2.566702 5 C py
Vector 124 Occ=0.000000D+00 E= 2.522799D-01
MO Center= -2.8D-01, -1.2D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.705072 1 C py 45 -10.059933 2 C py
103 -9.239690 4 C py 74 9.038970 3 C py
295 8.877137 12 N s 131 7.965933 5 C px
101 7.689000 4 C s 160 -7.352649 6 C px
44 6.994808 2 C px 161 -6.355059 6 C py
Vector 125 Occ=0.000000D+00 E= 2.605520D-01
MO Center= 3.8D-01, -9.2D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.699924 14 N s 17 12.080753 1 C pz
16 10.643118 1 C py 161 -8.577864 6 C py
132 8.486512 5 C py 46 -8.142508 2 C pz
159 -6.171253 6 C s 160 -5.814616 6 C px
266 -5.777732 11 N s 43 -5.383284 2 C s
Vector 126 Occ=0.000000D+00 E= 2.639841D-01
MO Center= -1.3D-01, 7.7D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 21.046336 10 C s 210 -8.389776 9 N py
16 -8.313889 1 C py 103 -7.170633 4 C py
233 5.833520 10 C s 14 -5.187244 1 C s
45 -5.120012 2 C py 355 4.568293 14 N py
74 4.544859 3 C py 101 -3.889658 4 C s
Vector 127 Occ=0.000000D+00 E= 2.657089D-01
MO Center= -5.7D-01, -3.3D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.395254 10 C s 16 -11.936582 1 C py
74 -7.310104 3 C py 132 -6.324934 5 C py
355 -6.311596 14 N py 101 -6.037292 4 C s
441 4.862611 19 O s 103 4.769211 4 C py
161 4.322864 6 C py 412 -4.013779 18 O s
Vector 128 Occ=0.000000D+00 E= 2.719899D-01
MO Center= 2.4D-01, 6.7D-02, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.429315 1 C pz 266 14.530873 11 N s
162 -12.463118 6 C pz 46 -11.233785 2 C pz
208 -10.502268 9 N s 211 -9.135999 9 N pz
295 5.460125 12 N s 269 -4.976312 11 N pz
297 -4.520185 12 N py 16 -4.464315 1 C py
Vector 129 Occ=0.000000D+00 E= 2.733487D-01
MO Center= -1.8D-01, 1.1D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 15.340121 1 C px 266 -11.771772 11 N s
353 -8.942042 14 N s 17 8.343557 1 C pz
16 6.882615 1 C py 44 -6.264876 2 C px
46 -6.266958 2 C pz 160 -6.119913 6 C px
295 5.837011 12 N s 237 -5.762961 10 C s
Vector 130 Occ=0.000000D+00 E= 2.786273D-01
MO Center= 4.5D-01, -3.2D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.195891 9 N s 16 -15.426287 1 C py
132 -7.878220 5 C py 101 -6.003440 4 C s
161 5.888012 6 C py 74 -5.240878 3 C py
17 -5.169714 1 C pz 46 4.864900 2 C pz
355 -4.789845 14 N py 266 -4.344659 11 N s
Vector 131 Occ=0.000000D+00 E= 2.836348D-01
MO Center= 2.3D-01, 7.7D-02, 6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 31.280150 9 N s 16 -18.216051 1 C py
15 -8.186860 1 C px 161 -8.060478 6 C py
266 -8.038064 11 N s 101 -7.580135 4 C s
355 7.253672 14 N py 353 7.079637 14 N s
269 6.905523 11 N pz 103 -6.602259 4 C py
Vector 132 Occ=0.000000D+00 E= 2.849229D-01
MO Center= 4.9D-01, -8.2D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.030893 1 C py 353 12.370568 14 N s
208 -10.340969 9 N s 161 -9.816200 6 C py
160 -9.216811 6 C px 297 -8.504954 12 N py
441 -8.107247 19 O s 355 7.774855 14 N py
132 7.517288 5 C py 131 6.456675 5 C px
Vector 133 Occ=0.000000D+00 E= 2.922174D-01
MO Center= -4.2D-01, 3.4D-01, -4.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.911086 10 C s 15 -9.664270 1 C px
16 -6.830642 1 C py 295 -6.839948 12 N s
160 5.848191 6 C px 131 -5.303915 5 C px
353 4.338411 14 N s 238 3.716252 10 C px
43 3.643642 2 C s 73 -3.652458 3 C px
Vector 134 Occ=0.000000D+00 E= 2.951498D-01
MO Center= 1.0D-01, -1.2D+00, -9.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.447731 11 N s 208 -12.630015 9 N s
131 6.866071 5 C px 188 -6.797843 8 H s
132 -5.847744 5 C py 210 5.316129 9 N py
15 -4.579906 1 C px 43 4.515805 2 C s
295 -4.511338 12 N s 211 -4.418223 9 N pz
Vector 135 Occ=0.000000D+00 E= 2.980675D-01
MO Center= -2.8D-01, -1.5D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.389425 1 C py 73 -11.651572 3 C px
208 -8.711636 9 N s 131 -7.349698 5 C px
101 7.205380 4 C s 132 6.608538 5 C py
210 6.558805 9 N py 295 6.510848 12 N s
102 6.225322 4 C px 178 -5.872803 7 H s
Vector 136 Occ=0.000000D+00 E= 3.024072D-01
MO Center= -3.3D-01, -7.4D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 20.118601 1 C px 44 -11.427857 2 C px
73 11.252569 3 C px 160 -9.888388 6 C px
161 7.700856 6 C py 131 7.510286 5 C px
297 7.469604 12 N py 74 7.196573 3 C py
296 6.774992 12 N px 355 -6.605735 14 N py
Vector 137 Occ=0.000000D+00 E= 3.049866D-01
MO Center= -1.7D-01, -4.9D-01, -1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.979380 1 C py 295 10.702852 12 N s
208 -9.841407 9 N s 74 8.642534 3 C py
43 -8.147367 2 C s 132 8.025115 5 C py
44 7.936256 2 C px 45 -7.611469 2 C py
161 -6.971870 6 C py 159 -6.912084 6 C s
Vector 138 Occ=0.000000D+00 E= 3.113365D-01
MO Center= 3.3D-01, 5.9D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.436641 9 N s 266 -11.833163 11 N s
16 -9.617672 1 C py 237 8.640591 10 C s
269 8.113777 11 N pz 160 7.670080 6 C px
355 6.303360 14 N py 412 5.231951 18 O s
210 -4.355922 9 N py 14 -4.320544 1 C s
Vector 139 Occ=0.000000D+00 E= 3.200096D-01
MO Center= -8.3D-01, 9.7D-02, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.229183 11 N s 208 -12.839377 9 N s
295 9.726961 12 N s 160 -9.131424 6 C px
15 9.034316 1 C px 296 8.891536 12 N px
237 -8.390983 10 C s 74 6.944473 3 C py
297 6.583960 12 N py 538 -6.612789 23 O s
Vector 140 Occ=0.000000D+00 E= 3.256089D-01
MO Center= -2.1D-01, 9.1D-01, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.750259 11 N s 210 -12.452784 9 N py
16 -10.932322 1 C py 237 7.556396 10 C s
295 -7.496054 12 N s 101 -7.285327 4 C s
14 -6.231716 1 C s 269 -6.003664 11 N pz
297 5.367051 12 N py 160 5.262277 6 C px
Vector 141 Occ=0.000000D+00 E= 3.317972D-01
MO Center= -3.2D-01, 3.4D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 13.228345 2 C px 15 -10.337033 1 C px
353 9.762417 14 N s 16 8.169861 1 C py
208 -6.815860 9 N s 296 -6.008195 12 N px
295 5.962329 12 N s 354 -5.753689 14 N px
159 -5.694685 6 C s 46 -5.421755 2 C pz
Vector 142 Occ=0.000000D+00 E= 3.340466D-01
MO Center= 7.2D-01, 5.0D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.318570 11 N s 16 -10.079556 1 C py
297 6.622580 12 N py 162 6.539022 6 C pz
356 -4.880892 14 N pz 101 -4.829226 4 C s
538 -4.528478 23 O s 237 -4.032041 10 C s
208 -3.999832 9 N s 15 3.976643 1 C px
Vector 143 Occ=0.000000D+00 E= 3.347095D-01
MO Center= 4.3D-01, 1.1D+00, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 46.816627 11 N s 16 -29.362659 1 C py
101 -15.216540 4 C s 208 -13.309371 9 N s
211 -13.323039 9 N pz 268 -10.047911 11 N py
209 -8.884505 9 N px 14 -8.762014 1 C s
103 -6.208955 4 C py 267 -6.196938 11 N px
Vector 144 Occ=0.000000D+00 E= 3.402791D-01
MO Center= 9.8D-02, 7.8D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 45.836422 11 N s 16 -32.212723 1 C py
101 -18.004640 4 C s 237 14.642230 10 C s
211 -13.584820 9 N pz 14 -13.142452 1 C s
210 -9.812066 9 N py 208 -9.588164 9 N s
44 -7.722681 2 C px 160 7.700883 6 C px
Vector 145 Occ=0.000000D+00 E= 3.436178D-01
MO Center= -3.1D-01, -4.6D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.688336 6 C px 354 -6.575651 14 N px
17 5.981710 1 C pz 46 -5.515057 2 C pz
266 5.252792 11 N s 15 -4.842918 1 C px
102 4.708199 4 C px 131 -4.551328 5 C px
237 -4.481931 10 C s 161 4.031039 6 C py
Vector 146 Occ=0.000000D+00 E= 3.470602D-01
MO Center= -3.6D-01, -5.4D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.563978 11 N s 210 -9.103517 9 N py
324 -7.927838 13 O s 16 -7.053838 1 C py
131 -6.557626 5 C px 44 -6.493218 2 C px
14 -5.663923 1 C s 353 5.261945 14 N s
101 -4.480403 4 C s 209 -4.380156 9 N px
Vector 147 Occ=0.000000D+00 E= 3.528512D-01
MO Center= -4.8D-02, 1.9D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.063494 9 N s 268 7.056443 11 N py
210 -6.959564 9 N py 103 6.100938 4 C py
324 5.442290 13 O s 499 -4.884452 21 O s
14 -4.312048 1 C s 353 4.160237 14 N s
46 3.970522 2 C pz 161 -3.741543 6 C py
Vector 148 Occ=0.000000D+00 E= 3.618848D-01
MO Center= 2.8D-01, 4.2D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.978177 9 N s 16 -14.949500 1 C py
210 10.245662 9 N py 268 -9.588256 11 N py
266 -9.442729 11 N s 237 9.230093 10 C s
160 8.802714 6 C px 354 -7.183638 14 N px
101 -6.721452 4 C s 269 6.151684 11 N pz
Vector 149 Occ=0.000000D+00 E= 3.632805D-01
MO Center= -5.4D-01, -1.1D-01, 6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.110339 11 N s 237 11.189260 10 C s
45 -10.489083 2 C py 155 6.745640 6 C s
74 6.380350 3 C py 209 -5.639781 9 N px
14 -5.203017 1 C s 210 -4.870352 9 N py
354 4.733569 14 N px 103 -4.608138 4 C py
Vector 150 Occ=0.000000D+00 E= 3.722652D-01
MO Center= -8.1D-01, -4.7D-01, -1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.001555 1 C py 237 -13.538869 10 C s
208 -10.669778 9 N s 266 8.388215 11 N s
103 8.271066 4 C py 353 7.405316 14 N s
296 -5.968874 12 N px 101 5.832586 4 C s
44 5.038996 2 C px 355 -4.978566 14 N py
Vector 151 Occ=0.000000D+00 E= 3.742905D-01
MO Center= 2.7D-01, -4.5D-02, -9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.586907 9 N s 266 -19.099062 11 N s
16 -13.450459 1 C py 160 10.794277 6 C px
15 -6.915109 1 C px 412 6.566755 18 O s
211 6.412759 9 N pz 209 6.342639 9 N px
354 -6.329352 14 N px 295 6.165345 12 N s
Vector 152 Occ=0.000000D+00 E= 3.802466D-01
MO Center= -1.3D-01, 4.6D-01, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.140712 4 C py 74 -12.954290 3 C py
45 9.241846 2 C py 132 -9.102435 5 C py
161 8.412786 6 C py 297 -6.613908 12 N py
499 6.612776 21 O s 73 6.548536 3 C px
208 -6.506479 9 N s 44 -6.424605 2 C px
Vector 153 Occ=0.000000D+00 E= 3.849663D-01
MO Center= 7.3D-01, 1.2D+00, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.471383 11 N s 208 -14.732050 9 N s
16 -12.651179 1 C py 268 -12.073203 11 N py
353 10.268061 14 N s 211 -10.082456 9 N pz
412 -8.738445 18 O s 101 -8.407690 4 C s
237 8.323654 10 C s 470 -7.131062 20 O s
Vector 154 Occ=0.000000D+00 E= 3.893317D-01
MO Center= 1.2D-01, 1.2D-02, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.669027 9 N s 16 -20.894027 1 C py
266 -13.268390 11 N s 353 9.643335 14 N s
355 9.583844 14 N py 441 -9.429974 19 O s
15 -8.962082 1 C px 17 -8.457113 1 C pz
295 -8.379997 12 N s 160 7.759281 6 C px
Vector 155 Occ=0.000000D+00 E= 3.921235D-01
MO Center= 1.6D-01, 7.8D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.960995 1 C py 237 -17.011919 10 C s
101 13.424312 4 C s 208 -12.646530 9 N s
266 -12.631182 11 N s 44 11.200918 2 C px
295 9.912206 12 N s 74 9.748215 3 C py
209 8.904455 9 N px 72 7.371446 3 C s
Vector 156 Occ=0.000000D+00 E= 4.053410D-01
MO Center= -1.0D+00, 4.3D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 31.129749 12 N s 44 14.419049 2 C px
567 -13.194789 24 O s 45 -10.278494 2 C py
538 -8.946010 23 O s 296 -8.091538 12 N px
160 7.025111 6 C px 353 -5.769198 14 N s
16 5.585372 1 C py 267 5.578294 11 N px
Vector 157 Occ=0.000000D+00 E= 4.091344D-01
MO Center= 7.4D-02, 3.7D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 46.270571 11 N s 208 -22.389670 9 N s
470 -18.618904 20 O s 103 -11.823993 4 C py
268 -9.868014 11 N py 160 -9.393801 6 C px
15 7.604142 1 C px 209 -7.292753 9 N px
44 -6.018647 2 C px 45 -5.898434 2 C py
Vector 158 Occ=0.000000D+00 E= 4.117895D-01
MO Center= 6.4D-01, 8.5D-02, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 20.859508 6 C px 353 -17.659159 14 N s
266 16.488322 11 N s 15 -15.938079 1 C px
17 15.154678 1 C pz 237 13.105953 10 C s
44 11.861862 2 C px 162 -11.913314 6 C pz
354 -10.812200 14 N px 16 -9.768959 1 C py
Vector 159 Occ=0.000000D+00 E= 4.155733D-01
MO Center= 8.0D-01, 5.7D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 36.128973 1 C py 266 -30.492582 11 N s
353 25.258082 14 N s 101 19.543476 4 C s
208 -16.950975 9 N s 44 15.769084 2 C px
74 15.322616 3 C py 132 13.891024 5 C py
295 13.104934 12 N s 441 -12.105072 19 O s
Vector 160 Occ=0.000000D+00 E= 4.296622D-01
MO Center= 5.6D-01, 3.1D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.321805 9 N s 353 22.637121 14 N s
237 16.864775 10 C s 16 -13.468524 1 C py
161 -13.071279 6 C py 269 12.959095 11 N pz
17 -8.639708 1 C pz 14 -8.596251 1 C s
266 -8.457881 11 N s 499 8.465813 21 O s
Vector 161 Occ=0.000000D+00 E= 4.382622D-01
MO Center= 1.9D-01, -6.5D-02, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.641168 1 C py 266 -21.062562 11 N s
295 -14.593590 12 N s 101 12.407009 4 C s
470 11.810715 20 O s 268 11.326025 11 N py
353 9.245871 14 N s 209 8.215383 9 N px
412 -7.539243 18 O s 14 6.974493 1 C s
Vector 162 Occ=0.000000D+00 E= 4.409965D-01
MO Center= -9.0D-02, -1.4D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 11.050549 18 O s 208 -10.685322 9 N s
353 -10.666685 14 N s 210 -10.534180 9 N py
567 8.823409 24 O s 295 -8.583855 12 N s
355 8.449610 14 N py 16 -7.316606 1 C py
297 7.246468 12 N py 266 7.006192 11 N s
Vector 163 Occ=0.000000D+00 E= 4.529124D-01
MO Center= 2.9D-01, 2.5D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.814920 12 N s 268 -10.361635 11 N py
44 10.166854 2 C px 45 -10.128680 2 C py
470 -9.651412 20 O s 160 9.165623 6 C px
266 8.530368 11 N s 211 -7.887694 9 N pz
15 -7.673009 1 C px 412 -7.457529 18 O s
Vector 164 Occ=0.000000D+00 E= 4.601968D-01
MO Center= -1.8D-01, -2.8D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 30.112643 11 N s 295 14.964432 12 N s
16 -12.301913 1 C py 353 10.082722 14 N s
441 -8.441505 19 O s 211 -8.274352 9 N pz
101 -7.597158 4 C s 45 -7.038466 2 C py
208 -6.818931 9 N s 499 -6.826079 21 O s
Vector 165 Occ=0.000000D+00 E= 4.652273D-01
MO Center= -6.0D-01, -3.5D-01, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.759101 12 N s 16 12.996244 1 C py
210 -12.052407 9 N py 45 -11.381353 2 C py
44 11.299591 2 C px 538 -10.246911 23 O s
208 -9.259624 9 N s 10 -8.725340 1 C s
74 7.950107 3 C py 567 -7.987504 24 O s
Vector 166 Occ=0.000000D+00 E= 4.694474D-01
MO Center= -3.0D-01, -4.8D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.021996 12 N s 266 13.506824 11 N s
538 -9.918636 23 O s 45 -7.899418 2 C py
44 7.104191 2 C px 297 6.214232 12 N py
103 -5.850154 4 C py 68 -5.334481 3 C s
74 4.850318 3 C py 208 -4.848522 9 N s
Vector 167 Occ=0.000000D+00 E= 4.814007D-01
MO Center= 5.6D-01, -5.0D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.951663 11 N s 16 -15.534384 1 C py
101 -11.611453 4 C s 210 -11.549371 9 N py
353 11.071120 14 N s 441 -9.519239 19 O s
237 9.260151 10 C s 470 -9.125058 20 O s
269 -8.644672 11 N pz 15 -8.469098 1 C px
Vector 168 Occ=0.000000D+00 E= 4.845793D-01
MO Center= -5.5D-02, 5.6D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 23.597573 14 N s 470 -10.844856 20 O s
499 10.089575 21 O s 441 -9.117721 19 O s
268 -8.900868 11 N py 161 -8.654530 6 C py
296 -7.098122 12 N px 160 -7.020355 6 C px
159 -5.910159 6 C s 15 -5.767386 1 C px
Vector 169 Occ=0.000000D+00 E= 4.866343D-01
MO Center= -2.0D-01, -3.9D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.894580 11 N s 441 -12.355775 19 O s
353 11.878442 14 N s 470 -9.304613 20 O s
268 -7.499033 11 N py 538 6.385586 23 O s
567 -6.253694 24 O s 16 -5.930863 1 C py
355 5.764483 14 N py 499 5.305994 21 O s
Vector 170 Occ=0.000000D+00 E= 4.938134D-01
MO Center= 3.8D-01, -6.4D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 18.898673 18 O s 355 13.344321 14 N py
16 -12.651431 1 C py 160 12.006242 6 C px
353 -11.732062 14 N s 441 -11.650573 19 O s
297 9.749469 12 N py 567 9.179785 24 O s
354 -8.593883 14 N px 538 -6.759252 23 O s
Vector 171 Occ=0.000000D+00 E= 4.966351D-01
MO Center= -9.8D-01, -2.2D-03, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 22.480670 23 O s 295 -17.302983 12 N s
297 -14.262310 12 N py 16 -11.295954 1 C py
210 -10.181533 9 N py 155 -8.590285 6 C s
45 8.050838 2 C py 44 -7.621885 2 C px
567 -7.417112 24 O s 441 7.340250 19 O s
Vector 172 Occ=0.000000D+00 E= 5.040826D-01
MO Center= -9.1D-01, -3.1D-01, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 17.844768 24 O s 297 13.761096 12 N py
538 -11.925285 23 O s 353 11.390453 14 N s
296 11.172646 12 N px 44 -10.102843 2 C px
295 -8.652526 12 N s 16 -8.592950 1 C py
499 -8.550441 21 O s 266 7.478038 11 N s
center of mass
--------------
x = -0.01229386 y = -0.03213778 z = 0.01318556
moments of inertia (a.u.)
------------------
3890.069052152511 -265.660610652425 432.443000676215
-265.660610652425 3639.517751913132 -486.218060095793
432.443000676215 -486.218060095793 6419.689948974589
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.423648 1.645066 1.645066 -3.713780
1 0 1 0 -2.161600 1.854917 1.854917 -5.871434
1 0 0 1 -1.508413 0.788788 0.788788 -3.085988
2 2 0 0 -90.900161 -827.126502 -827.126502 1563.352842
2 1 1 0 -6.645141 -65.004487 -65.004487 123.363834
2 1 0 1 1.497837 108.526585 108.526585 -215.555334
2 0 2 0 -69.205846 -917.702553 -917.702553 1766.199260
2 0 1 1 -3.728300 -118.534307 -118.534307 233.340315
2 0 0 2 -77.023551 -183.393196 -183.393196 289.762841
Line search:
step= 1.00 grad=-9.0D-03 hess= 5.8D-03 energy= -1015.927261 mode=downhill
new step= 0.77 predicted energy= -1015.927560
--------
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 -0.10954513 0.06961572 -0.15085293
2 C 6.0000 -1.33354391 -0.59924542 0.05814906
3 C 6.0000 -1.43985604 -1.98077656 -0.03203624
4 C 6.0000 -0.32015224 -2.74741012 -0.30861101
5 C 6.0000 0.90433453 -2.12335923 -0.50957525
6 C 6.0000 1.00566751 -0.74150709 -0.44480760
7 H 1.0000 -2.39093977 -2.45892925 0.13493372
8 H 1.0000 1.78489937 -2.70343935 -0.73743868
9 N 7.0000 -0.00850600 1.47572486 -0.07642472
10 C 6.0000 -0.54548074 2.39568933 -1.06625779
11 N 7.0000 0.69710937 2.00822168 0.96640188
12 N 7.0000 -2.56745084 0.11033620 0.42965475
13 O 8.0000 -0.48799267 -4.08343745 -0.36837892
14 N 7.0000 2.33296563 -0.18254320 -0.74759638
15 H 1.0000 -1.23864314 3.09605409 -0.60822140
16 H 1.0000 -1.06042193 1.81190868 -1.82300010
17 H 1.0000 0.26771866 2.95117978 -1.53409835
18 O 8.0000 3.25240221 -0.98244869 -0.90862894
19 O 8.0000 2.44948019 1.02896468 -0.85664289
20 O 8.0000 1.13429340 1.21320470 1.79733500
21 O 8.0000 0.80922289 3.22625272 0.96727158
22 H 1.0000 0.33292398 -4.54371802 -0.56212193
23 O 8.0000 -2.50598814 1.30661377 0.68080205
24 O 8.0000 -3.60059721 -0.55215550 0.48008146
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1428.3720974997
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.3080151000 -5.8029204708 -2.8628099329
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.41028E-07
Largest S eigenvalue : 4.73452E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.41D-07 4.07D-07 4.38D-07 1.64D-06 3.30D-06 4.73D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 1812.0
Time prior to 1st pass: 1812.0
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9268196521 -2.44D+03 3.20D-04 6.16D-03 1837.2
d= 0,ls=0.0,diis 2 -1015.9275255731 -7.06D-04 8.05D-05 5.23D-04 1858.9
d= 0,ls=0.0,diis 3 -1015.9272998603 2.26D-04 6.25D-05 2.96D-03 1880.6
d= 0,ls=0.0,diis 4 -1015.9275681605 -2.68D-04 1.34D-05 7.69D-05 1902.2
d= 0,ls=0.0,diis 5 -1015.9275737652 -5.60D-06 7.46D-06 1.82D-05 1923.8
d= 0,ls=0.0,diis 6 -1015.9275754645 -1.70D-06 1.81D-06 1.11D-06 1945.5
d= 0,ls=0.0,diis 7 -1015.9275755609 -9.64D-08 8.14D-07 2.61D-07 1967.1
Total DFT energy = -1015.927575560906
One electron energy = -4225.026795345577
Coulomb energy = 1908.604454677543
Exchange-Corr. energy = -127.877332392568
Nuclear repulsion energy = 1428.372097499696
Numeric. integr. density = 132.000005537872
Total iterative time = 155.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023563D+01
MO Center= -5.5D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565246 10 C s 225 0.452887 10 C s
Vector 19 Occ=2.000000D+00 E=-1.270233D+00
MO Center= -2.2D+00, 2.6D-01, 3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.366702 12 N s 530 0.250343 23 O s
559 0.243592 24 O s 534 0.151498 23 O s
Vector 20 Occ=2.000000D+00 E=-1.269235D+00
MO Center= 1.9D+00, 5.4D-02, -5.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.359711 14 N s 433 0.248221 19 O s
404 0.237293 18 O s 437 0.150334 19 O s
Vector 21 Occ=2.000000D+00 E=-1.259473D+00
MO Center= 8.4D-01, 1.9D+00, 9.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.392674 11 N s 491 0.241662 21 O s
462 0.230883 20 O s
Vector 22 Occ=2.000000D+00 E=-1.131201D+00
MO Center= -3.4D-01, -3.9D+00, -3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504270 13 O s 320 0.352748 13 O s
312 -0.171424 13 O s
Vector 23 Occ=2.000000D+00 E=-1.095694D+00
MO Center= -2.6D+00, 2.5D-01, 4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.346724 24 O s 530 -0.340470 23 O s
534 -0.261267 23 O s 563 0.257888 24 O s
289 -0.177339 12 N py
Vector 24 Occ=2.000000D+00 E=-1.094674D+00
MO Center= 2.4D+00, -4.6D-02, -7.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.347119 18 O s 433 -0.339169 19 O s
408 0.259366 18 O s 437 -0.257988 19 O s
347 -0.191758 14 N py
Vector 25 Occ=2.000000D+00 E=-1.077867D+00
MO Center= 8.6D-01, 2.1D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 -0.347408 20 O s 491 0.348521 21 O s
466 -0.256755 20 O s 495 0.253057 21 O s
260 0.199964 11 N py
Vector 26 Occ=2.000000D+00 E=-1.017502D+00
MO Center= 1.2D-01, 1.3D+00, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.402180 9 N s 204 0.238845 9 N s
6 0.172776 1 C s 208 -0.160143 9 N s
462 -0.151113 20 O s
Vector 27 Occ=2.000000D+00 E=-9.414566D-01
MO Center= -1.5D-01, -8.2D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.216855 2 C s 151 0.213331 6 C s
64 0.182359 3 C s 122 0.182000 5 C s
Vector 28 Occ=2.000000D+00 E=-8.785941D-01
MO Center= -1.6D-01, -7.2D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.260087 2 C s 151 0.261014 6 C s
122 0.157905 5 C s 353 -0.157041 14 N s
64 -0.153067 3 C s 295 0.151593 12 N s
Vector 29 Occ=2.000000D+00 E=-8.364948D-01
MO Center= -2.2D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.280351 4 C s 64 0.177587 3 C s
6 -0.172543 1 C s 122 0.162240 5 C s
Vector 30 Occ=2.000000D+00 E=-7.775135D-01
MO Center= -5.4D-02, 7.6D-01, -4.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.202634 1 C s 258 -0.182124 11 N s
Vector 31 Occ=2.000000D+00 E=-7.721038D-01
MO Center= -2.5D-01, 1.3D+00, -5.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.337517 10 C s 6 -0.172994 1 C s
Vector 32 Occ=2.000000D+00 E=-7.569268D-01
MO Center= 2.8D-02, -1.5D+00, -3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.286093 5 C s 64 -0.258080 3 C s
345 -0.161801 14 N s
Vector 33 Occ=2.000000D+00 E=-7.005659D-01
MO Center= -4.4D-01, -1.1D+00, -1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.213199 4 C s 318 0.159759 13 O py
Vector 34 Occ=2.000000D+00 E=-6.505003D-01
MO Center= -1.7D-01, -6.6D-01, -2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.158345 6 C s 287 0.158924 12 N s
Vector 35 Occ=2.000000D+00 E=-6.377619D-01
MO Center= 3.5D-01, -3.1D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.208594 14 N s 437 -0.170976 19 O s
408 -0.161704 18 O s 433 -0.156629 19 O s
404 -0.153043 18 O s
Vector 36 Occ=2.000000D+00 E=-6.157912D-01
MO Center= -6.8D-01, -9.2D-01, -8.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.188363 24 O s 16 0.179217 1 C py
287 -0.174688 12 N s 534 0.165959 23 O s
559 0.166708 24 O s 530 0.152061 23 O s
Vector 37 Occ=2.000000D+00 E=-5.901967D-01
MO Center= 3.0D-01, -4.6D-01, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.150232 6 C py
Vector 38 Occ=2.000000D+00 E=-5.875893D-01
MO Center= 6.7D-01, 1.4D+00, 8.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.353108 9 N s 466 -0.246332 20 O s
266 -0.242450 11 N s 462 -0.225239 20 O s
258 0.223695 11 N s 495 -0.213616 21 O s
491 -0.195438 21 O s 262 0.162584 11 N s
Vector 39 Occ=2.000000D+00 E=-5.789227D-01
MO Center= 1.7D-01, 1.7D-01, -2.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.152417 11 N s
Vector 40 Occ=2.000000D+00 E=-5.753880D-01
MO Center= -2.3D+00, 2.4D-01, 4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.317965 12 N pz 286 0.208987 12 N pz
294 0.198641 12 N pz 562 0.164874 24 O pz
533 0.155043 23 O pz
Vector 41 Occ=2.000000D+00 E=-5.727644D-01
MO Center= 2.0D+00, -1.1D-01, -5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.255503 14 N pz 266 0.191181 11 N s
344 0.167404 14 N pz 352 0.165076 14 N pz
407 0.150200 18 O pz
Vector 42 Occ=2.000000D+00 E=-5.637516D-01
MO Center= 1.2D+00, 8.6D-01, 1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.199978 11 N px 408 -0.181230 18 O s
208 0.169941 9 N s 266 -0.165518 11 N s
Vector 43 Occ=2.000000D+00 E=-5.599873D-01
MO Center= -1.6D+00, -1.2D+00, 8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.227586 24 O s 559 0.192678 24 O s
288 0.180908 12 N px 16 0.161140 1 C py
Vector 44 Occ=2.000000D+00 E=-5.542463D-01
MO Center= 4.8D-02, 1.7D+00, -2.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.186046 21 O s 491 0.155743 21 O s
260 -0.153651 11 N py
Vector 45 Occ=2.000000D+00 E=-5.479257D-01
MO Center= 2.0D-01, -3.0D-02, -2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.204204 19 O s 347 -0.172969 14 N py
435 0.165853 19 O py 534 0.161902 23 O s
433 0.160508 19 O s
Vector 46 Occ=2.000000D+00 E=-5.303092D-01
MO Center= 5.7D-01, -9.0D-02, -5.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.164570 19 O s
Vector 47 Occ=2.000000D+00 E=-5.141663D-01
MO Center= -1.6D-02, 6.5D-01, 5.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.182909 20 O s 495 -0.173783 21 O s
260 0.151390 11 N py 493 -0.151222 21 O py
Vector 48 Occ=2.000000D+00 E=-4.853227D-01
MO Center= -5.1D-01, -3.8D-01, -6.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.151610 3 C py
Vector 49 Occ=2.000000D+00 E=-4.805361D-01
MO Center= -3.4D-01, -2.5D+00, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.242451 13 O pz 323 0.209712 13 O pz
96 0.203051 4 C pz 315 0.165140 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.666494D-01
MO Center= -4.3D-02, -1.0D+00, -3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.134129 10 C px 317 -0.131484 13 O px
65 0.130609 3 C px 186 0.122094 8 H s
Vector 51 Occ=2.000000D+00 E=-4.552366D-01
MO Center= -4.1D-01, 1.1D+00, -6.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.179537 10 C px 370 -0.157974 15 H s
Vector 52 Occ=2.000000D+00 E=-4.443834D-01
MO Center= -4.7D-01, 1.9D+00, -1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222869 10 C py 380 -0.217987 16 H s
227 0.159184 10 C py 266 0.155913 11 N s
235 0.151713 10 C py 379 -0.150172 16 H s
Vector 53 Occ=2.000000D+00 E=-4.336660D-01
MO Center= -4.2D-01, -3.1D+00, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.258329 13 O px 320 -0.214939 13 O s
321 0.205652 13 O px 98 -0.185769 4 C px
313 0.181076 13 O px 94 -0.170905 4 C px
Vector 54 Occ=2.000000D+00 E=-4.128102D-01
MO Center= -2.6D-01, -1.2D+00, -2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.223665 13 O pz 323 0.199272 13 O pz
9 -0.174356 1 C pz 154 -0.154856 6 C pz
315 0.152731 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.588100D-01
MO Center= -1.1D+00, 1.0D-01, 1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.210082 23 O px 535 0.197567 23 O px
560 0.171351 24 O px
Vector 56 Occ=2.000000D+00 E=-3.565455D-01
MO Center= 3.5D-01, 4.7D-01, -2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.227827 19 O px 438 0.214264 19 O px
160 -0.179657 6 C px 430 0.160042 19 O px
531 0.153677 23 O px
Vector 57 Occ=2.000000D+00 E=-3.520814D-01
MO Center= 4.6D-01, 2.2D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.237650 19 O pz 440 0.217645 19 O pz
407 -0.211743 18 O pz 411 -0.193753 18 O pz
533 0.185802 23 O pz 537 0.169477 23 O pz
432 0.163628 19 O pz 562 -0.157234 24 O pz
Vector 58 Occ=2.000000D+00 E=-3.519836D-01
MO Center= -1.7D-01, 2.5D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.273041 11 N s 533 -0.230832 23 O pz
537 -0.210473 23 O pz 436 0.195318 19 O pz
407 -0.192169 18 O pz 440 0.179317 19 O pz
16 -0.176893 1 C py 411 -0.175087 18 O pz
562 0.175326 24 O pz 529 -0.158857 23 O pz
Vector 59 Occ=2.000000D+00 E=-3.441406D-01
MO Center= 6.5D-01, 1.3D+00, 7.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.288381 9 N s 465 0.181707 20 O pz
494 0.175902 21 O pz 498 0.161629 21 O pz
469 0.159356 20 O pz 492 0.158732 21 O px
Vector 60 Occ=2.000000D+00 E=-3.380955D-01
MO Center= -1.2D-01, 3.3D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.243454 1 C py 208 -0.225249 9 N s
531 0.158350 23 O px
Vector 61 Occ=2.000000D+00 E=-3.344439D-01
MO Center= 1.7D+00, -6.6D-02, -4.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.256202 18 O py 410 0.230686 18 O py
434 -0.181067 19 O px 402 0.179229 18 O py
438 -0.176645 19 O px 405 0.163442 18 O px
409 0.163507 18 O px 16 -0.158617 1 C py
441 0.156590 19 O s
Vector 62 Occ=2.000000D+00 E=-3.328603D-01
MO Center= -1.8D+00, -1.3D-01, 2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.220884 24 O py 531 0.215136 23 O px
535 0.205478 23 O px 565 0.196040 24 O py
297 -0.159103 12 N py 557 0.154559 24 O py
562 0.152180 24 O pz
Vector 63 Occ=2.000000D+00 E=-3.251186D-01
MO Center= 1.0D+00, 1.7D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.264050 20 O px 492 -0.250884 21 O px
467 0.241276 20 O px 496 -0.226653 21 O px
459 0.181761 20 O px 488 -0.172568 21 O px
Vector 64 Occ=2.000000D+00 E=-3.182944D-01
MO Center= 4.1D-01, 3.7D-01, 6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.208846 20 O py 468 0.185959 20 O py
494 -0.177171 21 O pz 498 -0.163628 21 O pz
469 0.150363 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.990425D-01
MO Center= 3.2D-01, 9.3D-01, 4.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.204111 21 O pz 498 0.192621 21 O pz
464 -0.172776 20 O py 201 0.163001 9 N px
468 -0.153880 20 O py
Vector 66 Occ=2.000000D+00 E=-2.820706D-01
MO Center= 1.4D-02, 2.6D-01, -7.2D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.228977 9 N px 201 0.227486 9 N px
197 0.153252 9 N px
Vector 67 Occ=0.000000D+00 E=-1.409597D-01
MO Center= -2.9D-01, -7.0D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.215975 9 N s 71 -0.212224 3 C pz
129 0.212781 5 C pz 294 0.197041 12 N pz
133 0.183890 5 C pz 162 -0.184507 6 C pz
352 -0.184755 14 N pz 290 0.175360 12 N pz
67 -0.174012 3 C pz 125 0.171862 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.331666D-01
MO Center= -3.5D-03, 1.5D-02, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.250325 1 C pz 266 -0.237736 11 N s
352 -0.222268 14 N pz 294 -0.210449 12 N pz
348 -0.197565 14 N pz 9 0.192067 1 C pz
290 -0.187349 12 N pz 411 0.178560 18 O pz
17 0.172792 1 C pz 440 0.169589 19 O pz
Vector 69 Occ=0.000000D+00 E=-6.510989D-02
MO Center= 4.5D-01, 1.2D+00, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.331618 11 N px 16 -0.302527 1 C py
259 0.286352 11 N px 17 0.226693 1 C pz
496 -0.208698 21 O px 265 -0.202890 11 N pz
467 -0.198558 20 O px 353 0.196845 14 N s
255 0.192297 11 N px 100 0.184597 4 C pz
Vector 70 Occ=0.000000D+00 E=-5.204522D-02
MO Center= 2.8D-02, -5.1D-01, 2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.791519 11 N s 208 -0.381188 9 N s
100 -0.367173 4 C pz 104 -0.284119 4 C pz
237 -0.269356 10 C s 17 -0.262782 1 C pz
133 0.252924 5 C pz 13 -0.246174 1 C pz
96 -0.243550 4 C pz 499 -0.191024 21 O s
Vector 71 Occ=0.000000D+00 E=-4.069301D-02
MO Center= -4.8D-02, -9.0D-01, -2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.534278 6 C pz 133 -0.454493 5 C pz
46 -0.400568 2 C pz 188 -0.380140 8 H s
75 0.314414 3 C pz 158 0.299433 6 C pz
42 -0.294016 2 C pz 208 -0.257120 9 N s
352 -0.245242 14 N pz 294 0.241477 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.013226D-02
MO Center= 8.3D-01, -4.3D+00, -7.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.158600 8 H s 518 1.045979 22 H s
131 -0.760322 5 C px 517 0.632862 22 H s
160 0.516480 6 C px 103 0.472767 4 C py
178 0.473542 7 H s 237 -0.442462 10 C s
97 -0.429506 4 C s 295 -0.425775 12 N s
Vector 73 Occ=0.000000D+00 E=-1.517907D-02
MO Center= -1.1D+00, 3.0D-01, -1.9D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.187251 10 C s 382 -2.278613 16 H s
353 1.484241 14 N s 178 -1.295705 7 H s
74 -1.119940 3 C py 233 0.977210 10 C s
73 -0.963388 3 C px 101 -0.703952 4 C s
103 0.704518 4 C py 15 -0.677850 1 C px
Vector 74 Occ=0.000000D+00 E= 4.310286D-03
MO Center= -6.8D-01, -1.6D+00, -6.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.818962 7 H s 73 3.343845 3 C px
188 -2.986387 8 H s 131 2.494920 5 C px
237 2.479563 10 C s 44 -1.838560 2 C px
15 1.591567 1 C px 74 1.582569 3 C py
160 -1.409559 6 C px 16 1.313727 1 C py
Vector 75 Occ=0.000000D+00 E= 9.140371D-03
MO Center= -1.5D+00, -3.0D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.047069 10 C s 178 -2.789721 7 H s
353 -1.927607 14 N s 73 -1.907035 3 C px
160 1.649688 6 C px 131 -1.417222 5 C px
15 -1.322121 1 C px 372 -1.235491 15 H s
72 1.074303 3 C s 392 -1.015315 17 H s
Vector 76 Occ=0.000000D+00 E= 1.233256D-02
MO Center= 6.6D-01, -1.4D+00, -9.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.564581 10 C s 188 4.107330 8 H s
131 -2.816843 5 C px 160 2.194201 6 C px
518 -1.665100 22 H s 103 -1.411260 4 C py
15 -1.243187 1 C px 16 -1.248887 1 C py
132 1.244781 5 C py 130 -1.142493 5 C s
Vector 77 Occ=0.000000D+00 E= 2.663716D-02
MO Center= -4.5D-01, 6.8D-01, -8.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 3.514905 12 N s 382 3.367835 16 H s
208 -2.091743 9 N s 372 -2.036696 15 H s
15 1.909922 1 C px 237 1.818679 10 C s
392 -1.586108 17 H s 45 -1.578152 2 C py
160 -1.505606 6 C px 17 1.465464 1 C pz
Vector 78 Occ=0.000000D+00 E= 3.208122D-02
MO Center= -4.6D-01, 5.5D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.421802 2 C px 295 3.012385 12 N s
392 2.756635 17 H s 353 -2.308194 14 N s
160 1.988177 6 C px 16 1.881863 1 C py
178 1.864987 7 H s 45 -1.708788 2 C py
372 -1.520140 15 H s 188 -1.239407 8 H s
Vector 79 Occ=0.000000D+00 E= 3.978613D-02
MO Center= -4.3D-01, -2.5D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.605632 15 H s 16 -1.627292 1 C py
392 -1.444051 17 H s 237 1.323292 10 C s
295 -1.316722 12 N s 382 -1.244317 16 H s
133 -1.182184 5 C pz 238 1.074026 10 C px
266 1.030914 11 N s 162 0.964678 6 C pz
Vector 80 Occ=0.000000D+00 E= 5.018787D-02
MO Center= -3.4D-01, 2.4D-02, -6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.279639 4 C py 237 3.968353 10 C s
44 -2.825558 2 C px 16 -2.473438 1 C py
132 -2.315520 5 C py 45 2.278843 2 C py
101 -2.288104 4 C s 518 2.201705 22 H s
353 2.043077 14 N s 74 -1.995785 3 C py
Vector 81 Occ=0.000000D+00 E= 5.689956D-02
MO Center= 3.5D-02, -9.1D-01, -8.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.071928 6 C px 392 -2.974812 17 H s
372 2.895776 15 H s 295 2.867521 12 N s
15 -2.845455 1 C px 44 2.745130 2 C px
162 -2.407066 6 C pz 208 2.250955 9 N s
237 2.103601 10 C s 518 1.997973 22 H s
Vector 82 Occ=0.000000D+00 E= 5.938024D-02
MO Center= 4.8D-01, -1.3D+00, -8.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.672769 1 C py 188 4.749371 8 H s
237 -4.603161 10 C s 178 2.789540 7 H s
132 2.658716 5 C py 43 -2.473683 2 C s
353 2.311412 14 N s 159 -2.127466 6 C s
160 -2.002965 6 C px 266 -1.745863 11 N s
Vector 83 Occ=0.000000D+00 E= 6.804723D-02
MO Center= -2.9D-01, -1.3D+00, -6.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.413981 1 C py 132 2.938341 5 C py
237 -2.934321 10 C s 295 -2.809414 12 N s
266 -2.770176 11 N s 103 2.491253 4 C py
518 2.335244 22 H s 46 2.163062 2 C pz
101 2.145550 4 C s 372 -1.757580 15 H s
Vector 84 Occ=0.000000D+00 E= 6.832294D-02
MO Center= 4.3D-02, -1.1D+00, 8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 2.699015 9 N s 160 2.304916 6 C px
382 1.949248 16 H s 470 -1.735237 20 O s
15 -1.705620 1 C px 240 1.647759 10 C pz
441 -1.570150 19 O s 237 1.511563 10 C s
16 -1.457349 1 C py 44 1.458413 2 C px
Vector 85 Occ=0.000000D+00 E= 7.787681D-02
MO Center= -2.0D-02, -7.3D-01, -5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.525784 8 H s 44 -2.892556 2 C px
132 2.864742 5 C py 266 -2.709048 11 N s
295 -2.706729 12 N s 161 -2.512907 6 C py
353 2.486900 14 N s 382 -2.361015 16 H s
178 -2.287937 7 H s 392 2.142192 17 H s
Vector 86 Occ=0.000000D+00 E= 8.246631D-02
MO Center= -7.5D-01, -5.8D-01, -4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.080477 14 N s 16 3.437643 1 C py
295 -3.114331 12 N s 160 -2.926207 6 C px
15 -2.891751 1 C px 208 -2.705395 9 N s
178 -2.606066 7 H s 73 -2.526601 3 C px
161 -2.417289 6 C py 210 2.379753 9 N py
Vector 87 Occ=0.000000D+00 E= 8.876267D-02
MO Center= 2.1D-01, -1.3D+00, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.660104 14 N s 208 4.050697 9 N s
103 -3.877523 4 C py 441 -2.762491 19 O s
295 -2.388509 12 N s 266 -2.002170 11 N s
518 -1.925596 22 H s 499 -1.908352 21 O s
324 -1.762150 13 O s 567 1.770012 24 O s
Vector 88 Occ=0.000000D+00 E= 9.342005D-02
MO Center= -5.7D-02, -1.5D+00, -5.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.366925 10 C s 16 -7.574955 1 C py
266 5.510486 11 N s 353 4.622003 14 N s
103 -4.437816 4 C py 101 -3.268056 4 C s
14 -2.980905 1 C s 210 -2.692172 9 N py
161 -2.589684 6 C py 104 2.377097 4 C pz
Vector 89 Occ=0.000000D+00 E= 9.699409D-02
MO Center= -6.7D-01, 4.4D-01, -1.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.351987 10 C s 382 -5.761716 16 H s
188 -4.594612 8 H s 16 -3.971576 1 C py
266 -3.710946 11 N s 295 -3.562269 12 N s
74 -3.514005 3 C py 43 3.372389 2 C s
45 3.339334 2 C py 103 3.042826 4 C py
Vector 90 Occ=0.000000D+00 E= 9.722550D-02
MO Center= -5.8D-01, -8.7D-01, -3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.400646 1 C py 237 -5.451029 10 C s
73 5.391291 3 C px 15 5.213411 1 C px
188 -5.173068 8 H s 178 4.926907 7 H s
131 4.865584 5 C px 266 -4.319210 11 N s
103 3.252937 4 C py 101 3.197677 4 C s
Vector 91 Occ=0.000000D+00 E= 1.042673D-01
MO Center= -5.1D-01, -9.1D-01, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.213020 14 N s 160 -5.307351 6 C px
73 4.956167 3 C px 295 -4.709316 12 N s
266 4.510904 11 N s 44 -4.442397 2 C px
178 4.413732 7 H s 208 -4.092520 9 N s
412 -3.924430 18 O s 74 3.652778 3 C py
Vector 92 Occ=0.000000D+00 E= 1.063911D-01
MO Center= 4.0D-01, -1.1D+00, -7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.814815 5 C px 188 -6.024764 8 H s
73 4.689124 3 C px 266 4.174575 11 N s
16 -3.832133 1 C py 412 3.667566 18 O s
355 3.592575 14 N py 15 3.242218 1 C px
102 -2.744582 4 C px 178 2.626272 7 H s
Vector 93 Occ=0.000000D+00 E= 1.105404D-01
MO Center= -1.3D+00, -3.8D-01, -9.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.142619 10 C s 16 6.119869 1 C py
178 5.997521 7 H s 73 4.988273 3 C px
74 4.430172 3 C py 295 4.227215 12 N s
208 -4.166373 9 N s 266 -3.636512 11 N s
211 3.608078 9 N pz 103 -3.107900 4 C py
Vector 94 Occ=0.000000D+00 E= 1.187037D-01
MO Center= -4.3D-02, 2.3D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.503343 9 N s 499 -4.472339 21 O s
268 4.406400 11 N py 188 -3.189021 8 H s
162 -2.996443 6 C pz 131 2.976551 5 C px
382 -2.926075 16 H s 45 2.673931 2 C py
14 2.105414 1 C s 43 2.101458 2 C s
Vector 95 Occ=0.000000D+00 E= 1.199602D-01
MO Center= -2.4D-01, 4.5D-01, -7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.519432 10 C s 131 -4.024324 5 C px
188 3.602776 8 H s 295 -3.320143 12 N s
17 3.016416 1 C pz 44 -2.419433 2 C px
567 2.291035 24 O s 178 2.277226 7 H s
14 -2.262096 1 C s 103 2.272443 4 C py
Vector 96 Occ=0.000000D+00 E= 1.245344D-01
MO Center= 3.2D-01, 7.4D-02, 7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.955786 9 N s 266 -8.885397 11 N s
268 5.407597 11 N py 353 4.896153 14 N s
211 4.245707 9 N pz 470 3.579185 20 O s
16 3.371618 1 C py 499 -3.052944 21 O s
441 -2.977474 19 O s 237 -2.683036 10 C s
Vector 97 Occ=0.000000D+00 E= 1.304498D-01
MO Center= -2.4D-01, 1.5D+00, -6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.452226 11 N s 237 10.691731 10 C s
16 -9.243283 1 C py 208 -7.382433 9 N s
382 6.780342 16 H s 210 -5.419458 9 N py
162 -4.482501 6 C pz 101 -4.456359 4 C s
392 -4.353743 17 H s 240 4.031564 10 C pz
Vector 98 Occ=0.000000D+00 E= 1.345378D-01
MO Center= -5.5D-01, 1.8D-01, -2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.822781 6 C px 15 -4.618590 1 C px
178 4.380335 7 H s 392 4.398425 17 H s
16 -3.595573 1 C py 44 3.071983 2 C px
295 -2.959707 12 N s 101 -2.860602 4 C s
46 2.710274 2 C pz 470 2.396977 20 O s
Vector 99 Occ=0.000000D+00 E= 1.408535D-01
MO Center= -8.1D-01, 1.2D+00, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.221246 1 C py 295 12.347633 12 N s
101 10.544153 4 C s 237 -9.671723 10 C s
160 -9.150716 6 C px 208 -8.561271 9 N s
44 7.858642 2 C px 353 7.272981 14 N s
74 6.808743 3 C py 43 -6.413606 2 C s
Vector 100 Occ=0.000000D+00 E= 1.416085D-01
MO Center= -4.9D-01, -1.1D+00, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.089250 1 C py 208 -9.197626 9 N s
353 7.251239 14 N s 295 7.064163 12 N s
44 6.670290 2 C px 101 5.728941 4 C s
162 5.729750 6 C pz 45 -5.447162 2 C py
161 -5.346042 6 C py 73 -4.630328 3 C px
Vector 101 Occ=0.000000D+00 E= 1.466638D-01
MO Center= -2.3D-01, -9.0D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.228643 1 C py 237 -6.233272 10 C s
266 -6.219624 11 N s 101 5.489926 4 C s
17 -4.989240 1 C pz 74 4.939797 3 C py
162 4.930719 6 C pz 538 -4.491103 23 O s
567 4.382715 24 O s 297 4.185197 12 N py
Vector 102 Occ=0.000000D+00 E= 1.522897D-01
MO Center= -3.3D-01, 5.1D-01, 5.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.103893 2 C pz 17 -6.997613 1 C pz
372 -4.538878 15 H s 75 -4.501550 3 C pz
162 4.044480 6 C pz 268 -3.917214 11 N py
240 3.284033 10 C pz 567 -2.981563 24 O s
382 2.961324 16 H s 104 2.925073 4 C pz
Vector 103 Occ=0.000000D+00 E= 1.524180D-01
MO Center= 2.8D-01, -5.3D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.146895 1 C px 160 -9.382317 6 C px
44 -8.366180 2 C px 131 7.799219 5 C px
73 5.976104 3 C px 132 -5.934612 5 C py
188 -5.909853 8 H s 412 -4.981797 18 O s
103 4.653766 4 C py 102 -4.590925 4 C px
Vector 104 Occ=0.000000D+00 E= 1.577902D-01
MO Center= 3.3D-01, -3.6D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.003066 14 N s 160 -7.960449 6 C px
103 7.601477 4 C py 295 5.482993 12 N s
266 4.737155 11 N s 237 -4.646620 10 C s
74 -4.538279 3 C py 441 -3.915544 19 O s
412 -3.665586 18 O s 132 -3.508858 5 C py
Vector 105 Occ=0.000000D+00 E= 1.620847D-01
MO Center= 4.9D-02, 2.2D-01, -7.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.226930 12 N s 44 9.597239 2 C px
16 7.193913 1 C py 132 5.281163 5 C py
73 -5.096115 3 C px 45 -4.639397 2 C py
567 -4.417122 24 O s 15 -4.323060 1 C px
392 4.219686 17 H s 266 -4.168883 11 N s
Vector 106 Occ=0.000000D+00 E= 1.663868D-01
MO Center= -6.8D-01, -2.5D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.740317 14 N s 295 8.382865 12 N s
208 -7.196413 9 N s 17 7.145463 1 C pz
46 -7.045637 2 C pz 567 -6.581975 24 O s
266 6.354861 11 N s 160 -4.862558 6 C px
412 -4.794323 18 O s 268 -4.532341 11 N py
Vector 107 Occ=0.000000D+00 E= 1.679160D-01
MO Center= 1.1D-02, 5.8D-01, -2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.125085 10 C s 16 -10.239004 1 C py
208 7.959688 9 N s 441 7.680693 19 O s
355 -6.911902 14 N py 353 -5.879047 14 N s
295 5.456142 12 N s 160 5.166968 6 C px
412 -4.959729 18 O s 101 -4.919225 4 C s
Vector 108 Occ=0.000000D+00 E= 1.735588D-01
MO Center= 6.6D-02, -3.0D-01, -9.1D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.743325 14 N s 45 -8.358270 2 C py
103 -8.355056 4 C py 74 7.974663 3 C py
161 -7.444699 6 C py 208 6.795029 9 N s
132 6.373596 5 C py 295 5.868243 12 N s
159 -5.762730 6 C s 266 -5.233091 11 N s
Vector 109 Occ=0.000000D+00 E= 1.791951D-01
MO Center= 1.0D-01, -8.8D-01, -1.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.625700 1 C py 74 9.594995 3 C py
103 -9.227068 4 C py 208 -7.848798 9 N s
132 6.888427 5 C py 237 -6.255543 10 C s
188 5.893550 8 H s 499 -5.193545 21 O s
266 5.103199 11 N s 470 5.113994 20 O s
Vector 110 Occ=0.000000D+00 E= 1.839310D-01
MO Center= -3.7D-01, -3.8D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.386391 12 N s 160 14.525826 6 C px
44 14.359865 2 C px 15 -11.895900 1 C px
16 -11.525532 1 C py 353 -7.995172 14 N s
355 6.269144 14 N py 101 -6.226086 4 C s
567 -6.097322 24 O s 266 5.706699 11 N s
Vector 111 Occ=0.000000D+00 E= 1.921795D-01
MO Center= -5.6D-03, 1.2D-01, 1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.646898 12 N s 46 -9.440961 2 C pz
17 8.987991 1 C pz 208 -8.836598 9 N s
266 8.824899 11 N s 353 -8.431602 14 N s
45 -7.685504 2 C py 538 -7.512981 23 O s
44 7.205897 2 C px 162 -6.723616 6 C pz
Vector 112 Occ=0.000000D+00 E= 1.937689D-01
MO Center= -3.0D-01, 2.5D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.791868 12 N s 237 -11.518117 10 C s
16 8.910024 1 C py 353 -8.752559 14 N s
266 -8.390126 11 N s 44 7.952187 2 C px
567 -5.929250 24 O s 161 5.523833 6 C py
441 5.543670 19 O s 101 4.714034 4 C s
Vector 113 Occ=0.000000D+00 E= 1.994235D-01
MO Center= 6.3D-01, 1.5D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.951121 11 N s 208 -13.266049 9 N s
16 -7.011942 1 C py 355 -6.372817 14 N py
441 5.895924 19 O s 161 5.833108 6 C py
268 -5.054832 11 N py 132 -4.307839 5 C py
237 4.278647 10 C s 101 -3.744722 4 C s
Vector 114 Occ=0.000000D+00 E= 2.049559D-01
MO Center= -8.8D-01, -1.2D-01, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 5.182580 23 O s 17 -4.482884 1 C pz
297 -3.949659 12 N py 15 -3.563097 1 C px
567 -3.490103 24 O s 162 3.381853 6 C pz
46 3.099062 2 C pz 295 -3.077222 12 N s
382 -2.902883 16 H s 16 2.837318 1 C py
Vector 115 Occ=0.000000D+00 E= 2.069531D-01
MO Center= -1.5D-01, -8.5D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.623949 14 N s 160 -9.790810 6 C px
295 6.393865 12 N s 538 -6.376483 23 O s
297 5.397780 12 N py 16 5.306061 1 C py
103 -5.176043 4 C py 237 -5.112750 10 C s
74 4.827056 3 C py 73 -4.722698 3 C px
Vector 116 Occ=0.000000D+00 E= 2.168380D-01
MO Center= 8.8D-01, -1.3D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.394357 14 N s 16 -10.069080 1 C py
160 -8.241955 6 C px 295 7.619613 12 N s
17 -7.295701 1 C pz 208 6.565283 9 N s
162 6.059403 6 C pz 101 -4.565785 4 C s
14 -4.418689 1 C s 46 4.401857 2 C pz
Vector 117 Occ=0.000000D+00 E= 2.194964D-01
MO Center= 1.6D-01, -5.1D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.064874 1 C py 353 -16.033647 14 N s
237 -15.044707 10 C s 101 10.439387 4 C s
266 -9.952070 11 N s 160 7.912501 6 C px
72 7.368097 3 C s 14 6.880359 1 C s
268 6.104463 11 N py 470 6.046339 20 O s
Vector 118 Occ=0.000000D+00 E= 2.247242D-01
MO Center= 5.8D-02, -6.9D-02, -1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.109456 2 C px 160 9.143110 6 C px
295 8.471382 12 N s 266 -8.292562 11 N s
353 -8.042355 14 N s 16 7.452692 1 C py
46 -6.638025 2 C pz 15 -5.015847 1 C px
237 -4.035354 10 C s 101 3.885586 4 C s
Vector 119 Occ=0.000000D+00 E= 2.289059D-01
MO Center= -1.2D-01, 7.5D-02, 3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 9.364555 11 N s 15 8.390563 1 C px
208 -6.793447 9 N s 160 -6.231929 6 C px
44 -6.051212 2 C px 73 5.248683 3 C px
269 -4.545821 11 N pz 17 4.138406 1 C pz
161 4.148398 6 C py 355 -4.096430 14 N py
Vector 120 Occ=0.000000D+00 E= 2.366334D-01
MO Center= -1.3D-01, 1.8D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.927110 12 N s 44 10.882683 2 C px
16 10.432209 1 C py 353 10.149057 14 N s
17 -8.386895 1 C pz 45 -7.950631 2 C py
161 -6.403332 6 C py 159 -6.326030 6 C s
162 5.835413 6 C pz 441 -5.387584 19 O s
Vector 121 Occ=0.000000D+00 E= 2.388612D-01
MO Center= -5.7D-01, -6.9D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.789479 3 C px 103 6.378265 4 C py
45 6.092020 2 C py 17 -5.274719 1 C pz
162 4.358402 6 C pz 208 -4.327184 9 N s
266 -4.229336 11 N s 178 3.899741 7 H s
297 -3.785130 12 N py 16 3.653002 1 C py
Vector 122 Occ=0.000000D+00 E= 2.398163D-01
MO Center= -4.7D-01, 2.1D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.250124 1 C px 44 -9.993063 2 C px
160 -7.921126 6 C px 16 5.920776 1 C py
159 5.643933 6 C s 208 -5.445484 9 N s
45 5.314244 2 C py 210 5.066725 9 N py
103 5.038704 4 C py 296 4.606760 12 N px
Vector 123 Occ=0.000000D+00 E= 2.451593D-01
MO Center= -7.7D-01, -1.1D+00, -3.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.694544 3 C py 45 -5.599643 2 C py
131 5.031965 5 C px 103 -4.985882 4 C py
297 4.337626 12 N py 188 -4.079902 8 H s
237 3.480261 10 C s 538 -2.875440 23 O s
132 -2.566813 5 C py 187 -2.556158 8 H s
Vector 124 Occ=0.000000D+00 E= 2.513602D-01
MO Center= -2.9D-01, -1.2D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.106258 1 C py 45 -10.830927 2 C py
103 -9.606373 4 C py 295 9.606149 12 N s
74 9.428667 3 C py 131 8.125105 5 C px
44 7.782861 2 C px 101 7.689080 4 C s
160 -7.418252 6 C px 161 -7.037876 6 C py
Vector 125 Occ=0.000000D+00 E= 2.599725D-01
MO Center= 3.2D-01, -7.3D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.083781 14 N s 17 11.927054 1 C pz
16 8.656353 1 C py 46 -8.226782 2 C pz
161 -7.705575 6 C py 132 7.408725 5 C py
266 -6.054763 11 N s 159 -5.926091 6 C s
162 -5.336851 6 C pz 160 -5.009014 6 C px
Vector 126 Occ=0.000000D+00 E= 2.627735D-01
MO Center= -1.2D-01, 8.4D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 21.393567 10 C s 16 -8.567054 1 C py
210 -8.249056 9 N py 103 -7.120762 4 C py
233 6.008145 10 C s 14 -5.081639 1 C s
45 -4.925529 2 C py 355 4.252813 14 N py
74 4.213658 3 C py 101 -3.964802 4 C s
Vector 127 Occ=0.000000D+00 E= 2.648530D-01
MO Center= -5.7D-01, -5.3D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.763097 10 C s 16 -12.637571 1 C py
74 -8.124907 3 C py 132 -7.380609 5 C py
355 -6.646333 14 N py 101 -6.261666 4 C s
103 5.499857 4 C py 161 5.272961 6 C py
441 5.202427 19 O s 412 -3.993232 18 O s
Vector 128 Occ=0.000000D+00 E= 2.719640D-01
MO Center= 2.4D-01, 5.0D-02, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.235232 1 C pz 266 13.994576 11 N s
162 -12.521780 6 C pz 46 -10.969255 2 C pz
211 -9.262737 9 N pz 208 -8.760676 9 N s
16 -5.265937 1 C py 295 5.109083 12 N s
269 -4.628518 11 N pz 297 -4.451129 12 N py
Vector 129 Occ=0.000000D+00 E= 2.728650D-01
MO Center= -1.9D-01, 4.1D-02, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 15.476037 1 C px 266 -10.638152 11 N s
353 -8.585470 14 N s 17 8.211503 1 C pz
16 7.754165 1 C py 295 6.460047 12 N s
160 -6.413671 6 C px 46 -6.279094 2 C pz
44 -5.991119 2 C px 131 5.215973 5 C px
Vector 130 Occ=0.000000D+00 E= 2.782587D-01
MO Center= 4.8D-01, -3.7D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.313506 9 N s 16 -13.082099 1 C py
132 -7.534803 5 C py 161 5.772929 6 C py
17 -5.527342 1 C pz 46 5.098808 2 C pz
101 -5.007051 4 C s 355 -4.754713 14 N py
74 -4.713302 3 C py 266 -4.368824 11 N s
Vector 131 Occ=0.000000D+00 E= 2.837008D-01
MO Center= 1.0D-01, 9.5D-02, 7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.361354 1 C py 208 -26.867158 9 N s
101 9.604362 4 C s 160 -9.095209 6 C px
297 -8.974994 12 N py 567 -6.929781 24 O s
353 6.571307 14 N s 43 -6.200788 2 C s
131 6.120992 5 C px 538 5.590344 23 O s
Vector 132 Occ=0.000000D+00 E= 2.841757D-01
MO Center= 6.0D-01, -7.9D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.916105 9 N s 353 12.744709 14 N s
161 -12.143507 6 C py 355 10.300214 14 N py
441 -9.232494 19 O s 132 8.022323 5 C py
266 -7.594667 11 N s 210 6.497679 9 N py
159 -5.874593 6 C s 15 -5.456136 1 C px
Vector 133 Occ=0.000000D+00 E= 2.918903D-01
MO Center= -3.9D-01, 3.4D-01, -3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.716610 10 C s 15 -9.312197 1 C px
295 -6.929188 12 N s 16 -6.564875 1 C py
160 5.229381 6 C px 353 4.742245 14 N s
131 -4.535563 5 C px 238 3.684186 10 C px
210 3.408239 9 N py 43 3.381321 2 C s
Vector 134 Occ=0.000000D+00 E= 2.952122D-01
MO Center= 1.1D-01, -1.1D+00, 3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.802391 11 N s 208 -13.244495 9 N s
188 -6.470288 8 H s 131 6.015718 5 C px
132 -5.579111 5 C py 210 5.470097 9 N py
15 -5.198405 1 C px 43 4.658206 2 C s
44 4.670438 2 C px 211 -4.601080 9 N pz
Vector 135 Occ=0.000000D+00 E= 2.976321D-01
MO Center= -2.5D-01, -1.7D+00, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.357742 1 C py 73 -11.357572 3 C px
208 -7.824942 9 N s 131 -7.718134 5 C px
101 7.324310 4 C s 295 6.996088 12 N s
132 6.753168 5 C py 102 6.408270 4 C px
210 6.177009 9 N py 160 -5.907864 6 C px
Vector 136 Occ=0.000000D+00 E= 3.020903D-01
MO Center= -2.7D-01, -7.4D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.816572 1 C px 44 -12.221887 2 C px
73 11.415101 3 C px 161 9.208551 6 C py
160 -8.906043 6 C px 131 8.344880 5 C px
353 -7.843527 14 N s 297 7.545954 12 N py
132 -7.171052 5 C py 355 -6.632319 14 N py
Vector 137 Occ=0.000000D+00 E= 3.044928D-01
MO Center= -2.0D-01, -5.4D-01, -1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.572964 1 C py 208 -11.764170 9 N s
295 11.766872 12 N s 74 9.247545 3 C py
43 -8.500644 2 C s 45 -8.061810 2 C py
101 7.342536 4 C s 132 7.182907 5 C py
44 6.774948 2 C px 159 -6.249669 6 C s
Vector 138 Occ=0.000000D+00 E= 3.111105D-01
MO Center= 3.1D-01, 6.3D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.629329 9 N s 16 -12.666642 1 C py
266 -11.863572 11 N s 237 9.176346 10 C s
160 8.227255 6 C px 269 8.223740 11 N pz
355 6.612436 14 N py 412 5.498002 18 O s
210 -5.115540 9 N py 74 -4.801723 3 C py
Vector 139 Occ=0.000000D+00 E= 3.189670D-01
MO Center= -7.6D-01, 1.6D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.181914 11 N s 208 -11.460453 9 N s
295 10.166196 12 N s 15 8.867334 1 C px
160 -8.792117 6 C px 296 8.733240 12 N px
237 -8.066244 10 C s 297 6.904610 12 N py
74 6.748373 3 C py 538 -6.781157 23 O s
Vector 140 Occ=0.000000D+00 E= 3.253893D-01
MO Center= -1.5D-01, 8.8D-01, 5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.718311 11 N s 210 -11.815756 9 N py
295 -7.668583 12 N s 237 7.162965 10 C s
16 -6.315333 1 C py 269 -6.100689 11 N pz
14 -5.045988 1 C s 101 -5.029398 4 C s
17 4.877439 1 C pz 297 4.829244 12 N py
Vector 141 Occ=0.000000D+00 E= 3.310656D-01
MO Center= -5.0D-01, 3.4D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.782958 2 C px 15 -10.430172 1 C px
353 9.179120 14 N s 208 -6.596674 9 N s
296 -6.087619 12 N px 160 5.964070 6 C px
295 5.889099 12 N s 46 -5.732576 2 C pz
354 -5.691954 14 N px 159 -5.038186 6 C s
Vector 142 Occ=0.000000D+00 E= 3.330273D-01
MO Center= 8.6D-01, 4.3D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.578683 11 N s 162 7.048308 6 C pz
16 -6.741282 1 C py 297 5.931585 12 N py
356 -5.284922 14 N pz 15 4.876883 1 C px
44 -4.384404 2 C px 296 4.129185 12 N px
538 -4.098091 23 O s 17 -3.987095 1 C pz
Vector 143 Occ=0.000000D+00 E= 3.344880D-01
MO Center= 4.5D-01, 1.2D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 49.588007 11 N s 16 -30.158746 1 C py
101 -15.486744 4 C s 208 -13.989941 9 N s
211 -13.151311 9 N pz 268 -9.947825 11 N py
14 -8.941135 1 C s 209 -8.957183 9 N px
267 -6.638188 11 N px 269 -6.387780 11 N pz
Vector 144 Occ=0.000000D+00 E= 3.395911D-01
MO Center= 8.8D-02, 7.8D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 45.913427 11 N s 16 -31.446621 1 C py
101 -17.318877 4 C s 237 14.126603 10 C s
211 -13.505048 9 N pz 14 -12.928183 1 C s
208 -10.451776 9 N s 210 -9.543884 9 N py
44 -7.770265 2 C px 209 -7.751330 9 N px
Vector 145 Occ=0.000000D+00 E= 3.428122D-01
MO Center= -4.2D-01, -5.1D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.364132 6 C px 354 -6.298490 14 N px
17 5.769148 1 C pz 46 -5.456588 2 C pz
266 4.981178 11 N s 102 4.674307 4 C px
15 -4.623586 1 C px 131 -4.180176 5 C px
237 -4.055761 10 C s 103 3.909003 4 C py
Vector 146 Occ=0.000000D+00 E= 3.463315D-01
MO Center= -2.4D-01, -5.4D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.020779 11 N s 210 -9.469156 9 N py
16 -8.370197 1 C py 324 -8.161647 13 O s
131 -6.915102 5 C px 14 -6.394929 1 C s
44 -5.839334 2 C px 353 5.250740 14 N s
101 -5.219850 4 C s 160 4.911995 6 C px
Vector 147 Occ=0.000000D+00 E= 3.520151D-01
MO Center= -8.7D-02, 3.0D-01, 3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.502591 9 N s 268 6.936390 11 N py
210 -6.654677 9 N py 103 5.955139 4 C py
324 5.082138 13 O s 499 -4.786628 21 O s
353 4.419007 14 N s 14 -4.192574 1 C s
46 3.922743 2 C pz 15 -3.827395 1 C px
Vector 148 Occ=0.000000D+00 E= 3.604775D-01
MO Center= 2.0D-01, 4.9D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.260846 9 N s 16 -15.356997 1 C py
237 10.400290 10 C s 268 -10.096431 11 N py
210 9.853896 9 N py 160 8.920986 6 C px
266 -8.149566 11 N s 101 -7.074674 4 C s
354 -6.939211 14 N px 269 5.968666 11 N pz
Vector 149 Occ=0.000000D+00 E= 3.626081D-01
MO Center= -4.7D-01, -1.4D-01, -2.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.347216 11 N s 237 10.590579 10 C s
45 -10.450127 2 C py 155 6.959940 6 C s
74 6.772840 3 C py 208 -5.584692 9 N s
209 -5.345374 9 N px 354 5.253783 14 N px
103 -4.766777 4 C py 210 -4.745931 9 N py
Vector 150 Occ=0.000000D+00 E= 3.720566D-01
MO Center= -1.3D-01, -3.5D-01, 4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.794914 1 C py 208 -19.263640 9 N s
237 -13.425427 10 C s 266 12.857559 11 N s
103 9.036622 4 C py 101 7.387122 4 C s
353 7.029273 14 N s 412 -6.882372 18 O s
355 -6.691139 14 N py 297 -5.390839 12 N py
Vector 151 Occ=0.000000D+00 E= 3.736804D-01
MO Center= -4.6D-01, -3.2D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.881111 9 N s 266 -13.855901 11 N s
160 10.866908 6 C px 15 -7.535454 1 C px
16 -6.588795 1 C py 211 5.841671 9 N pz
354 -5.664808 14 N px 44 5.606060 2 C px
295 5.372461 12 N s 296 -4.800049 12 N px
Vector 152 Occ=0.000000D+00 E= 3.799604D-01
MO Center= -1.7D-01, 4.6D-01, 5.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 15.749794 4 C py 74 -12.841487 3 C py
45 9.176141 2 C py 132 -8.768272 5 C py
161 8.051337 6 C py 44 -7.006895 2 C px
353 -6.839345 14 N s 499 6.440972 21 O s
297 -6.397424 12 N py 73 6.301270 3 C px
Vector 153 Occ=0.000000D+00 E= 3.841137D-01
MO Center= 7.4D-01, 1.1D+00, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.061450 11 N s 16 -15.674611 1 C py
208 -12.150068 9 N s 268 -11.696779 11 N py
353 10.629216 14 N s 101 -9.496640 4 C s
237 9.417193 10 C s 211 -9.234861 9 N pz
412 -8.148391 18 O s 470 -6.990711 20 O s
Vector 154 Occ=0.000000D+00 E= 3.874186D-01
MO Center= 6.3D-02, 9.3D-02, 7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 29.741037 9 N s 16 -18.597929 1 C py
266 -16.129841 11 N s 355 9.606249 14 N py
295 -9.496199 12 N s 441 -9.135278 19 O s
15 -8.944245 1 C px 211 8.790322 9 N pz
353 8.411387 14 N s 17 -8.319406 1 C pz
Vector 155 Occ=0.000000D+00 E= 3.908855D-01
MO Center= 1.6D-01, 8.0D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.922307 1 C py 237 -16.997641 10 C s
266 -13.039046 11 N s 101 12.931270 4 C s
208 -11.457522 9 N s 44 10.772581 2 C px
295 10.207987 12 N s 74 9.676385 3 C py
209 9.083136 9 N px 353 -7.399663 14 N s
Vector 156 Occ=0.000000D+00 E= 4.053169D-01
MO Center= -9.8D-01, 5.4D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 30.069521 12 N s 44 13.421619 2 C px
567 -12.712125 24 O s 45 -9.194965 2 C py
538 -8.621389 23 O s 296 -7.808246 12 N px
160 7.170371 6 C px 353 -6.699274 14 N s
267 6.031733 11 N px 16 4.960472 1 C py
Vector 157 Occ=0.000000D+00 E= 4.084059D-01
MO Center= 1.7D-01, 4.1D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 46.560545 11 N s 208 -21.523680 9 N s
470 -18.464813 20 O s 103 -11.921306 4 C py
268 -9.544697 11 N py 237 7.696438 10 C s
209 -7.482946 9 N px 45 -6.568073 2 C py
210 -6.273946 9 N py 101 -5.790107 4 C s
Vector 158 Occ=0.000000D+00 E= 4.112065D-01
MO Center= 5.4D-01, 2.5D-02, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.675830 6 C px 15 -17.160032 1 C px
353 -16.256502 14 N s 17 14.830948 1 C pz
44 13.844777 2 C px 237 11.641827 10 C s
162 -11.462261 6 C pz 354 -11.126289 14 N px
46 -9.636175 2 C pz 296 -9.447755 12 N px
Vector 159 Occ=0.000000D+00 E= 4.145658D-01
MO Center= 7.8D-01, 5.0D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 35.355220 1 C py 266 -28.840377 11 N s
353 25.458029 14 N s 101 18.895917 4 C s
208 -16.976589 9 N s 44 15.504678 2 C px
74 15.470672 3 C py 295 14.762805 12 N s
132 14.110376 5 C py 441 -12.142055 19 O s
Vector 160 Occ=0.000000D+00 E= 4.284176D-01
MO Center= 5.8D-01, 2.4D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.158476 9 N s 353 22.514193 14 N s
237 16.238300 10 C s 161 -12.954162 6 C py
16 -12.545548 1 C py 269 12.579615 11 N pz
266 -11.274676 11 N s 17 -8.883543 1 C pz
14 -7.941341 1 C s 499 7.732734 21 O s
Vector 161 Occ=0.000000D+00 E= 4.372493D-01
MO Center= 3.5D-01, -1.2D-02, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.962909 1 C py 266 -21.516870 11 N s
295 -13.605675 12 N s 101 13.154297 4 C s
470 11.957947 20 O s 268 11.066184 11 N py
353 10.135020 14 N s 412 -8.637502 18 O s
209 7.959073 9 N px 208 -7.526891 9 N s
Vector 162 Occ=0.000000D+00 E= 4.402812D-01
MO Center= -1.9D-01, -1.2D-01, -2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.038243 9 N s 210 11.415466 9 N py
353 10.834189 14 N s 295 10.726935 12 N s
412 -10.472445 18 O s 567 -9.365085 24 O s
355 -8.268885 14 N py 268 -7.326414 11 N py
269 7.283178 11 N pz 160 -6.883848 6 C px
Vector 163 Occ=0.000000D+00 E= 4.520475D-01
MO Center= 3.2D-01, 2.7D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.423572 12 N s 268 -10.345653 11 N py
44 9.757040 2 C px 45 -9.566077 2 C py
470 -9.563154 20 O s 160 9.293454 6 C px
15 -7.740905 1 C px 211 -7.570301 9 N pz
237 7.538659 10 C s 10 7.450520 1 C s
Vector 164 Occ=0.000000D+00 E= 4.602369D-01
MO Center= -2.2D-01, -3.3D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.920446 11 N s 295 17.666273 12 N s
353 10.073830 14 N s 16 -9.894348 1 C py
45 -8.482785 2 C py 211 -7.662058 9 N pz
441 -7.624252 19 O s 208 -7.421860 9 N s
538 -6.698681 23 O s 499 -6.545476 21 O s
Vector 165 Occ=0.000000D+00 E= 4.647806D-01
MO Center= -5.5D-01, -2.7D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 22.062820 12 N s 16 13.805880 1 C py
210 -12.242048 9 N py 44 10.915628 2 C px
45 -10.597120 2 C py 538 -9.624396 23 O s
208 -9.151169 9 N s 10 -7.883416 1 C s
567 -7.796902 24 O s 74 7.663103 3 C py
Vector 166 Occ=0.000000D+00 E= 4.684781D-01
MO Center= -2.7D-01, -3.1D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.723286 12 N s 538 -10.270525 23 O s
266 9.690083 11 N s 45 -8.565463 2 C py
44 7.688488 2 C px 297 6.540249 12 N py
103 -6.436354 4 C py 74 5.503178 3 C py
68 -5.457547 3 C s 268 -4.919799 11 N py
Vector 167 Occ=0.000000D+00 E= 4.811937D-01
MO Center= 5.6D-01, -6.8D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.970510 11 N s 16 -15.873361 1 C py
101 -11.542134 4 C s 353 10.276419 14 N s
441 -9.794829 19 O s 210 -9.713540 9 N py
470 -9.516889 20 O s 208 -8.739415 9 N s
269 -8.590490 11 N pz 14 -8.144562 1 C s
Vector 168 Occ=0.000000D+00 E= 4.840096D-01
MO Center= -2.4D-02, 5.5D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.973980 14 N s 470 -11.733683 20 O s
441 -10.882646 19 O s 499 9.493855 21 O s
161 -9.127714 6 C py 268 -9.131735 11 N py
296 -7.129786 12 N px 160 -6.556688 6 C px
15 -6.464199 1 C px 266 6.040455 11 N s
Vector 169 Occ=0.000000D+00 E= 4.866753D-01
MO Center= -2.9D-01, -4.2D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.939837 11 N s 441 -10.543434 19 O s
353 9.716214 14 N s 470 -8.544752 20 O s
268 -7.160499 11 N py 567 -6.682088 24 O s
538 6.336374 23 O s 499 6.279464 21 O s
39 5.279937 2 C s 355 5.193527 14 N py
Vector 170 Occ=0.000000D+00 E= 4.932834D-01
MO Center= 3.9D-01, -6.3D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 18.575896 18 O s 16 -13.122839 1 C py
355 12.967025 14 N py 353 -12.469382 14 N s
160 12.115265 6 C px 441 -10.564330 19 O s
354 -8.353624 14 N px 297 8.243655 12 N py
567 8.199736 24 O s 210 -6.060797 9 N py
Vector 171 Occ=0.000000D+00 E= 4.961919D-01
MO Center= -9.6D-01, -5.3D-02, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 22.930532 23 O s 295 -17.684603 12 N s
297 -15.163105 12 N py 16 -10.550478 1 C py
210 -9.426298 9 N py 45 8.732899 2 C py
441 8.505053 19 O s 44 -8.338614 2 C px
155 -8.085711 6 C s 567 -7.848125 24 O s
Vector 172 Occ=0.000000D+00 E= 5.037695D-01
MO Center= -9.1D-01, -2.8D-01, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 17.439725 24 O s 297 13.692037 12 N py
538 -11.618021 23 O s 353 11.062085 14 N s
296 10.665629 12 N px 44 -9.460552 2 C px
16 -8.587269 1 C py 499 -8.606745 21 O s
295 -8.500291 12 N s 266 7.798489 11 N s
center of mass
--------------
x = -0.00892467 y = -0.03152529 z = 0.01503273
moments of inertia (a.u.)
------------------
3901.124049340349 -267.431203978038 430.812734206405
-267.431203978038 3657.097083123548 -494.116850292389
430.812734206405 -494.116850292389 6444.159511006693
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.437953 1.435031 1.435031 -3.308015
1 0 1 0 -2.180268 1.811326 1.811326 -5.802920
1 0 0 1 -1.523102 0.669854 0.669854 -2.862810
2 2 0 0 -91.081411 -831.103121 -831.103121 1571.124832
2 1 1 0 -6.683201 -65.428474 -65.428474 124.173747
2 1 0 1 1.530494 108.097643 108.097643 -214.664792
2 0 2 0 -69.125712 -920.011399 -920.011399 1770.897086
2 0 1 1 -3.789819 -120.552147 -120.552147 237.314476
2 0 0 2 -77.063219 -183.962847 -183.962847 290.862476
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.207010 0.131555 -0.285071 -0.000920 -0.003796 -0.000218
2 C -2.520033 -1.132410 0.109886 -0.009432 0.006847 0.002224
3 C -2.720933 -3.743125 -0.060540 0.002540 -0.002613 -0.000879
4 C -0.605000 -5.191852 -0.583190 -0.002657 -0.003963 0.000055
5 C 1.708944 -4.012567 -0.962958 -0.000686 0.000180 0.000744
6 C 1.900436 -1.401245 -0.840564 0.010374 0.005419 -0.000680
7 H -4.518221 -4.646703 0.254988 0.000522 -0.000762 0.000154
8 H 3.372971 -5.108760 -1.393557 -0.001497 -0.001164 -0.000157
9 N -0.016074 2.788716 -0.144422 0.003755 0.003158 0.002023
10 C -1.030809 4.527196 -2.014935 -0.002028 -0.002898 0.002739
11 N 1.317346 3.794989 1.826235 0.000938 -0.001509 -0.001906
12 N -4.851779 0.208505 0.811930 0.010658 -0.005314 -0.003262
13 O -0.922172 -7.716578 -0.696135 0.003393 0.005056 -0.000160
14 N 4.408666 -0.344957 -1.412752 -0.010657 -0.003152 0.003542
15 H -2.340696 5.850694 -1.149372 0.000052 0.001137 -0.000182
16 H -2.003907 3.424011 -3.444971 0.000308 0.000729 -0.000388
17 H 0.505915 5.576921 -2.899026 0.000126 0.001124 -0.000294
18 O 6.146149 -1.856559 -1.717060 0.004900 -0.002467 -0.001862
19 O 4.628846 1.944461 -1.618820 -0.001661 0.003959 0.001784
20 O 2.143504 2.292624 3.396471 -0.000367 -0.005218 -0.000251
21 O 1.529210 6.096734 1.827878 -0.002033 0.003772 -0.003790
22 H 0.629135 -8.586382 -1.062256 -0.002205 -0.000842 0.000201
23 O -4.735631 2.469142 1.286529 0.001620 0.004070 -0.000276
24 O -6.804142 -1.043423 0.907222 -0.005043 -0.001754 0.000839
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 57.87 |
----------------------------------------
| WALL | 0.05 | 64.80 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -1015.92757556 -3.5D-03 0.00820 0.00198 0.04461 0.16016 2073.5
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 1.41040 -0.00085
2 Stretch 1 6 1.40997 -0.00171
3 Stretch 1 9 1.41170 0.00024
4 Stretch 2 3 1.38855 0.00222
5 Stretch 2 12 1.47107 -0.00820
6 Stretch 3 4 1.38490 -0.00130
7 Stretch 3 7 1.07753 -0.00010
8 Stretch 4 5 1.38895 0.00086
9 Stretch 4 13 1.34785 -0.00433
10 Stretch 5 6 1.38708 0.00192
11 Stretch 5 8 1.07880 -0.00056
12 Stretch 6 14 1.47168 -0.00803
13 Stretch 9 10 1.45411 -0.00065
14 Stretch 9 11 1.36709 -0.00644
15 Stretch 10 15 1.08664 0.00062
16 Stretch 10 16 1.08564 -0.00027
17 Stretch 10 17 1.09029 0.00079
18 Stretch 11 20 1.23030 0.00307
19 Stretch 11 21 1.22318 0.00357
20 Stretch 12 23 1.22390 0.00400
21 Stretch 12 24 1.22834 0.00522
22 Stretch 13 22 0.96088 -0.00152
23 Stretch 14 18 1.22929 0.00551
24 Stretch 14 19 1.22197 0.00361
25 Bend 1 2 3 121.91487 -0.00097
26 Bend 1 2 12 122.45240 -0.00210
27 Bend 1 6 5 121.67232 -0.00110
28 Bend 1 6 14 122.53025 -0.00305
29 Bend 1 9 10 124.59971 0.00100
30 Bend 1 9 11 117.71853 -0.00065
31 Bend 2 1 6 116.39077 0.00226
32 Bend 2 1 9 121.77994 -0.00047
33 Bend 2 3 4 120.12156 -0.00013
34 Bend 2 3 7 119.93529 0.00054
35 Bend 2 12 23 118.76185 -0.00185
36 Bend 2 12 24 117.11023 0.00177
37 Bend 3 2 12 115.60105 0.00307
38 Bend 3 4 5 119.53477 0.00022
39 Bend 3 4 13 117.18624 -0.00053
40 Bend 4 3 7 119.92940 -0.00041
41 Bend 4 5 6 120.34809 -0.00028
42 Bend 4 5 8 120.56817 -0.00081
43 Bend 4 13 22 112.17087 0.00174
44 Bend 5 4 13 123.27899 0.00031
45 Bend 5 6 14 115.76393 0.00415
46 Bend 6 1 9 121.82852 -0.00179
47 Bend 6 5 8 119.07248 0.00110
48 Bend 6 14 18 117.02438 0.00223
49 Bend 6 14 19 118.74524 -0.00257
50 Bend 9 10 15 110.87911 0.00031
51 Bend 9 10 16 108.02564 0.00055
52 Bend 9 10 17 109.81574 0.00022
53 Bend 9 11 20 116.54519 -0.00165
54 Bend 9 11 21 115.83127 -0.00191
55 Bend 10 9 11 117.60833 -0.00035
56 Bend 15 10 16 109.74463 -0.00016
57 Bend 15 10 17 109.16393 -0.00059
58 Bend 16 10 17 109.18617 -0.00033
59 Bend 18 14 19 124.20314 0.00035
60 Bend 20 11 21 127.62047 0.00356
61 Bend 23 12 24 124.12352 0.00009
62 Torsion 1 2 3 4 1.28019 -0.00017
63 Torsion 1 2 3 7 179.93029 -0.00004
64 Torsion 1 2 12 23 -6.55154 0.00039
65 Torsion 1 2 12 24 174.17970 0.00009
66 Torsion 1 6 5 4 1.24021 -0.00035
67 Torsion 1 6 5 8 -179.97352 -0.00022
68 Torsion 1 6 14 18 175.65560 0.00042
69 Torsion 1 6 14 19 -6.16246 0.00083
70 Torsion 1 9 10 15 122.75948 0.00019
71 Torsion 1 9 10 16 2.47048 -0.00015
72 Torsion 1 9 10 17 -116.51649 -0.00020
73 Torsion 1 9 11 20 -3.47519 0.00016
74 Torsion 1 9 11 21 177.11212 0.00004
75 Torsion 2 1 6 5 -0.69180 0.00040
76 Torsion 2 1 6 14 177.11308 0.00068
77 Torsion 2 1 9 10 -71.79326 0.00127
78 Torsion 2 1 9 11 111.40565 0.00125
79 Torsion 2 3 4 5 -0.72419 0.00023
80 Torsion 2 3 4 13 179.30059 0.00016
81 Torsion 3 2 1 6 -0.56401 -0.00013
82 Torsion 3 2 1 9 179.12041 -0.00005
83 Torsion 3 2 12 23 171.43603 0.00052
84 Torsion 3 2 12 24 -7.83273 0.00021
85 Torsion 3 4 5 6 -0.51133 0.00003
86 Torsion 3 4 5 8 -179.27930 -0.00013
87 Torsion 3 4 13 22 -179.87851 -0.00004
88 Torsion 4 3 2 12 -176.71923 -0.00027
89 Torsion 4 5 6 14 -176.70484 -0.00047
90 Torsion 5 4 3 7 -179.37436 0.00009
91 Torsion 5 4 13 22 0.14728 -0.00011
92 Torsion 5 6 1 9 179.62395 0.00033
93 Torsion 5 6 14 18 -6.41875 0.00058
94 Torsion 5 6 14 19 171.76319 0.00098
95 Torsion 6 1 2 12 177.29787 0.00008
96 Torsion 6 1 9 10 107.87402 0.00136
97 Torsion 6 1 9 11 -68.92707 0.00134
98 Torsion 6 5 4 13 179.46230 0.00010
99 Torsion 7 3 2 12 1.93086 -0.00014
100 Torsion 7 3 4 13 0.65042 0.00002
101 Torsion 8 5 4 13 0.69434 -0.00006
102 Torsion 8 5 6 14 2.08142 -0.00033
103 Torsion 9 1 2 12 -3.01771 0.00016
104 Torsion 9 1 6 14 -2.57118 0.00060
105 Torsion 10 9 11 20 179.49609 0.00010
106 Torsion 10 9 11 21 0.08340 -0.00002
107 Torsion 11 9 10 15 -60.43621 0.00020
108 Torsion 11 9 10 16 179.27480 -0.00014
109 Torsion 11 9 10 17 60.28782 -0.00019
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.40216E-07
Largest S eigenvalue : 4.44465E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.40D-07 3.80D-07 4.35D-07 1.65D-06 3.26D-06 4.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 2030.6
Time prior to 1st pass: 2030.6
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9226330085 -2.44D+03 8.40D-04 4.51D-02 2055.7
d= 0,ls=0.0,diis 2 -1015.9280990345 -5.47D-03 2.24D-04 3.53D-03 2077.2
d= 0,ls=0.0,diis 3 -1015.9264667387 1.63D-03 1.60D-04 2.10D-02 2098.6
d= 0,ls=0.0,diis 4 -1015.9284217248 -1.95D-03 3.87D-05 4.00D-04 2120.3
d= 0,ls=0.0,diis 5 -1015.9284520850 -3.04D-05 1.68D-05 1.25D-04 2141.8
d= 0,ls=0.0,diis 6 -1015.9284651229 -1.30D-05 4.12D-06 6.00D-06 2163.3
d= 0,ls=0.0,diis 7 -1015.9284656224 -4.99D-07 1.65D-06 1.25D-06 2184.9
Total DFT energy = -1015.928465622360
One electron energy = -4217.460339814583
Coulomb energy = 1904.808831010379
Exchange-Corr. energy = -127.898438090288
Nuclear repulsion energy = 1424.621481272133
Numeric. integr. density = 132.000014982721
Total iterative time = 154.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023532D+01
MO Center= -5.3D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565238 10 C s 225 0.452882 10 C s
Vector 19 Occ=2.000000D+00 E=-1.275396D+00
MO Center= -1.4D+00, 1.8D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.334380 12 N s 530 0.228761 23 O s
559 0.224424 24 O s 345 0.195770 14 N s
Vector 20 Occ=2.000000D+00 E=-1.274945D+00
MO Center= 1.1D+00, -1.2D-03, -4.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.332690 14 N s 433 0.229976 19 O s
404 0.222944 18 O s 287 -0.200130 12 N s
Vector 21 Occ=2.000000D+00 E=-1.263099D+00
MO Center= 7.6D-01, 2.0D+00, 1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400348 11 N s 491 0.249336 21 O s
462 0.236116 20 O s
Vector 22 Occ=2.000000D+00 E=-1.128732D+00
MO Center= -3.3D-01, -3.9D+00, -3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504120 13 O s 320 0.350777 13 O s
312 -0.171244 13 O s
Vector 23 Occ=2.000000D+00 E=-1.100305D+00
MO Center= -1.9D+00, 1.9D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.321246 24 O s 530 -0.318152 23 O s
534 -0.243975 23 O s 563 0.239608 24 O s
289 -0.169032 12 N py
Vector 24 Occ=2.000000D+00 E=-1.099884D+00
MO Center= 1.7D+00, -4.6D-02, -6.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.322088 18 O s 433 -0.318731 19 O s
408 0.239407 18 O s 437 -0.239463 19 O s
347 -0.183234 14 N py
Vector 25 Occ=2.000000D+00 E=-1.080897D+00
MO Center= 8.2D-01, 2.1D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 -0.347989 20 O s 491 0.348466 21 O s
466 -0.256723 20 O s 495 0.252829 21 O s
260 0.201261 11 N py
Vector 26 Occ=2.000000D+00 E=-1.017834D+00
MO Center= 1.0D-01, 1.3D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.404418 9 N s 204 0.239485 9 N s
6 0.174493 1 C s 208 -0.158446 9 N s
Vector 27 Occ=2.000000D+00 E=-9.410784D-01
MO Center= -1.4D-01, -8.4D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.215734 2 C s 151 0.214914 6 C s
122 0.184739 5 C s 64 0.182931 3 C s
Vector 28 Occ=2.000000D+00 E=-8.755596D-01
MO Center= -1.7D-01, -7.6D-01, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.260906 2 C s 151 -0.259687 6 C s
122 -0.162701 5 C s 64 0.159521 3 C s
353 0.155917 14 N s 295 -0.150735 12 N s
Vector 29 Occ=2.000000D+00 E=-8.339553D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.279168 4 C s 6 -0.184346 1 C s
64 0.176473 3 C s 122 0.163699 5 C s
Vector 30 Occ=2.000000D+00 E=-7.761015D-01
MO Center= -5.7D-02, 1.2D+00, -6.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.214886 10 C s 258 -0.197617 11 N s
6 0.156807 1 C s
Vector 31 Occ=2.000000D+00 E=-7.719877D-01
MO Center= -2.5D-01, 9.3D-01, -4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.299924 10 C s 6 -0.204622 1 C s
Vector 32 Occ=2.000000D+00 E=-7.534942D-01
MO Center= 1.2D-02, -1.5D+00, -3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281695 5 C s 64 -0.256672 3 C s
345 -0.164296 14 N s
Vector 33 Occ=2.000000D+00 E=-6.980892D-01
MO Center= -4.1D-01, -9.3D-01, -1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.213394 4 C s
Vector 34 Occ=2.000000D+00 E=-6.495446D-01
MO Center= -3.5D-01, -7.2D-01, -1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.169729 12 N s
Vector 35 Occ=2.000000D+00 E=-6.370225D-01
MO Center= 5.7D-01, -3.4D-01, -3.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.226718 14 N s 437 -0.186507 19 O s
408 -0.178303 18 O s 433 -0.173984 19 O s
404 -0.167037 18 O s
Vector 36 Occ=2.000000D+00 E=-6.154935D-01
MO Center= -7.0D-01, -9.7D-01, -7.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.190462 24 O s 16 0.185963 1 C py
287 -0.168307 12 N s 559 0.168307 24 O s
534 0.156872 23 O s
Vector 37 Occ=2.000000D+00 E=-5.901608D-01
MO Center= 1.5D-01, -3.0D-01, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
534 0.140388 23 O s 153 0.136744 6 C py
208 -0.133913 9 N s 348 0.128650 14 N pz
Vector 38 Occ=2.000000D+00 E=-5.880620D-01
MO Center= 6.9D-01, 1.4D+00, 8.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.322267 9 N s 466 -0.246252 20 O s
462 -0.228355 20 O s 258 0.224440 11 N s
495 -0.214840 21 O s 266 -0.205233 11 N s
491 -0.195847 21 O s 262 0.159420 11 N s
Vector 39 Occ=2.000000D+00 E=-5.789611D-01
MO Center= 1.9D-01, 3.7D-02, -4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.126250 14 N s 7 0.123248 1 C px
266 -0.120973 11 N s 346 0.118339 14 N px
437 -0.116753 19 O s 348 -0.114265 14 N pz
Vector 40 Occ=2.000000D+00 E=-5.772806D-01
MO Center= -2.2D+00, 1.6D-01, 3.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.311185 12 N pz 286 0.204653 12 N pz
294 0.191299 12 N pz 562 0.164121 24 O pz
Vector 41 Occ=2.000000D+00 E=-5.746256D-01
MO Center= 2.0D+00, -1.6D-01, -5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.258792 14 N pz 266 0.179038 11 N s
344 0.169689 14 N pz 352 0.165707 14 N pz
407 0.151920 18 O pz
Vector 42 Occ=2.000000D+00 E=-5.656149D-01
MO Center= 1.0D+00, 1.0D+00, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.217253 11 N px 408 -0.173343 18 O s
Vector 43 Occ=2.000000D+00 E=-5.584373D-01
MO Center= -1.8D+00, -1.0D+00, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.236527 24 O s 559 0.197313 24 O s
288 0.175989 12 N px 16 0.166072 1 C py
560 -0.150360 24 O px
Vector 44 Occ=2.000000D+00 E=-5.545217D-01
MO Center= 4.4D-02, 1.7D+00, 1.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.187099 21 O s 260 -0.155891 11 N py
491 0.156015 21 O s
Vector 45 Occ=2.000000D+00 E=-5.488684D-01
MO Center= 6.1D-01, -1.3D-01, -3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.220102 19 O s 347 -0.186378 14 N py
435 0.179276 19 O py 433 0.173028 19 O s
Vector 46 Occ=2.000000D+00 E=-5.326367D-01
MO Center= 4.0D-01, -2.4D-01, -3.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.147000 19 O s
Vector 47 Occ=2.000000D+00 E=-5.147844D-01
MO Center= -3.6D-02, 6.8D-01, 5.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.182101 20 O s 495 -0.173160 21 O s
260 0.151438 11 N py 493 -0.151767 21 O py
Vector 48 Occ=2.000000D+00 E=-4.862665D-01
MO Center= -5.7D-01, -3.6D-01, -5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.158455 3 C py
Vector 49 Occ=2.000000D+00 E=-4.792431D-01
MO Center= -3.3D-01, -2.5D+00, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.241045 13 O pz 323 0.208435 13 O pz
96 0.204431 4 C pz 315 0.164283 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.675204D-01
MO Center= -5.5D-02, -6.9D-01, -4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.154197 10 C px
Vector 51 Occ=2.000000D+00 E=-4.570439D-01
MO Center= -3.6D-01, 7.6D-01, -6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.171692 10 C px 370 -0.152667 15 H s
Vector 52 Occ=2.000000D+00 E=-4.462556D-01
MO Center= -4.5D-01, 1.8D+00, -1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223269 10 C py 380 -0.219405 16 H s
227 0.159763 10 C py 266 0.152794 11 N s
235 0.150635 10 C py 379 -0.151274 16 H s
Vector 53 Occ=2.000000D+00 E=-4.353103D-01
MO Center= -4.3D-01, -3.1D+00, -3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.248307 13 O px 320 -0.211923 13 O s
321 0.197023 13 O px 98 -0.185596 4 C px
94 -0.174367 4 C px 313 0.174075 13 O px
Vector 54 Occ=2.000000D+00 E=-4.127961D-01
MO Center= -2.6D-01, -1.3D+00, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.229222 13 O pz 323 0.204202 13 O pz
9 -0.174037 1 C pz 266 -0.158450 11 N s
315 0.156607 13 O pz 154 -0.154370 6 C pz
Vector 55 Occ=2.000000D+00 E=-3.593986D-01
MO Center= -4.4D-01, -7.1D-03, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.180992 23 O px 405 -0.169678 18 O px
535 0.169591 23 O px 560 0.162654 24 O px
434 -0.151890 19 O px 409 -0.150376 18 O px
Vector 56 Occ=2.000000D+00 E=-3.558293D-01
MO Center= -9.2D-01, 4.2D-01, 7.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
562 0.208680 24 O pz 566 0.190308 24 O pz
16 -0.184503 1 C py 434 -0.175278 19 O px
533 -0.170781 23 O pz 531 -0.166778 23 O px
438 -0.164776 19 O px 535 -0.156787 23 O px
160 0.155046 6 C px 537 -0.154691 23 O pz
Vector 57 Occ=2.000000D+00 E=-3.539277D-01
MO Center= 2.6D+00, -6.9D-03, -8.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.300888 19 O pz 407 -0.291168 18 O pz
440 0.274191 19 O pz 411 -0.265829 18 O pz
266 0.231788 11 N s 432 0.206621 19 O pz
403 -0.200165 18 O pz
Vector 58 Occ=2.000000D+00 E=-3.529037D-01
MO Center= -1.7D+00, 4.3D-01, 2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.262162 23 O pz 537 0.238698 23 O pz
562 -0.190016 24 O pz 529 0.180816 23 O pz
566 -0.171746 24 O pz
Vector 59 Occ=2.000000D+00 E=-3.452449D-01
MO Center= 7.1D-01, 1.5D+00, 9.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.309657 9 N s 494 0.198500 21 O pz
465 0.187921 20 O pz 498 0.182120 21 O pz
469 0.162976 20 O pz 492 0.161003 21 O px
Vector 60 Occ=2.000000D+00 E=-3.388095D-01
MO Center= -1.3D-01, 1.7D-01, 1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.245218 1 C py 208 -0.213764 9 N s
531 0.170590 23 O px 434 -0.161773 19 O px
535 0.160658 23 O px 438 -0.154245 19 O px
561 0.151616 24 O py
Vector 61 Occ=2.000000D+00 E=-3.347209D-01
MO Center= 1.5D+00, -6.7D-02, -3.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.241241 18 O py 410 0.217298 18 O py
434 -0.177468 19 O px 438 -0.173069 19 O px
402 0.168736 18 O py 405 0.164240 18 O px
409 0.164088 18 O px 16 -0.157320 1 C py
Vector 62 Occ=2.000000D+00 E=-3.330266D-01
MO Center= -1.7D+00, -1.8D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.208193 23 O px 561 0.208972 24 O py
535 0.198883 23 O px 565 0.185221 24 O py
297 -0.158717 12 N py
Vector 63 Occ=2.000000D+00 E=-3.266430D-01
MO Center= 9.5D-01, 1.6D+00, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.258570 20 O px 492 -0.251531 21 O px
467 0.235832 20 O px 496 -0.227191 21 O px
459 0.177903 20 O px 488 -0.172983 21 O px
Vector 64 Occ=2.000000D+00 E=-3.187102D-01
MO Center= 4.1D-01, 4.6D-01, 6.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.217346 20 O py 468 0.193584 20 O py
494 -0.176664 21 O pz 498 -0.163630 21 O pz
460 0.152508 20 O py 469 0.150910 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.998457D-01
MO Center= 2.6D-01, 9.6D-01, 4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.200355 21 O pz 498 0.189079 21 O pz
201 0.180188 9 N px 205 0.167306 9 N px
464 -0.164943 20 O py
Vector 66 Occ=2.000000D+00 E=-2.836259D-01
MO Center= -9.0D-03, 1.6D-01, -1.4D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.223664 9 N px 201 0.221746 9 N px
Vector 67 Occ=0.000000D+00 E=-1.375424D-01
MO Center= -1.6D-01, -7.1D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.226542 9 N s 71 -0.213276 3 C pz
129 0.211465 5 C pz 352 -0.196256 14 N pz
294 0.191933 12 N pz 162 -0.190243 6 C pz
133 0.188295 5 C pz 67 -0.173275 3 C pz
348 -0.172267 14 N pz 125 0.169323 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.302567D-01
MO Center= -1.4D-01, -1.8D-02, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.253981 1 C pz 266 -0.248160 11 N s
294 -0.219466 12 N pz 352 -0.217036 14 N pz
290 -0.193152 12 N pz 9 0.190922 1 C pz
348 -0.190743 14 N pz 17 0.186615 1 C pz
566 0.175506 24 O pz 411 0.173298 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.510382D-02
MO Center= 4.7D-01, 1.3D+00, 7.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.374061 1 C py 263 -0.340993 11 N px
259 -0.293860 11 N px 266 -0.254580 11 N s
353 -0.243943 14 N s 17 -0.224776 1 C pz
496 0.214696 21 O px 467 0.204921 20 O px
255 -0.197103 11 N px 265 0.195232 11 N pz
Vector 70 Occ=0.000000D+00 E=-5.244240D-02
MO Center= 2.7D-02, -5.1D-01, 1.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.788043 11 N s 100 -0.364332 4 C pz
208 -0.350199 9 N s 104 -0.280901 4 C pz
17 -0.255755 1 C pz 133 0.247107 5 C pz
237 -0.246980 10 C s 96 -0.243274 4 C pz
13 -0.240979 1 C pz 499 -0.200060 21 O s
Vector 71 Occ=0.000000D+00 E=-4.051225D-02
MO Center= -1.3D-01, -7.8D-01, -2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.527967 6 C pz 133 -0.446477 5 C pz
46 -0.383763 2 C pz 75 0.302053 3 C pz
42 -0.298795 2 C pz 158 0.298742 6 C pz
188 -0.260790 8 H s 294 0.248488 12 N pz
352 -0.246269 14 N pz 129 -0.238845 5 C pz
Vector 72 Occ=0.000000D+00 E=-3.932459D-02
MO Center= 8.9D-01, -4.4D+00, -7.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.218969 8 H s 518 1.059890 22 H s
131 -0.777142 5 C px 517 0.647399 22 H s
160 0.520486 6 C px 178 0.508094 7 H s
237 -0.465647 10 C s 103 0.454052 4 C py
97 -0.439148 4 C s 295 -0.434041 12 N s
Vector 73 Occ=0.000000D+00 E=-1.511534D-02
MO Center= -1.0D+00, 3.4D-01, -1.9D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.187553 10 C s 382 -2.293970 16 H s
353 1.455556 14 N s 178 -1.231228 7 H s
74 -1.079804 3 C py 233 0.994867 10 C s
73 -0.910265 3 C px 103 0.711594 4 C py
44 0.647117 2 C px 101 -0.642812 4 C s
Vector 74 Occ=0.000000D+00 E= 4.440399D-03
MO Center= -3.7D-01, -1.1D+00, -8.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.354323 7 H s 73 3.020051 3 C px
237 2.887739 10 C s 188 -2.819885 8 H s
131 2.262199 5 C px 44 -1.677712 2 C px
74 1.461386 3 C py 295 -1.395382 12 N s
15 1.384983 1 C px 16 1.339355 1 C py
Vector 75 Occ=0.000000D+00 E= 7.850673D-03
MO Center= -1.8D+00, -9.6D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.409851 7 H s 73 2.420487 3 C px
237 -2.115915 10 C s 353 1.788476 14 N s
160 -1.647041 6 C px 131 1.563628 5 C px
15 1.496145 1 C px 44 -1.212658 2 C px
72 -1.174956 3 C s 188 -1.018592 8 H s
Vector 76 Occ=0.000000D+00 E= 1.276955D-02
MO Center= 7.2D-01, -1.1D+00, -1.0D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.837523 10 C s 188 4.160229 8 H s
131 -2.962651 5 C px 160 2.418067 6 C px
518 -1.695875 22 H s 103 -1.454124 4 C py
15 -1.385109 1 C px 353 -1.330472 14 N s
16 -1.294269 1 C py 132 1.290150 5 C py
Vector 77 Occ=0.000000D+00 E= 2.622251D-02
MO Center= -4.2D-01, 8.6D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.427183 16 H s 295 3.363236 12 N s
208 -2.170481 9 N s 372 -2.067231 15 H s
15 1.890880 1 C px 237 1.694830 10 C s
392 -1.592893 17 H s 45 -1.549193 2 C py
17 1.517752 1 C pz 160 -1.506842 6 C px
Vector 78 Occ=0.000000D+00 E= 3.219844D-02
MO Center= -4.7D-01, 6.3D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.482529 2 C px 295 3.088348 12 N s
392 2.793719 17 H s 353 -2.226633 14 N s
16 2.085513 1 C py 178 1.928238 7 H s
160 1.892316 6 C px 45 -1.787547 2 C py
372 -1.649984 15 H s 103 -1.284641 4 C py
Vector 79 Occ=0.000000D+00 E= 3.986190D-02
MO Center= -3.8D-01, -3.8D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.494101 15 H s 16 -1.598026 1 C py
237 1.431028 10 C s 392 -1.412479 17 H s
133 -1.230705 5 C pz 382 -1.124112 16 H s
238 1.084160 10 C px 295 -1.075259 12 N s
162 1.033013 6 C pz 266 1.017380 11 N s
Vector 80 Occ=0.000000D+00 E= 4.996131D-02
MO Center= -3.3D-01, 1.3D-01, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.134387 4 C py 237 3.806378 10 C s
44 -2.838204 2 C px 16 -2.406471 1 C py
132 -2.371352 5 C py 353 2.271990 14 N s
101 -2.201413 4 C s 45 2.180050 2 C py
518 2.123145 22 H s 372 -2.038943 15 H s
Vector 81 Occ=0.000000D+00 E= 5.699917D-02
MO Center= 1.3D-01, -1.7D+00, -6.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.932442 6 C px 295 2.930210 12 N s
44 2.695495 2 C px 132 2.588929 5 C py
372 2.538493 15 H s 15 -2.405048 1 C px
159 -2.402183 6 C s 392 -2.340941 17 H s
178 2.208738 7 H s 188 2.200787 8 H s
Vector 82 Occ=0.000000D+00 E= 5.739543D-02
MO Center= 2.9D-01, -6.2D-01, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.378941 1 C py 237 -4.827962 10 C s
188 4.223149 8 H s 160 -3.443323 6 C px
178 2.344545 7 H s 353 2.353807 14 N s
74 2.118392 3 C py 43 -2.097652 2 C s
162 1.982944 6 C pz 392 1.961266 17 H s
Vector 83 Occ=0.000000D+00 E= 6.745250D-02
MO Center= 7.2D-02, -1.5D+00, -2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.211793 1 C py 132 3.277904 5 C py
237 -2.652774 10 C s 295 -2.416029 12 N s
518 2.274139 22 H s 266 -2.169289 11 N s
46 2.140403 2 C pz 372 -2.133694 15 H s
15 -1.924765 1 C px 103 1.904782 4 C py
Vector 84 Occ=0.000000D+00 E= 6.823649D-02
MO Center= -3.3D-01, -1.1D+00, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.161637 1 C py 208 -2.276044 9 N s
237 -2.207502 10 C s 266 -1.958965 11 N s
44 -1.844562 2 C px 103 1.817148 4 C py
295 -1.761499 12 N s 240 -1.686628 10 C pz
45 1.622349 2 C py 160 -1.569301 6 C px
Vector 85 Occ=0.000000D+00 E= 7.717805D-02
MO Center= 9.3D-02, -6.5D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.692314 8 H s 132 2.961284 5 C py
44 -2.758076 2 C px 266 -2.674654 11 N s
295 -2.592693 12 N s 161 -2.522143 6 C py
353 2.445151 14 N s 382 -2.373808 16 H s
392 2.137543 17 H s 178 -2.078277 7 H s
Vector 86 Occ=0.000000D+00 E= 8.246598D-02
MO Center= -6.5D-01, -3.6D-01, -4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.272701 1 C py 353 3.881354 14 N s
160 -3.028981 6 C px 295 -2.868142 12 N s
15 -2.723050 1 C px 208 -2.646503 9 N s
210 2.528585 9 N py 73 -2.410984 3 C px
161 -2.351549 6 C py 178 -2.248224 7 H s
Vector 87 Occ=0.000000D+00 E= 8.865158D-02
MO Center= 2.2D-01, -1.3D+00, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.945639 14 N s 103 -3.913553 4 C py
208 3.813036 9 N s 441 -2.860477 19 O s
295 -2.615983 12 N s 266 -2.122086 11 N s
16 2.026733 1 C py 237 -2.026583 10 C s
567 1.970111 24 O s 74 1.931676 3 C py
Vector 88 Occ=0.000000D+00 E= 9.328232D-02
MO Center= -6.3D-02, -1.5D+00, -5.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.931511 10 C s 16 -7.514879 1 C py
266 6.118496 11 N s 103 -4.723257 4 C py
353 4.723191 14 N s 101 -3.255091 4 C s
14 -3.131217 1 C s 161 -2.841696 6 C py
210 -2.696390 9 N py 239 -2.382173 10 C py
Vector 89 Occ=0.000000D+00 E= 9.628961D-02
MO Center= -7.0D-01, 4.4D-01, -1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.509018 10 C s 382 -5.589122 16 H s
188 -4.547581 8 H s 295 -3.904933 12 N s
16 -3.747458 1 C py 74 -3.511804 3 C py
45 3.378517 2 C py 43 3.188588 2 C s
266 -3.165868 11 N s 103 3.051583 4 C py
Vector 90 Occ=0.000000D+00 E= 9.677027D-02
MO Center= -6.7D-01, -8.9D-01, -3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.090988 1 C py 73 5.470552 3 C px
15 5.382431 1 C px 237 -5.398412 10 C s
178 5.070100 7 H s 188 -4.999027 8 H s
131 4.755506 5 C px 266 -4.147518 11 N s
103 3.089042 4 C py 74 3.037672 3 C py
Vector 91 Occ=0.000000D+00 E= 1.041707D-01
MO Center= -4.7D-01, -7.3D-01, -5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.188480 14 N s 266 5.272645 11 N s
160 -4.571610 6 C px 295 -4.530523 12 N s
73 4.118098 3 C px 44 -4.020070 2 C px
208 -3.788643 9 N s 178 3.745492 7 H s
412 -3.693573 18 O s 74 3.085389 3 C py
Vector 92 Occ=0.000000D+00 E= 1.066867D-01
MO Center= 4.2D-01, -9.6D-01, -7.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.594788 5 C px 188 -5.613268 8 H s
73 4.564762 3 C px 266 4.326245 11 N s
412 3.812673 18 O s 355 3.674538 14 N py
15 3.273054 1 C px 16 -3.188149 1 C py
102 -2.726414 4 C px 178 2.680507 7 H s
Vector 93 Occ=0.000000D+00 E= 1.105365D-01
MO Center= -1.3D+00, -4.8D-01, -8.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.922398 10 C s 178 6.323844 7 H s
16 6.158365 1 C py 73 5.413091 3 C px
74 4.594957 3 C py 208 -4.270879 9 N s
295 4.003990 12 N s 266 -3.650848 11 N s
211 3.504263 9 N pz 103 -3.102925 4 C py
Vector 94 Occ=0.000000D+00 E= 1.186547D-01
MO Center= -4.3D-02, 2.9D-01, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 4.745000 21 O s 208 -4.625163 9 N s
268 -4.505119 11 N py 162 3.159949 6 C pz
188 3.094230 8 H s 382 3.100229 16 H s
131 -2.843209 5 C px 45 -2.515392 2 C py
237 -2.060523 10 C s 43 -2.031405 2 C s
Vector 95 Occ=0.000000D+00 E= 1.196043D-01
MO Center= -1.8D-01, 3.4D-01, -7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.269010 10 C s 131 -4.581824 5 C px
188 4.141589 8 H s 295 -2.988260 12 N s
17 2.853799 1 C pz 103 2.411994 4 C py
14 -2.209113 1 C s 97 -2.110846 4 C s
178 2.075211 7 H s 16 2.060282 1 C py
Vector 96 Occ=0.000000D+00 E= 1.249341D-01
MO Center= 3.1D-01, 3.0D-02, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.329501 11 N s 208 -7.989243 9 N s
268 -5.346595 11 N py 353 -5.040104 14 N s
211 -4.029124 9 N pz 470 -3.797400 20 O s
16 -3.571088 1 C py 441 3.177587 19 O s
499 3.058515 21 O s 237 2.690188 10 C s
Vector 97 Occ=0.000000D+00 E= 1.299730D-01
MO Center= -2.4D-01, 1.7D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.436485 11 N s 237 10.369412 10 C s
16 -9.030168 1 C py 208 -7.611997 9 N s
382 7.054665 16 H s 210 -5.366598 9 N py
240 4.246895 10 C pz 101 -4.210445 4 C s
162 -4.204771 6 C pz 392 -4.209447 17 H s
Vector 98 Occ=0.000000D+00 E= 1.346116D-01
MO Center= -4.8D-01, 2.2D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.895553 6 C px 15 -4.925921 1 C px
16 -4.177388 1 C py 392 4.165870 17 H s
178 4.074812 7 H s 46 3.141159 2 C pz
101 -3.055539 4 C s 44 2.998325 2 C px
295 -2.861601 12 N s 75 -2.559582 3 C pz
Vector 99 Occ=0.000000D+00 E= 1.402028D-01
MO Center= -6.7D-01, 9.4D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.464736 1 C py 237 -8.163333 10 C s
295 7.702509 12 N s 101 7.103535 4 C s
160 -6.690977 6 C px 238 -5.435641 10 C px
266 -5.268276 11 N s 372 -4.906094 15 H s
208 -4.786537 9 N s 44 4.660639 2 C px
Vector 100 Occ=0.000000D+00 E= 1.420041D-01
MO Center= -7.3D-01, -9.4D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.821080 1 C py 208 -12.162327 9 N s
295 11.848322 12 N s 44 10.048517 2 C px
101 9.358333 4 C s 353 9.257449 14 N s
45 -7.001910 2 C py 74 6.492816 3 C py
132 6.075459 5 C py 160 -5.908309 6 C px
Vector 101 Occ=0.000000D+00 E= 1.463148D-01
MO Center= -2.6D-01, -7.4D-02, 6.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.831383 1 C py 237 -7.687091 10 C s
266 -5.947184 11 N s 101 5.798400 4 C s
162 5.369947 6 C pz 74 5.250799 3 C py
17 -5.020114 1 C pz 538 -4.484893 23 O s
567 4.418729 24 O s 178 4.137101 7 H s
Vector 102 Occ=0.000000D+00 E= 1.514971D-01
MO Center= 1.4D-01, -3.2D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.786047 6 C px 15 -10.239040 1 C px
44 7.455396 2 C px 131 -7.439930 5 C px
353 -5.966295 14 N s 73 -5.303769 3 C px
102 4.750441 4 C px 132 4.653749 5 C py
188 4.399651 8 H s 162 -4.040533 6 C pz
Vector 103 Occ=0.000000D+00 E= 1.523108D-01
MO Center= -1.7D-01, 4.2D-02, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.987200 2 C pz 17 -5.663865 1 C pz
412 4.582648 18 O s 188 4.375728 8 H s
103 -3.962283 4 C py 355 3.775880 14 N py
75 -3.697964 3 C pz 268 -3.679725 11 N py
353 -3.677800 14 N s 131 -3.601266 5 C px
Vector 104 Occ=0.000000D+00 E= 1.577739D-01
MO Center= 4.1D-01, 6.0D-02, -5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.054723 14 N s 160 -7.177153 6 C px
103 7.086138 4 C py 266 5.897173 11 N s
237 -4.941530 10 C s 74 -4.700574 3 C py
441 -3.818938 19 O s 295 3.701976 12 N s
470 3.644521 20 O s 45 3.399334 2 C py
Vector 105 Occ=0.000000D+00 E= 1.618515D-01
MO Center= -1.3D-01, 3.2D-01, -7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.627081 12 N s 44 9.412633 2 C px
16 7.161215 1 C py 567 -5.149122 24 O s
73 -4.833252 3 C px 392 4.299583 17 H s
45 -4.034521 2 C py 132 3.898303 5 C py
266 -3.695539 11 N s 412 3.202171 18 O s
Vector 106 Occ=0.000000D+00 E= 1.662254D-01
MO Center= -4.0D-01, -3.5D-01, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.524622 14 N s 295 9.551583 12 N s
17 6.131586 1 C pz 46 -6.073310 2 C pz
567 -6.019018 24 O s 266 5.677174 11 N s
412 -5.606610 18 O s 160 -5.520655 6 C px
470 -5.154854 20 O s 268 -4.829396 11 N py
Vector 107 Occ=0.000000D+00 E= 1.673447D-01
MO Center= -1.9D-01, 5.1D-01, -1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.329678 1 C py 237 -10.163685 10 C s
208 -8.891078 9 N s 441 -7.309853 19 O s
355 6.634327 14 N py 353 5.806904 14 N s
17 5.435060 1 C pz 160 -5.136189 6 C px
46 -5.090569 2 C pz 538 5.022733 23 O s
Vector 108 Occ=0.000000D+00 E= 1.731413D-01
MO Center= -6.8D-02, -2.4D-02, -1.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.190317 14 N s 208 8.101417 9 N s
45 -7.989008 2 C py 103 -7.470907 4 C py
161 -7.320453 6 C py 74 7.053012 3 C py
266 -6.769302 11 N s 132 5.907186 5 C py
159 -5.350882 6 C s 44 5.226092 2 C px
Vector 109 Occ=0.000000D+00 E= 1.790376D-01
MO Center= 2.2D-01, -1.2D+00, -4.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 10.694198 4 C py 74 -10.483044 3 C py
16 -9.827748 1 C py 132 -8.152324 5 C py
208 6.992302 9 N s 188 -6.657619 8 H s
45 6.008881 2 C py 295 -5.550751 12 N s
237 5.460928 10 C s 470 -4.695766 20 O s
Vector 110 Occ=0.000000D+00 E= 1.850308D-01
MO Center= -2.2D-01, -4.9D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.385390 12 N s 160 14.247283 6 C px
44 13.975636 2 C px 15 -12.555545 1 C px
16 -12.140303 1 C py 353 -7.119464 14 N s
355 6.916927 14 N py 101 -6.420706 4 C s
208 6.047135 9 N s 237 6.030189 10 C s
Vector 111 Occ=0.000000D+00 E= 1.916470D-01
MO Center= -2.1D-02, 1.3D-01, 4.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.311122 12 N s 46 -10.023306 2 C pz
17 9.751836 1 C pz 208 -8.765429 9 N s
45 -8.329367 2 C py 353 -8.307543 14 N s
266 7.983269 11 N s 538 -7.878750 23 O s
44 7.759680 2 C px 162 -7.121005 6 C pz
Vector 112 Occ=0.000000D+00 E= 1.932715D-01
MO Center= -3.0D-01, 7.7D-02, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.081960 12 N s 237 -10.391472 10 C s
353 -9.956610 14 N s 44 7.860964 2 C px
161 7.051154 6 C py 441 6.743491 19 O s
567 -6.410446 24 O s 16 5.888812 1 C py
160 5.327254 6 C px 266 -5.279295 11 N s
Vector 113 Occ=0.000000D+00 E= 1.991078D-01
MO Center= 5.9D-01, 4.6D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.333663 11 N s 208 -13.905035 9 N s
16 -11.553841 1 C py 237 8.177622 10 C s
355 -6.302614 14 N py 441 6.137174 19 O s
161 5.950564 6 C py 101 -5.617469 4 C s
268 -5.632892 11 N py 132 -5.513239 5 C py
Vector 114 Occ=0.000000D+00 E= 2.054182D-01
MO Center= -1.0D+00, -2.1D-01, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 5.311801 23 O s 160 4.568483 6 C px
15 -4.524394 1 C px 297 -4.523222 12 N py
567 -4.488018 24 O s 17 -3.460346 1 C pz
296 -3.149889 12 N px 382 -2.781135 16 H s
209 2.641553 9 N px 392 2.604204 17 H s
Vector 115 Occ=0.000000D+00 E= 2.073887D-01
MO Center= -1.5D-02, -8.1D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.221649 14 N s 160 -10.291313 6 C px
538 -5.461018 23 O s 15 5.294861 1 C px
16 5.265855 1 C py 237 -5.288131 10 C s
412 -5.144964 18 O s 162 5.074289 6 C pz
297 5.016931 12 N py 295 4.764973 12 N s
Vector 116 Occ=0.000000D+00 E= 2.170528D-01
MO Center= 8.6D-01, -1.7D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.836980 14 N s 16 -13.187950 1 C py
295 8.493097 12 N s 160 -8.314899 6 C px
208 6.795700 9 N s 101 -6.305673 4 C s
17 -6.160728 1 C pz 237 5.585986 10 C s
14 -5.416086 1 C s 162 5.066571 6 C pz
Vector 117 Occ=0.000000D+00 E= 2.198702D-01
MO Center= 1.9D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.654046 1 C py 353 -14.236108 14 N s
237 -13.445801 10 C s 266 -9.249886 11 N s
101 8.776275 4 C s 160 7.194663 6 C px
72 6.507551 3 C s 14 5.841387 1 C s
17 -5.537280 1 C pz 161 5.535685 6 C py
Vector 118 Occ=0.000000D+00 E= 2.246762D-01
MO Center= 2.4D-01, -1.4D-02, 4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.852254 2 C px 295 10.253387 12 N s
16 9.539373 1 C py 266 -8.671071 11 N s
160 8.345879 6 C px 353 -7.949559 14 N s
46 -7.054737 2 C pz 237 -4.982039 10 C s
101 4.771529 4 C s 15 -4.195496 1 C px
Vector 119 Occ=0.000000D+00 E= 2.291921D-01
MO Center= -7.1D-02, 1.5D-01, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.518956 11 N s 15 8.331520 1 C px
44 -7.681056 2 C px 161 6.343871 6 C py
295 -6.254408 12 N s 208 -6.083697 9 N s
353 -5.788003 14 N s 73 5.444091 3 C px
17 5.332125 1 C pz 269 -4.893395 11 N pz
Vector 120 Occ=0.000000D+00 E= 2.364875D-01
MO Center= -2.4D-01, 3.3D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.681073 12 N s 16 9.117625 1 C py
353 8.926947 14 N s 45 -8.769057 2 C py
44 7.733778 2 C px 161 -6.509871 6 C py
17 -5.164202 1 C pz 441 -5.099058 19 O s
538 -4.822181 23 O s 131 4.786537 5 C px
Vector 121 Occ=0.000000D+00 E= 2.386396D-01
MO Center= -1.4D-01, -8.3D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.961591 1 C px 17 7.200792 1 C pz
44 -5.740870 2 C px 178 -5.299827 7 H s
73 -5.248122 3 C px 160 -5.246149 6 C px
162 -4.949204 6 C pz 46 -4.877143 2 C pz
159 4.293757 6 C s 353 -4.257212 14 N s
Vector 122 Occ=0.000000D+00 E= 2.418274D-01
MO Center= -1.1D+00, 2.0D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.282879 2 C px 15 -9.066599 1 C px
160 6.837055 6 C px 16 -6.675573 1 C py
208 6.359649 9 N s 210 -5.801553 9 N py
45 -5.767470 2 C py 103 -5.738673 4 C py
73 -4.962972 3 C px 295 4.453991 12 N s
Vector 123 Occ=0.000000D+00 E= 2.447083D-01
MO Center= -6.9D-01, -1.3D+00, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 8.016350 3 C py 45 -7.776110 2 C py
103 -7.672333 4 C py 131 4.848268 5 C px
297 4.490274 12 N py 237 3.926715 10 C s
188 -3.665554 8 H s 44 3.082500 2 C px
538 -2.749837 23 O s 187 -2.677559 8 H s
Vector 124 Occ=0.000000D+00 E= 2.526840D-01
MO Center= -1.3D-01, -7.8D-01, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.960567 1 C py 295 9.640395 12 N s
45 -9.140759 2 C py 17 -8.718736 1 C pz
131 8.191987 5 C px 44 8.081659 2 C px
74 7.837929 3 C py 101 7.495926 4 C s
160 -7.336737 6 C px 103 -7.277466 4 C py
Vector 125 Occ=0.000000D+00 E= 2.615598D-01
MO Center= 3.5D-01, -2.0D-01, 8.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.018381 14 N s 17 9.056790 1 C pz
16 8.361425 1 C py 46 -7.331630 2 C pz
266 -7.108142 11 N s 161 -6.437927 6 C py
132 5.340063 5 C py 159 -5.113913 6 C s
160 -4.967117 6 C px 188 4.304576 8 H s
Vector 126 Occ=0.000000D+00 E= 2.628568D-01
MO Center= -2.6D-01, 1.1D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 17.490824 10 C s 103 -8.954770 4 C py
210 -8.208291 9 N py 45 -6.409516 2 C py
74 6.226139 3 C py 132 5.730931 5 C py
233 4.555098 10 C s 268 4.560194 11 N py
14 -4.499350 1 C s 355 4.208758 14 N py
Vector 127 Occ=0.000000D+00 E= 2.646656D-01
MO Center= -3.9D-01, -4.0D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 17.801064 10 C s 16 -17.313495 1 C py
132 -7.899091 5 C py 101 -7.651094 4 C s
74 -7.429520 3 C py 17 -6.176271 1 C pz
161 5.907170 6 C py 353 -5.359998 14 N s
355 -5.265578 14 N py 233 4.787685 10 C s
Vector 128 Occ=0.000000D+00 E= 2.706939D-01
MO Center= 8.9D-02, -2.3D-01, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.605237 1 C pz 162 -12.461716 6 C pz
266 11.858685 11 N s 46 -11.603034 2 C pz
211 -8.835118 9 N pz 208 -7.278934 9 N s
16 -5.744313 1 C py 295 5.738757 12 N s
297 -5.209972 12 N py 74 -5.071634 3 C py
Vector 129 Occ=0.000000D+00 E= 2.736432D-01
MO Center= -1.2D-01, 6.5D-02, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 14.643263 1 C px 266 -10.637330 11 N s
17 8.168930 1 C pz 353 -8.161191 14 N s
16 7.845574 1 C py 295 6.087484 12 N s
160 -6.043157 6 C px 46 -5.834610 2 C pz
45 -5.608322 2 C py 131 5.122548 5 C px
Vector 130 Occ=0.000000D+00 E= 2.778731D-01
MO Center= 3.1D-01, -5.8D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.452098 9 N s 16 -11.480851 1 C py
132 -7.030438 5 C py 17 -6.041841 1 C pz
46 5.759292 2 C pz 161 5.094767 6 C py
74 -4.797253 3 C py 101 -4.737889 4 C s
297 -4.478311 12 N py 355 -4.369320 14 N py
Vector 131 Occ=0.000000D+00 E= 2.843507D-01
MO Center= 5.0D-01, -5.9D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.949927 9 N s 161 -11.801079 6 C py
353 11.668848 14 N s 355 9.820747 14 N py
441 -8.310774 19 O s 132 7.207495 5 C py
210 6.623491 9 N py 266 -6.445698 11 N s
103 -6.078847 4 C py 268 -5.639479 11 N py
Vector 132 Occ=0.000000D+00 E= 2.849477D-01
MO Center= 2.0D-01, -1.9D-01, 1.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.458620 1 C py 208 -23.522336 9 N s
160 -9.865853 6 C px 101 9.286663 4 C s
353 9.001822 14 N s 297 -8.060093 12 N py
131 6.756985 5 C px 43 -6.615128 2 C s
161 -6.557041 6 C py 132 6.099952 5 C py
Vector 133 Occ=0.000000D+00 E= 2.920554D-01
MO Center= -4.0D-01, 2.5D-01, -9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.118315 1 C px 237 -9.961571 10 C s
16 8.786421 1 C py 160 -6.847724 6 C px
295 6.722665 12 N s 131 6.272896 5 C px
353 -4.318299 14 N s 73 4.060096 3 C px
238 -3.827444 10 C px 43 -3.609899 2 C s
Vector 134 Occ=0.000000D+00 E= 2.954314D-01
MO Center= -3.4D-02, -8.9D-01, 8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.837813 11 N s 208 -14.334496 9 N s
15 -7.221212 1 C px 44 6.206432 2 C px
210 5.677943 9 N py 211 -5.103909 9 N pz
188 -5.017321 8 H s 355 4.712454 14 N py
43 4.413960 2 C s 178 -4.161630 7 H s
Vector 135 Occ=0.000000D+00 E= 2.994062D-01
MO Center= -3.6D-01, -1.7D+00, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.439166 1 C py 73 -13.889794 3 C px
132 10.247106 5 C py 131 -10.194553 5 C px
188 7.881891 8 H s 102 7.839381 4 C px
101 7.567655 4 C s 161 -6.601037 6 C py
208 -6.587321 9 N s 44 6.136544 2 C px
Vector 136 Occ=0.000000D+00 E= 3.022862D-01
MO Center= -7.3D-02, -5.0D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 17.178057 1 C px 44 -11.867877 2 C px
161 9.657248 6 C py 297 8.917274 12 N py
160 -7.682930 6 C px 132 -7.170728 5 C py
353 -6.962559 14 N s 355 -6.477091 14 N py
567 6.370681 24 O s 159 6.267815 6 C s
Vector 137 Occ=0.000000D+00 E= 3.044901D-01
MO Center= -2.4D-01, -8.8D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.359461 1 C py 295 12.433701 12 N s
208 -11.026733 9 N s 74 10.237098 3 C py
45 -9.134342 2 C py 101 8.101716 4 C s
43 -8.043411 2 C s 15 7.360890 1 C px
324 -6.974272 13 O s 160 -5.897207 6 C px
Vector 138 Occ=0.000000D+00 E= 3.119058D-01
MO Center= 1.8D-01, 6.4D-01, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.673560 9 N s 16 -13.497723 1 C py
266 -9.679629 11 N s 269 8.371162 11 N pz
237 6.846132 10 C s 355 6.310101 14 N py
160 6.037924 6 C px 101 -5.238653 4 C s
412 5.126892 18 O s 14 -4.981072 1 C s
Vector 139 Occ=0.000000D+00 E= 3.203966D-01
MO Center= -3.7D-01, -1.2D-02, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.927670 11 N s 208 -13.693331 9 N s
160 -8.980465 6 C px 295 8.816217 12 N s
15 8.721242 1 C px 74 8.445297 3 C py
16 8.099977 1 C py 296 7.891738 12 N px
297 7.551425 12 N py 353 7.432429 14 N s
Vector 140 Occ=0.000000D+00 E= 3.273334D-01
MO Center= -2.5D-01, 9.8D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 11.909414 9 N py 266 -10.238681 11 N s
237 -9.243559 10 C s 295 8.285658 12 N s
15 6.257925 1 C px 160 -5.229242 6 C px
17 -5.118274 1 C pz 269 4.589400 11 N pz
16 4.392668 1 C py 353 -4.349264 14 N s
Vector 141 Occ=0.000000D+00 E= 3.304998D-01
MO Center= -1.5D-01, 7.8D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 9.099872 12 N s 353 7.878968 14 N s
44 7.021052 2 C px 237 -6.911299 10 C s
162 5.386211 6 C pz 297 5.004085 12 N py
10 4.690125 1 C s 538 -4.519804 23 O s
46 -4.345133 2 C pz 210 4.299945 9 N py
Vector 142 Occ=0.000000D+00 E= 3.329568D-01
MO Center= 4.6D-01, 4.6D-01, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.693817 1 C px 44 -9.554891 2 C px
237 -6.461484 10 C s 266 6.075826 11 N s
296 5.076253 12 N px 159 4.821093 6 C s
160 -4.735787 6 C px 354 4.677392 14 N px
16 -4.391151 1 C py 353 -3.777786 14 N s
Vector 143 Occ=0.000000D+00 E= 3.345078D-01
MO Center= 2.8D-01, 1.1D+00, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 54.708773 11 N s 16 -32.277454 1 C py
101 -16.639510 4 C s 211 -15.531318 9 N pz
208 -14.738778 9 N s 14 -10.928888 1 C s
268 -10.387740 11 N py 209 -8.873777 9 N px
269 -7.824881 11 N pz 103 -6.835302 4 C py
Vector 144 Occ=0.000000D+00 E= 3.373245D-01
MO Center= -1.7D-01, 4.1D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.280629 11 N s 16 -31.331340 1 C py
101 -16.025949 4 C s 237 11.740827 10 C s
14 -11.656046 1 C s 211 -11.114983 9 N pz
44 -10.575277 2 C px 210 -8.484990 9 N py
297 8.474293 12 N py 296 7.786599 12 N px
Vector 145 Occ=0.000000D+00 E= 3.435233D-01
MO Center= -8.9D-02, -4.1D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.937148 6 C px 15 -7.939495 1 C px
354 -7.743249 14 N px 17 7.350979 1 C pz
131 -6.635789 5 C px 266 6.560534 11 N s
46 -6.096860 2 C pz 102 5.125009 4 C px
162 -4.691460 6 C pz 297 -4.111785 12 N py
Vector 146 Occ=0.000000D+00 E= 3.460252D-01
MO Center= -3.0D-01, -4.5D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.305104 11 N s 16 -13.004683 1 C py
210 -8.749322 9 N py 14 -7.779681 1 C s
324 -7.528306 13 O s 101 -7.091668 4 C s
44 -6.486469 2 C px 131 -6.205987 5 C px
353 5.486214 14 N s 211 -4.986323 9 N pz
Vector 147 Occ=0.000000D+00 E= 3.530989D-01
MO Center= -2.1D-02, 3.7D-01, 3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.857723 9 N py 268 -7.389389 11 N py
266 -5.797204 11 N s 499 5.697283 21 O s
208 -5.595539 9 N s 103 -5.301190 4 C py
324 -5.254878 13 O s 14 5.165548 1 C s
161 4.913160 6 C py 353 -4.903189 14 N s
Vector 148 Occ=0.000000D+00 E= 3.589495D-01
MO Center= -2.5D-01, 3.5D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.241623 9 N s 16 -18.517919 1 C py
237 12.044924 10 C s 160 9.180053 6 C px
210 8.981708 9 N py 266 -8.846315 11 N s
268 -8.636190 11 N py 101 -8.385354 4 C s
45 -7.018989 2 C py 269 6.384052 11 N pz
Vector 149 Occ=0.000000D+00 E= 3.627775D-01
MO Center= -3.5D-01, -2.2D-01, -1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.802197 11 N s 237 10.937876 10 C s
45 -10.479636 2 C py 208 -6.945000 9 N s
155 6.907289 6 C s 74 6.821554 3 C py
103 -5.751631 4 C py 354 5.485011 14 N px
209 -5.192289 9 N px 211 -4.869258 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.711182D-01
MO Center= 1.1D-01, -2.3D-01, 3.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.618563 1 C py 208 -21.652381 9 N s
266 14.079568 11 N s 237 -13.190559 10 C s
353 8.153436 14 N s 101 7.856600 4 C s
412 -7.823899 18 O s 103 6.920335 4 C py
355 -6.689107 14 N py 209 -5.586510 9 N px
Vector 151 Occ=0.000000D+00 E= 3.748726D-01
MO Center= -4.2D-01, -1.2D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.547033 11 N s 208 -14.798291 9 N s
160 -11.477224 6 C px 211 -7.454394 9 N pz
15 6.945670 1 C px 354 5.812908 14 N px
237 5.743175 10 C s 44 -5.539778 2 C px
295 -5.364180 12 N s 103 -4.772502 4 C py
Vector 152 Occ=0.000000D+00 E= 3.787702D-01
MO Center= -1.7D-01, 2.8D-01, 5.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.740720 4 C py 74 -12.608271 3 C py
208 -10.205919 9 N s 132 -8.594706 5 C py
45 8.535602 2 C py 44 -8.187848 2 C px
161 7.005777 6 C py 268 -6.732603 11 N py
297 -6.639440 12 N py 499 6.560079 21 O s
Vector 153 Occ=0.000000D+00 E= 3.834516D-01
MO Center= 7.2D-01, 1.1D+00, -4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.487631 11 N s 208 -18.149960 9 N s
268 -11.720645 11 N py 295 8.972308 12 N s
211 -8.567972 9 N pz 412 -8.140861 18 O s
470 -7.831033 20 O s 353 7.222335 14 N s
355 -7.147866 14 N py 44 5.336744 2 C px
Vector 154 Occ=0.000000D+00 E= 3.871993D-01
MO Center= 1.6D-02, 6.4D-02, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.142587 9 N s 16 -14.776783 1 C py
266 -11.791819 11 N s 353 10.496254 14 N s
295 -9.436103 12 N s 17 -9.192885 1 C pz
441 -8.905766 19 O s 211 7.925385 9 N pz
46 7.473042 2 C pz 209 7.291671 9 N px
Vector 155 Occ=0.000000D+00 E= 3.874909D-01
MO Center= 2.5D-01, 7.6D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.674668 1 C py 237 -17.799262 10 C s
266 -17.373417 11 N s 101 14.147521 4 C s
353 -11.971517 14 N s 74 9.284549 3 C py
208 -8.685871 9 N s 72 8.099289 3 C s
14 7.919807 1 C s 44 7.390588 2 C px
Vector 156 Occ=0.000000D+00 E= 4.044843D-01
MO Center= -6.2D-01, 9.1D-01, 5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 26.916130 12 N s 567 -10.522899 24 O s
353 -8.931226 14 N s 538 -7.998523 23 O s
208 7.862923 9 N s 44 7.406143 2 C px
17 -7.056066 1 C pz 267 6.881369 11 N px
45 -6.660243 2 C py 160 5.491544 6 C px
Vector 157 Occ=0.000000D+00 E= 4.078510D-01
MO Center= 2.0D-01, 5.1D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 43.348392 11 N s 470 -18.269040 20 O s
208 -16.449371 9 N s 103 -11.250931 4 C py
237 9.275068 10 C s 268 -9.136134 11 N py
16 -7.760126 1 C py 101 -7.105187 4 C s
209 -6.777300 9 N px 210 -6.551598 9 N py
Vector 158 Occ=0.000000D+00 E= 4.101460D-01
MO Center= 4.5D-01, 1.3D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 34.945095 1 C py 266 -24.837406 11 N s
353 23.885528 14 N s 295 19.578177 12 N s
101 18.054299 4 C s 208 -17.114693 9 N s
74 16.845631 3 C py 44 15.278967 2 C px
132 14.898706 5 C py 160 -14.052576 6 C px
Vector 159 Occ=0.000000D+00 E= 4.135295D-01
MO Center= 2.4D-01, -3.8D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.872492 6 C px 15 -19.374583 1 C px
44 19.151594 2 C px 17 13.264831 1 C pz
353 -13.108642 14 N s 296 -11.782010 12 N px
354 -11.595765 14 N px 162 -10.112567 6 C pz
46 -9.667023 2 C pz 412 8.590591 18 O s
Vector 160 Occ=0.000000D+00 E= 4.288039D-01
MO Center= 5.8D-01, 2.1D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.217727 9 N s 353 20.733658 14 N s
16 -17.578143 1 C py 237 15.685777 10 C s
161 -12.837733 6 C py 269 12.628355 11 N pz
17 -10.694134 1 C pz 14 -9.102209 1 C s
101 -9.008752 4 C s 45 -7.313940 2 C py
Vector 161 Occ=0.000000D+00 E= 4.374290D-01
MO Center= 8.2D-01, 1.3D-02, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.943509 1 C py 266 -22.423402 11 N s
353 15.933096 14 N s 101 12.944244 4 C s
412 -11.113266 18 O s 470 8.660777 20 O s
295 -7.343031 12 N s 268 7.211797 11 N py
209 6.901884 9 N px 441 -6.425239 19 O s
Vector 162 Occ=0.000000D+00 E= 4.403015D-01
MO Center= -4.4D-01, -1.1D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.234377 12 N s 210 11.802670 9 N py
353 10.851008 14 N s 567 -10.314183 24 O s
208 9.768184 9 N s 268 -9.221391 11 N py
412 -8.916233 18 O s 160 -7.834832 6 C px
269 7.307880 11 N pz 355 -7.178191 14 N py
Vector 163 Occ=0.000000D+00 E= 4.520596D-01
MO Center= 8.0D-02, 4.0D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.619331 12 N s 44 12.367456 2 C px
45 -12.358005 2 C py 268 -11.242807 11 N py
470 -11.024497 20 O s 160 8.764859 6 C px
499 8.750340 21 O s 237 7.941927 10 C s
15 -7.512043 1 C px 10 7.158022 1 C s
Vector 164 Occ=0.000000D+00 E= 4.608039D-01
MO Center= -2.5D-01, -3.1D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.220691 11 N s 295 13.141003 12 N s
16 -12.994454 1 C py 353 8.358849 14 N s
211 -8.133959 9 N pz 101 -7.291545 4 C s
441 -6.988267 19 O s 45 -6.823889 2 C py
14 -5.821455 1 C s 17 5.360189 1 C pz
Vector 165 Occ=0.000000D+00 E= 4.630846D-01
MO Center= -7.0D-01, -1.0D-01, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 22.862630 12 N s 210 -11.862009 9 N py
16 10.470469 1 C py 44 10.329566 2 C px
45 -10.138573 2 C py 538 -9.927940 23 O s
10 -8.807397 1 C s 208 -8.787731 9 N s
567 -8.476350 24 O s 268 6.749585 11 N py
Vector 166 Occ=0.000000D+00 E= 4.697701D-01
MO Center= -3.7D-01, -5.2D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.837500 12 N s 266 12.876922 11 N s
538 -11.334401 23 O s 45 -9.707103 2 C py
44 8.670818 2 C px 297 7.082187 12 N py
103 -6.961939 4 C py 74 6.203774 3 C py
68 -5.579722 3 C s 10 -4.954692 1 C s
Vector 167 Occ=0.000000D+00 E= 4.812777D-01
MO Center= 6.7D-01, -6.7D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.145801 11 N s 353 12.760483 14 N s
16 -12.103184 1 C py 441 -9.406594 19 O s
101 -8.999884 4 C s 470 -8.537054 20 O s
210 -8.326606 9 N py 237 7.757355 10 C s
269 -7.514754 11 N pz 15 -7.379041 1 C px
Vector 168 Occ=0.000000D+00 E= 4.822684D-01
MO Center= -2.9D-02, 4.7D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 21.118643 14 N s 441 -11.519432 19 O s
161 -7.917121 6 C py 499 7.757760 21 O s
470 -7.539183 20 O s 160 -7.251286 6 C px
268 -6.089889 11 N py 296 -5.836593 12 N px
44 5.089382 2 C px 159 -4.897345 6 C s
Vector 169 Occ=0.000000D+00 E= 4.871452D-01
MO Center= 1.4D-02, -4.4D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.983405 19 O s 266 -14.034930 11 N s
353 -13.986678 14 N s 470 10.851960 20 O s
268 8.494104 11 N py 355 -8.272546 14 N py
499 -6.392456 21 O s 161 6.211505 6 C py
567 6.235445 24 O s 16 5.355291 1 C py
Vector 170 Occ=0.000000D+00 E= 4.928006D-01
MO Center= 6.8D-02, -2.5D-01, -9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.252627 1 C py 412 -14.685329 18 O s
353 11.825542 14 N s 160 -11.295323 6 C px
210 9.776136 9 N py 355 -9.316214 14 N py
295 8.977902 12 N s 101 8.011348 4 C s
155 7.935301 6 C s 538 -7.226052 23 O s
Vector 171 Occ=0.000000D+00 E= 4.942203D-01
MO Center= -5.7D-01, -2.6D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 23.141464 23 O s 297 -16.739538 12 N py
295 -15.644507 12 N s 412 -13.641868 18 O s
355 -11.377481 14 N py 441 11.394063 19 O s
567 -10.942199 24 O s 44 -9.558751 2 C px
45 9.389206 2 C py 353 8.309115 14 N s
Vector 172 Occ=0.000000D+00 E= 5.030487D-01
MO Center= -1.1D+00, -3.9D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 16.763682 24 O s 297 13.983814 12 N py
538 -12.485673 23 O s 296 9.902593 12 N px
16 -9.403017 1 C py 353 8.132190 14 N s
499 -7.948599 21 O s 44 -7.852716 2 C px
237 6.658818 10 C s 266 6.509738 11 N s
center of mass
--------------
x = -0.01968002 y = -0.04222327 z = 0.01663865
moments of inertia (a.u.)
------------------
3939.289737750620 -252.988080490495 462.645461121664
-252.988080490495 3692.110842427662 -507.676971076708
462.645461121664 -507.676971076708 6459.734185141609
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.395980 2.104167 2.104167 -4.604315
1 0 1 0 -2.071780 2.515742 2.515742 -7.103264
1 0 0 1 -1.516447 0.575933 0.575933 -2.668313
2 2 0 0 -90.656385 -832.431612 -832.431612 1574.206840
2 1 1 0 -6.579366 -61.851717 -61.851717 117.124067
2 1 0 1 1.643003 116.225435 116.225435 -230.807867
2 0 2 0 -69.777302 -922.335726 -922.335726 1774.894150
2 0 1 1 -3.927622 -123.881877 -123.881877 243.836131
2 0 0 2 -77.215563 -191.270988 -191.270988 305.326413
Line search:
step= 1.00 grad=-2.7D-03 hess= 1.8D-03 energy= -1015.928466 mode=downhill
new step= 0.75 predicted energy= -1015.928575
--------
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 -0.10870463 0.08011019 -0.15068111
2 C 6.0000 -1.32563295 -0.59702936 0.05898902
3 C 6.0000 -1.43819010 -1.97457241 -0.03015172
4 C 6.0000 -0.31920846 -2.74437453 -0.30638877
5 C 6.0000 0.90222292 -2.11837154 -0.51051676
6 C 6.0000 0.99701898 -0.73949880 -0.44931177
7 H 1.0000 -2.39213123 -2.44410604 0.13976095
8 H 1.0000 1.78975584 -2.68659743 -0.74096539
9 N 7.0000 -0.01215679 1.48363191 -0.07370129
10 C 6.0000 -0.53224815 2.40465662 -1.07241594
11 N 7.0000 0.67649658 2.01875645 0.98565231
12 N 7.0000 -2.57818614 0.10104948 0.44157301
13 O 8.0000 -0.48812991 -4.08523892 -0.36344273
14 N 7.0000 2.34169057 -0.20153534 -0.77447339
15 H 1.0000 -1.23465158 3.09815594 -0.62573851
16 H 1.0000 -1.03070768 1.81247888 -1.83048789
17 H 1.0000 0.28749234 2.95690458 -1.52505670
18 O 8.0000 3.23639650 -1.02290597 -0.92282189
19 O 8.0000 2.48457693 0.99925498 -0.90935838
20 O 8.0000 1.09951497 1.22742746 1.82344414
21 O 8.0000 0.78946253 3.23303424 0.99122817
22 H 1.0000 0.34907077 -4.51960138 -0.55784664
23 O 8.0000 -2.53762150 1.29095071 0.70147135
24 O 8.0000 -3.59422980 -0.57778332 0.48117630
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1425.5161174326
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.2801512398 -6.7765832960 -2.7141499470
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.40309E-07
Largest S eigenvalue : 4.51394E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.40D-07 3.86D-07 4.36D-07 1.65D-06 3.27D-06 4.51D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 2187.5
Time prior to 1st pass: 2187.5
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9282093223 -2.44D+03 2.04D-04 2.74D-03 2212.6
d= 0,ls=0.0,diis 2 -1015.9285437955 -3.34D-04 5.57D-05 2.17D-04 2234.2
d= 0,ls=0.0,diis 3 -1015.9284440061 9.98D-05 4.00D-05 1.29D-03 2255.8
d= 0,ls=0.0,diis 4 -1015.9285633445 -1.19D-04 9.45D-06 2.71D-05 2277.4
d= 0,ls=0.0,diis 5 -1015.9285654991 -2.15D-06 4.02D-06 7.10D-06 2299.0
d= 0,ls=0.0,diis 6 -1015.9285662311 -7.32D-07 9.86D-07 4.07D-07 2320.6
Total DFT energy = -1015.928566231083
One electron energy = -4219.262970388111
Coulomb energy = 1905.710823988321
Exchange-Corr. energy = -127.892537263883
Nuclear repulsion energy = 1425.516117432590
Numeric. integr. density = 132.000013565306
Total iterative time = 133.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023541D+01
MO Center= -5.3D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565240 10 C s 225 0.452882 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274082D+00
MO Center= -1.9D+00, 2.1D-01, 3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.353805 12 N s 530 0.242015 23 O s
559 0.236967 24 O s 345 0.158467 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273498D+00
MO Center= 1.6D+00, -7.7D-03, -5.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.351132 14 N s 433 0.242594 19 O s
404 0.234429 18 O s 287 -0.163833 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262208D+00
MO Center= 7.7D-01, 2.0D+00, 1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.399125 11 N s 491 0.247849 21 O s
462 0.235233 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129353D+00
MO Center= -3.3D-01, -3.9D+00, -3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504166 13 O s 320 0.351265 13 O s
312 -0.171291 13 O s
Vector 23 Occ=2.000000D+00 E=-1.099142D+00
MO Center= -2.3D+00, 2.1D-01, 3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.334624 24 O s 530 -0.330762 23 O s
534 -0.253396 23 O s 563 0.249175 24 O s
289 -0.174866 12 N py
Vector 24 Occ=2.000000D+00 E=-1.098580D+00
MO Center= 2.1D+00, -6.0D-02, -7.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.335331 18 O s 433 -0.330786 19 O s
408 0.249804 18 O s 437 -0.249541 19 O s
347 -0.189436 14 N py
Vector 25 Occ=2.000000D+00 E=-1.080150D+00
MO Center= 8.3D-01, 2.1D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 -0.347853 20 O s 491 0.348572 21 O s
466 -0.256730 20 O s 495 0.252950 21 O s
260 0.200978 11 N py
Vector 26 Occ=2.000000D+00 E=-1.017748D+00
MO Center= 1.0D-01, 1.3D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.403859 9 N s 204 0.239414 9 N s
6 0.174076 1 C s 208 -0.158706 9 N s
Vector 27 Occ=2.000000D+00 E=-9.411625D-01
MO Center= -1.4D-01, -8.3D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.215990 2 C s 151 0.214514 6 C s
122 0.184090 5 C s 64 0.182826 3 C s
Vector 28 Occ=2.000000D+00 E=-8.762996D-01
MO Center= -1.7D-01, -7.5D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.260712 2 C s 151 -0.260043 6 C s
122 -0.161525 5 C s 64 0.157956 3 C s
353 0.156177 14 N s 295 -0.150963 12 N s
Vector 29 Occ=2.000000D+00 E=-8.345687D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.279514 4 C s 6 -0.181456 1 C s
64 0.176718 3 C s 122 0.163315 5 C s
Vector 30 Occ=2.000000D+00 E=-7.764055D-01
MO Center= -5.5D-02, 1.0D+00, -3.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.194384 10 C s 258 -0.193680 11 N s
6 0.171207 1 C s
Vector 31 Occ=2.000000D+00 E=-7.720588D-01
MO Center= -2.6D-01, 1.1D+00, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.313201 10 C s 6 -0.195670 1 C s
Vector 32 Occ=2.000000D+00 E=-7.543564D-01
MO Center= 1.6D-02, -1.5D+00, -3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.282795 5 C s 64 -0.257047 3 C s
345 -0.163703 14 N s
Vector 33 Occ=2.000000D+00 E=-6.986734D-01
MO Center= -4.2D-01, -9.8D-01, -1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.213516 4 C s 318 0.150409 13 O py
Vector 34 Occ=2.000000D+00 E=-6.497825D-01
MO Center= -3.1D-01, -7.0D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.166893 12 N s
Vector 35 Occ=2.000000D+00 E=-6.371843D-01
MO Center= 5.1D-01, -3.3D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.222413 14 N s 437 -0.182770 19 O s
408 -0.174290 18 O s 433 -0.169789 19 O s
404 -0.163628 18 O s
Vector 36 Occ=2.000000D+00 E=-6.155902D-01
MO Center= -7.0D-01, -9.6D-01, -8.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.190096 24 O s 16 0.184645 1 C py
287 -0.170084 12 N s 559 0.168022 24 O s
534 0.159352 23 O s
Vector 37 Occ=2.000000D+00 E=-5.901226D-01
MO Center= 1.8D-01, -3.4D-01, -1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.140789 6 C py 534 0.138642 23 O s
Vector 38 Occ=2.000000D+00 E=-5.879408D-01
MO Center= 6.9D-01, 1.4D+00, 8.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.330336 9 N s 466 -0.246635 20 O s
462 -0.227916 20 O s 258 0.224603 11 N s
266 -0.215059 11 N s 495 -0.214880 21 O s
491 -0.196045 21 O s 262 0.160410 11 N s
Vector 39 Occ=2.000000D+00 E=-5.788866D-01
MO Center= 2.2D-01, 6.0D-02, -5.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.128658 1 C px 266 -0.128650 11 N s
353 0.123439 14 N s 437 -0.123120 19 O s
346 0.118473 14 N px
Vector 40 Occ=2.000000D+00 E=-5.768072D-01
MO Center= -2.3D+00, 1.9D-01, 4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.314842 12 N pz 286 0.207024 12 N pz
294 0.194594 12 N pz 562 0.165341 24 O pz
533 0.151851 23 O pz
Vector 41 Occ=2.000000D+00 E=-5.741473D-01
MO Center= 2.0D+00, -1.5D-01, -5.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.259327 14 N pz 266 0.184128 11 N s
344 0.170013 14 N pz 352 0.166342 14 N pz
407 0.152125 18 O pz
Vector 42 Occ=2.000000D+00 E=-5.651918D-01
MO Center= 1.1D+00, 9.8D-01, 2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.213564 11 N px 408 -0.175339 18 O s
Vector 43 Occ=2.000000D+00 E=-5.588022D-01
MO Center= -1.8D+00, -1.1D+00, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.234014 24 O s 559 0.195953 24 O s
288 0.177316 12 N px 16 0.165511 1 C py
Vector 44 Occ=2.000000D+00 E=-5.544677D-01
MO Center= 3.6D-02, 1.7D+00, 4.7D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.186738 21 O s 260 -0.155285 11 N py
491 0.155859 21 O s
Vector 45 Occ=2.000000D+00 E=-5.486350D-01
MO Center= 5.0D-01, -9.8D-02, -3.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.216009 19 O s 347 -0.183123 14 N py
435 0.175902 19 O py 433 0.169831 19 O s
534 0.152625 23 O s
Vector 46 Occ=2.000000D+00 E=-5.321193D-01
MO Center= 4.4D-01, -2.0D-01, -3.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.151683 19 O s
Vector 47 Occ=2.000000D+00 E=-5.146436D-01
MO Center= -3.1D-02, 6.7D-01, 5.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.182260 20 O s 495 -0.173352 21 O s
260 0.151453 11 N py 493 -0.151655 21 O py
Vector 48 Occ=2.000000D+00 E=-4.860349D-01
MO Center= -5.6D-01, -3.6D-01, -5.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.156986 3 C py
Vector 49 Occ=2.000000D+00 E=-4.795697D-01
MO Center= -3.3D-01, -2.5D+00, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.241938 13 O pz 323 0.209210 13 O pz
96 0.204464 4 C pz 315 0.164868 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.672914D-01
MO Center= -5.1D-02, -7.8D-01, -4.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.148946 10 C px
Vector 51 Occ=2.000000D+00 E=-4.566157D-01
MO Center= -3.7D-01, 8.6D-01, -6.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.174130 10 C px 370 -0.154265 15 H s
Vector 52 Occ=2.000000D+00 E=-4.457934D-01
MO Center= -4.6D-01, 1.9D+00, -1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223182 10 C py 380 -0.219091 16 H s
227 0.159628 10 C py 266 0.153585 11 N s
235 0.150901 10 C py 379 -0.151016 16 H s
Vector 53 Occ=2.000000D+00 E=-4.349182D-01
MO Center= -4.2D-01, -3.1D+00, -3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.250843 13 O px 320 -0.212764 13 O s
321 0.199191 13 O px 98 -0.185647 4 C px
313 0.175847 13 O px 94 -0.173496 4 C px
Vector 54 Occ=2.000000D+00 E=-4.128108D-01
MO Center= -2.6D-01, -1.3D+00, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.227835 13 O pz 323 0.202971 13 O pz
9 -0.174123 1 C pz 315 0.155639 13 O pz
154 -0.154520 6 C pz 266 -0.153779 11 N s
Vector 55 Occ=2.000000D+00 E=-3.592495D-01
MO Center= -5.5D-01, 1.5D-02, -3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.186690 23 O px 535 0.175083 23 O px
405 -0.164808 18 O px 560 0.164294 24 O px
Vector 56 Occ=2.000000D+00 E=-3.559694D-01
MO Center= -5.8D-01, 4.4D-01, -1.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.191610 19 O px 562 -0.189379 24 O pz
438 0.180015 19 O px 566 -0.172789 24 O pz
16 0.171763 1 C py 531 0.169751 23 O px
160 -0.165468 6 C px 535 0.159785 23 O px
Vector 57 Occ=2.000000D+00 E=-3.534537D-01
MO Center= 2.5D+00, 1.3D-02, -8.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.302128 19 O pz 407 -0.288959 18 O pz
440 0.275750 19 O pz 411 -0.263807 18 O pz
266 0.236101 11 N s 432 0.207546 19 O pz
403 -0.198646 18 O pz
Vector 58 Occ=2.000000D+00 E=-3.527429D-01
MO Center= -1.9D+00, 4.1D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.274377 23 O pz 537 0.249893 23 O pz
562 -0.206860 24 O pz 529 0.189149 23 O pz
566 -0.187207 24 O pz
Vector 59 Occ=2.000000D+00 E=-3.449581D-01
MO Center= 7.0D-01, 1.5D+00, 8.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.305619 9 N s 494 0.193324 21 O pz
465 0.186683 20 O pz 498 0.177424 21 O pz
469 0.162317 20 O pz 492 0.161065 21 O px
Vector 60 Occ=2.000000D+00 E=-3.386483D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.244059 1 C py 208 -0.216034 9 N s
531 0.167843 23 O px 535 0.158000 23 O px
434 -0.156570 19 O px
Vector 61 Occ=2.000000D+00 E=-3.346675D-01
MO Center= 1.5D+00, -6.8D-02, -4.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.244948 18 O py 410 0.220601 18 O py
434 -0.178800 19 O px 438 -0.174372 19 O px
402 0.171337 18 O py 405 0.163957 18 O px
409 0.163864 18 O px 16 -0.158317 1 C py
Vector 62 Occ=2.000000D+00 E=-3.329999D-01
MO Center= -1.7D+00, -1.7D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.212020 24 O py 531 0.209807 23 O px
535 0.200413 23 O px 565 0.187999 24 O py
297 -0.158833 12 N py 562 0.150039 24 O pz
Vector 63 Occ=2.000000D+00 E=-3.262962D-01
MO Center= 9.7D-01, 1.7D+00, 1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.260206 20 O px 492 -0.251706 21 O px
467 0.237416 20 O px 496 -0.227340 21 O px
459 0.179052 20 O px 488 -0.173110 21 O px
Vector 64 Occ=2.000000D+00 E=-3.186203D-01
MO Center= 4.1D-01, 4.3D-01, 6.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.215266 20 O py 468 0.191712 20 O py
494 -0.176443 21 O pz 498 -0.163315 21 O pz
460 0.151078 20 O py 469 0.150622 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.996623D-01
MO Center= 2.7D-01, 9.5D-01, 4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.201424 21 O pz 498 0.190082 21 O pz
201 0.175902 9 N px 464 -0.167011 20 O py
205 0.162941 9 N px
Vector 66 Occ=2.000000D+00 E=-2.832532D-01
MO Center= -3.7D-03, 1.8D-01, -1.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.225105 9 N px 201 0.223297 9 N px
197 0.150447 9 N px
Vector 67 Occ=0.000000D+00 E=-1.383944D-01
MO Center= -1.9D-01, -7.1D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.225549 9 N s 71 -0.212999 3 C pz
129 0.211815 5 C pz 294 0.193434 12 N pz
352 -0.193243 14 N pz 162 -0.188679 6 C pz
133 0.187129 5 C pz 67 -0.173466 3 C pz
125 0.169984 5 C pz 290 0.170740 12 N pz
Vector 68 Occ=0.000000D+00 E=-1.309845D-01
MO Center= -1.0D-01, -1.0D-02, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.253075 1 C pz 266 -0.245605 11 N s
352 -0.218611 14 N pz 294 -0.217101 12 N pz
348 -0.192679 14 N pz 9 0.191211 1 C pz
290 -0.191619 12 N pz 17 0.183164 1 C pz
411 0.174774 18 O pz 566 0.173989 24 O pz
Vector 69 Occ=0.000000D+00 E=-6.511273D-02
MO Center= 4.7D-01, 1.3D+00, 7.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.357085 1 C py 263 -0.338663 11 N px
259 -0.291998 11 N px 266 -0.231855 11 N s
353 -0.231747 14 N s 17 -0.225655 1 C pz
496 0.213207 21 O px 467 0.203352 20 O px
265 0.197103 11 N pz 255 -0.195911 11 N px
Vector 70 Occ=0.000000D+00 E=-5.234356D-02
MO Center= 2.6D-02, -5.1D-01, 1.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.790560 11 N s 100 -0.365051 4 C pz
208 -0.357226 9 N s 104 -0.281709 4 C pz
17 -0.257465 1 C pz 237 -0.251782 10 C s
133 0.248901 5 C pz 13 -0.242290 1 C pz
96 -0.243357 4 C pz 499 -0.198103 21 O s
Vector 71 Occ=0.000000D+00 E=-4.056975D-02
MO Center= -1.1D-01, -7.9D-01, -2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.530429 6 C pz 133 -0.447501 5 C pz
46 -0.387511 2 C pz 75 0.305029 3 C pz
42 -0.298487 2 C pz 158 0.299849 6 C pz
188 -0.273094 8 H s 294 0.247410 12 N pz
352 -0.247012 14 N pz 129 -0.238107 5 C pz
Vector 72 Occ=0.000000D+00 E=-3.953206D-02
MO Center= 8.8D-01, -4.4D+00, -7.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.208921 8 H s 518 1.059502 22 H s
131 -0.775713 5 C px 517 0.645761 22 H s
160 0.521695 6 C px 178 0.501222 7 H s
103 0.460422 4 C py 237 -0.457551 10 C s
97 -0.438146 4 C s 295 -0.434440 12 N s
Vector 73 Occ=0.000000D+00 E=-1.512810D-02
MO Center= -1.1D+00, 3.3D-01, -1.9D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.188541 10 C s 382 -2.290602 16 H s
353 1.462407 14 N s 178 -1.247645 7 H s
74 -1.090380 3 C py 233 0.990424 10 C s
73 -0.923545 3 C px 103 0.710337 4 C py
101 -0.658355 4 C s 15 -0.648948 1 C px
Vector 74 Occ=0.000000D+00 E= 4.435202D-03
MO Center= -4.7D-01, -1.3D+00, -7.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.521974 7 H s 73 3.138523 3 C px
188 -2.876849 8 H s 237 2.770750 10 C s
131 2.341630 5 C px 44 -1.738356 2 C px
74 1.507026 3 C py 15 1.457793 1 C px
295 -1.341757 12 N s 16 1.331963 1 C py
Vector 75 Occ=0.000000D+00 E= 8.181921D-03
MO Center= -1.7D+00, -7.7D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.220973 7 H s 237 -2.374318 10 C s
73 2.256294 3 C px 353 1.829260 14 N s
160 -1.629452 6 C px 131 1.488677 5 C px
15 1.432537 1 C px 72 -1.151456 3 C s
44 -1.112223 2 C px 372 1.047199 15 H s
Vector 76 Occ=0.000000D+00 E= 1.266534D-02
MO Center= 7.1D-01, -1.2D+00, -9.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.785383 10 C s 188 4.150959 8 H s
131 -2.932825 5 C px 160 2.369712 6 C px
518 -1.689772 22 H s 103 -1.447038 4 C py
15 -1.354877 1 C px 16 -1.282946 1 C py
132 1.282784 5 C py 353 -1.287752 14 N s
Vector 77 Occ=0.000000D+00 E= 2.633735D-02
MO Center= -4.3D-01, 8.2D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 3.404879 12 N s 382 3.412042 16 H s
208 -2.151276 9 N s 372 -2.061367 15 H s
15 1.897976 1 C px 237 1.727172 10 C s
392 -1.589945 17 H s 45 -1.557539 2 C py
17 1.504262 1 C pz 160 -1.506088 6 C px
Vector 78 Occ=0.000000D+00 E= 3.217331D-02
MO Center= -4.7D-01, 6.1D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.469433 2 C px 295 3.071451 12 N s
392 2.784152 17 H s 353 -2.249261 14 N s
16 2.035856 1 C py 160 1.918513 6 C px
178 1.912599 7 H s 45 -1.768388 2 C py
372 -1.616172 15 H s 103 -1.268958 4 C py
Vector 79 Occ=0.000000D+00 E= 3.984352D-02
MO Center= -3.9D-01, -3.5D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.522937 15 H s 16 -1.608619 1 C py
392 -1.421147 17 H s 237 1.406254 10 C s
133 -1.218279 5 C pz 382 -1.154243 16 H s
295 -1.136190 12 N s 238 1.082686 10 C px
266 1.024655 11 N s 162 1.014904 6 C pz
Vector 80 Occ=0.000000D+00 E= 5.002448D-02
MO Center= -3.3D-01, 1.1D-01, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.170710 4 C py 237 3.848692 10 C s
44 -2.833641 2 C px 16 -2.425229 1 C py
132 -2.357706 5 C py 101 -2.222543 4 C s
353 2.217251 14 N s 45 2.204646 2 C py
518 2.144303 22 H s 372 -1.997323 15 H s
Vector 81 Occ=0.000000D+00 E= 5.699848D-02
MO Center= 6.0D-02, -1.2D+00, -7.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.730690 6 C px 295 2.989687 12 N s
372 2.794474 15 H s 44 2.762168 2 C px
392 -2.774419 17 H s 15 -2.735547 1 C px
162 -2.239947 6 C pz 132 2.163618 5 C py
208 2.163793 9 N s 518 2.043870 22 H s
Vector 82 Occ=0.000000D+00 E= 5.787023D-02
MO Center= 3.8D-01, -1.1D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.457810 1 C py 188 4.639456 8 H s
237 -4.623436 10 C s 178 2.785697 7 H s
160 -2.574753 6 C px 43 -2.382565 2 C s
353 2.267862 14 N s 132 2.116856 5 C py
74 1.823062 3 C py 159 -1.804790 6 C s
Vector 83 Occ=0.000000D+00 E= 6.759792D-02
MO Center= 4.2D-02, -1.5D+00, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.110411 1 C py 132 3.209750 5 C py
237 -2.586227 10 C s 295 -2.446154 12 N s
518 2.278945 22 H s 266 -2.187187 11 N s
46 2.145530 2 C pz 372 -2.124057 15 H s
103 1.960441 4 C py 15 -1.902843 1 C px
Vector 84 Occ=0.000000D+00 E= 6.824351D-02
MO Center= -3.0D-01, -1.1D+00, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.091463 1 C py 208 -2.325824 9 N s
237 -2.217242 10 C s 266 -1.977615 11 N s
44 -1.814865 2 C px 103 1.770264 4 C py
240 -1.711730 10 C pz 295 -1.682754 12 N s
160 -1.620545 6 C px 45 1.590464 2 C py
Vector 85 Occ=0.000000D+00 E= 7.735025D-02
MO Center= 6.7D-02, -6.7D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.654292 8 H s 132 2.938124 5 C py
44 -2.793593 2 C px 266 -2.683028 11 N s
295 -2.621286 12 N s 161 -2.521539 6 C py
353 2.458401 14 N s 382 -2.371939 16 H s
178 -2.128342 7 H s 392 2.138216 17 H s
Vector 86 Occ=0.000000D+00 E= 8.247438D-02
MO Center= -6.7D-01, -4.2D-01, -4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.068218 1 C py 353 3.935830 14 N s
160 -3.004391 6 C px 295 -2.931927 12 N s
15 -2.769419 1 C px 208 -2.664380 9 N s
210 2.494654 9 N py 73 -2.440938 3 C px
161 -2.370956 6 C py 178 -2.336949 7 H s
Vector 87 Occ=0.000000D+00 E= 8.869150D-02
MO Center= 2.2D-01, -1.3D+00, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.874119 14 N s 103 -3.914134 4 C py
208 3.886767 9 N s 441 -2.835611 19 O s
295 -2.546693 12 N s 266 -2.097816 11 N s
237 -1.935987 10 C s 518 -1.913597 22 H s
567 1.917521 24 O s 16 1.878874 1 C py
Vector 88 Occ=0.000000D+00 E= 9.332375D-02
MO Center= -6.3D-02, -1.5D+00, -5.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.062024 10 C s 16 -7.543613 1 C py
266 5.968538 11 N s 353 4.703098 14 N s
103 -4.650130 4 C py 101 -3.261532 4 C s
14 -3.094747 1 C s 161 -2.780551 6 C py
210 -2.697694 9 N py 239 -2.384809 10 C py
Vector 89 Occ=0.000000D+00 E= 9.646782D-02
MO Center= -6.9D-01, 4.4D-01, -1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.465086 10 C s 382 -5.635949 16 H s
188 -4.565387 8 H s 16 -3.807574 1 C py
295 -3.820707 12 N s 74 -3.517192 3 C py
45 3.371448 2 C py 266 -3.314659 11 N s
43 3.238984 2 C s 103 3.050471 4 C py
Vector 90 Occ=0.000000D+00 E= 9.689298D-02
MO Center= -6.5D-01, -8.8D-01, -3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.191535 1 C py 73 5.455987 3 C px
237 -5.407624 10 C s 15 5.345749 1 C px
178 5.036922 7 H s 188 -5.043369 8 H s
131 4.789791 5 C px 266 -4.224975 11 N s
103 3.127542 4 C py 101 3.047021 4 C s
Vector 91 Occ=0.000000D+00 E= 1.041986D-01
MO Center= -4.8D-01, -7.7D-01, -5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.208337 14 N s 266 5.074290 11 N s
160 -4.762104 6 C px 295 -4.594924 12 N s
73 4.319739 3 C px 44 -4.129412 2 C px
178 3.909240 7 H s 208 -3.873582 9 N s
412 -3.773542 18 O s 74 3.231047 3 C py
Vector 92 Occ=0.000000D+00 E= 1.066176D-01
MO Center= 4.1D-01, -9.9D-01, -7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.673879 5 C px 188 -5.728367 8 H s
73 4.622024 3 C px 266 4.316509 11 N s
412 3.766742 18 O s 355 3.655730 14 N py
16 -3.346064 1 C py 15 3.277507 1 C px
102 -2.747314 4 C px 178 2.690146 7 H s
Vector 93 Occ=0.000000D+00 E= 1.105398D-01
MO Center= -1.3D+00, -4.5D-01, -8.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.974204 10 C s 178 6.242426 7 H s
16 6.161135 1 C py 73 5.306419 3 C px
74 4.554173 3 C py 208 -4.243598 9 N s
295 4.054396 12 N s 266 -3.665070 11 N s
211 3.535739 9 N pz 103 -3.100905 4 C py
Vector 94 Occ=0.000000D+00 E= 1.186683D-01
MO Center= -4.1D-02, 2.5D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 4.659715 21 O s 208 -4.626968 9 N s
268 -4.460444 11 N py 188 3.186196 8 H s
162 3.100203 6 C pz 382 3.040267 16 H s
131 -2.946907 5 C px 45 -2.574996 2 C py
43 -2.079528 2 C s 14 -1.884458 1 C s
Vector 95 Occ=0.000000D+00 E= 1.196968D-01
MO Center= -2.0D-01, 3.9D-01, -7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.373883 10 C s 131 -4.392479 5 C px
188 3.958666 8 H s 295 -3.080188 12 N s
17 2.920424 1 C pz 103 2.375947 4 C py
14 -2.202812 1 C s 44 -2.151296 2 C px
178 2.112418 7 H s 97 -2.093049 4 C s
Vector 96 Occ=0.000000D+00 E= 1.248398D-01
MO Center= 3.1D-01, 4.2D-02, 9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.498196 11 N s 208 -8.250528 9 N s
268 -5.361604 11 N py 353 -5.011599 14 N s
211 -4.094735 9 N pz 470 -3.737565 20 O s
16 -3.534320 1 C py 441 3.136077 19 O s
499 3.049654 21 O s 237 2.692562 10 C s
Vector 97 Occ=0.000000D+00 E= 1.301037D-01
MO Center= -2.4D-01, 1.6D+00, -6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.405100 11 N s 237 10.459493 10 C s
16 -9.075624 1 C py 208 -7.532494 9 N s
382 6.979169 16 H s 210 -5.382864 9 N py
101 -4.258752 4 C s 162 -4.274865 6 C pz
392 -4.244251 17 H s 240 4.192202 10 C pz
Vector 98 Occ=0.000000D+00 E= 1.346023D-01
MO Center= -5.0D-01, 2.1D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.862564 6 C px 15 -4.836160 1 C px
392 4.232691 17 H s 178 4.166390 7 H s
16 -3.998352 1 C py 44 3.016982 2 C px
46 3.030464 2 C pz 101 -2.992412 4 C s
295 -2.888152 12 N s 72 -2.465950 3 C s
Vector 99 Occ=0.000000D+00 E= 1.403982D-01
MO Center= -6.8D-01, 1.0D+00, -3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.300199 1 C py 237 -8.417803 10 C s
295 8.360164 12 N s 101 7.549481 4 C s
160 -7.080690 6 C px 238 -5.450100 10 C px
266 -5.417636 11 N s 208 -5.115765 9 N s
44 5.005547 2 C px 372 -4.951929 15 H s
Vector 100 Occ=0.000000D+00 E= 1.418868D-01
MO Center= -6.9D-01, -9.8D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.111463 1 C py 208 -11.936020 9 N s
295 11.425922 12 N s 44 9.658145 2 C px
353 9.215214 14 N s 101 9.121184 4 C s
45 -6.962322 2 C py 74 6.401351 3 C py
132 5.912060 5 C py 160 -5.778990 6 C px
Vector 101 Occ=0.000000D+00 E= 1.464428D-01
MO Center= -2.6D-01, -7.8D-02, 8.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.342504 1 C py 237 -7.277677 10 C s
266 -5.998086 11 N s 101 5.681529 4 C s
162 5.238358 6 C pz 74 5.133436 3 C py
17 -5.005295 1 C pz 538 -4.514404 23 O s
567 4.424218 24 O s 297 4.102403 12 N py
Vector 102 Occ=0.000000D+00 E= 1.517616D-01
MO Center= 1.6D-01, -2.6D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.450519 6 C px 15 -10.172622 1 C px
44 7.519512 2 C px 131 -7.347905 5 C px
73 -5.369805 3 C px 353 -5.380222 14 N s
132 4.796002 5 C py 102 4.710771 4 C px
188 4.390619 8 H s 162 -4.086876 6 C pz
Vector 103 Occ=0.000000D+00 E= 1.523084D-01
MO Center= -1.9D-01, 4.3D-02, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.985716 2 C pz 17 -5.691674 1 C pz
412 4.499222 18 O s 188 4.359199 8 H s
103 -4.066829 4 C py 355 3.768288 14 N py
75 -3.713583 3 C pz 268 -3.704089 11 N py
131 -3.610708 5 C px 353 -3.523533 14 N s
Vector 104 Occ=0.000000D+00 E= 1.577869D-01
MO Center= 3.9D-01, -4.9D-02, -5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.367513 14 N s 160 -7.434322 6 C px
103 7.220305 4 C py 266 5.563846 11 N s
237 -4.908957 10 C s 74 -4.645622 3 C py
295 4.169989 12 N s 441 -3.868448 19 O s
470 3.482971 20 O s 132 -3.314744 5 C py
Vector 105 Occ=0.000000D+00 E= 1.619279D-01
MO Center= -1.0D-01, 3.1D-01, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.386254 12 N s 44 9.524972 2 C px
16 7.173119 1 C py 567 -5.035990 24 O s
73 -4.918936 3 C px 392 4.276199 17 H s
132 4.233403 5 C py 45 -4.171218 2 C py
266 -3.783980 11 N s 15 -3.461068 1 C px
Vector 106 Occ=0.000000D+00 E= 1.662860D-01
MO Center= -4.6D-01, -3.3D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.106174 14 N s 295 9.181782 12 N s
17 6.465318 1 C pz 46 -6.359866 2 C pz
567 -6.158411 24 O s 266 5.944087 11 N s
160 -5.391294 6 C px 412 -5.417792 18 O s
208 -5.276927 9 N s 470 -5.005283 20 O s
Vector 107 Occ=0.000000D+00 E= 1.674704D-01
MO Center= -1.4D-01, 5.4D-01, -1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.440919 10 C s 16 -10.307456 1 C py
208 8.709007 9 N s 441 7.391699 19 O s
355 -6.719605 14 N py 353 -5.745671 14 N s
160 5.114318 6 C px 17 -5.051063 1 C pz
538 -4.973189 23 O s 412 -4.871514 18 O s
Vector 108 Occ=0.000000D+00 E= 1.732382D-01
MO Center= -3.4D-02, -8.5D-02, -1.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.614349 14 N s 45 -8.115125 2 C py
208 7.838212 9 N s 103 -7.723588 4 C py
161 -7.412539 6 C py 74 7.300259 3 C py
266 -6.451185 11 N s 132 6.058139 5 C py
159 -5.487467 6 C s 44 5.200922 2 C px
Vector 109 Occ=0.000000D+00 E= 1.790809D-01
MO Center= 1.9D-01, -1.1D+00, -3.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 10.385721 4 C py 74 -10.304730 3 C py
16 -9.776042 1 C py 132 -7.885548 5 C py
208 7.180218 9 N s 188 -6.483119 8 H s
45 5.652806 2 C py 237 5.607329 10 C s
295 -5.137047 12 N s 470 -4.791002 20 O s
Vector 110 Occ=0.000000D+00 E= 1.847791D-01
MO Center= -2.6D-01, -4.7D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.672183 12 N s 160 14.346200 6 C px
44 14.092935 2 C px 15 -12.394331 1 C px
16 -12.040478 1 C py 353 -7.378218 14 N s
355 6.707509 14 N py 101 -6.394084 4 C s
208 5.853132 9 N s 567 -5.819680 24 O s
Vector 111 Occ=0.000000D+00 E= 1.917777D-01
MO Center= -1.9D-02, 1.3D-01, 3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.099179 12 N s 46 -9.882863 2 C pz
17 9.554110 1 C pz 208 -8.740385 9 N s
353 -8.265889 14 N s 45 -8.178220 2 C py
266 8.193484 11 N s 538 -7.810958 23 O s
44 7.594797 2 C px 162 -7.001908 6 C pz
Vector 112 Occ=0.000000D+00 E= 1.934486D-01
MO Center= -3.0D-01, 1.3D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.400280 12 N s 237 -10.840753 10 C s
353 -9.672789 14 N s 44 7.939011 2 C px
16 6.944214 1 C py 161 6.680811 6 C py
441 6.450422 19 O s 567 -6.254297 24 O s
266 -6.133098 11 N s 355 -5.029334 14 N py
Vector 113 Occ=0.000000D+00 E= 1.992221D-01
MO Center= 6.1D-01, 3.9D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.779644 11 N s 208 -13.858652 9 N s
16 -10.408806 1 C py 237 7.183824 10 C s
355 -6.377189 14 N py 441 6.164038 19 O s
161 6.020080 6 C py 268 -5.471060 11 N py
132 -5.260397 5 C py 101 -5.151663 4 C s
Vector 114 Occ=0.000000D+00 E= 2.053244D-01
MO Center= -9.7D-01, -1.8D-01, 8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 5.210246 23 O s 297 -4.314245 12 N py
15 -4.232153 1 C px 567 -4.211954 24 O s
160 3.987650 6 C px 17 -3.776986 1 C pz
296 -2.964144 12 N px 382 -2.792132 16 H s
16 2.752688 1 C py 162 2.764807 6 C pz
Vector 115 Occ=0.000000D+00 E= 2.072813D-01
MO Center= -5.5D-02, -8.4D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.358828 14 N s 160 -10.267727 6 C px
538 -5.769644 23 O s 16 5.329912 1 C py
237 -5.279316 10 C s 295 5.267686 12 N s
297 5.181820 12 N py 15 5.144770 1 C px
412 -5.004598 18 O s 162 4.939776 6 C pz
Vector 116 Occ=0.000000D+00 E= 2.170104D-01
MO Center= 8.6D-01, -1.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.567423 14 N s 16 -12.584022 1 C py
160 -8.332491 6 C px 295 8.253148 12 N s
208 6.757876 9 N s 17 -6.443378 1 C pz
101 -5.968271 4 C s 162 5.298391 6 C pz
14 -5.219973 1 C s 237 5.176903 10 C s
Vector 117 Occ=0.000000D+00 E= 2.198181D-01
MO Center= 1.9D-01, -5.6D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.404398 1 C py 353 -14.655894 14 N s
237 -13.847947 10 C s 266 -9.411211 11 N s
101 9.146868 4 C s 160 7.299293 6 C px
72 6.700460 3 C s 14 6.096441 1 C s
161 5.593011 6 C py 268 5.342241 11 N py
Vector 118 Occ=0.000000D+00 E= 2.246650D-01
MO Center= 2.0D-01, -1.9D-02, 2.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.751540 2 C px 295 9.848061 12 N s
16 9.094640 1 C py 160 8.651604 6 C px
266 -8.650167 11 N s 353 -8.085116 14 N s
46 -6.945671 2 C pz 237 -4.817605 10 C s
101 4.594821 4 C s 15 -4.470655 1 C px
Vector 119 Occ=0.000000D+00 E= 2.291439D-01
MO Center= -8.9D-02, 1.4D-01, -4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.688650 11 N s 15 8.364283 1 C px
44 -7.329362 2 C px 208 -6.290468 9 N s
161 5.870530 6 C py 73 5.448504 3 C px
295 -5.355575 12 N s 17 5.084638 1 C pz
269 -4.831181 11 N pz 353 -4.790544 14 N s
Vector 120 Occ=0.000000D+00 E= 2.365005D-01
MO Center= -2.2D-01, 3.0D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.441117 12 N s 16 9.498903 1 C py
353 9.272515 14 N s 44 8.674890 2 C px
45 -8.700561 2 C py 161 -6.499320 6 C py
17 -6.015179 1 C pz 441 -5.219328 19 O s
159 -5.186189 6 C s 43 -4.758114 2 C s
Vector 121 Occ=0.000000D+00 E= 2.386689D-01
MO Center= -1.5D-01, -7.8D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.399044 1 C px 17 6.889938 1 C pz
73 -5.405597 3 C px 178 -5.101596 7 H s
160 -4.938639 6 C px 44 -4.812062 2 C px
162 -4.801040 6 C pz 46 -4.743492 2 C pz
75 4.049213 3 C pz 103 -4.005785 4 C py
Vector 122 Occ=0.000000D+00 E= 2.412949D-01
MO Center= -1.0D+00, 1.7D-01, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.677105 2 C px 15 -9.401880 1 C px
160 6.924470 6 C px 16 -6.786242 1 C py
208 6.511787 9 N s 45 -6.437327 2 C py
103 -6.385555 4 C py 210 -5.919577 9 N py
73 -4.763830 3 C px 295 4.421796 12 N s
Vector 123 Occ=0.000000D+00 E= 2.447473D-01
MO Center= -7.4D-01, -1.2D+00, -2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.682066 3 C py 45 -7.068778 2 C py
103 -6.843444 4 C py 131 5.024251 5 C px
297 4.433442 12 N py 188 -3.848310 8 H s
237 3.822204 10 C s 538 -2.784069 23 O s
187 -2.656750 8 H s 353 2.272992 14 N s
Vector 124 Occ=0.000000D+00 E= 2.523926D-01
MO Center= -1.7D-01, -8.8D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.795708 1 C py 295 9.653246 12 N s
45 -9.594319 2 C py 74 8.278167 3 C py
131 8.186454 5 C px 17 -8.030888 1 C pz
44 8.031909 2 C px 103 -7.913041 4 C py
101 7.558825 4 C s 160 -7.369980 6 C px
Vector 125 Occ=0.000000D+00 E= 2.612068D-01
MO Center= 3.3D-01, -4.1D-01, -2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.559979 14 N s 17 10.355178 1 C pz
16 8.863856 1 C py 46 -7.861882 2 C pz
161 -7.208837 6 C py 266 -6.858179 11 N s
132 6.495301 5 C py 159 -5.561000 6 C s
160 -5.149043 6 C px 43 -4.666222 2 C s
Vector 126 Occ=0.000000D+00 E= 2.627717D-01
MO Center= -2.0D-01, 3.2D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 18.130561 10 C s 103 -8.609113 4 C py
210 -8.343688 9 N py 45 -5.974034 2 C py
74 5.827870 3 C py 233 4.956644 10 C s
16 -4.860588 1 C py 132 4.868930 5 C py
14 -4.535220 1 C s 355 4.453981 14 N py
Vector 127 Occ=0.000000D+00 E= 2.646905D-01
MO Center= -4.6D-01, -3.9D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 17.481782 10 C s 16 -16.086058 1 C py
132 -7.625806 5 C py 74 -7.558770 3 C py
101 -7.315511 4 C s 161 5.577663 6 C py
355 -5.594582 14 N py 17 -4.869145 1 C pz
441 4.774559 19 O s 103 4.576351 4 C py
Vector 128 Occ=0.000000D+00 E= 2.709660D-01
MO Center= 1.3D-01, -1.6D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.631984 1 C pz 162 -12.556348 6 C pz
266 12.295151 11 N s 46 -11.532348 2 C pz
211 -8.963143 9 N pz 208 -7.640670 9 N s
295 5.630505 12 N s 16 -5.510983 1 C py
297 -5.021099 12 N py 74 -4.687688 3 C py
Vector 129 Occ=0.000000D+00 E= 2.734426D-01
MO Center= -1.4D-01, 6.4D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 14.890132 1 C px 266 -10.669215 11 N s
353 -8.310044 14 N s 17 8.114256 1 C pz
16 7.901618 1 C py 160 -6.157949 6 C px
295 6.161165 12 N s 46 -5.916519 2 C pz
45 -5.461802 2 C py 44 -5.299082 2 C px
Vector 130 Occ=0.000000D+00 E= 2.779567D-01
MO Center= 3.5D-01, -5.3D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.070931 9 N s 16 -11.751165 1 C py
132 -7.106133 5 C py 17 -5.836098 1 C pz
46 5.552530 2 C pz 161 5.206502 6 C py
74 -4.752856 3 C py 101 -4.766465 4 C s
355 -4.423690 14 N py 297 -4.204407 12 N py
Vector 131 Occ=0.000000D+00 E= 2.843042D-01
MO Center= 4.3D-01, -3.9D-01, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.839024 9 N s 161 -10.943636 6 C py
353 10.622581 14 N s 355 9.237376 14 N py
16 -8.658749 1 C py 441 -7.695914 19 O s
266 -6.843994 11 N s 210 6.588153 9 N py
132 6.527437 5 C py 103 -6.247610 4 C py
Vector 132 Occ=0.000000D+00 E= 2.846742D-01
MO Center= 2.8D-01, -3.7D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.665221 1 C py 208 -21.334124 9 N s
160 -10.186980 6 C px 353 10.131466 14 N s
101 8.906135 4 C s 297 -8.330022 12 N py
161 -7.605576 6 C py 131 6.949544 5 C px
132 6.719701 5 C py 43 -6.677438 2 C s
Vector 133 Occ=0.000000D+00 E= 2.919988D-01
MO Center= -4.0D-01, 2.7D-01, -7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.673948 1 C px 237 -9.961723 10 C s
16 8.244199 1 C py 295 6.790440 12 N s
160 -6.450411 6 C px 131 5.801170 5 C px
353 -4.444815 14 N s 238 -3.803563 10 C px
73 3.732231 3 C px 43 -3.567388 2 C s
Vector 134 Occ=0.000000D+00 E= 2.954048D-01
MO Center= -1.5D-03, -9.3D-01, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.580011 11 N s 208 -14.136083 9 N s
15 -6.628162 1 C px 44 5.867960 2 C px
210 5.775573 9 N py 188 -5.333002 8 H s
211 -5.035235 9 N pz 355 4.487435 14 N py
43 4.452045 2 C s 131 4.144879 5 C px
Vector 135 Occ=0.000000D+00 E= 2.990003D-01
MO Center= -3.2D-01, -1.7D+00, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.292961 1 C py 73 -13.420698 3 C px
131 -9.769893 5 C px 132 9.409009 5 C py
102 7.597318 4 C px 101 7.521992 4 C s
188 7.442677 8 H s 208 -6.545946 9 N s
295 6.258727 12 N s 178 -5.890703 7 H s
Vector 136 Occ=0.000000D+00 E= 3.022098D-01
MO Center= -1.2D-01, -5.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.299775 1 C px 44 -12.124480 2 C px
161 9.778082 6 C py 297 8.812933 12 N py
160 -8.102371 6 C px 353 -7.503855 14 N s
132 -7.403802 5 C py 73 7.257261 3 C px
355 -6.613838 14 N py 567 6.282943 24 O s
Vector 137 Occ=0.000000D+00 E= 3.044180D-01
MO Center= -2.4D-01, -7.7D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.719772 1 C py 295 12.332414 12 N s
208 -11.253260 9 N s 74 10.050030 3 C py
45 -8.906074 2 C py 43 -8.201653 2 C s
101 7.854851 4 C s 324 -6.232152 13 O s
178 5.733234 7 H s 15 5.673778 1 C px
Vector 138 Occ=0.000000D+00 E= 3.116715D-01
MO Center= 2.1D-01, 6.5D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.459383 9 N s 16 -13.452751 1 C py
266 -10.127954 11 N s 269 8.355022 11 N pz
237 7.427898 10 C s 160 6.609974 6 C px
355 6.422565 14 N py 412 5.229132 18 O s
101 -5.200865 4 C s 14 -4.912457 1 C s
Vector 139 Occ=0.000000D+00 E= 3.200874D-01
MO Center= -4.7D-01, 1.3D-02, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.922359 11 N s 208 -13.197735 9 N s
295 9.190074 12 N s 160 -8.941025 6 C px
15 8.761838 1 C px 296 8.163406 12 N px
74 8.087910 3 C py 237 -7.438374 10 C s
297 7.473022 12 N py 353 7.240036 14 N s
Vector 140 Occ=0.000000D+00 E= 3.268844D-01
MO Center= -2.2D-01, 9.8D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.224327 11 N s 210 -12.119328 9 N py
237 8.919510 10 C s 295 -8.551685 12 N s
15 -5.761622 1 C px 17 5.272588 1 C pz
269 -5.140649 11 N pz 160 4.983720 6 C px
16 -4.705381 1 C py 353 4.184052 14 N s
Vector 141 Occ=0.000000D+00 E= 3.308229D-01
MO Center= -3.3D-01, 7.5D-01, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.402192 14 N s 295 8.220907 12 N s
44 8.013358 2 C px 297 5.203334 12 N py
237 -5.024455 10 C s 46 -4.912922 2 C pz
15 -4.508861 1 C px 162 4.485633 6 C pz
538 -4.460292 23 O s 45 -4.326789 2 C py
Vector 142 Occ=0.000000D+00 E= 3.329081D-01
MO Center= 6.3D-01, 3.2D-01, -9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.882881 1 C px 44 -9.690894 2 C px
266 6.571057 11 N s 16 -6.062716 1 C py
237 -6.001077 10 C s 296 5.826171 12 N px
160 -4.908799 6 C px 162 4.757009 6 C pz
159 4.702784 6 C s 354 4.677128 14 N px
Vector 143 Occ=0.000000D+00 E= 3.344303D-01
MO Center= 3.5D-01, 1.1D+00, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 52.607953 11 N s 16 -30.847724 1 C py
101 -15.903221 4 C s 211 -14.731685 9 N pz
208 -14.549538 9 N s 268 -10.217328 11 N py
14 -10.120525 1 C s 209 -8.786041 9 N px
269 -7.390311 11 N pz 267 -6.575313 11 N px
Vector 144 Occ=0.000000D+00 E= 3.377040D-01
MO Center= -9.0D-02, 5.5D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 42.873245 11 N s 16 -32.320071 1 C py
101 -16.804953 4 C s 237 12.841339 10 C s
14 -12.317286 1 C s 211 -12.095308 9 N pz
44 -9.802899 2 C px 210 -8.952514 9 N py
297 8.456431 12 N py 208 -7.765585 9 N s
Vector 145 Occ=0.000000D+00 E= 3.432372D-01
MO Center= -2.0D-01, -4.4D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.309969 6 C px 354 -7.401584 14 N px
15 -7.080833 1 C px 17 7.075476 1 C pz
266 6.183744 11 N s 46 -6.038807 2 C pz
131 -5.905179 5 C px 102 5.022603 4 C px
162 -4.493224 6 C pz 297 -3.789113 12 N py
Vector 146 Occ=0.000000D+00 E= 3.460872D-01
MO Center= -2.7D-01, -4.9D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.187124 11 N s 16 -11.644574 1 C py
210 -9.020420 9 N py 324 -7.781315 13 O s
14 -7.424044 1 C s 101 -6.548173 4 C s
131 -6.562780 5 C px 44 -6.201912 2 C px
353 5.469168 14 N s 211 -4.997305 9 N pz
Vector 147 Occ=0.000000D+00 E= 3.528399D-01
MO Center= -5.2D-02, 3.5D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.174306 9 N py 268 -7.179185 11 N py
208 -6.685851 9 N s 499 5.427309 21 O s
103 -5.390384 4 C py 324 -5.307201 13 O s
14 5.027943 1 C s 353 -4.804983 14 N s
161 4.582721 6 C py 355 -4.431434 14 N py
Vector 148 Occ=0.000000D+00 E= 3.592818D-01
MO Center= -1.1D-01, 3.9D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.607239 9 N s 16 -17.702841 1 C py
237 11.610133 10 C s 210 9.358258 9 N py
160 9.105514 6 C px 268 -9.072815 11 N py
266 -8.987757 11 N s 101 -8.001169 4 C s
45 -6.598755 2 C py 354 -6.410349 14 N px
Vector 149 Occ=0.000000D+00 E= 3.627435D-01
MO Center= -3.9D-01, -2.0D-01, -8.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.252076 11 N s 237 10.914406 10 C s
45 -10.556777 2 C py 155 6.926401 6 C s
74 6.869882 3 C py 208 -6.507530 9 N s
103 -5.571231 4 C py 354 5.404454 14 N px
209 -5.203073 9 N px 14 -4.811137 1 C s
Vector 150 Occ=0.000000D+00 E= 3.713892D-01
MO Center= 5.3D-02, -2.5D-01, 1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.559174 1 C py 208 -21.158135 9 N s
266 13.777155 11 N s 237 -13.318919 10 C s
353 7.850261 14 N s 101 7.805255 4 C s
412 -7.597456 18 O s 103 7.523073 4 C py
355 -6.727262 14 N py 209 -5.477464 9 N px
Vector 151 Occ=0.000000D+00 E= 3.746432D-01
MO Center= -4.4D-01, -2.2D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.070233 9 N s 266 -16.036651 11 N s
160 11.331523 6 C px 15 -7.183090 1 C px
211 7.070224 9 N pz 354 -5.777884 14 N px
44 5.673593 2 C px 295 5.374854 12 N s
237 -5.072405 10 C s 296 -4.604969 12 N px
Vector 152 Occ=0.000000D+00 E= 3.790062D-01
MO Center= -1.5D-01, 3.6D-01, 5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 15.078363 4 C py 74 -12.754367 3 C py
132 -8.777239 5 C py 45 8.702829 2 C py
208 -8.739043 9 N s 44 -7.815736 2 C px
161 7.367845 6 C py 297 -6.594936 12 N py
499 6.568409 21 O s 73 6.298299 3 C px
Vector 153 Occ=0.000000D+00 E= 3.837409D-01
MO Center= 7.3D-01, 1.1D+00, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.672680 11 N s 208 -16.766911 9 N s
268 -11.905573 11 N py 211 -9.129837 9 N pz
353 8.688504 14 N s 412 -8.425735 18 O s
295 7.828627 12 N s 470 -7.724239 20 O s
355 -6.725872 14 N py 16 -5.873637 1 C py
Vector 154 Occ=0.000000D+00 E= 3.871991D-01
MO Center= 1.6D-01, 5.6D-03, -1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 27.252533 9 N s 16 -19.665503 1 C py
353 11.586119 14 N s 266 -10.406371 11 N s
295 -10.317814 12 N s 441 -9.236204 19 O s
17 -8.377911 1 C pz 355 7.998699 14 N py
15 -7.920458 1 C px 211 7.340067 9 N pz
Vector 155 Occ=0.000000D+00 E= 3.881469D-01
MO Center= 7.1D-02, 8.1D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.042509 1 C py 237 -17.617972 10 C s
266 -16.985482 11 N s 101 13.118601 4 C s
74 9.647334 3 C py 353 -9.128665 14 N s
209 8.501723 9 N px 44 8.264160 2 C px
72 7.348240 3 C s 14 7.044008 1 C s
Vector 156 Occ=0.000000D+00 E= 4.047849D-01
MO Center= -7.5D-01, 8.2D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 28.100007 12 N s 567 -11.196685 24 O s
44 9.069441 2 C px 538 -8.301543 23 O s
353 -7.890286 14 N s 45 -7.466857 2 C py
267 6.701458 11 N px 17 -6.650373 1 C pz
208 6.563430 9 N s 296 -5.580089 12 N px
Vector 157 Occ=0.000000D+00 E= 4.079360D-01
MO Center= 1.9D-01, 4.6D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 43.863381 11 N s 470 -18.217964 20 O s
208 -17.880889 9 N s 103 -11.602997 4 C py
268 -9.220179 11 N py 237 8.773413 10 C s
209 -6.969594 9 N px 101 -6.567448 4 C s
210 -6.454776 9 N py 16 -6.309990 1 C py
Vector 158 Occ=0.000000D+00 E= 4.111233D-01
MO Center= 6.7D-01, 2.2D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 35.424322 1 C py 266 -26.410351 11 N s
353 25.475450 14 N s 101 18.556361 4 C s
295 17.896877 12 N s 208 -17.002869 9 N s
74 16.487355 3 C py 160 -15.167774 6 C px
132 14.932161 5 C py 44 14.102688 2 C px
Vector 159 Occ=0.000000D+00 E= 4.128896D-01
MO Center= 2.3D-01, -2.6D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 20.952890 6 C px 44 19.240390 2 C px
15 -18.953047 1 C px 17 13.720009 1 C pz
353 -12.061203 14 N s 296 -11.681173 12 N px
354 -11.353293 14 N px 162 -10.151865 6 C pz
46 -10.000751 2 C pz 412 8.343291 18 O s
Vector 160 Occ=0.000000D+00 E= 4.287242D-01
MO Center= 5.8D-01, 2.2D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.155823 9 N s 353 21.149101 14 N s
16 -16.260638 1 C py 237 15.882248 10 C s
161 -12.891607 6 C py 269 12.616820 11 N pz
17 -10.208863 1 C pz 14 -8.822405 1 C s
101 -8.289150 4 C s 45 -7.400646 2 C py
Vector 161 Occ=0.000000D+00 E= 4.374398D-01
MO Center= 7.2D-01, -3.3D-03, -9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.554849 1 C py 266 -22.264259 11 N s
353 14.564712 14 N s 101 13.042468 4 C s
412 -10.629833 18 O s 470 9.524791 20 O s
295 -8.970445 12 N s 268 8.163776 11 N py
209 7.212612 9 N px 324 -6.065225 13 O s
Vector 162 Occ=0.000000D+00 E= 4.402770D-01
MO Center= -3.8D-01, -1.1D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.895973 12 N s 210 11.787691 9 N py
353 11.089715 14 N s 208 10.331701 9 N s
567 -10.162645 24 O s 412 -9.377106 18 O s
268 -8.944376 11 N py 160 -7.585226 6 C px
355 -7.444202 14 N py 269 7.384255 11 N pz
Vector 163 Occ=0.000000D+00 E= 4.520835D-01
MO Center= 1.3D-01, 3.7D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.451620 12 N s 44 11.806040 2 C px
45 -11.783153 2 C py 268 -11.081853 11 N py
470 -10.729736 20 O s 160 8.959195 6 C px
499 8.360103 21 O s 237 7.877963 10 C s
15 -7.619168 1 C px 10 7.297177 1 C s
Vector 164 Occ=0.000000D+00 E= 4.607008D-01
MO Center= -2.3D-01, -3.4D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.502633 11 N s 295 14.776063 12 N s
16 -12.025160 1 C py 353 8.995633 14 N s
211 -7.887041 9 N pz 45 -7.410073 2 C py
441 -7.227609 19 O s 101 -6.975827 4 C s
14 -5.864995 1 C s 17 5.479190 1 C pz
Vector 165 Occ=0.000000D+00 E= 4.634599D-01
MO Center= -6.7D-01, -1.2D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 22.322627 12 N s 210 -12.040156 9 N py
16 11.716506 1 C py 44 10.366059 2 C px
45 -10.082777 2 C py 538 -9.743660 23 O s
208 -8.880537 9 N s 10 -8.600215 1 C s
567 -8.302529 24 O s 268 6.906174 11 N py
Vector 166 Occ=0.000000D+00 E= 4.694277D-01
MO Center= -3.5D-01, -4.8D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.527410 12 N s 266 12.084207 11 N s
538 -11.155774 23 O s 45 -9.526739 2 C py
44 8.537847 2 C px 297 6.989680 12 N py
103 -6.901946 4 C py 74 6.136284 3 C py
68 -5.536589 3 C s 10 -4.728127 1 C s
Vector 167 Occ=0.000000D+00 E= 4.813017D-01
MO Center= 6.3D-01, -6.7D-01, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.085692 11 N s 16 -13.227100 1 C py
353 10.471279 14 N s 101 -9.512187 4 C s
441 -8.532686 19 O s 210 -8.385886 9 N py
269 -8.079136 11 N pz 470 -8.062108 20 O s
237 7.763565 10 C s 499 -7.480111 21 O s
Vector 168 Occ=0.000000D+00 E= 4.827634D-01
MO Center= -2.6D-02, 4.8D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 22.739031 14 N s 441 -11.897754 19 O s
470 -9.036980 20 O s 161 -8.455900 6 C py
499 7.614453 21 O s 268 -6.873552 11 N py
160 -6.702505 6 C px 296 -6.198346 12 N px
15 -5.628570 1 C px 159 -5.171799 6 C s
Vector 169 Occ=0.000000D+00 E= 4.869946D-01
MO Center= -6.4D-02, -4.2D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.303605 11 N s 441 -14.132496 19 O s
353 13.551206 14 N s 470 -10.692899 20 O s
268 -8.402335 11 N py 355 7.554753 14 N py
499 6.492616 21 O s 567 -6.477152 24 O s
161 -5.959585 6 C py 16 -5.542627 1 C py
Vector 170 Occ=0.000000D+00 E= 4.929589D-01
MO Center= 2.8D-01, -4.1D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.697562 1 C py 412 -16.612114 18 O s
353 12.631394 14 N s 160 -12.078854 6 C px
355 -10.997028 14 N py 210 8.648122 9 N py
441 7.943446 19 O s 354 7.495819 14 N px
101 7.219043 4 C s 155 7.121523 6 C s
Vector 171 Occ=0.000000D+00 E= 4.945862D-01
MO Center= -8.0D-01, -1.3D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 23.939969 23 O s 295 -16.926333 12 N s
297 -16.712846 12 N py 412 -11.228457 18 O s
441 10.489266 19 O s 567 -10.276764 24 O s
355 -9.784832 14 N py 44 -9.476550 2 C px
45 9.485546 2 C py 210 -7.500377 9 N py
Vector 172 Occ=0.000000D+00 E= 5.032488D-01
MO Center= -1.0D+00, -3.7D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 16.951333 24 O s 297 13.931766 12 N py
538 -12.303504 23 O s 296 10.099170 12 N px
16 -9.124442 1 C py 353 8.868604 14 N s
44 -8.255599 2 C px 499 -8.012120 21 O s
295 -6.864629 12 N s 237 6.694174 10 C s
center of mass
--------------
x = -0.01699082 y = -0.03953551 z = 0.01626030
moments of inertia (a.u.)
------------------
3929.763266297547 -256.643474012178 454.674430728535
-256.643474012178 3683.480377656641 -504.283583261739
454.674430728535 -504.283583261739 6456.020303164351
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.406917 1.936617 1.936617 -4.280151
1 0 1 0 -2.099248 2.338668 2.338668 -6.776583
1 0 0 1 -1.518358 0.597896 0.597896 -2.714150
2 2 0 0 -90.761772 -832.133665 -832.133665 1573.505558
2 1 1 0 -6.605072 -62.754845 -62.754845 118.904619
2 1 0 1 1.614290 114.189765 114.189765 -226.765240
2 0 2 0 -69.620252 -921.765170 -921.765170 1773.910088
2 0 1 1 -3.895137 -123.049424 -123.049424 242.203712
2 0 0 2 -77.177797 -189.439318 -189.439318 301.700840
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.205422 0.151386 -0.284746 -0.000629 -0.000384 0.000092
2 C -2.505083 -1.128222 0.111473 -0.003025 0.003145 -0.000353
3 C -2.717785 -3.731401 -0.056978 -0.000081 -0.000224 -0.000350
4 C -0.603217 -5.186116 -0.578991 0.001290 -0.001730 -0.000521
5 C 1.704954 -4.003142 -0.964737 0.000913 0.002420 0.000690
6 C 1.884093 -1.397450 -0.849076 0.003777 0.001314 0.000947
7 H -4.520473 -4.618691 0.264110 0.000485 -0.000019 0.000192
8 H 3.382148 -5.076933 -1.400222 -0.000659 -0.000298 -0.000228
9 N -0.022973 2.803658 -0.139275 0.000846 0.000877 0.000492
10 C -1.005803 4.544142 -2.026572 -0.002476 0.000313 0.001058
11 N 1.278393 3.814897 1.862613 0.001219 0.001057 0.000311
12 N -4.872065 0.190956 0.834452 0.003344 -0.001705 0.000128
13 O -0.922432 -7.719982 -0.686807 -0.001866 0.000963 0.000573
14 N 4.425154 -0.380847 -1.463542 -0.003034 -0.000182 0.000679
15 H -2.333153 5.854666 -1.182474 0.001428 -0.000566 -0.000831
16 H -1.947755 3.425088 -3.459121 0.001162 0.000649 0.001352
17 H 0.543282 5.587739 -2.881939 -0.000863 -0.000218 0.000752
18 O 6.115903 -1.933012 -1.743881 -0.001450 0.000720 -0.000748
19 O 4.695170 1.888318 -1.718438 0.001453 -0.003387 0.000793
20 O 2.077782 2.319502 3.445810 -0.001166 -0.001857 -0.001363
21 O 1.491868 6.109549 1.873150 -0.001356 -0.000614 -0.002502
22 H 0.659648 -8.540808 -1.054177 0.000450 0.000985 -0.000183
23 O -4.795409 2.439543 1.325589 -0.000996 -0.002220 -0.001069
24 O -6.792109 -1.091852 0.909291 0.001232 0.000962 0.000088
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.24 |
----------------------------------------
| WALL | 0.03 | 64.51 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -1015.92856623 -9.9D-04 0.00464 0.00108 0.03061 0.10018 2438.2
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 1.40833 -0.00059
2 Stretch 1 6 1.40839 0.00111
3 Stretch 1 9 1.40894 -0.00048
4 Stretch 2 3 1.38501 -0.00061
5 Stretch 2 12 1.48411 -0.00464
6 Stretch 3 4 1.38601 -0.00131
7 Stretch 3 7 1.07672 -0.00039
8 Stretch 4 5 1.38760 -0.00046
9 Stretch 4 13 1.35267 -0.00177
10 Stretch 5 6 1.38348 -0.00151
11 Stretch 5 8 1.07875 -0.00034
12 Stretch 6 14 1.48434 -0.00394
13 Stretch 9 10 1.45472 -0.00122
14 Stretch 9 11 1.37216 -0.00395
15 Stretch 10 15 1.08344 -0.00163
16 Stretch 10 16 1.08342 -0.00184
17 Stretch 10 17 1.08712 -0.00107
18 Stretch 11 20 1.22762 -0.00013
19 Stretch 11 21 1.21953 -0.00075
20 Stretch 12 23 1.21863 -0.00243
21 Stretch 12 24 1.22259 -0.00156
22 Stretch 13 22 0.96300 -0.00002
23 Stretch 14 18 1.22358 -0.00145
24 Stretch 14 19 1.21676 -0.00326
25 Bend 1 2 3 122.60614 0.00010
26 Bend 1 2 12 122.78551 0.00094
27 Bend 1 6 5 122.38421 -0.00044
28 Bend 1 6 14 123.14493 0.00254
29 Bend 1 9 10 124.65845 0.00076
30 Bend 1 9 11 117.71395 -0.00014
31 Bend 2 1 6 115.47763 -0.00065
32 Bend 2 1 9 122.00802 -0.00055
33 Bend 2 3 4 119.97570 0.00032
34 Bend 2 3 7 119.70740 -0.00006
35 Bend 2 12 23 119.08889 0.00059
36 Bend 2 12 24 116.65238 -0.00020
37 Bend 3 2 12 114.57210 -0.00105
38 Bend 3 4 5 119.30181 0.00017
39 Bend 3 4 13 117.26769 -0.00070
40 Bend 4 3 7 120.29995 -0.00026
41 Bend 4 5 6 120.22805 0.00049
42 Bend 4 5 8 121.19855 -0.00056
43 Bend 4 13 22 110.30783 -0.00105
44 Bend 5 4 13 123.43043 0.00053
45 Bend 5 6 14 114.43111 -0.00210
46 Bend 6 1 9 122.51322 0.00119
47 Bend 6 5 8 118.55919 0.00007
48 Bend 6 14 18 116.46697 -0.00092
49 Bend 6 14 19 119.23113 0.00151
50 Bend 9 10 15 110.73227 0.00028
51 Bend 9 10 16 107.38550 -0.00028
52 Bend 9 10 17 109.74812 -0.00006
53 Bend 9 11 20 116.64283 -0.00097
54 Bend 9 11 21 115.99699 -0.00123
55 Bend 10 9 11 117.55142 -0.00061
56 Bend 15 10 16 109.88049 0.00019
57 Bend 15 10 17 109.59408 -0.00026
58 Bend 16 10 17 109.46590 0.00013
59 Bend 18 14 19 124.27486 -0.00059
60 Bend 20 11 21 127.35766 0.00219
61 Bend 23 12 24 124.25708 -0.00039
62 Torsion 1 2 3 4 1.46364 -0.00007
63 Torsion 1 2 3 7 179.97038 -0.00005
64 Torsion 1 2 12 23 -6.63378 0.00038
65 Torsion 1 2 12 24 173.81300 0.00005
66 Torsion 1 6 5 4 1.58336 -0.00013
67 Torsion 1 6 5 8 -179.77132 -0.00015
68 Torsion 1 6 14 18 175.06433 0.00056
69 Torsion 1 6 14 19 -6.74574 0.00044
70 Torsion 1 9 10 15 122.59497 0.00004
71 Torsion 1 9 10 16 2.62645 -0.00017
72 Torsion 1 9 10 17 -116.28277 -0.00013
73 Torsion 1 9 11 20 -3.54010 -0.00002
74 Torsion 1 9 11 21 176.99393 -0.00002
75 Torsion 2 1 6 5 -1.07076 0.00017
76 Torsion 2 1 6 14 176.50747 0.00009
77 Torsion 2 1 9 10 -73.01734 0.00069
78 Torsion 2 1 9 11 110.24267 0.00059
79 Torsion 2 3 4 5 -0.94743 0.00010
80 Torsion 2 3 4 13 179.14424 0.00007
81 Torsion 3 2 1 6 -0.45267 -0.00006
82 Torsion 3 2 1 9 179.16873 -0.00003
83 Torsion 3 2 12 23 171.22710 0.00039
84 Torsion 3 2 12 24 -8.32612 0.00006
85 Torsion 3 4 5 6 -0.53076 -0.00002
86 Torsion 3 4 5 8 -179.13974 -0.00001
87 Torsion 3 4 13 22 -179.83396 -0.00006
88 Torsion 4 3 2 12 -176.40153 -0.00010
89 Torsion 4 5 6 14 -176.18959 -0.00016
90 Torsion 5 4 3 7 -179.44522 0.00008
91 Torsion 5 4 13 22 0.26182 -0.00009
92 Torsion 5 6 1 9 179.30996 0.00015
93 Torsion 5 6 14 18 -7.18184 0.00052
94 Torsion 5 6 14 19 171.00810 0.00040
95 Torsion 6 1 2 12 177.23787 -0.00007
96 Torsion 6 1 9 10 106.57735 0.00071
97 Torsion 6 1 9 11 -70.16264 0.00061
98 Torsion 6 5 4 13 179.37160 0.00001
99 Torsion 7 3 2 12 2.10520 -0.00008
100 Torsion 7 3 4 13 0.64645 0.00005
101 Torsion 8 5 4 13 0.76263 0.00001
102 Torsion 8 5 6 14 2.45573 -0.00018
103 Torsion 9 1 2 12 -3.14073 -0.00005
104 Torsion 9 1 6 14 -3.11182 0.00007
105 Torsion 10 9 11 20 179.48421 -0.00016
106 Torsion 10 9 11 21 0.01825 -0.00016
107 Torsion 11 9 10 15 -60.66021 0.00016
108 Torsion 11 9 10 16 179.37127 -0.00006
109 Torsion 11 9 10 17 60.46206 -0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.42555E-07
Largest S eigenvalue : 4.66076E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.43D-07 3.75D-07 4.37D-07 1.63D-06 3.31D-06 4.66D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 2383.5
Time prior to 1st pass: 2383.5
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9270127680 -2.44D+03 4.85D-04 1.40D-02 2408.5
d= 0,ls=0.0,diis 2 -1015.9288044528 -1.79D-03 1.01D-04 7.55D-04 2429.8
d= 0,ls=0.0,diis 3 -1015.9284865339 3.18D-04 7.53D-05 4.24D-03 2451.2
d= 0,ls=0.0,diis 4 -1015.9288693310 -3.83D-04 1.72D-05 1.60D-04 2472.8
d= 0,ls=0.0,diis 5 -1015.9288829300 -1.36D-05 6.80D-06 2.07D-05 2494.3
d= 0,ls=0.0,diis 6 -1015.9288847106 -1.78D-06 2.48D-06 2.22D-06 2515.8
d= 0,ls=0.0,diis 7 -1015.9288848812 -1.71D-07 1.27D-06 5.64D-07 2537.5
Total DFT energy = -1015.928884881242
One electron energy = -4215.757736063662
Coulomb energy = 1903.958738292994
Exchange-Corr. energy = -127.869040149154
Nuclear repulsion energy = 1423.739153038581
Numeric. integr. density = 132.000001179627
Total iterative time = 154.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023595D+01
MO Center= -5.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565244 10 C s 225 0.452890 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273005D+00
MO Center= -1.7D+00, 2.0D-01, 2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.346819 12 N s 530 0.236947 23 O s
559 0.233778 24 O s 345 0.173594 14 N s
Vector 20 Occ=2.000000D+00 E=-1.272480D+00
MO Center= 1.4D+00, 1.4D-02, -5.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.344420 14 N s 433 0.236992 19 O s
404 0.231935 18 O s 287 -0.178457 12 N s
Vector 21 Occ=2.000000D+00 E=-1.260966D+00
MO Center= 7.7D-01, 2.0D+00, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.398599 11 N s 491 0.249527 21 O s
462 0.237404 20 O s
Vector 22 Occ=2.000000D+00 E=-1.127789D+00
MO Center= -3.3D-01, -3.9D+00, -3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504512 13 O s 320 0.350921 13 O s
312 -0.171347 13 O s
Vector 23 Occ=2.000000D+00 E=-1.099418D+00
MO Center= -9.8D-01, 1.5D-01, 5.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.286286 24 O s 530 -0.283769 23 O s
534 -0.217889 23 O s 563 0.213912 24 O s
404 0.207062 18 O s 433 -0.203555 19 O s
408 0.158535 18 O s 437 -0.158961 19 O s
Vector 24 Occ=2.000000D+00 E=-1.099034D+00
MO Center= 7.4D-01, 4.2D-02, -3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.287494 18 O s 433 -0.285045 19 O s
408 0.211894 18 O s 437 -0.212757 19 O s
530 0.207922 23 O s 559 -0.208052 24 O s
347 -0.160810 14 N py 534 0.153527 23 O s
563 -0.150241 24 O s
Vector 25 Occ=2.000000D+00 E=-1.078010D+00
MO Center= 8.3D-01, 2.1D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 -0.348305 20 O s 491 0.349881 21 O s
466 -0.255903 20 O s 495 0.252743 21 O s
260 0.200956 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016597D+00
MO Center= 1.0D-01, 1.2D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.404033 9 N s 204 0.240569 9 N s
6 0.175790 1 C s 208 -0.160654 9 N s
Vector 27 Occ=2.000000D+00 E=-9.404276D-01
MO Center= -1.5D-01, -8.5D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.214595 2 C s 151 0.214291 6 C s
122 0.185352 5 C s 64 0.183875 3 C s
Vector 28 Occ=2.000000D+00 E=-8.737860D-01
MO Center= -1.8D-01, -7.7D-01, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.261555 2 C s 151 -0.260363 6 C s
122 -0.164129 5 C s 64 0.162918 3 C s
353 0.155206 14 N s
Vector 29 Occ=2.000000D+00 E=-8.336124D-01
MO Center= -2.1D-01, -1.3D+00, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278447 4 C s 6 -0.187115 1 C s
64 0.173949 3 C s 122 0.164968 5 C s
Vector 30 Occ=2.000000D+00 E=-7.745319D-01
MO Center= -5.3D-02, 1.4D+00, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.249447 10 C s 258 -0.204296 11 N s
203 -0.151633 9 N pz
Vector 31 Occ=2.000000D+00 E=-7.700991D-01
MO Center= -2.6D-01, 6.9D-01, -4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.271963 10 C s 6 -0.218920 1 C s
Vector 32 Occ=2.000000D+00 E=-7.533705D-01
MO Center= 1.5D-02, -1.5D+00, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.279556 5 C s 64 -0.256425 3 C s
345 -0.166305 14 N s
Vector 33 Occ=2.000000D+00 E=-6.980781D-01
MO Center= -4.2D-01, -9.5D-01, -1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.214508 4 C s
Vector 34 Occ=2.000000D+00 E=-6.495713D-01
MO Center= -3.2D-01, -6.9D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.169723 12 N s
Vector 35 Occ=2.000000D+00 E=-6.376932D-01
MO Center= 5.3D-01, -3.3D-01, -3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.223922 14 N s 437 -0.184110 19 O s
408 -0.176200 18 O s 433 -0.170949 19 O s
404 -0.165716 18 O s
Vector 36 Occ=2.000000D+00 E=-6.153037D-01
MO Center= -7.4D-01, -9.9D-01, -7.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.194966 1 C py 563 0.190629 24 O s
287 -0.169579 12 N s 559 0.168845 24 O s
534 0.159228 23 O s
Vector 37 Occ=2.000000D+00 E=-5.897271D-01
MO Center= 2.7D-01, -4.3D-01, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.146077 6 C py
Vector 38 Occ=2.000000D+00 E=-5.867966D-01
MO Center= 6.5D-01, 1.4D+00, 8.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.340763 9 N s 466 -0.245530 20 O s
462 -0.225881 20 O s 258 0.222800 11 N s
495 -0.216500 21 O s 266 -0.213983 11 N s
491 -0.196981 21 O s 262 0.157311 11 N s
Vector 39 Occ=2.000000D+00 E=-5.781336D-01
MO Center= 1.7D-01, 8.3D-02, -2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.128284 1 C px 353 0.128279 14 N s
437 -0.122484 19 O s 346 0.119975 14 N px
Vector 40 Occ=2.000000D+00 E=-5.757851D-01
MO Center= -2.3D+00, 1.8D-01, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.314477 12 N pz 286 0.206864 12 N pz
294 0.194482 12 N pz 562 0.166502 24 O pz
533 0.151174 23 O pz
Vector 41 Occ=2.000000D+00 E=-5.734784D-01
MO Center= 2.0D+00, -1.2D-01, -5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.258483 14 N pz 266 0.187699 11 N s
344 0.169565 14 N pz 352 0.165922 14 N pz
407 0.152598 18 O pz
Vector 42 Occ=2.000000D+00 E=-5.642207D-01
MO Center= 1.1D+00, 9.8D-01, 2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.215761 11 N px 408 -0.176219 18 O s
Vector 43 Occ=2.000000D+00 E=-5.586521D-01
MO Center= -1.8D+00, -1.1D+00, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.232722 24 O s 559 0.194799 24 O s
288 0.178261 12 N px 16 0.167331 1 C py
Vector 44 Occ=2.000000D+00 E=-5.534961D-01
MO Center= -4.9D-02, 1.6D+00, 9.3D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.184232 21 O s 491 0.153490 21 O s
260 -0.152153 11 N py
Vector 45 Occ=2.000000D+00 E=-5.488424D-01
MO Center= 5.6D-01, 2.0D-02, -3.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.215940 19 O s 347 -0.184005 14 N py
435 0.175880 19 O py 433 0.169820 19 O s
Vector 46 Occ=2.000000D+00 E=-5.324764D-01
MO Center= 3.9D-01, -1.6D-01, -4.7D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.147748 19 O s
Vector 47 Occ=2.000000D+00 E=-5.144817D-01
MO Center= -3.6D-02, 6.3D-01, 5.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.182369 20 O s 495 -0.173146 21 O s
260 0.151184 11 N py
Vector 48 Occ=2.000000D+00 E=-4.861827D-01
MO Center= -5.4D-01, -3.2D-01, -4.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155491 3 C py
Vector 49 Occ=2.000000D+00 E=-4.789786D-01
MO Center= -3.3D-01, -2.5D+00, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.239564 13 O pz 323 0.207326 13 O pz
96 0.204101 4 C pz 315 0.163293 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.676883D-01
MO Center= -5.1D-02, -7.6D-01, -4.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.150730 10 C px
Vector 51 Occ=2.000000D+00 E=-4.568359D-01
MO Center= -3.5D-01, 8.5D-01, -6.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.176338 10 C px 370 -0.154107 15 H s
Vector 52 Occ=2.000000D+00 E=-4.456721D-01
MO Center= -4.4D-01, 1.8D+00, -1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222840 10 C py 380 -0.219533 16 H s
227 0.159387 10 C py 266 0.151247 11 N s
379 -0.150798 16 H s 235 0.150047 10 C py
Vector 53 Occ=2.000000D+00 E=-4.352259D-01
MO Center= -4.3D-01, -3.1D+00, -3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.252080 13 O px 320 -0.213914 13 O s
321 0.199938 13 O px 98 -0.182215 4 C px
313 0.176696 13 O px 94 -0.170717 4 C px
Vector 54 Occ=2.000000D+00 E=-4.125198D-01
MO Center= -2.6D-01, -1.3D+00, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.229936 13 O pz 323 0.204931 13 O pz
9 -0.172416 1 C pz 266 -0.156901 11 N s
315 0.157114 13 O pz 154 -0.154049 6 C pz
Vector 55 Occ=2.000000D+00 E=-3.590390D-01
MO Center= -3.3D-01, -9.0D-03, -8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.173013 23 O px 405 -0.171560 18 O px
535 0.162485 23 O px 560 0.159659 24 O px
409 -0.151821 18 O px
Vector 56 Occ=2.000000D+00 E=-3.558961D-01
MO Center= -1.0D+00, 4.7D-01, 9.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
562 0.209022 24 O pz 16 -0.193639 1 C py
566 0.190497 24 O pz 434 -0.170313 19 O px
531 -0.170214 23 O px 533 -0.168883 23 O pz
438 -0.160979 19 O px 535 -0.159931 23 O px
537 -0.153065 23 O pz
Vector 57 Occ=2.000000D+00 E=-3.540825D-01
MO Center= 2.6D+00, 3.0D-02, -8.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.302250 19 O pz 407 -0.294708 18 O pz
440 0.275811 19 O pz 411 -0.268709 18 O pz
266 0.208025 11 N s 432 0.207626 19 O pz
403 -0.202567 18 O pz
Vector 58 Occ=2.000000D+00 E=-3.530036D-01
MO Center= -1.7D+00, 4.5D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.263818 23 O pz 537 0.240220 23 O pz
562 -0.187873 24 O pz 529 0.181973 23 O pz
266 -0.173661 11 N s 566 -0.169671 24 O pz
Vector 59 Occ=2.000000D+00 E=-3.454459D-01
MO Center= 7.0D-01, 1.4D+00, 8.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.299199 9 N s 494 0.197714 21 O pz
465 0.182733 20 O pz 498 0.180967 21 O pz
469 0.158053 20 O pz 492 0.153546 21 O px
Vector 60 Occ=2.000000D+00 E=-3.395637D-01
MO Center= 1.1D-01, 3.1D-01, 7.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -0.231666 1 C py 208 0.232286 9 N s
434 0.179880 19 O px 531 -0.174893 23 O px
438 0.172078 19 O px 535 -0.164373 23 O px
Vector 61 Occ=2.000000D+00 E=-3.356794D-01
MO Center= 8.2D-01, -2.1D-01, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.231088 18 O py 410 0.208832 18 O py
561 -0.174334 24 O py 16 -0.167758 1 C py
402 0.161537 18 O py 565 -0.160645 24 O py
405 0.156873 18 O px 409 0.156001 18 O px
434 -0.153308 19 O px
Vector 62 Occ=2.000000D+00 E=-3.334687D-01
MO Center= -1.3D+00, -2.6D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.199030 23 O px 535 0.189863 23 O px
561 0.183283 24 O py 565 0.161384 24 O py
Vector 63 Occ=2.000000D+00 E=-3.257799D-01
MO Center= 9.1D-01, 1.8D+00, 1.2D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.267112 20 O px 492 -0.260767 21 O px
467 0.243584 20 O px 496 -0.235407 21 O px
459 0.183859 20 O px 488 -0.179264 21 O px
Vector 64 Occ=2.000000D+00 E=-3.174614D-01
MO Center= 4.0D-01, 3.7D-01, 6.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.215902 20 O py 468 0.192470 20 O py
494 -0.172747 21 O pz 498 -0.160384 21 O pz
460 0.151351 20 O py
Vector 65 Occ=2.000000D+00 E=-2.984458D-01
MO Center= 2.9D-01, 9.1D-01, 4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.205960 21 O pz 498 0.194544 21 O pz
464 -0.172062 20 O py 201 0.169054 9 N px
205 0.157013 9 N px 468 -0.153436 20 O py
Vector 66 Occ=2.000000D+00 E=-2.831509D-01
MO Center= 1.5D-02, 3.1D-01, 3.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.235455 9 N px 201 0.233976 9 N px
197 0.157782 9 N px
Vector 67 Occ=0.000000D+00 E=-1.379156D-01
MO Center= -1.5D-01, -6.9D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.223005 9 N s 71 -0.211337 3 C pz
129 0.209896 5 C pz 352 -0.198462 14 N pz
294 0.191401 12 N pz 162 -0.189380 6 C pz
133 0.186004 5 C pz 348 -0.173997 14 N pz
67 -0.172007 3 C pz 125 0.167987 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.305557D-01
MO Center= -1.6D-01, -5.0D-03, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.250772 1 C pz 266 -0.248400 11 N s
294 -0.221293 12 N pz 352 -0.218816 14 N pz
290 -0.194778 12 N pz 348 -0.192296 14 N pz
9 0.188525 1 C pz 17 0.183881 1 C pz
566 0.176314 24 O pz 411 0.173905 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.529828D-02
MO Center= 4.4D-01, 1.2D+00, 7.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.375449 1 C py 263 -0.337732 11 N px
259 -0.291632 11 N px 353 -0.262707 14 N s
17 -0.230698 1 C pz 496 0.213046 21 O px
266 -0.211139 11 N s 467 0.203114 20 O px
255 -0.195747 11 N px 100 -0.187429 4 C pz
Vector 70 Occ=0.000000D+00 E=-5.365391D-02
MO Center= 4.6D-02, -4.5D-01, 4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.776341 11 N s 100 -0.357910 4 C pz
208 -0.344568 9 N s 104 -0.276202 4 C pz
17 -0.248890 1 C pz 237 -0.243477 10 C s
96 -0.239936 4 C pz 133 0.240872 5 C pz
13 -0.238087 1 C pz 499 -0.201920 21 O s
Vector 71 Occ=0.000000D+00 E=-4.201994D-02
MO Center= -1.5D-01, -7.3D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.519388 6 C pz 133 -0.435979 5 C pz
46 -0.371673 2 C pz 42 -0.298229 2 C pz
158 0.299636 6 C pz 75 0.294175 3 C pz
294 0.247082 12 N pz 352 -0.246395 14 N pz
129 -0.237194 5 C pz 71 0.225841 3 C pz
Vector 72 Occ=0.000000D+00 E=-3.960157D-02
MO Center= 9.1D-01, -4.5D+00, -7.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.226772 8 H s 518 1.063136 22 H s
131 -0.785704 5 C px 517 0.650221 22 H s
160 0.527135 6 C px 178 0.502645 7 H s
103 0.459831 4 C py 237 -0.441083 10 C s
295 -0.442163 12 N s 97 -0.438866 4 C s
Vector 73 Occ=0.000000D+00 E=-1.515993D-02
MO Center= -1.1D+00, 3.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.157396 10 C s 382 -2.300854 16 H s
353 1.441753 14 N s 178 -1.237179 7 H s
74 -1.057874 3 C py 233 0.995728 10 C s
73 -0.923295 3 C px 103 0.695044 4 C py
44 0.669266 2 C px 15 -0.640345 1 C px
Vector 74 Occ=0.000000D+00 E= 3.947797D-03
MO Center= -3.6D-02, -1.0D+00, -8.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.914924 7 H s 188 -2.861215 8 H s
237 2.789467 10 C s 73 2.725886 3 C px
131 2.197809 5 C px 44 -1.496986 2 C px
16 1.453534 1 C py 295 -1.387263 12 N s
74 1.336571 3 C py 208 -1.308980 9 N s
Vector 75 Occ=0.000000D+00 E= 6.872334D-03
MO Center= -2.1D+00, -1.4D+00, -8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.770302 7 H s 73 2.690386 3 C px
131 1.585994 5 C px 353 1.584780 14 N s
160 -1.547246 6 C px 15 1.514791 1 C px
44 -1.358122 2 C px 237 -1.268029 10 C s
72 -1.232083 3 C s 188 -1.048505 8 H s
Vector 76 Occ=0.000000D+00 E= 1.229344D-02
MO Center= 6.5D-01, -7.6D-01, -1.1D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.112964 10 C s 188 4.043439 8 H s
131 -2.944684 5 C px 160 2.428066 6 C px
518 -1.633481 22 H s 103 -1.446052 4 C py
353 -1.422783 14 N s 15 -1.384477 1 C px
132 1.292687 5 C py 16 -1.227400 1 C py
Vector 77 Occ=0.000000D+00 E= 2.629482D-02
MO Center= -4.2D-01, 8.8D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.372975 16 H s 295 3.298585 12 N s
208 -2.219625 9 N s 372 -2.101452 15 H s
237 1.823625 10 C s 15 1.811357 1 C px
392 -1.564205 17 H s 45 -1.533730 2 C py
17 1.522302 1 C pz 160 -1.426837 6 C px
Vector 78 Occ=0.000000D+00 E= 3.215878D-02
MO Center= -4.3D-01, 5.8D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.442744 2 C px 295 2.974850 12 N s
392 2.769884 17 H s 353 -2.294564 14 N s
16 2.090592 1 C py 160 1.917463 6 C px
178 1.870962 7 H s 45 -1.729858 2 C py
372 -1.545767 15 H s 188 -1.287749 8 H s
Vector 79 Occ=0.000000D+00 E= 3.942515D-02
MO Center= -3.8D-01, -3.6D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.453600 15 H s 16 -1.550378 1 C py
392 -1.402727 17 H s 237 1.393495 10 C s
133 -1.250869 5 C pz 162 1.076383 6 C pz
238 1.069287 10 C px 382 -1.064239 16 H s
295 -1.051583 12 N s 266 1.040516 11 N s
Vector 80 Occ=0.000000D+00 E= 4.994003D-02
MO Center= -3.2D-01, 1.6D-01, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.075775 4 C py 237 3.540870 10 C s
44 -2.815543 2 C px 132 -2.281748 5 C py
353 2.197587 14 N s 372 -2.144840 15 H s
518 2.107628 22 H s 45 2.095271 2 C py
101 -2.050744 4 C s 392 2.053129 17 H s
Vector 81 Occ=0.000000D+00 E= 5.609087D-02
MO Center= 3.0D-01, -1.6D+00, -5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.537316 8 H s 16 4.451842 1 C py
237 -3.741456 10 C s 178 3.193310 7 H s
43 -2.461780 2 C s 132 2.364067 5 C py
159 -2.215367 6 C s 353 1.814124 14 N s
130 -1.625371 5 C s 72 -1.463382 3 C s
Vector 82 Occ=0.000000D+00 E= 5.696483D-02
MO Center= 3.7D-02, -7.5D-01, -1.0D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.294907 6 C px 392 -2.984454 17 H s
237 2.967991 10 C s 15 -2.910955 1 C px
295 2.855616 12 N s 372 2.781282 15 H s
44 2.612548 2 C px 162 -2.513874 6 C pz
16 -2.337907 1 C py 101 -2.110021 4 C s
Vector 83 Occ=0.000000D+00 E= 6.730689D-02
MO Center= 5.9D-02, -1.5D+00, -2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.264249 1 C py 132 3.392473 5 C py
237 -2.738215 10 C s 295 -2.443631 12 N s
518 2.240325 22 H s 46 2.146709 2 C pz
372 -2.086263 15 H s 266 -2.048371 11 N s
15 -1.998419 1 C px 161 -1.906732 6 C py
Vector 84 Occ=0.000000D+00 E= 6.799484D-02
MO Center= -3.6D-01, -1.1D+00, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.112274 1 C py 208 -2.297877 9 N s
237 -2.115890 10 C s 266 -2.057578 11 N s
103 1.834750 4 C py 44 -1.799545 2 C px
240 -1.650559 10 C pz 295 -1.657521 12 N s
45 1.612655 2 C py 160 -1.572467 6 C px
Vector 85 Occ=0.000000D+00 E= 7.683756D-02
MO Center= 1.3D-01, -6.8D-01, -6.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.739815 8 H s 132 3.010036 5 C py
266 -2.731649 11 N s 44 -2.667779 2 C px
295 -2.665981 12 N s 353 2.546981 14 N s
161 -2.512054 6 C py 382 -2.440104 16 H s
392 2.137842 17 H s 178 -2.027336 7 H s
Vector 86 Occ=0.000000D+00 E= 8.198305D-02
MO Center= -5.7D-01, -3.6D-01, -4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.519891 1 C py 353 3.619785 14 N s
160 -3.146938 6 C px 295 -2.807085 12 N s
208 -2.746082 9 N s 210 2.574727 9 N py
15 -2.456218 1 C px 73 -2.305796 3 C px
162 2.236765 6 C pz 161 -2.189713 6 C py
Vector 87 Occ=0.000000D+00 E= 8.805392D-02
MO Center= 1.7D-01, -1.3D+00, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.120618 14 N s 103 -3.625035 4 C py
208 3.539993 9 N s 295 -3.080623 12 N s
441 -2.827341 19 O s 567 2.121027 24 O s
160 -2.014983 6 C px 266 -1.880651 11 N s
412 -1.826691 18 O s 74 1.816318 3 C py
Vector 88 Occ=0.000000D+00 E= 9.264031D-02
MO Center= -5.9D-02, -1.5D+00, -2.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.489996 10 C s 16 -7.403294 1 C py
266 5.890567 11 N s 353 4.647603 14 N s
103 -4.518249 4 C py 101 -3.315301 4 C s
14 -3.016292 1 C s 161 -2.746433 6 C py
210 -2.633190 9 N py 104 2.318738 4 C pz
Vector 89 Occ=0.000000D+00 E= 9.588818D-02
MO Center= -2.2D-01, 9.8D-02, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.345587 10 C s 188 -6.340931 8 H s
382 -4.561510 16 H s 131 4.428571 5 C px
266 -4.213691 11 N s 295 -4.232209 12 N s
103 4.173404 4 C py 208 -3.656728 9 N s
132 -3.128027 5 C py 45 3.083571 2 C py
Vector 90 Occ=0.000000D+00 E= 9.625267D-02
MO Center= -1.2D+00, -6.7D-01, -4.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.593541 10 C s 16 -8.274157 1 C py
15 -6.026648 1 C px 178 -5.739444 7 H s
73 -5.681788 3 C px 74 -4.405288 3 C py
382 -3.651559 16 H s 131 -3.617382 5 C px
101 -3.441543 4 C s 160 3.019705 6 C px
Vector 91 Occ=0.000000D+00 E= 1.036457D-01
MO Center= -4.2D-01, -5.8D-01, -6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.014263 14 N s 266 5.865632 11 N s
160 -4.411156 6 C px 295 -4.082609 12 N s
44 -3.938783 2 C px 208 -3.664398 9 N s
73 3.548813 3 C px 412 -3.371232 18 O s
178 3.133917 7 H s 102 -2.803588 4 C px
Vector 92 Occ=0.000000D+00 E= 1.061039D-01
MO Center= 4.2D-01, -7.7D-01, -8.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.030606 5 C px 188 -5.391342 8 H s
266 4.285078 11 N s 412 4.086588 18 O s
16 -3.925435 1 C py 73 3.851109 3 C px
355 3.751271 14 N py 237 -2.867776 10 C s
15 2.706396 1 C px 102 -2.389617 4 C px
Vector 93 Occ=0.000000D+00 E= 1.102581D-01
MO Center= -1.4D+00, -6.1D-01, -8.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.387340 10 C s 178 6.519823 7 H s
16 6.063466 1 C py 73 5.657425 3 C px
74 4.739595 3 C py 208 -4.322400 9 N s
295 4.034330 12 N s 211 3.332991 9 N pz
266 -3.335090 11 N s 103 -3.180593 4 C py
Vector 94 Occ=0.000000D+00 E= 1.183010D-01
MO Center= -1.3D-02, 2.6D-01, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.013191 9 N s 499 -4.861285 21 O s
268 4.722184 11 N py 188 -3.302876 8 H s
131 2.982042 5 C px 382 -2.913824 16 H s
162 -2.884473 6 C pz 45 2.385542 2 C py
43 1.992489 2 C s 14 1.861334 1 C s
Vector 95 Occ=0.000000D+00 E= 1.192948D-01
MO Center= -1.9D-01, 2.9D-01, -7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.672315 10 C s 131 -4.716900 5 C px
188 4.236121 8 H s 295 -2.928633 12 N s
17 2.816731 1 C pz 14 -2.390650 1 C s
103 2.354161 4 C py 160 2.238351 6 C px
178 2.181765 7 H s 97 -2.115024 4 C s
Vector 96 Occ=0.000000D+00 E= 1.247489D-01
MO Center= 3.7D-01, -8.4D-02, 9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.574902 11 N s 208 -7.048446 9 N s
268 -5.127240 11 N py 353 -4.782621 14 N s
470 -3.814370 20 O s 211 -3.711701 9 N pz
16 -3.385775 1 C py 441 3.094109 19 O s
499 2.978477 21 O s 101 -2.233724 4 C s
Vector 97 Occ=0.000000D+00 E= 1.303944D-01
MO Center= -2.7D-01, 1.8D+00, -7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.951749 11 N s 237 10.902284 10 C s
16 -9.307140 1 C py 208 -8.180936 9 N s
382 7.040521 16 H s 210 -5.500526 9 N py
101 -4.648803 4 C s 240 4.422966 10 C pz
372 -4.328731 15 H s 162 -4.293933 6 C pz
Vector 98 Occ=0.000000D+00 E= 1.338068D-01
MO Center= -4.6D-01, 3.2D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.259120 6 C px 16 -6.133131 1 C py
15 -4.812041 1 C px 178 4.022769 7 H s
101 -3.943798 4 C s 295 -3.843870 12 N s
392 3.727172 17 H s 46 3.569975 2 C pz
75 -2.974468 3 C pz 72 -2.844785 3 C s
Vector 99 Occ=0.000000D+00 E= 1.390216D-01
MO Center= -7.1D-01, 8.3D-01, -4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.051847 1 C py 237 -7.534621 10 C s
101 6.610891 4 C s 295 6.328062 12 N s
160 -5.755802 6 C px 238 -5.555271 10 C px
372 -4.883255 15 H s 266 -4.857689 11 N s
392 4.532699 17 H s 208 -4.482170 9 N s
Vector 100 Occ=0.000000D+00 E= 1.414129D-01
MO Center= -8.0D-01, -9.7D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.231560 1 C py 208 -12.171317 9 N s
295 11.723947 12 N s 44 10.422791 2 C px
101 9.423547 4 C s 353 8.571955 14 N s
45 -6.940641 2 C py 74 6.309421 3 C py
132 6.325676 5 C py 73 -6.054087 3 C px
Vector 101 Occ=0.000000D+00 E= 1.452711D-01
MO Center= -7.7D-02, -2.7D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.628069 1 C py 237 -7.463536 10 C s
15 7.112898 1 C px 160 -6.998580 6 C px
101 6.412214 4 C s 162 6.080189 6 C pz
74 5.915722 3 C py 266 -5.704791 11 N s
17 -5.011348 1 C pz 208 -4.976789 9 N s
Vector 102 Occ=0.000000D+00 E= 1.492544D-01
MO Center= -5.2D-02, -3.7D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.240468 6 C px 15 -9.111801 1 C px
44 7.529977 2 C px 131 -6.808254 5 C px
132 4.912787 5 C py 73 -4.858820 3 C px
353 -4.882663 14 N s 102 4.623236 4 C px
188 4.271679 8 H s 295 4.133952 12 N s
Vector 103 Occ=0.000000D+00 E= 1.518565D-01
MO Center= -2.5D-01, 1.8D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.724128 2 C pz 17 -6.340644 1 C pz
75 -4.179332 3 C pz 268 -3.660157 11 N py
412 3.593411 18 O s 372 -3.526989 15 H s
188 3.396074 8 H s 103 -3.290812 4 C py
355 3.159375 14 N py 499 3.096164 21 O s
Vector 104 Occ=0.000000D+00 E= 1.573418D-01
MO Center= 4.5D-01, -4.5D-02, -5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.248766 14 N s 160 -7.357917 6 C px
103 7.192985 4 C py 266 5.902409 11 N s
74 -4.703834 3 C py 237 -4.449880 10 C s
470 3.845107 20 O s 441 -3.763129 19 O s
132 -3.549250 5 C py 45 3.356443 2 C py
Vector 105 Occ=0.000000D+00 E= 1.611653D-01
MO Center= -9.8D-02, 4.5D-01, -7.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.257378 12 N s 44 8.538860 2 C px
16 8.209859 1 C py 567 -5.203308 24 O s
392 4.688213 17 H s 266 -4.249948 11 N s
73 -4.222612 3 C px 45 -3.817267 2 C py
372 -3.540706 15 H s 132 3.455412 5 C py
Vector 106 Occ=0.000000D+00 E= 1.659133D-01
MO Center= -3.0D-01, -3.6D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.122650 12 N s 353 9.409155 14 N s
412 -6.590814 18 O s 237 6.220847 10 C s
266 5.626268 11 N s 567 -5.560496 24 O s
17 5.095094 1 C pz 46 -5.066883 2 C pz
470 -5.052506 20 O s 160 -4.876455 6 C px
Vector 107 Occ=0.000000D+00 E= 1.676679D-01
MO Center= -2.5D-01, 5.8D-01, -7.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.699120 1 C py 208 -9.114869 9 N s
237 -9.031601 10 C s 353 8.588571 14 N s
441 -7.550655 19 O s 17 6.369078 1 C pz
160 -6.303208 6 C px 46 -5.843988 2 C pz
355 5.837589 14 N py 538 4.909676 23 O s
Vector 108 Occ=0.000000D+00 E= 1.722260D-01
MO Center= -4.0D-02, 2.2D-01, 3.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.273423 9 N s 353 8.366616 14 N s
45 -7.257406 2 C py 266 -7.037631 11 N s
161 -6.775731 6 C py 103 -6.113709 4 C py
74 5.816689 3 C py 470 -5.219911 20 O s
159 -5.180924 6 C s 269 5.014610 11 N pz
Vector 109 Occ=0.000000D+00 E= 1.786260D-01
MO Center= 2.4D-01, -1.4D+00, -8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.232449 4 C py 74 -10.530111 3 C py
16 -8.908805 1 C py 132 -8.415631 5 C py
295 -6.887646 12 N s 45 6.694431 2 C py
188 -6.705724 8 H s 208 6.567890 9 N s
266 -4.746354 11 N s 237 4.464047 10 C s
Vector 110 Occ=0.000000D+00 E= 1.847013D-01
MO Center= -1.9D-01, -5.3D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.375560 6 C px 295 14.207018 12 N s
44 13.656834 2 C px 15 -12.965976 1 C px
16 -12.490475 1 C py 101 -6.760870 4 C s
355 6.743751 14 N py 208 6.660721 9 N s
353 -6.509461 14 N s 237 6.195547 10 C s
Vector 111 Occ=0.000000D+00 E= 1.910772D-01
MO Center= -3.1D-02, 7.4D-02, 2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.304801 12 N s 46 -9.915363 2 C pz
17 9.530743 1 C pz 353 -8.752345 14 N s
44 8.609998 2 C px 45 -8.206822 2 C py
538 -7.753637 23 O s 208 -7.689261 9 N s
162 -7.078428 6 C pz 266 7.029491 11 N s
Vector 112 Occ=0.000000D+00 E= 1.924696D-01
MO Center= -3.0D-01, 6.0D-02, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.610146 12 N s 237 -9.983605 10 C s
353 -9.538998 14 N s 44 7.500441 2 C px
161 6.915654 6 C py 441 6.764908 19 O s
567 -6.230744 24 O s 355 -5.264930 14 N py
16 5.144702 1 C py 160 4.885828 6 C px
Vector 113 Occ=0.000000D+00 E= 1.991357D-01
MO Center= 5.9D-01, 4.6D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.885906 11 N s 208 -14.676397 9 N s
16 -11.491084 1 C py 237 8.631381 10 C s
355 -6.149578 14 N py 441 6.045815 19 O s
268 -5.952416 11 N py 101 -5.920897 4 C s
132 -5.580871 5 C py 161 5.574506 6 C py
Vector 114 Occ=0.000000D+00 E= 2.049496D-01
MO Center= -1.1D+00, -3.5D-01, 7.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.427541 6 C px 538 6.226813 23 O s
15 -5.395104 1 C px 297 -5.390321 12 N py
567 -5.116690 24 O s 353 -4.473703 14 N s
296 -3.796950 12 N px 17 -3.058903 1 C pz
209 2.864802 9 N px 382 -2.791065 16 H s
Vector 115 Occ=0.000000D+00 E= 2.071390D-01
MO Center= 7.2D-02, -6.9D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.828865 14 N s 160 -9.989717 6 C px
162 5.382042 6 C pz 16 5.320289 1 C py
412 -5.004968 18 O s 15 4.924401 1 C px
237 -4.811919 10 C s 103 -4.755717 4 C py
74 4.627839 3 C py 295 4.596359 12 N s
Vector 116 Occ=0.000000D+00 E= 2.172294D-01
MO Center= 8.2D-01, -1.6D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.417555 1 C py 353 -13.612126 14 N s
160 8.124244 6 C px 295 -7.927749 12 N s
208 -7.383024 9 N s 101 7.062729 4 C s
237 -5.998572 10 C s 17 5.965531 1 C pz
14 5.518387 1 C s 72 5.079335 3 C s
Vector 117 Occ=0.000000D+00 E= 2.195979D-01
MO Center= 1.9D-01, -6.1D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.689380 1 C py 237 -12.925494 10 C s
353 -12.651698 14 N s 101 8.415773 4 C s
266 -7.855735 11 N s 17 -5.860184 1 C pz
160 5.862319 6 C px 72 5.829091 3 C s
161 5.492294 6 C py 14 5.297329 1 C s
Vector 118 Occ=0.000000D+00 E= 2.240618D-01
MO Center= 3.7D-01, 3.5D-02, -1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.443666 2 C px 295 10.586033 12 N s
160 10.190158 6 C px 16 9.867815 1 C py
266 -8.962675 11 N s 353 -8.551945 14 N s
46 -6.601949 2 C pz 15 -6.095403 1 C px
237 -5.387756 10 C s 101 5.046031 4 C s
Vector 119 Occ=0.000000D+00 E= 2.282129D-01
MO Center= -2.2D-01, 1.0D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.843067 11 N s 208 -7.938640 9 N s
15 7.487396 1 C px 44 -6.415397 2 C px
17 6.234381 1 C pz 161 6.167070 6 C py
73 5.850186 3 C px 353 -5.592517 14 N s
269 -5.268745 11 N pz 295 -5.003454 12 N s
Vector 120 Occ=0.000000D+00 E= 2.361997D-01
MO Center= -2.1D-01, 3.5D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.186839 12 N s 353 9.204791 14 N s
16 8.980693 1 C py 45 -8.313373 2 C py
44 6.727299 2 C px 161 -6.238652 6 C py
17 -5.348110 1 C pz 441 -5.019962 19 O s
131 4.983518 5 C px 160 -4.908096 6 C px
Vector 121 Occ=0.000000D+00 E= 2.375438D-01
MO Center= -8.3D-02, -6.9D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.339129 1 C px 17 7.610312 1 C pz
44 -6.638792 2 C px 353 -6.024100 14 N s
162 -5.309359 6 C pz 159 5.139732 6 C s
46 -5.072122 2 C pz 178 -5.006701 7 H s
266 4.867414 11 N s 73 -4.447819 3 C px
Vector 122 Occ=0.000000D+00 E= 2.406100D-01
MO Center= -1.1D+00, 1.4D-01, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.412787 2 C px 15 -9.219264 1 C px
16 -7.614490 1 C py 160 6.698937 6 C px
45 -6.638775 2 C py 208 6.525586 9 N s
103 -6.455274 4 C py 210 -6.008195 9 N py
73 -5.208104 3 C px 295 4.598893 12 N s
Vector 123 Occ=0.000000D+00 E= 2.441891D-01
MO Center= -7.2D-01, -1.2D+00, -3.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.561729 3 C py 45 -7.030304 2 C py
103 -6.772009 4 C py 131 5.157047 5 C px
297 4.585559 12 N py 237 4.012558 10 C s
188 -3.939924 8 H s 538 -2.979435 23 O s
187 -2.675966 8 H s 132 -2.297422 5 C py
Vector 124 Occ=0.000000D+00 E= 2.528298D-01
MO Center= -2.1D-01, -9.6D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.313802 1 C py 295 9.819902 12 N s
45 -9.761883 2 C py 74 8.691845 3 C py
103 -8.334509 4 C py 44 8.253834 2 C px
131 8.071592 5 C px 101 7.926554 4 C s
17 -7.507556 1 C pz 160 -7.344923 6 C px
Vector 125 Occ=0.000000D+00 E= 2.607889D-01
MO Center= 1.5D-01, -1.7D-01, 2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.681487 10 C s 353 9.940786 14 N s
17 9.117623 1 C pz 46 -7.110004 2 C pz
161 -7.011141 6 C py 132 6.562447 5 C py
266 -5.932028 11 N s 159 -5.226987 6 C s
43 -4.761149 2 C s 188 4.779406 8 H s
Vector 126 Occ=0.000000D+00 E= 2.627898D-01
MO Center= -8.8D-02, 6.5D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 17.486995 10 C s 16 -10.786016 1 C py
210 -8.085751 9 N py 103 -6.479506 4 C py
233 5.208259 10 C s 266 4.833547 11 N s
101 -4.663801 4 C s 353 -4.512299 14 N s
268 4.223958 11 N py 14 -3.783328 1 C s
Vector 127 Occ=0.000000D+00 E= 2.643353D-01
MO Center= -3.1D-01, -8.5D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.568065 1 C py 237 -14.466068 10 C s
132 9.035362 5 C py 74 8.293149 3 C py
101 7.610806 4 C s 17 7.167766 1 C pz
161 -6.657431 6 C py 353 5.841868 14 N s
355 5.799833 14 N py 103 -5.518302 4 C py
Vector 128 Occ=0.000000D+00 E= 2.701843D-01
MO Center= 8.9D-02, -1.8D-01, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 19.155415 1 C pz 162 -12.678447 6 C pz
46 -12.040558 2 C pz 266 11.098307 11 N s
211 -9.023280 9 N pz 208 -6.487385 9 N s
295 6.202697 12 N s 16 -4.845517 1 C py
297 -4.794778 12 N py 74 -4.575354 3 C py
Vector 129 Occ=0.000000D+00 E= 2.735526D-01
MO Center= -2.3D-01, -7.5D-02, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 15.279630 1 C px 16 11.621555 1 C py
266 -9.309967 11 N s 353 -8.357440 14 N s
17 7.793060 1 C pz 160 -7.097572 6 C px
295 6.720065 12 N s 101 6.551626 4 C s
46 -6.021903 2 C pz 131 5.927387 5 C px
Vector 130 Occ=0.000000D+00 E= 2.778969D-01
MO Center= 3.8D-01, -5.0D-01, -3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.939304 9 N s 16 -8.944527 1 C py
132 -6.844961 5 C py 237 -5.323077 10 C s
161 5.214086 6 C py 355 -4.496555 14 N py
17 -4.379482 1 C pz 46 4.322260 2 C pz
297 -4.310011 12 N py 74 -4.257290 3 C py
Vector 131 Occ=0.000000D+00 E= 2.842856D-01
MO Center= 6.9D-01, -1.2D+00, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.717133 1 C py 353 14.615387 14 N s
161 -12.542883 6 C py 355 10.117540 14 N py
441 -9.810073 19 O s 132 9.012916 5 C py
160 -8.667917 6 C px 131 6.199831 5 C px
297 -6.077340 12 N py 159 -5.421406 6 C s
Vector 132 Occ=0.000000D+00 E= 2.848509D-01
MO Center= -2.3D-02, 5.8D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 30.632088 9 N s 16 -20.171821 1 C py
101 -8.004868 4 C s 233 -7.230372 10 C s
103 -6.352000 4 C py 269 5.723530 11 N pz
297 5.515279 12 N py 266 -5.125447 11 N s
72 -4.919165 3 C s 210 4.942045 9 N py
Vector 133 Occ=0.000000D+00 E= 2.917043D-01
MO Center= -4.6D-01, 2.2D-01, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.641296 1 C py 15 11.873184 1 C px
237 -9.649651 10 C s 295 8.216140 12 N s
160 -7.932912 6 C px 131 5.962451 5 C px
208 -5.446238 9 N s 101 5.208802 4 C s
43 -5.036091 2 C s 353 -4.155847 14 N s
Vector 134 Occ=0.000000D+00 E= 2.950648D-01
MO Center= 6.6D-03, -9.7D-01, 8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.976053 11 N s 208 -13.766292 9 N s
15 -6.745201 1 C px 188 -6.041432 8 H s
211 -5.516983 9 N pz 44 5.360642 2 C px
132 -5.185059 5 C py 43 4.978014 2 C s
131 4.843893 5 C px 74 -4.567343 3 C py
Vector 135 Occ=0.000000D+00 E= 2.976767D-01
MO Center= -4.2D-01, -1.7D+00, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.113437 1 C py 73 -14.599729 3 C px
131 -10.149182 5 C px 132 9.397171 5 C py
102 7.829118 4 C px 188 7.282249 8 H s
161 -6.808489 6 C py 178 -6.815102 7 H s
44 6.408032 2 C px 101 6.374245 4 C s
Vector 136 Occ=0.000000D+00 E= 3.022139D-01
MO Center= -9.9D-02, -9.3D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 17.851316 1 C px 44 -9.221226 2 C px
160 -8.771126 6 C px 297 8.098349 12 N py
324 -7.244461 13 O s 266 -6.961192 11 N s
161 6.820839 6 C py 296 6.643264 12 N px
353 -6.442904 14 N s 73 5.891698 3 C px
Vector 137 Occ=0.000000D+00 E= 3.047571D-01
MO Center= -1.8D-01, -5.1D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.192138 1 C py 208 -12.747490 9 N s
295 11.738547 12 N s 74 8.684711 3 C py
44 8.519215 2 C px 101 8.238855 4 C s
43 -7.995262 2 C s 45 -7.651115 2 C py
132 7.483504 5 C py 159 -6.111818 6 C s
Vector 138 Occ=0.000000D+00 E= 3.124121D-01
MO Center= 1.8D-01, 7.9D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.991077 9 N s 16 -16.775152 1 C py
269 8.419314 11 N pz 160 7.585397 6 C px
266 -7.468358 11 N s 101 -7.242929 4 C s
355 7.097247 14 N py 237 7.051089 10 C s
14 -5.980028 1 C s 210 -5.577967 9 N py
Vector 139 Occ=0.000000D+00 E= 3.199589D-01
MO Center= -5.6D-01, -4.0D-02, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.990632 11 N s 208 -11.784725 9 N s
15 9.275344 1 C px 160 -8.819263 6 C px
295 8.819932 12 N s 296 8.421542 12 N px
74 8.295602 3 C py 297 8.017591 12 N py
353 7.515118 14 N s 538 -7.439109 23 O s
Vector 140 Occ=0.000000D+00 E= 3.271462D-01
MO Center= -6.0D-01, 7.3D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.214631 11 N s 210 -10.426795 9 N py
15 -9.262810 1 C px 237 7.702293 10 C s
160 6.869955 6 C px 353 6.598940 14 N s
17 6.351562 1 C pz 295 -5.433127 12 N s
131 -5.299490 5 C px 269 -4.736138 11 N pz
Vector 141 Occ=0.000000D+00 E= 3.305495D-01
MO Center= -3.8D-01, 6.8D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.742783 12 N s 44 9.313422 2 C px
210 7.784910 9 N py 353 6.579871 14 N s
237 -6.073720 10 C s 10 5.542093 1 C s
15 -4.616994 1 C px 46 -3.949558 2 C pz
208 -3.900736 9 N s 297 3.890653 12 N py
Vector 142 Occ=0.000000D+00 E= 3.318271D-01
MO Center= 1.0D+00, 4.9D-02, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 9.143767 11 N s 15 -8.575105 1 C px
162 -6.931475 6 C pz 44 6.837507 2 C px
160 6.439058 6 C px 211 -5.738080 9 N pz
356 5.199030 14 N pz 354 -5.103406 14 N px
131 -4.982072 5 C px 296 -4.415484 12 N px
Vector 143 Occ=0.000000D+00 E= 3.352976D-01
MO Center= 5.6D-01, 1.3D+00, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.162509 11 N s 16 -20.355657 1 C py
208 -12.256245 9 N s 101 -10.526095 4 C s
211 -9.393152 9 N pz 268 -8.167594 11 N py
269 -6.502431 11 N pz 209 -6.228395 9 N px
267 -5.649678 11 N px 159 5.088619 6 C s
Vector 144 Occ=0.000000D+00 E= 3.373109D-01
MO Center= -1.5D-01, 6.8D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 54.955420 11 N s 16 -39.714662 1 C py
101 -21.461276 4 C s 211 -15.801169 9 N pz
14 -14.950983 1 C s 237 11.920920 10 C s
210 -10.071218 9 N py 44 -9.613498 2 C px
208 -9.507212 9 N s 72 -8.881609 3 C s
Vector 145 Occ=0.000000D+00 E= 3.427084D-01
MO Center= -3.8D-01, -5.2D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.651982 6 C px 16 10.124496 1 C py
266 -7.121604 11 N s 17 6.800152 1 C pz
46 -6.190128 2 C pz 237 -5.974781 10 C s
103 5.731290 4 C py 354 -5.702178 14 N px
15 -5.266568 1 C px 102 5.116521 4 C px
Vector 146 Occ=0.000000D+00 E= 3.461974D-01
MO Center= -2.2D-01, -3.8D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.992917 11 N s 16 -12.972822 1 C py
324 -7.833133 13 O s 210 -7.716858 9 N py
131 -7.381376 5 C px 14 -7.133982 1 C s
101 -7.003782 4 C s 353 6.234087 14 N s
44 -5.942096 2 C px 160 5.426241 6 C px
Vector 147 Occ=0.000000D+00 E= 3.528110D-01
MO Center= -1.3D-01, 3.6D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.058262 9 N py 266 -7.698765 11 N s
14 6.107939 1 C s 208 -6.040672 9 N s
268 -5.858727 11 N py 16 5.809808 1 C py
353 -5.415869 14 N s 324 -5.069185 13 O s
499 5.087904 21 O s 103 -5.011209 4 C py
Vector 148 Occ=0.000000D+00 E= 3.595219D-01
MO Center= 6.3D-03, 4.2D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.745881 9 N s 16 -16.102666 1 C py
266 -11.716135 11 N s 237 11.600885 10 C s
210 9.766736 9 N py 268 -8.617137 11 N py
160 8.273816 6 C px 101 -7.203400 4 C s
269 6.942290 11 N pz 295 -6.848880 12 N s
Vector 149 Occ=0.000000D+00 E= 3.623561D-01
MO Center= -4.8D-01, -1.9D-01, 6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.115335 11 N s 237 11.425527 10 C s
45 -11.186741 2 C py 16 -7.023366 1 C py
74 6.958366 3 C py 103 -6.621148 4 C py
155 6.437454 6 C s 14 -5.877455 1 C s
101 -5.641881 4 C s 209 -5.357850 9 N px
Vector 150 Occ=0.000000D+00 E= 3.709057D-01
MO Center= -6.6D-02, -2.2D-01, 8.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.097224 1 C py 208 -18.993460 9 N s
237 -13.709624 10 C s 266 13.382405 11 N s
353 9.337028 14 N s 101 7.585163 4 C s
412 -7.559812 18 O s 103 6.113337 4 C py
355 -6.112286 14 N py 209 -4.724663 9 N px
Vector 151 Occ=0.000000D+00 E= 3.741218D-01
MO Center= -2.5D-01, -1.7D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.202113 11 N s 208 -17.001734 9 N s
160 -11.713294 6 C px 15 7.178088 1 C px
211 -7.137470 9 N pz 354 5.976704 14 N px
44 -5.687568 2 C px 412 -4.969429 18 O s
209 -4.858731 9 N px 295 -4.729800 12 N s
Vector 152 Occ=0.000000D+00 E= 3.788946D-01
MO Center= -1.2D-01, 4.6D-01, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 15.155800 4 C py 74 -12.017384 3 C py
208 -9.453074 9 N s 132 -8.819207 5 C py
45 8.139545 2 C py 161 7.656913 6 C py
297 -6.827166 12 N py 44 -6.754929 2 C px
499 6.766038 21 O s 73 6.571808 3 C px
Vector 153 Occ=0.000000D+00 E= 3.838014D-01
MO Center= 7.5D-01, 1.1D+00, -2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.029950 11 N s 208 -17.963607 9 N s
268 -12.275575 11 N py 211 -9.121962 9 N pz
470 -8.302891 20 O s 353 8.179330 14 N s
412 -8.181408 18 O s 295 8.079638 12 N s
355 -6.437987 14 N py 354 5.503027 14 N px
Vector 154 Occ=0.000000D+00 E= 3.863119D-01
MO Center= -3.3D-01, 6.5D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.523612 11 N s 237 13.891970 10 C s
16 -13.625640 1 C py 208 -10.774483 9 N s
209 -10.376338 9 N px 211 -9.410265 9 N pz
74 -8.955205 3 C py 101 -8.479486 4 C s
17 8.346313 1 C pz 44 -6.204626 2 C px
Vector 155 Occ=0.000000D+00 E= 3.881235D-01
MO Center= 7.0D-01, 2.3D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 32.254317 1 C py 208 -27.801307 9 N s
353 -14.159823 14 N s 101 13.663477 4 C s
237 -11.698063 10 C s 295 10.772703 12 N s
72 8.201009 3 C s 441 8.027043 19 O s
14 7.672585 1 C s 15 7.514218 1 C px
Vector 156 Occ=0.000000D+00 E= 4.044940D-01
MO Center= -1.1D+00, 6.9D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 30.308345 12 N s 567 -12.269499 24 O s
44 11.349304 2 C px 538 -9.153876 23 O s
45 -8.462223 2 C py 266 -7.329853 11 N s
16 7.199198 1 C py 237 -6.731337 10 C s
17 -6.428493 1 C pz 267 6.320489 11 N px
Vector 157 Occ=0.000000D+00 E= 4.063931D-01
MO Center= 2.3D-01, 4.6D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.680170 11 N s 470 -17.392242 20 O s
208 -16.963923 9 N s 103 -11.766057 4 C py
268 -8.113069 11 N py 237 7.813564 10 C s
45 -7.121997 2 C py 210 -6.919769 9 N py
209 -6.576555 9 N px 101 -5.741520 4 C s
Vector 158 Occ=0.000000D+00 E= 4.107930D-01
MO Center= 1.1D+00, -7.4D-03, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 27.015650 14 N s 16 26.196646 1 C py
160 -24.214605 6 C px 266 -20.600978 11 N s
101 15.101830 4 C s 237 -13.684867 10 C s
132 12.551574 5 C py 15 12.412031 1 C px
208 -12.041137 9 N s 74 11.376495 3 C py
Vector 159 Occ=0.000000D+00 E= 4.114327D-01
MO Center= -1.3D-01, 2.6D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.776519 2 C px 16 20.755719 1 C py
266 -15.746157 11 N s 15 -14.191293 1 C px
208 -13.644901 9 N s 295 13.539111 12 N s
296 -11.015283 12 N px 17 10.735501 1 C pz
101 10.173900 4 C s 74 10.120057 3 C py
Vector 160 Occ=0.000000D+00 E= 4.281853D-01
MO Center= 6.0D-01, 1.4D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.909643 9 N s 353 22.400758 14 N s
16 -16.239467 1 C py 237 15.333245 10 C s
161 -13.147599 6 C py 269 12.508405 11 N pz
17 -11.067445 1 C pz 14 -8.972107 1 C s
101 -8.479757 4 C s 45 -7.095671 2 C py
Vector 161 Occ=0.000000D+00 E= 4.362158D-01
MO Center= 7.4D-01, 2.2D-03, -7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 30.223771 1 C py 266 -21.814935 11 N s
101 14.236521 4 C s 353 14.130313 14 N s
412 -10.505847 18 O s 470 10.035416 20 O s
295 -9.281795 12 N s 268 8.606948 11 N py
209 7.597593 9 N px 208 -7.396625 9 N s
Vector 162 Occ=0.000000D+00 E= 4.403366D-01
MO Center= -3.8D-01, -1.5D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 11.049550 9 N py 295 10.630670 12 N s
353 10.424126 14 N s 567 -9.913560 24 O s
412 -9.256665 18 O s 268 -8.709655 11 N py
208 8.447447 9 N s 160 -7.915346 6 C px
297 -7.741446 12 N py 355 -7.521830 14 N py
Vector 163 Occ=0.000000D+00 E= 4.508716D-01
MO Center= 1.2D-01, 3.7D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.937441 12 N s 45 -11.834166 2 C py
44 11.214584 2 C px 268 -11.149380 11 N py
470 -11.049385 20 O s 237 8.724348 10 C s
160 7.973178 6 C px 10 7.688235 1 C s
499 7.626760 21 O s 412 -7.201059 18 O s
Vector 164 Occ=0.000000D+00 E= 4.609028D-01
MO Center= -2.4D-01, -2.4D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.244433 11 N s 16 -15.058760 1 C py
295 9.162698 12 N s 211 -8.608005 9 N pz
101 -8.553820 4 C s 353 8.039566 14 N s
441 -7.337493 19 O s 14 -5.619284 1 C s
355 4.979166 14 N py 68 -4.926744 3 C s
Vector 165 Occ=0.000000D+00 E= 4.618465D-01
MO Center= -6.5D-01, -2.7D-01, 5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.093210 12 N s 210 -10.844122 9 N py
45 -9.979595 2 C py 44 9.822193 2 C px
538 -9.516922 23 O s 16 9.084157 1 C py
567 -8.774599 24 O s 10 -8.296392 1 C s
208 -7.915936 9 N s 268 6.428510 11 N py
Vector 166 Occ=0.000000D+00 E= 4.684256D-01
MO Center= -4.3D-01, -5.6D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.595470 12 N s 538 -12.334798 23 O s
266 12.154946 11 N s 45 -11.133449 2 C py
44 10.228245 2 C px 297 7.528825 12 N py
103 -7.288340 4 C py 74 6.796938 3 C py
68 -5.994832 3 C s 10 -5.249892 1 C s
Vector 167 Occ=0.000000D+00 E= 4.802699D-01
MO Center= 3.9D-01, -5.2D-01, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.864726 11 N s 353 16.376676 14 N s
441 -10.637836 19 O s 16 -8.742557 1 C py
15 -8.414677 1 C px 210 -8.130190 9 N py
470 -8.118339 20 O s 101 -7.766578 4 C s
237 7.516180 10 C s 161 -5.948904 6 C py
Vector 168 Occ=0.000000D+00 E= 4.821296D-01
MO Center= 1.2D-01, 3.4D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 17.672233 14 N s 441 -10.678683 19 O s
499 10.396265 21 O s 266 -9.853047 11 N s
160 -8.482209 6 C px 16 7.365521 1 C py
268 -7.348018 11 N py 161 -6.994605 6 C py
269 7.003491 11 N pz 470 -6.207674 20 O s
Vector 169 Occ=0.000000D+00 E= 4.870400D-01
MO Center= -1.7D-01, -4.5D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.497044 11 N s 353 14.650553 14 N s
441 -13.532634 19 O s 470 -11.021734 20 O s
16 -8.385157 1 C py 567 -7.138190 24 O s
268 -7.026426 11 N py 538 7.057164 23 O s
355 6.433942 14 N py 101 -6.302460 4 C s
Vector 170 Occ=0.000000D+00 E= 4.925764D-01
MO Center= 1.5D-01, -2.3D-01, -6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.857558 1 C py 412 -15.599774 18 O s
160 -12.156148 6 C px 353 11.866650 14 N s
355 -10.150684 14 N py 210 9.585447 9 N py
101 8.437408 4 C s 295 8.465259 12 N s
155 7.625007 6 C s 354 7.423859 14 N px
Vector 171 Occ=0.000000D+00 E= 4.942884D-01
MO Center= -5.7D-01, -2.8D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 22.361146 23 O s 297 -16.301545 12 N py
295 -14.595159 12 N s 412 -12.759828 18 O s
441 11.203108 19 O s 355 -10.960623 14 N py
567 -10.769192 24 O s 45 8.675559 2 C py
44 -8.063646 2 C px 353 8.047367 14 N s
Vector 172 Occ=0.000000D+00 E= 5.027107D-01
MO Center= -9.5D-01, 1.4D-02, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 16.979457 24 O s 297 14.497859 12 N py
538 -13.762738 23 O s 296 10.812429 12 N px
499 -10.409014 21 O s 16 -8.248655 1 C py
353 8.037962 14 N s 44 -7.982351 2 C px
266 7.861168 11 N s 237 6.980527 10 C s
center of mass
--------------
x = -0.02576675 y = -0.03544612 z = 0.02203080
moments of inertia (a.u.)
------------------
3951.097163634526 -269.017390894846 465.291614645904
-269.017390894846 3693.819917308431 -508.331227662968
465.291614645904 -508.331227662968 6447.875686625069
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.387958 2.472557 2.472557 -5.333071
1 0 1 0 -2.113154 2.082002 2.082002 -6.277159
1 0 0 1 -1.542813 0.236903 0.236903 -2.016619
2 2 0 0 -90.457037 -829.575844 -829.575844 1568.694651
2 1 1 0 -6.646629 -66.067430 -66.067430 125.488231
2 1 0 1 1.591426 116.934317 116.934317 -232.277209
2 0 2 0 -69.793527 -922.070946 -922.070946 1774.348366
2 0 1 1 -3.947468 -123.998884 -123.998884 244.050300
2 0 0 2 -77.339363 -194.622586 -194.622586 311.905808
Line search:
step= 1.00 grad=-8.1D-04 hess= 4.9D-04 energy= -1015.928885 mode=downhill
new step= 0.83 predicted energy= -1015.928900
--------
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 -0.11310124 0.07762430 -0.15006709
2 C 6.0000 -1.32808887 -0.60157934 0.06112701
3 C 6.0000 -1.44223238 -1.97833808 -0.02858488
4 C 6.0000 -0.32165242 -2.74878339 -0.30571343
5 C 6.0000 0.89915497 -2.12198258 -0.51275707
6 C 6.0000 0.98840898 -0.74259614 -0.45293318
7 H 1.0000 -2.39750821 -2.44520271 0.14260091
8 H 1.0000 1.79116271 -2.68324907 -0.74485380
9 N 7.0000 -0.00964717 1.48019763 -0.07267868
10 C 6.0000 -0.51282535 2.39925554 -1.08417242
11 N 7.0000 0.67177205 2.01539284 0.99932298
12 N 7.0000 -2.58605398 0.10342067 0.45068368
13 O 8.0000 -0.48536610 -4.09367842 -0.36238123
14 N 7.0000 2.33290049 -0.18592538 -0.78717480
15 H 1.0000 -1.22014879 3.09582152 -0.64771565
16 H 1.0000 -1.00566780 1.80298200 -1.84495153
17 H 1.0000 0.31554308 2.94442070 -1.53037489
18 O 8.0000 3.24039627 -0.99412206 -0.92942163
19 O 8.0000 2.44978824 1.01843857 -0.93010497
20 O 8.0000 1.08328447 1.22908542 1.84703320
21 O 8.0000 0.79666840 3.22829021 1.01374044
22 H 1.0000 0.35541975 -4.52247475 -0.55662676
23 O 8.0000 -2.53764332 1.29246919 0.71742053
24 O 8.0000 -3.60266378 -0.57467031 0.48851963
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.0421815202
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-5.1489438593 -6.3645957400 -2.1372953820
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.42160E-07
Largest S eigenvalue : 4.63512E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.42D-07 3.77D-07 4.37D-07 1.63D-06 3.30D-06 4.64D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 2539.9
Time prior to 1st pass: 2539.9
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9288430068 -2.44D+03 8.47D-05 4.18D-04 2565.1
d= 0,ls=0.0,diis 2 -1015.9288965503 -5.35D-05 1.83D-05 2.58D-05 2586.7
d= 0,ls=0.0,diis 3 -1015.9288854287 1.11D-05 1.39D-05 1.47D-04 2608.2
d= 0,ls=0.0,diis 4 -1015.9288987195 -1.33D-05 3.17D-06 5.29D-06 2629.8
d= 0,ls=0.0,diis 5 -1015.9288991675 -4.48D-07 1.24D-06 6.59D-07 2651.3
Total DFT energy = -1015.928899167454
One electron energy = -4216.357264585505
Coulomb energy = 1904.259243629122
Exchange-Corr. energy = -127.873059731247
Nuclear repulsion energy = 1424.042181520175
Numeric. integr. density = 132.000004480090
Total iterative time = 111.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023586D+01
MO Center= -5.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565243 10 C s 225 0.452889 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273195D+00
MO Center= -1.7D+00, 2.1D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.348568 12 N s 530 0.238167 23 O s
559 0.234733 24 O s 345 0.170041 14 N s
Vector 20 Occ=2.000000D+00 E=-1.272660D+00
MO Center= 1.5D+00, 1.0D-02, -5.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.346115 14 N s 433 0.238325 19 O s
404 0.232725 18 O s 287 -0.174971 12 N s
Vector 21 Occ=2.000000D+00 E=-1.261173D+00
MO Center= 7.7D-01, 2.0D+00, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.398712 11 N s 491 0.249243 21 O s
462 0.237043 20 O s
Vector 22 Occ=2.000000D+00 E=-1.128066D+00
MO Center= -3.3D-01, -3.9D+00, -3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504454 13 O s 320 0.350981 13 O s
312 -0.171338 13 O s
Vector 23 Occ=2.000000D+00 E=-1.099369D+00
MO Center= -1.3D+00, 1.7D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.300690 24 O s 530 -0.297969 23 O s
534 -0.228526 23 O s 563 0.224396 24 O s
404 0.185634 18 O s 433 -0.182200 19 O s
289 -0.156642 12 N py
Vector 24 Occ=2.000000D+00 E=-1.098965D+00
MO Center= 1.1D+00, 1.7D-02, -4.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.301813 18 O s 433 -0.298926 19 O s
408 0.223035 18 O s 437 -0.223737 19 O s
530 0.186630 23 O s 559 -0.186717 24 O s
347 -0.169113 14 N py
Vector 25 Occ=2.000000D+00 E=-1.078383D+00
MO Center= 8.3D-01, 2.1D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 -0.348233 20 O s 491 0.349662 21 O s
466 -0.256045 20 O s 495 0.252780 21 O s
260 0.200966 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016795D+00
MO Center= 1.0D-01, 1.2D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.404014 9 N s 204 0.240376 9 N s
6 0.175485 1 C s 208 -0.160332 9 N s
Vector 27 Occ=2.000000D+00 E=-9.405529D-01
MO Center= -1.5D-01, -8.4D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.214834 2 C s 151 0.214332 6 C s
122 0.185142 5 C s 64 0.183704 3 C s
Vector 28 Occ=2.000000D+00 E=-8.742192D-01
MO Center= -1.8D-01, -7.7D-01, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.261415 2 C s 151 -0.260309 6 C s
122 -0.163675 5 C s 64 0.162056 3 C s
353 0.155367 14 N s
Vector 29 Occ=2.000000D+00 E=-8.337764D-01
MO Center= -2.1D-01, -1.3D+00, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278640 4 C s 6 -0.186156 1 C s
64 0.174430 3 C s 122 0.164664 5 C s
Vector 30 Occ=2.000000D+00 E=-7.748352D-01
MO Center= -5.3D-02, 1.3D+00, -9.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.240597 10 C s 258 -0.202949 11 N s
Vector 31 Occ=2.000000D+00 E=-7.704628D-01
MO Center= -2.6D-01, 7.5D-01, -4.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.279725 10 C s 6 -0.215548 1 C s
Vector 32 Occ=2.000000D+00 E=-7.535460D-01
MO Center= 1.5D-02, -1.5D+00, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280131 5 C s 64 -0.256538 3 C s
345 -0.165841 14 N s
Vector 33 Occ=2.000000D+00 E=-6.981811D-01
MO Center= -4.2D-01, -9.5D-01, -1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.214342 4 C s
Vector 34 Occ=2.000000D+00 E=-6.496067D-01
MO Center= -3.1D-01, -6.9D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.169221 12 N s
Vector 35 Occ=2.000000D+00 E=-6.376033D-01
MO Center= 5.3D-01, -3.3D-01, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.223692 14 N s 437 -0.183907 19 O s
408 -0.175894 18 O s 433 -0.170777 19 O s
404 -0.165377 18 O s
Vector 36 Occ=2.000000D+00 E=-6.153589D-01
MO Center= -7.4D-01, -9.9D-01, -7.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.193149 1 C py 563 0.190600 24 O s
287 -0.169694 12 N s 559 0.168759 24 O s
534 0.159236 23 O s
Vector 37 Occ=2.000000D+00 E=-5.897908D-01
MO Center= 2.6D-01, -4.2D-01, -1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.145423 6 C py 534 0.131794 23 O s
Vector 38 Occ=2.000000D+00 E=-5.869971D-01
MO Center= 6.6D-01, 1.4D+00, 8.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.339305 9 N s 466 -0.245878 20 O s
462 -0.226337 20 O s 258 0.223253 11 N s
495 -0.216434 21 O s 266 -0.214303 11 N s
491 -0.197002 21 O s 262 0.157958 11 N s
Vector 39 Occ=2.000000D+00 E=-5.782637D-01
MO Center= 1.8D-01, 7.9D-02, -3.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.128344 1 C px 353 0.127468 14 N s
437 -0.122574 19 O s 346 0.119719 14 N px
Vector 40 Occ=2.000000D+00 E=-5.759651D-01
MO Center= -2.3D+00, 1.8D-01, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.314516 12 N pz 286 0.206877 12 N pz
294 0.194475 12 N pz 562 0.166307 24 O pz
533 0.151232 23 O pz
Vector 41 Occ=2.000000D+00 E=-5.735961D-01
MO Center= 2.0D+00, -1.3D-01, -5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.258702 14 N pz 266 0.187269 11 N s
344 0.169690 14 N pz 352 0.166044 14 N pz
407 0.152553 18 O pz
Vector 42 Occ=2.000000D+00 E=-5.643879D-01
MO Center= 1.1D+00, 9.8D-01, 2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.215492 11 N px 408 -0.176027 18 O s
Vector 43 Occ=2.000000D+00 E=-5.586870D-01
MO Center= -1.8D+00, -1.1D+00, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.232928 24 O s 559 0.194981 24 O s
288 0.178084 12 N px 16 0.167005 1 C py
Vector 44 Occ=2.000000D+00 E=-5.536608D-01
MO Center= -3.3D-02, 1.6D+00, 8.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.184829 21 O s 491 0.154049 21 O s
260 -0.152839 11 N py
Vector 45 Occ=2.000000D+00 E=-5.488113D-01
MO Center= 5.5D-01, -3.8D-03, -3.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.216055 19 O s 347 -0.183952 14 N py
435 0.175981 19 O py 433 0.169900 19 O s
Vector 46 Occ=2.000000D+00 E=-5.324174D-01
MO Center= 4.0D-01, -1.7D-01, -1.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.148442 19 O s
Vector 47 Occ=2.000000D+00 E=-5.145109D-01
MO Center= -3.5D-02, 6.4D-01, 5.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.182336 20 O s 495 -0.173188 21 O s
260 0.151234 11 N py 493 -0.150148 21 O py
Vector 48 Occ=2.000000D+00 E=-4.861596D-01
MO Center= -5.5D-01, -3.2D-01, -4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155758 3 C py
Vector 49 Occ=2.000000D+00 E=-4.790839D-01
MO Center= -3.3D-01, -2.5D+00, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.240008 13 O pz 323 0.207680 13 O pz
96 0.204178 4 C pz 315 0.163588 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.676216D-01
MO Center= -5.1D-02, -7.6D-01, -4.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.150433 10 C px
Vector 51 Occ=2.000000D+00 E=-4.567990D-01
MO Center= -3.6D-01, 8.5D-01, -6.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.175962 10 C px 370 -0.154153 15 H s
Vector 52 Occ=2.000000D+00 E=-4.456925D-01
MO Center= -4.4D-01, 1.8D+00, -1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222899 10 C py 380 -0.219468 16 H s
227 0.159429 10 C py 266 0.151617 11 N s
235 0.150202 10 C py 379 -0.150842 16 H s
Vector 53 Occ=2.000000D+00 E=-4.351789D-01
MO Center= -4.3D-01, -3.1D+00, -3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.251865 13 O px 320 -0.213709 13 O s
321 0.199808 13 O px 98 -0.182816 4 C px
313 0.176549 13 O px 94 -0.171217 4 C px
Vector 54 Occ=2.000000D+00 E=-4.125720D-01
MO Center= -2.6D-01, -1.3D+00, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.229573 13 O pz 323 0.204592 13 O pz
9 -0.172710 1 C pz 266 -0.156369 11 N s
315 0.156860 13 O pz 154 -0.154137 6 C pz
Vector 55 Occ=2.000000D+00 E=-3.590793D-01
MO Center= -3.8D-01, -5.6D-03, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.175367 23 O px 405 -0.170348 18 O px
535 0.164650 23 O px 560 0.160582 24 O px
409 -0.150745 18 O px
Vector 56 Occ=2.000000D+00 E=-3.559049D-01
MO Center= -9.3D-01, 4.7D-01, 8.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
562 0.206012 24 O pz 16 -0.189697 1 C py
566 0.187793 24 O pz 434 -0.174611 19 O px
531 -0.170322 23 O px 438 -0.164834 19 O px
533 -0.165520 23 O pz 535 -0.160088 23 O px
160 0.150425 6 C px
Vector 57 Occ=2.000000D+00 E=-3.539693D-01
MO Center= 2.6D+00, 2.6D-02, -8.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.303540 19 O pz 407 -0.294508 18 O pz
440 0.277001 19 O pz 411 -0.268590 18 O pz
266 0.213322 11 N s 432 0.208520 19 O pz
403 -0.202428 18 O pz
Vector 58 Occ=2.000000D+00 E=-3.529688D-01
MO Center= -1.7D+00, 4.5D-01, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.266839 23 O pz 537 0.242972 23 O pz
562 -0.192148 24 O pz 529 0.184033 23 O pz
566 -0.173601 24 O pz 266 -0.169749 11 N s
Vector 59 Occ=2.000000D+00 E=-3.453585D-01
MO Center= 7.0D-01, 1.4D+00, 8.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.300548 9 N s 494 0.197044 21 O pz
465 0.183417 20 O pz 498 0.180438 21 O pz
469 0.158778 20 O pz 492 0.154856 21 O px
Vector 60 Occ=2.000000D+00 E=-3.394007D-01
MO Center= 6.3D-02, 2.9D-01, 8.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.233803 1 C py 208 -0.229522 9 N s
434 -0.176145 19 O px 531 0.174122 23 O px
438 -0.168449 19 O px 535 0.163692 23 O px
Vector 61 Occ=2.000000D+00 E=-3.355076D-01
MO Center= 9.4D-01, -1.9D-01, -3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.233967 18 O py 410 0.211301 18 O py
561 -0.167135 24 O py 16 -0.165997 1 C py
402 0.163569 18 O py 405 0.158433 18 O px
409 0.157691 18 O px 434 -0.157908 19 O px
565 -0.154290 24 O py 438 -0.153522 19 O px
Vector 62 Occ=2.000000D+00 E=-3.334005D-01
MO Center= -1.4D+00, -2.4D-01, 1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.201194 23 O px 535 0.191963 23 O px
561 0.187704 24 O py 565 0.165449 24 O py
297 -0.151509 12 N py
Vector 63 Occ=2.000000D+00 E=-3.258838D-01
MO Center= 9.2D-01, 1.8D+00, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.266144 20 O px 492 -0.259507 21 O px
467 0.242715 20 O px 496 -0.234283 21 O px
459 0.183186 20 O px 488 -0.178410 21 O px
Vector 64 Occ=2.000000D+00 E=-3.176675D-01
MO Center= 4.0D-01, 3.8D-01, 6.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.215887 20 O py 468 0.192413 20 O py
494 -0.173448 21 O pz 498 -0.160949 21 O pz
460 0.151371 20 O py
Vector 65 Occ=2.000000D+00 E=-2.986564D-01
MO Center= 2.9D-01, 9.2D-01, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.205136 21 O pz 498 0.193733 21 O pz
201 0.170380 9 N px 464 -0.171102 20 O py
205 0.158176 9 N px 468 -0.152559 20 O py
Vector 66 Occ=2.000000D+00 E=-2.831760D-01
MO Center= 1.2D-02, 2.9D-01, 2.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.233622 9 N px 201 0.232093 9 N px
197 0.156489 9 N px
Vector 67 Occ=0.000000D+00 E=-1.380000D-01
MO Center= -1.6D-01, -6.9D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.223657 9 N s 71 -0.211621 3 C pz
129 0.210233 5 C pz 352 -0.197510 14 N pz
294 0.191807 12 N pz 162 -0.189288 6 C pz
133 0.186219 5 C pz 348 -0.173290 14 N pz
67 -0.172260 3 C pz 125 0.168335 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.306317D-01
MO Center= -1.5D-01, -6.0D-03, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.251177 1 C pz 266 -0.248050 11 N s
294 -0.220540 12 N pz 352 -0.218837 14 N pz
290 -0.194207 12 N pz 348 -0.192411 14 N pz
9 0.188990 1 C pz 17 0.183835 1 C pz
566 0.175875 24 O pz 411 0.174095 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.526534D-02
MO Center= 4.5D-01, 1.2D+00, 7.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.372535 1 C py 263 -0.337950 11 N px
259 -0.291751 11 N px 353 -0.257311 14 N s
17 -0.229645 1 C pz 266 -0.215071 11 N s
496 0.213120 21 O px 467 0.203196 20 O px
255 -0.195813 11 N px 265 0.189630 11 N pz
Vector 70 Occ=0.000000D+00 E=-5.343113D-02
MO Center= 4.2D-02, -4.6D-01, 4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.779070 11 N s 100 -0.359205 4 C pz
208 -0.347304 9 N s 104 -0.277205 4 C pz
17 -0.250454 1 C pz 237 -0.244970 10 C s
133 0.242284 5 C pz 96 -0.240573 4 C pz
13 -0.238867 1 C pz 499 -0.201348 21 O s
Vector 71 Occ=0.000000D+00 E=-4.177171D-02
MO Center= -1.5D-01, -7.3D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.521373 6 C pz 133 -0.437218 5 C pz
46 -0.373818 2 C pz 42 -0.298538 2 C pz
158 0.299932 6 C pz 75 0.295677 3 C pz
294 0.247342 12 N pz 352 -0.246825 14 N pz
129 -0.237212 5 C pz 71 0.225714 3 C pz
Vector 72 Occ=0.000000D+00 E=-3.959170D-02
MO Center= 9.0D-01, -4.5D+00, -7.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.225765 8 H s 518 1.063398 22 H s
131 -0.784867 5 C px 517 0.650114 22 H s
160 0.526741 6 C px 178 0.503155 7 H s
103 0.460421 4 C py 237 -0.442707 10 C s
295 -0.441581 12 N s 97 -0.439234 4 C s
Vector 73 Occ=0.000000D+00 E=-1.515468D-02
MO Center= -1.1D+00, 3.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.163238 10 C s 382 -2.299159 16 H s
353 1.445616 14 N s 178 -1.239370 7 H s
74 -1.063867 3 C py 233 0.994614 10 C s
73 -0.923614 3 C px 103 0.697658 4 C py
44 0.665837 2 C px 15 -0.642461 1 C px
Vector 74 Occ=0.000000D+00 E= 4.052240D-03
MO Center= -1.2D-01, -1.1D+00, -8.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.060096 7 H s 188 -2.876353 8 H s
73 2.826837 3 C px 237 2.788842 10 C s
131 2.238675 5 C px 44 -1.554037 2 C px
16 1.432663 1 C py 74 1.378106 3 C py
295 -1.377317 12 N s 15 1.308450 1 C px
Vector 75 Occ=0.000000D+00 E= 7.097045D-03
MO Center= -2.0D+00, -1.3D+00, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.658101 7 H s 73 2.593210 3 C px
353 1.629776 14 N s 131 1.538570 5 C px
160 -1.544622 6 C px 15 1.485678 1 C px
237 -1.467822 10 C s 44 -1.303908 2 C px
72 -1.222672 3 C s 188 -0.981581 8 H s
Vector 76 Occ=0.000000D+00 E= 1.234884D-02
MO Center= 6.6D-01, -8.3D-01, -1.1D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.071562 10 C s 188 4.064626 8 H s
131 -2.947552 5 C px 160 2.424038 6 C px
518 -1.643761 22 H s 103 -1.448620 4 C py
353 -1.406205 14 N s 15 -1.384037 1 C px
132 1.294332 5 C py 16 -1.237933 1 C py
Vector 77 Occ=0.000000D+00 E= 2.630393D-02
MO Center= -4.2D-01, 8.7D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.379883 16 H s 295 3.317453 12 N s
208 -2.208397 9 N s 372 -2.094512 15 H s
15 1.827559 1 C px 237 1.807569 10 C s
392 -1.568651 17 H s 45 -1.537739 2 C py
17 1.519644 1 C pz 160 -1.441606 6 C px
Vector 78 Occ=0.000000D+00 E= 3.216183D-02
MO Center= -4.4D-01, 5.9D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.448163 2 C px 295 2.991819 12 N s
392 2.772285 17 H s 353 -2.287623 14 N s
16 2.083334 1 C py 160 1.917767 6 C px
178 1.878216 7 H s 45 -1.736627 2 C py
372 -1.557850 15 H s 188 -1.285857 8 H s
Vector 79 Occ=0.000000D+00 E= 3.950145D-02
MO Center= -3.8D-01, -3.6D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.466633 15 H s 16 -1.560616 1 C py
392 -1.405986 17 H s 237 1.395385 10 C s
133 -1.245407 5 C pz 382 -1.081008 16 H s
238 1.071860 10 C px 162 1.066226 6 C pz
295 -1.067757 12 N s 266 1.036653 11 N s
Vector 80 Occ=0.000000D+00 E= 4.995680D-02
MO Center= -3.2D-01, 1.5D-01, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.092622 4 C py 237 3.595823 10 C s
44 -2.818218 2 C px 132 -2.294616 5 C py
353 2.201156 14 N s 45 2.114169 2 C py
372 -2.119174 15 H s 518 2.114747 22 H s
16 -2.090717 1 C py 101 -2.080776 4 C s
Vector 81 Occ=0.000000D+00 E= 5.638724D-02
MO Center= 3.2D-01, -1.7D+00, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.545388 8 H s 16 4.360456 1 C py
237 -3.556853 10 C s 178 3.216386 7 H s
132 2.508827 5 C py 43 -2.463921 2 C s
159 -2.329352 6 C s 353 1.737073 14 N s
130 -1.690490 5 C s 72 -1.560268 3 C s
Vector 82 Occ=0.000000D+00 E= 5.698575D-02
MO Center= 3.4D-02, -6.2D-01, -1.0D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.389275 6 C px 237 3.218027 10 C s
392 -3.019022 17 H s 15 -2.902389 1 C px
295 2.791228 12 N s 372 2.770468 15 H s
16 -2.666876 1 C py 162 -2.568342 6 C pz
44 2.546027 2 C px 101 -2.130713 4 C s
Vector 83 Occ=0.000000D+00 E= 6.735371D-02
MO Center= 5.8D-02, -1.5D+00, -2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.240631 1 C py 132 3.365459 5 C py
237 -2.711147 10 C s 295 -2.442366 12 N s
518 2.246010 22 H s 46 2.145918 2 C pz
372 -2.094330 15 H s 266 -2.072996 11 N s
15 -1.985658 1 C px 161 -1.898047 6 C py
Vector 84 Occ=0.000000D+00 E= 6.803722D-02
MO Center= -3.5D-01, -1.1D+00, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.119384 1 C py 208 -2.300281 9 N s
237 -2.139493 10 C s 266 -2.048670 11 N s
103 1.827656 4 C py 44 -1.802696 2 C px
240 -1.661625 10 C pz 295 -1.667170 12 N s
45 1.611339 2 C py 160 -1.576280 6 C px
Vector 85 Occ=0.000000D+00 E= 7.692634D-02
MO Center= 1.2D-01, -6.8D-01, -6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.728841 8 H s 132 2.999045 5 C py
266 -2.723321 11 N s 44 -2.687574 2 C px
295 -2.657179 12 N s 353 2.534106 14 N s
161 -2.515140 6 C py 382 -2.427761 16 H s
392 2.137052 17 H s 178 -2.045480 7 H s
Vector 86 Occ=0.000000D+00 E= 8.206698D-02
MO Center= -5.9D-01, -3.7D-01, -4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.442849 1 C py 353 3.677033 14 N s
160 -3.121721 6 C px 295 -2.829658 12 N s
208 -2.730253 9 N s 210 2.563862 9 N py
15 -2.511073 1 C px 73 -2.328383 3 C px
161 -2.219672 6 C py 162 2.228172 6 C pz
Vector 87 Occ=0.000000D+00 E= 8.817672D-02
MO Center= 1.8D-01, -1.3D+00, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.083047 14 N s 103 -3.682698 4 C py
208 3.606945 9 N s 295 -2.985563 12 N s
441 -2.831247 19 O s 567 2.086325 24 O s
160 -1.981163 6 C px 266 -1.914443 11 N s
74 1.817742 3 C py 412 -1.803913 18 O s
Vector 88 Occ=0.000000D+00 E= 9.276041D-02
MO Center= -6.1D-02, -1.5D+00, -1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.599507 10 C s 16 -7.433392 1 C py
266 5.904873 11 N s 353 4.659521 14 N s
103 -4.538655 4 C py 101 -3.308496 4 C s
14 -3.029527 1 C s 161 -2.751793 6 C py
210 -2.644414 9 N py 104 2.316517 4 C pz
Vector 89 Occ=0.000000D+00 E= 9.600117D-02
MO Center= -3.1D-01, 2.1D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.188131 10 C s 188 -6.029935 8 H s
382 -4.870328 16 H s 295 -4.203746 12 N s
131 4.079890 5 C px 266 -4.067863 11 N s
103 3.976285 4 C py 208 -3.455104 9 N s
45 3.194550 2 C py 132 -3.099392 5 C py
Vector 90 Occ=0.000000D+00 E= 9.636287D-02
MO Center= -1.1D+00, -7.6D-01, -4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.812470 10 C s 16 -8.172181 1 C py
15 -5.979846 1 C px 73 -5.746524 3 C px
178 -5.698377 7 H s 74 -4.181166 3 C py
131 -3.965559 5 C px 188 3.518068 8 H s
101 -3.413280 4 C s 382 -3.234789 16 H s
Vector 91 Occ=0.000000D+00 E= 1.037312D-01
MO Center= -4.3D-01, -6.2D-01, -6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.047410 14 N s 266 5.742025 11 N s
160 -4.484180 6 C px 295 -4.175631 12 N s
44 -3.983670 2 C px 73 3.699731 3 C px
208 -3.711446 9 N s 412 -3.438020 18 O s
178 3.282194 7 H s 102 -2.846017 4 C px
Vector 92 Occ=0.000000D+00 E= 1.061945D-01
MO Center= 4.2D-01, -8.1D-01, -8.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.138585 5 C px 188 -5.448002 8 H s
266 4.290580 11 N s 412 4.038655 18 O s
73 3.977824 3 C px 16 -3.830185 1 C py
355 3.738102 14 N py 15 2.803039 1 C px
237 -2.812198 10 C s 102 -2.447236 4 C px
Vector 93 Occ=0.000000D+00 E= 1.103063D-01
MO Center= -1.4D+00, -5.8D-01, -8.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.493008 10 C s 178 6.476107 7 H s
16 6.084866 1 C py 73 5.600551 3 C px
74 4.708720 3 C py 208 -4.311780 9 N s
295 4.034468 12 N s 266 -3.394643 11 N s
211 3.369641 9 N pz 103 -3.165331 4 C py
Vector 94 Occ=0.000000D+00 E= 1.183739D-01
MO Center= -1.9D-02, 2.6D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.947682 9 N s 499 -4.831218 21 O s
268 4.683012 11 N py 188 -3.278984 8 H s
131 2.973020 5 C px 382 -2.942488 16 H s
162 -2.924430 6 C pz 45 2.420610 2 C py
43 2.008072 2 C s 14 1.866902 1 C s
Vector 95 Occ=0.000000D+00 E= 1.193714D-01
MO Center= -1.9D-01, 3.1D-01, -7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.621841 10 C s 131 -4.659549 5 C px
188 4.188658 8 H s 295 -2.958644 12 N s
17 2.835266 1 C pz 14 -2.359073 1 C s
103 2.360030 4 C py 178 2.172541 7 H s
160 2.136873 6 C px 97 -2.112272 4 C s
Vector 96 Occ=0.000000D+00 E= 1.247671D-01
MO Center= 3.6D-01, -6.5D-02, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.737058 11 N s 208 -7.255330 9 N s
268 -5.173618 11 N py 353 -4.830724 14 N s
470 -3.805260 20 O s 211 -3.780051 9 N pz
16 -3.419906 1 C py 441 3.104430 19 O s
499 2.996788 21 O s 101 -2.260207 4 C s
Vector 97 Occ=0.000000D+00 E= 1.303425D-01
MO Center= -2.7D-01, 1.7D+00, -7.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.865357 11 N s 237 10.836991 10 C s
16 -9.262309 1 C py 208 -8.082122 9 N s
382 7.031300 16 H s 210 -5.482465 9 N py
101 -4.578262 4 C s 240 4.384762 10 C pz
162 -4.295466 6 C pz 372 -4.293930 15 H s
Vector 98 Occ=0.000000D+00 E= 1.339657D-01
MO Center= -4.7D-01, 3.0D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.201588 6 C px 16 -5.752956 1 C py
15 -4.830827 1 C px 178 4.056117 7 H s
392 3.821339 17 H s 101 -3.771454 4 C s
295 -3.685528 12 N s 46 3.480576 2 C pz
75 -2.888028 3 C pz 72 -2.778351 3 C s
Vector 99 Occ=0.000000D+00 E= 1.392439D-01
MO Center= -7.1D-01, 8.7D-01, -4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.405682 1 C py 237 -7.665641 10 C s
101 6.761470 4 C s 295 6.669588 12 N s
160 -5.967488 6 C px 238 -5.537991 10 C px
266 -4.954479 11 N s 372 -4.892010 15 H s
208 -4.564359 9 N s 44 4.540359 2 C px
Vector 100 Occ=0.000000D+00 E= 1.414956D-01
MO Center= -7.8D-01, -9.7D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.317100 1 C py 208 -12.175084 9 N s
295 11.690797 12 N s 44 10.276389 2 C px
101 9.418337 4 C s 353 8.714861 14 N s
45 -6.963565 2 C py 74 6.367067 3 C py
132 6.252555 5 C py 73 -5.943177 3 C px
Vector 101 Occ=0.000000D+00 E= 1.455380D-01
MO Center= -1.2D-01, -2.2D-01, -8.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.453756 1 C py 237 -7.513407 10 C s
15 6.394492 1 C px 101 6.304061 4 C s
160 -6.207674 6 C px 162 5.930631 6 C pz
266 -5.812905 11 N s 74 5.776168 3 C py
17 -5.036923 1 C pz 208 -4.647856 9 N s
Vector 102 Occ=0.000000D+00 E= 1.496278D-01
MO Center= 2.5D-03, -4.0D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.683913 6 C px 15 -9.554688 1 C px
44 7.712381 2 C px 131 -7.105185 5 C px
73 -5.106964 3 C px 353 -5.107882 14 N s
132 4.988536 5 C py 102 4.721905 4 C px
188 4.471626 8 H s 295 4.056542 12 N s
Vector 103 Occ=0.000000D+00 E= 1.519358D-01
MO Center= -2.5D-01, 1.8D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.686226 2 C pz 17 -6.319662 1 C pz
75 -4.156631 3 C pz 268 -3.690003 11 N py
412 3.652410 18 O s 372 -3.544559 15 H s
188 3.444884 8 H s 103 -3.356472 4 C py
355 3.198250 14 N py 499 3.100980 21 O s
Vector 104 Occ=0.000000D+00 E= 1.574236D-01
MO Center= 4.4D-01, -5.2D-02, -5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.287318 14 N s 160 -7.403917 6 C px
103 7.209459 4 C py 266 5.835036 11 N s
74 -4.693228 3 C py 237 -4.532522 10 C s
441 -3.782221 19 O s 470 3.773632 20 O s
132 -3.518938 5 C py 45 3.328084 2 C py
Vector 105 Occ=0.000000D+00 E= 1.612770D-01
MO Center= -1.0D-01, 4.4D-01, -7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.297104 12 N s 44 8.691573 2 C px
16 8.053501 1 C py 567 -5.181538 24 O s
392 4.637178 17 H s 73 -4.321642 3 C px
266 -4.184444 11 N s 45 -3.877846 2 C py
132 3.568215 5 C py 372 -3.488308 15 H s
Vector 106 Occ=0.000000D+00 E= 1.659842D-01
MO Center= -3.2D-01, -3.6D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.005827 12 N s 353 9.491793 14 N s
412 -6.467276 18 O s 237 5.998301 10 C s
266 5.698321 11 N s 567 -5.640296 24 O s
17 5.291112 1 C pz 46 -5.243562 2 C pz
470 -5.065885 20 O s 160 -4.919297 6 C px
Vector 107 Occ=0.000000D+00 E= 1.676224D-01
MO Center= -2.4D-01, 5.7D-01, -8.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.809166 1 C py 237 -9.245599 10 C s
208 -9.140974 9 N s 353 8.196242 14 N s
441 -7.544675 19 O s 17 6.234640 1 C pz
160 -6.147420 6 C px 355 5.973379 14 N py
46 -5.748605 2 C pz 538 4.933033 23 O s
Vector 108 Occ=0.000000D+00 E= 1.724070D-01
MO Center= -4.0D-02, 1.8D-01, 3.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.024318 9 N s 353 8.436271 14 N s
45 -7.401398 2 C py 266 -6.930726 11 N s
161 -6.895089 6 C py 103 -6.381339 4 C py
74 6.053798 3 C py 159 -5.241173 6 C s
470 -5.181061 20 O s 132 4.995706 5 C py
Vector 109 Occ=0.000000D+00 E= 1.786904D-01
MO Center= 2.3D-01, -1.4D+00, -7.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.119133 4 C py 74 -10.514485 3 C py
16 -9.061267 1 C py 132 -8.351110 5 C py
188 -6.677131 8 H s 208 6.667911 9 N s
295 -6.629145 12 N s 45 6.546809 2 C py
266 -4.707501 11 N s 237 4.639757 10 C s
Vector 110 Occ=0.000000D+00 E= 1.847116D-01
MO Center= -2.0D-01, -5.2D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.477498 12 N s 160 14.389550 6 C px
44 13.750931 2 C px 15 -12.885388 1 C px
16 -12.435406 1 C py 101 -6.708576 4 C s
355 6.740093 14 N py 353 -6.666295 14 N s
208 6.533881 9 N s 237 6.139141 10 C s
Vector 111 Occ=0.000000D+00 E= 1.911976D-01
MO Center= -2.8D-02, 8.4D-02, 3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.153430 12 N s 46 -9.912929 2 C pz
17 9.542127 1 C pz 353 -8.705650 14 N s
44 8.461703 2 C px 45 -8.208267 2 C py
208 -7.864091 9 N s 538 -7.764231 23 O s
266 7.204590 11 N s 162 -7.078118 6 C pz
Vector 112 Occ=0.000000D+00 E= 1.926351D-01
MO Center= -3.0D-01, 7.3D-02, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.686093 12 N s 237 -10.149600 10 C s
353 -9.537057 14 N s 44 7.538212 2 C px
161 6.875090 6 C py 441 6.715836 19 O s
567 -6.231035 24 O s 16 5.452848 1 C py
355 -5.237095 14 N py 266 -4.925491 11 N s
Vector 113 Occ=0.000000D+00 E= 1.991530D-01
MO Center= 5.9D-01, 4.5D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.722302 11 N s 208 -14.546661 9 N s
16 -11.332967 1 C py 237 8.406618 10 C s
355 -6.185124 14 N py 441 6.063382 19 O s
268 -5.877279 11 N py 101 -5.799079 4 C s
161 5.652940 6 C py 132 -5.530691 5 C py
Vector 114 Occ=0.000000D+00 E= 2.050226D-01
MO Center= -1.1D+00, -3.2D-01, 7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 6.085707 23 O s 160 6.037903 6 C px
297 -5.234280 12 N py 15 -5.205304 1 C px
567 -4.982681 24 O s 353 -4.052522 14 N s
296 -3.671775 12 N px 17 -3.189832 1 C pz
209 2.834146 9 N px 382 -2.798933 16 H s
Vector 115 Occ=0.000000D+00 E= 2.071560D-01
MO Center= 5.7D-02, -7.2D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.941910 14 N s 160 -10.054711 6 C px
16 5.341812 1 C py 162 5.328029 6 C pz
412 -5.009073 18 O s 15 4.967266 1 C px
237 -4.915785 10 C s 103 -4.782629 4 C py
538 -4.786718 23 O s 295 4.710142 12 N s
Vector 116 Occ=0.000000D+00 E= 2.171964D-01
MO Center= 8.3D-01, -1.6D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.066383 1 C py 353 -13.584238 14 N s
160 8.160374 6 C px 295 -7.961723 12 N s
208 -7.267810 9 N s 101 6.849648 4 C s
17 6.077324 1 C pz 237 -5.823962 10 C s
14 5.456888 1 C s 162 -5.072851 6 C pz
Vector 117 Occ=0.000000D+00 E= 2.196384D-01
MO Center= 1.8D-01, -6.1D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.044677 1 C py 237 -13.115532 10 C s
353 -13.044437 14 N s 101 8.574261 4 C s
266 -8.153176 11 N s 160 6.144008 6 C px
72 6.004055 3 C s 17 -5.746957 1 C pz
161 5.511347 6 C py 14 5.454863 1 C s
Vector 118 Occ=0.000000D+00 E= 2.241757D-01
MO Center= 3.4D-01, 2.8D-02, -9.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.169353 2 C px 295 10.475115 12 N s
160 9.937954 6 C px 16 9.756107 1 C py
266 -8.911425 11 N s 353 -8.490213 14 N s
46 -6.678274 2 C pz 15 -5.820573 1 C px
237 -5.302356 10 C s 101 4.976248 4 C s
Vector 119 Occ=0.000000D+00 E= 2.283641D-01
MO Center= -2.0D-01, 1.1D-01, -3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.837692 11 N s 15 7.681304 1 C px
208 -7.678198 9 N s 44 -6.627133 2 C px
161 6.134366 6 C py 17 6.038676 1 C pz
73 5.805625 3 C px 353 -5.458846 14 N s
269 -5.203371 11 N pz 295 -5.104649 12 N s
Vector 120 Occ=0.000000D+00 E= 2.362468D-01
MO Center= -2.1D-01, 3.4D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.457664 12 N s 353 9.301982 14 N s
16 9.075964 1 C py 45 -8.403228 2 C py
44 7.141922 2 C px 161 -6.314932 6 C py
17 -5.532719 1 C pz 441 -5.072630 19 O s
131 4.925322 5 C px 43 -4.795573 2 C s
Vector 121 Occ=0.000000D+00 E= 2.377272D-01
MO Center= -9.7D-02, -7.0D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.211353 1 C px 17 7.431767 1 C pz
44 -6.301888 2 C px 353 -5.580082 14 N s
162 -5.184434 6 C pz 178 -5.021375 7 H s
46 -4.983681 2 C pz 159 4.903475 6 C s
266 4.696857 11 N s 73 -4.625938 3 C px
Vector 122 Occ=0.000000D+00 E= 2.407223D-01
MO Center= -1.1D+00, 1.5D-01, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.445511 2 C px 15 -9.248711 1 C px
16 -7.494179 1 C py 160 6.746190 6 C px
45 -6.587496 2 C py 208 6.528386 9 N s
103 -6.441316 4 C py 210 -6.000857 9 N py
73 -5.139288 3 C px 295 4.550890 12 N s
Vector 123 Occ=0.000000D+00 E= 2.442816D-01
MO Center= -7.2D-01, -1.2D+00, -3.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.588594 3 C py 45 -7.049364 2 C py
103 -6.795774 4 C py 131 5.134565 5 C px
297 4.562877 12 N py 237 3.982555 10 C s
188 -3.924371 8 H s 538 -2.947506 23 O s
187 -2.673792 8 H s 132 -2.232597 5 C py
Vector 124 Occ=0.000000D+00 E= 2.527594D-01
MO Center= -2.1D-01, -9.4D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.237769 1 C py 295 9.794502 12 N s
45 -9.736222 2 C py 74 8.625317 3 C py
44 8.224116 2 C px 103 -8.264110 4 C py
131 8.096052 5 C px 101 7.867586 4 C s
17 -7.616836 1 C pz 160 -7.349971 6 C px
Vector 125 Occ=0.000000D+00 E= 2.609057D-01
MO Center= 1.8D-01, -2.4D-01, 2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.499787 10 C s 353 10.313260 14 N s
17 9.406913 1 C pz 46 -7.298572 2 C pz
161 -7.175703 6 C py 132 6.712244 5 C py
266 -6.098185 11 N s 159 -5.354068 6 C s
16 5.108008 1 C py 43 -4.832591 2 C s
Vector 126 Occ=0.000000D+00 E= 2.627649D-01
MO Center= -1.1D-01, 6.4D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 17.795460 10 C s 16 -10.044814 1 C py
210 -8.175255 9 N py 103 -6.804562 4 C py
233 5.261798 10 C s 266 4.550121 11 N s
101 -4.352236 4 C s 268 4.221338 11 N py
353 -3.957627 14 N s 14 -3.908343 1 C s
Vector 127 Occ=0.000000D+00 E= 2.643812D-01
MO Center= -3.3D-01, -7.8D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.496903 1 C py 237 -14.928164 10 C s
132 8.838770 5 C py 74 8.216445 3 C py
101 7.559408 4 C s 17 6.822166 1 C pz
161 -6.514285 6 C py 355 5.798634 14 N py
353 5.631476 14 N s 103 -5.419448 4 C py
Vector 128 Occ=0.000000D+00 E= 2.703178D-01
MO Center= 9.5D-02, -1.8D-01, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 19.080183 1 C pz 162 -12.670712 6 C pz
46 -11.962161 2 C pz 266 11.278466 11 N s
211 -9.012311 9 N pz 208 -6.639679 9 N s
295 6.106171 12 N s 16 -4.995977 1 C py
297 -4.826745 12 N py 74 -4.593869 3 C py
Vector 129 Occ=0.000000D+00 E= 2.735439D-01
MO Center= -2.2D-01, -5.4D-02, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 15.253732 1 C px 16 11.070117 1 C py
266 -9.582361 11 N s 353 -8.350449 14 N s
17 7.833663 1 C pz 160 -6.975990 6 C px
295 6.644947 12 N s 101 6.302530 4 C s
46 -6.003784 2 C pz 131 5.810106 5 C px
Vector 130 Occ=0.000000D+00 E= 2.778977D-01
MO Center= 3.8D-01, -5.0D-01, -3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.206401 9 N s 16 -9.458191 1 C py
132 -6.897873 5 C py 161 5.218801 6 C py
237 -5.075088 10 C s 17 -4.629116 1 C pz
46 4.535577 2 C pz 355 -4.488497 14 N py
74 -4.347017 3 C py 297 -4.287040 12 N py
Vector 131 Occ=0.000000D+00 E= 2.843314D-01
MO Center= 7.1D-01, -1.2D+00, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.677361 1 C py 353 14.706117 14 N s
161 -12.792087 6 C py 355 10.324591 14 N py
441 -9.939763 19 O s 132 9.138916 5 C py
160 -8.727568 6 C px 131 6.181785 5 C px
297 -5.773195 12 N py 159 -5.558217 6 C s
Vector 132 Occ=0.000000D+00 E= 2.847820D-01
MO Center= -3.2D-02, 6.0D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 31.186642 9 N s 16 -21.571055 1 C py
101 -8.415431 4 C s 233 -7.166378 10 C s
103 -6.254791 4 C py 297 5.897127 12 N py
269 5.758175 11 N pz 567 5.102019 24 O s
266 -5.010961 11 N s 14 -4.850168 1 C s
Vector 133 Occ=0.000000D+00 E= 2.917490D-01
MO Center= -4.5D-01, 2.3D-01, -7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.888737 1 C py 15 11.709543 1 C px
237 -9.726126 10 C s 295 7.997167 12 N s
160 -7.696264 6 C px 131 5.948928 5 C px
101 4.887304 4 C s 208 -4.848527 9 N s
43 -4.794496 2 C s 353 -4.214157 14 N s
Vector 134 Occ=0.000000D+00 E= 2.951199D-01
MO Center= 3.7D-03, -9.6D-01, 8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.784188 11 N s 208 -13.849817 9 N s
15 -6.762130 1 C px 188 -5.916101 8 H s
44 5.470248 2 C px 211 -5.449409 9 N pz
132 -4.987279 5 C py 43 4.894458 2 C s
131 4.709810 5 C px 74 -4.457816 3 C py
Vector 135 Occ=0.000000D+00 E= 2.979039D-01
MO Center= -4.1D-01, -1.7D+00, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.577538 1 C py 73 -14.454329 3 C px
131 -10.126265 5 C px 132 9.468219 5 C py
102 7.821110 4 C px 188 7.345762 8 H s
161 -6.693006 6 C py 178 -6.674976 7 H s
101 6.595500 4 C s 44 6.277611 2 C px
Vector 136 Occ=0.000000D+00 E= 3.022417D-01
MO Center= -1.1D-01, -8.7D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.058367 1 C px 44 -9.718258 2 C px
160 -8.758223 6 C px 297 8.285121 12 N py
161 7.307080 6 C py 324 -6.982330 13 O s
266 -6.619972 11 N s 296 6.644538 12 N px
353 -6.597743 14 N s 73 6.122244 3 C px
Vector 137 Occ=0.000000D+00 E= 3.046686D-01
MO Center= -1.8D-01, -5.5D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.935090 1 C py 208 -12.506097 9 N s
295 11.873832 12 N s 74 8.912660 3 C py
101 8.212669 4 C s 43 -8.058858 2 C s
44 8.018584 2 C px 45 -7.888500 2 C py
132 7.268258 5 C py 159 -5.956250 6 C s
Vector 138 Occ=0.000000D+00 E= 3.122657D-01
MO Center= 1.9D-01, 7.7D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.606544 9 N s 16 -16.238406 1 C py
269 8.418789 11 N pz 266 -7.950675 11 N s
160 7.438526 6 C px 237 7.150425 10 C s
355 7.000688 14 N py 101 -6.896329 4 C s
14 -5.803297 1 C s 210 -5.418643 9 N py
Vector 139 Occ=0.000000D+00 E= 3.199834D-01
MO Center= -5.4D-01, -3.1D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.203006 11 N s 208 -12.011951 9 N s
15 9.179590 1 C px 295 8.886949 12 N s
160 -8.819696 6 C px 296 8.382711 12 N px
74 8.271014 3 C py 297 7.937809 12 N py
353 7.483656 14 N s 538 -7.392610 23 O s
Vector 140 Occ=0.000000D+00 E= 3.271839D-01
MO Center= -5.1D-01, 8.0D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.980020 11 N s 210 -10.940061 9 N py
15 -8.592508 1 C px 237 8.008242 10 C s
160 6.480455 6 C px 17 6.201026 1 C pz
295 -6.175348 12 N s 353 6.152484 14 N s
131 -5.003235 5 C px 269 -4.887008 11 N pz
Vector 141 Occ=0.000000D+00 E= 3.305780D-01
MO Center= -4.2D-01, 6.8D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.307100 12 N s 44 9.261639 2 C px
353 7.046202 14 N s 210 6.865794 9 N py
237 -5.745578 10 C s 10 5.303173 1 C s
15 -4.819479 1 C px 46 -4.249198 2 C pz
297 4.231559 12 N py 208 -4.067721 9 N s
Vector 142 Occ=0.000000D+00 E= 3.320424D-01
MO Center= 9.7D-01, 4.2D-02, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.073155 1 C px 266 -8.414646 11 N s
44 -7.417409 2 C px 162 6.771933 6 C pz
160 -6.474447 6 C px 211 5.614096 9 N pz
354 5.204413 14 N px 356 -5.032623 14 N pz
131 4.942733 5 C px 296 4.755608 12 N px
Vector 143 Occ=0.000000D+00 E= 3.351174D-01
MO Center= 5.6D-01, 1.3D+00, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 41.754685 11 N s 16 -23.173782 1 C py
208 -12.605247 9 N s 101 -11.959013 4 C s
211 -10.517709 9 N pz 268 -8.681495 11 N py
209 -6.791506 9 N px 269 -6.756100 11 N pz
14 -6.198651 1 C s 267 -6.012343 11 N px
Vector 144 Occ=0.000000D+00 E= 3.373646D-01
MO Center= -1.5D-01, 6.6D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 52.762002 11 N s 16 -38.439503 1 C py
101 -20.651511 4 C s 211 -15.164295 9 N pz
14 -14.572005 1 C s 237 12.315152 10 C s
210 -9.964513 9 N py 44 -9.568118 2 C px
208 -9.103358 9 N s 72 -8.597395 3 C s
Vector 145 Occ=0.000000D+00 E= 3.427670D-01
MO Center= -3.5D-01, -5.1D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.180960 6 C px 16 8.553637 1 C py
17 6.842734 1 C pz 46 -6.181554 2 C pz
354 -6.028551 14 N px 15 -5.584625 1 C px
237 -5.472681 10 C s 103 5.349130 4 C py
102 5.109809 4 C px 266 -4.731158 11 N s
Vector 146 Occ=0.000000D+00 E= 3.461473D-01
MO Center= -2.3D-01, -4.1D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.560912 11 N s 16 -12.828329 1 C py
210 -7.987988 9 N py 324 -7.840669 13 O s
131 -7.280116 5 C px 14 -7.243519 1 C s
101 -6.978263 4 C s 353 6.147381 14 N s
44 -5.985318 2 C px 160 5.300329 6 C px
Vector 147 Occ=0.000000D+00 E= 3.528087D-01
MO Center= -1.2D-01, 3.6D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.078525 9 N py 266 -7.055022 11 N s
208 -6.113483 9 N s 268 -6.086423 11 N py
14 5.903139 1 C s 16 5.356806 1 C py
353 -5.286974 14 N s 324 -5.123145 13 O s
499 5.142044 21 O s 103 -5.090523 4 C py
Vector 148 Occ=0.000000D+00 E= 3.594786D-01
MO Center= -1.1D-02, 4.1D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.717448 9 N s 16 -16.369735 1 C py
237 11.588953 10 C s 266 -11.231384 11 N s
210 9.704579 9 N py 268 -8.717110 11 N py
160 8.421172 6 C px 101 -7.342756 4 C s
269 6.831691 11 N pz 295 -6.651749 12 N s
Vector 149 Occ=0.000000D+00 E= 3.624222D-01
MO Center= -4.6D-01, -1.9D-01, 4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.801270 11 N s 237 11.339060 10 C s
45 -11.079539 2 C py 74 6.951012 3 C py
155 6.525754 6 C s 103 -6.451406 4 C py
16 -6.418128 1 C py 14 -5.689907 1 C s
101 -5.325078 4 C s 209 -5.332090 9 N px
Vector 150 Occ=0.000000D+00 E= 3.709953D-01
MO Center= -5.8D-02, -2.2D-01, 1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.372768 1 C py 208 -19.374412 9 N s
237 -13.669157 10 C s 266 13.466618 11 N s
353 9.070181 14 N s 101 7.629854 4 C s
412 -7.557356 18 O s 103 6.368298 4 C py
355 -6.224554 14 N py 209 -4.837732 9 N px
Vector 151 Occ=0.000000D+00 E= 3.741908D-01
MO Center= -2.8D-01, -1.8D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.831055 11 N s 208 -16.902489 9 N s
160 -11.660030 6 C px 15 7.185001 1 C px
211 -7.126566 9 N pz 354 5.954672 14 N px
44 -5.686676 2 C px 412 -4.923630 18 O s
295 -4.887135 12 N s 209 -4.812942 9 N px
Vector 152 Occ=0.000000D+00 E= 3.789143D-01
MO Center= -1.3D-01, 4.4D-01, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 15.164053 4 C py 74 -12.171142 3 C py
208 -9.381623 9 N s 132 -8.831923 5 C py
45 8.246867 2 C py 161 7.616204 6 C py
44 -6.959175 2 C px 297 -6.792922 12 N py
499 6.731430 21 O s 73 6.540724 3 C px
Vector 153 Occ=0.000000D+00 E= 3.838073D-01
MO Center= 7.5D-01, 1.1D+00, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.241978 11 N s 208 -17.844558 9 N s
268 -12.247928 11 N py 211 -9.176093 9 N pz
353 8.233561 14 N s 412 -8.243978 18 O s
470 -8.219116 20 O s 295 8.062294 12 N s
355 -6.529611 14 N py 354 5.487093 14 N px
Vector 154 Occ=0.000000D+00 E= 3.865671D-01
MO Center= -3.6D-01, 6.1D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.801192 11 N s 237 13.243967 10 C s
16 -11.970145 1 C py 208 -11.539449 9 N s
209 -10.440803 9 N px 211 -9.391595 9 N pz
17 8.654807 1 C pz 74 -8.584305 3 C py
101 -7.653148 4 C s 44 -5.817971 2 C px
Vector 155 Occ=0.000000D+00 E= 3.879754D-01
MO Center= 7.0D-01, 2.4D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 32.659909 1 C py 208 -27.151495 9 N s
353 -14.351307 14 N s 101 13.915355 4 C s
237 -12.333000 10 C s 295 10.938284 12 N s
72 8.362685 3 C s 14 7.867889 1 C s
441 7.860384 19 O s 15 7.337228 1 C px
Vector 156 Occ=0.000000D+00 E= 4.045557D-01
MO Center= -1.0D+00, 7.1D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 29.979557 12 N s 567 -12.102118 24 O s
44 10.985885 2 C px 538 -9.038677 23 O s
45 -8.347352 2 C py 17 -6.470868 1 C pz
16 6.405293 1 C py 267 6.395606 11 N px
237 -6.360134 10 C s 296 -6.146898 12 N px
Vector 157 Occ=0.000000D+00 E= 4.066559D-01
MO Center= 2.2D-01, 4.6D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 41.348287 11 N s 470 -17.573029 20 O s
208 -17.154381 9 N s 103 -11.732989 4 C py
268 -8.328859 11 N py 237 8.017727 10 C s
45 -6.939663 2 C py 210 -6.857726 9 N py
209 -6.646126 9 N px 101 -5.927875 4 C s
Vector 158 Occ=0.000000D+00 E= 4.109154D-01
MO Center= 1.2D+00, 1.6D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 30.598240 1 C py 353 28.080989 14 N s
266 -23.688862 11 N s 160 -22.139232 6 C px
101 17.089515 4 C s 208 -14.725499 9 N s
132 13.923313 5 C py 74 13.595096 3 C py
237 -13.267236 10 C s 441 -11.578706 19 O s
Vector 159 Occ=0.000000D+00 E= 4.116023D-01
MO Center= -1.6D-01, 4.5D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.733196 2 C px 15 -16.657774 1 C px
16 14.446792 1 C py 17 12.398121 1 C pz
160 12.203158 6 C px 296 -11.912896 12 N px
295 11.577052 12 N s 266 -10.960860 11 N s
208 -10.456264 9 N s 46 -10.392593 2 C pz
Vector 160 Occ=0.000000D+00 E= 4.282673D-01
MO Center= 5.9D-01, 1.5D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.773825 9 N s 353 22.175319 14 N s
16 -16.267495 1 C py 237 15.429265 10 C s
161 -13.105760 6 C py 269 12.535102 11 N pz
17 -10.924701 1 C pz 14 -8.954671 1 C s
101 -8.459126 4 C s 45 -7.153382 2 C py
Vector 161 Occ=0.000000D+00 E= 4.364273D-01
MO Center= 7.4D-01, 3.6D-04, -8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.898538 1 C py 266 -21.895057 11 N s
353 14.194125 14 N s 101 14.012779 4 C s
412 -10.500560 18 O s 470 9.966879 20 O s
295 -9.263646 12 N s 268 8.557744 11 N py
209 7.527779 9 N px 208 -7.003203 9 N s
Vector 162 Occ=0.000000D+00 E= 4.403173D-01
MO Center= -3.7D-01, -1.4D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 11.176025 9 N py 295 11.028903 12 N s
353 10.604492 14 N s 567 -9.955230 24 O s
412 -9.314226 18 O s 208 8.789914 9 N s
268 -8.755655 11 N py 160 -7.874220 6 C px
297 -7.568315 12 N py 355 -7.516703 14 N py
Vector 163 Occ=0.000000D+00 E= 4.510901D-01
MO Center= 1.2D-01, 3.7D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.858837 12 N s 45 -11.841340 2 C py
44 11.333263 2 C px 268 -11.132687 11 N py
470 -10.979417 20 O s 237 8.570896 10 C s
160 8.162178 6 C px 499 7.751352 21 O s
10 7.624912 1 C s 15 -7.222623 1 C px
Vector 164 Occ=0.000000D+00 E= 4.608820D-01
MO Center= -2.3D-01, -2.8D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.713666 11 N s 16 -14.072645 1 C py
295 11.289135 12 N s 353 8.466912 14 N s
211 -8.343874 9 N pz 101 -8.094705 4 C s
441 -7.307411 19 O s 14 -5.710515 1 C s
45 -5.516232 2 C py 17 5.087469 1 C pz
Vector 165 Occ=0.000000D+00 E= 4.621167D-01
MO Center= -6.6D-01, -2.2D-01, 3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 22.516718 12 N s 210 -11.143488 9 N py
16 10.303064 1 C py 44 9.786164 2 C px
45 -9.792298 2 C py 538 -9.490839 23 O s
567 -8.648963 24 O s 10 -8.346145 1 C s
208 -7.994884 9 N s 268 6.694116 11 N py
Vector 166 Occ=0.000000D+00 E= 4.685919D-01
MO Center= -4.2D-01, -5.4D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.117797 12 N s 266 12.208463 11 N s
538 -12.161365 23 O s 45 -10.883777 2 C py
44 9.969521 2 C px 297 7.450695 12 N py
103 -7.233164 4 C py 74 6.697708 3 C py
68 -5.926284 3 C s 10 -5.177785 1 C s
Vector 167 Occ=0.000000D+00 E= 4.805646D-01
MO Center= 4.4D-01, -5.8D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.240057 11 N s 353 15.893625 14 N s
441 -10.385154 19 O s 16 -9.434709 1 C py
15 -8.374223 1 C px 210 -8.381712 9 N py
470 -8.239357 20 O s 101 -8.104604 4 C s
237 7.660799 10 C s 269 -6.089653 11 N pz
Vector 168 Occ=0.000000D+00 E= 4.822424D-01
MO Center= 7.9D-02, 3.9D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 18.084700 14 N s 441 -10.535777 19 O s
499 10.191487 21 O s 266 -9.215630 11 N s
160 -8.301591 6 C px 268 -7.155103 11 N py
16 7.075842 1 C py 161 -7.086202 6 C py
269 6.729563 11 N pz 470 -6.311650 20 O s
Vector 169 Occ=0.000000D+00 E= 4.869935D-01
MO Center= -1.3D-01, -4.4D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.480871 11 N s 353 14.692565 14 N s
441 -13.905555 19 O s 470 -11.142073 20 O s
16 -8.065357 1 C py 268 -7.376380 11 N py
567 -6.977696 24 O s 355 6.797654 14 N py
538 6.602793 23 O s 101 -6.044986 4 C s
Vector 170 Occ=0.000000D+00 E= 4.926423D-01
MO Center= 1.8D-01, -2.7D-01, -8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.486645 1 C py 412 -15.860433 18 O s
160 -12.192409 6 C px 353 12.084985 14 N s
355 -10.354025 14 N py 210 9.409789 9 N py
101 8.213510 4 C s 295 8.021275 12 N s
155 7.515324 6 C s 354 7.465121 14 N px
Vector 171 Occ=0.000000D+00 E= 4.943311D-01
MO Center= -6.3D-01, -2.5D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 22.774327 23 O s 297 -16.442092 12 N py
295 -15.085939 12 N s 412 -12.468139 18 O s
441 11.001378 19 O s 355 -10.703577 14 N py
567 -10.739231 24 O s 45 8.855012 2 C py
44 -8.335232 2 C px 353 7.822167 14 N s
Vector 172 Occ=0.000000D+00 E= 5.028062D-01
MO Center= -9.7D-01, -6.3D-02, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 16.998322 24 O s 297 14.401740 12 N py
538 -13.487495 23 O s 296 10.696375 12 N px
499 -9.966598 21 O s 16 -8.442711 1 C py
353 8.247376 14 N s 44 -8.070046 2 C px
266 7.665090 11 N s 237 6.935624 10 C s
center of mass
--------------
x = -0.02423221 y = -0.03616218 z = 0.02103247
moments of inertia (a.u.)
------------------
3947.377124535586 -266.883672877440 463.448407036398
-266.883672877440 3692.041273767350 -507.631797615957
463.448407036398 -507.631797615957 6449.326148063192
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.391044 2.378950 2.378950 -5.148944
1 0 1 0 -2.110312 2.127142 2.127142 -6.364596
1 0 0 1 -1.538547 0.299374 0.299374 -2.137295
2 2 0 0 -90.512334 -830.028842 -830.028842 1569.545351
2 1 1 0 -6.642071 -65.497489 -65.497489 124.352908
2 1 0 1 1.595524 116.457165 116.457165 -231.318806
2 0 2 0 -69.762617 -922.018277 -922.018277 1774.273937
2 0 1 1 -3.937930 -123.834110 -123.834110 243.730291
2 0 0 2 -77.311169 -193.717802 -193.717802 310.124435
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.213730 0.146689 -0.283586 -0.000613 0.000261 -0.000375
2 C -2.509724 -1.136820 0.115513 0.000173 0.000486 -0.001558
3 C -2.725424 -3.738517 -0.054018 -0.000666 0.000325 -0.000294
4 C -0.607835 -5.194447 -0.577715 0.001358 0.000322 -0.000362
5 C 1.699157 -4.009966 -0.968970 -0.000010 0.000731 0.000912
6 C 1.867822 -1.403303 -0.855920 -0.000156 -0.000375 0.001785
7 H -4.530634 -4.620763 0.269477 0.000323 0.000201 0.000208
8 H 3.384807 -5.070606 -1.407570 -0.000329 0.000146 -0.000207
9 N -0.018230 2.797168 -0.137343 0.000746 -0.001291 -0.002526
10 C -0.969099 4.533936 -2.048789 -0.002238 0.000738 -0.000201
11 N 1.269465 3.808540 1.888447 0.000814 0.000441 -0.000583
12 N -4.886933 0.195437 0.851669 0.000210 -0.000654 0.000528
13 O -0.917209 -7.735931 -0.684801 -0.001953 -0.001611 0.000405
14 N 4.408543 -0.351348 -1.487545 0.000057 -0.000077 -0.000409
15 H -2.305747 5.850254 -1.224005 0.000913 -0.000542 -0.000388
16 H -1.900437 3.407142 -3.486453 0.000607 0.000070 0.000686
17 H 0.596290 5.564148 -2.891989 -0.000520 -0.000286 0.000569
18 O 6.123461 -1.878618 -1.756352 0.000009 -0.000240 -0.000801
19 O 4.629429 1.924570 -1.757644 -0.000684 0.000120 0.001315
20 O 2.047111 2.322635 3.490387 0.000099 0.001223 0.000648
21 O 1.505485 6.100584 1.915692 0.000809 -0.000658 0.001183
22 H 0.671646 -8.546238 -1.051872 0.000952 0.000763 -0.000287
23 O -4.795451 2.442413 1.355728 -0.000315 0.000057 -0.000392
24 O -6.808047 -1.085969 0.923168 0.000415 -0.000151 0.000144
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 56.82 |
----------------------------------------
| WALL | 0.04 | 64.41 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -1015.92889917 -3.3D-04 0.00222 0.00045 0.02136 0.06633 2780.2
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 1.40788 -0.00021
2 Stretch 1 6 1.40635 -0.00094
3 Stretch 1 9 1.40851 -0.00025
4 Stretch 2 3 1.38439 -0.00029
5 Stretch 2 12 1.49374 -0.00054
6 Stretch 3 4 1.38783 -0.00004
7 Stretch 3 7 1.07695 -0.00034
8 Stretch 4 5 1.38785 -0.00035
9 Stretch 4 13 1.35601 0.00096
10 Stretch 5 6 1.38356 -0.00057
11 Stretch 5 8 1.07915 -0.00030
12 Stretch 6 14 1.49307 -0.00065
13 Stretch 9 10 1.45636 -0.00005
14 Stretch 9 11 1.37839 0.00222
15 Stretch 10 15 1.08444 -0.00110
16 Stretch 10 16 1.08500 -0.00080
17 Stretch 10 17 1.08743 -0.00077
18 Stretch 11 20 1.22729 -0.00030
19 Stretch 11 21 1.21940 -0.00056
20 Stretch 12 23 1.21956 -0.00004
21 Stretch 12 24 1.22259 -0.00026
22 Stretch 13 22 0.96360 0.00055
23 Stretch 14 18 1.22350 0.00026
24 Stretch 14 19 1.21843 -0.00010
25 Bend 1 2 3 122.76566 -0.00003
26 Bend 1 2 12 122.56155 0.00071
27 Bend 1 6 5 122.70070 0.00051
28 Bend 1 6 14 122.41593 -0.00088
29 Bend 1 9 10 124.39318 -0.00024
30 Bend 1 9 11 117.75426 0.00015
31 Bend 2 1 6 115.26912 -0.00013
32 Bend 2 1 9 122.38066 0.00083
33 Bend 2 3 4 119.89738 -0.00006
34 Bend 2 3 7 119.60060 -0.00001
35 Bend 2 12 23 118.93203 0.00032
36 Bend 2 12 24 116.52393 -0.00034
37 Bend 3 2 12 114.63471 -0.00068
38 Bend 3 4 5 119.29570 -0.00037
39 Bend 3 4 13 117.48101 0.00011
40 Bend 4 3 7 120.48350 0.00007
41 Bend 4 5 6 120.03752 0.00009
42 Bend 4 5 8 121.62022 -0.00006
43 Bend 4 13 22 110.14691 -0.00108
44 Bend 5 4 13 123.22314 0.00026
45 Bend 5 6 14 114.84226 0.00036
46 Bend 6 1 9 122.34883 -0.00070
47 Bend 6 5 8 118.32718 -0.00003
48 Bend 6 14 18 116.59330 0.00036
49 Bend 6 14 19 118.76232 -0.00075
50 Bend 9 10 15 110.55921 0.00007
51 Bend 9 10 16 107.28503 -0.00028
52 Bend 9 10 17 109.76539 -0.00011
53 Bend 9 11 20 117.01237 0.00047
54 Bend 9 11 21 116.48969 0.00066
55 Bend 10 9 11 117.77054 0.00009
56 Bend 15 10 16 109.81184 0.00020
57 Bend 15 10 17 109.87612 -0.00004
58 Bend 16 10 17 109.50089 0.00016
59 Bend 18 14 19 124.62040 0.00039
60 Bend 20 11 21 126.49572 -0.00113
61 Bend 23 12 24 124.54098 0.00002
62 Torsion 1 2 3 4 1.58591 -0.00006
63 Torsion 1 2 3 7 -179.97216 -0.00006
64 Torsion 1 2 12 23 -6.96827 0.00026
65 Torsion 1 2 12 24 173.63889 0.00016
66 Torsion 1 6 5 4 1.80965 -0.00011
67 Torsion 1 6 5 8 -179.58004 -0.00014
68 Torsion 1 6 14 18 174.39994 0.00047
69 Torsion 1 6 14 19 -7.29828 0.00064
70 Torsion 1 9 10 15 122.52889 0.00000
71 Torsion 1 9 10 16 2.80504 -0.00011
72 Torsion 1 9 10 17 -116.09716 -0.00008
73 Torsion 1 9 11 20 -3.53487 -0.00016
74 Torsion 1 9 11 21 176.97104 -0.00006
75 Torsion 2 1 6 5 -1.33307 0.00013
76 Torsion 2 1 6 14 176.21379 0.00006
77 Torsion 2 1 9 10 -74.00325 0.00058
78 Torsion 2 1 9 11 109.37141 0.00050
79 Torsion 2 3 4 5 -1.11022 0.00009
80 Torsion 2 3 4 13 179.02239 0.00008
81 Torsion 3 2 1 6 -0.36930 -0.00005
82 Torsion 3 2 1 9 179.21074 -0.00011
83 Torsion 3 2 12 23 170.84339 0.00021
84 Torsion 3 2 12 24 -8.54945 0.00011
85 Torsion 3 4 5 6 -0.53016 0.00001
86 Torsion 3 4 5 8 -179.09361 0.00004
87 Torsion 3 4 13 22 -179.76850 -0.00006
88 Torsion 4 3 2 12 -176.22074 -0.00003
89 Torsion 4 5 6 14 -175.90839 -0.00001
90 Torsion 5 4 3 7 -179.53821 0.00008
91 Torsion 5 4 13 22 0.36975 -0.00007
92 Torsion 5 6 1 9 179.08673 0.00019
93 Torsion 5 6 14 18 -7.87478 0.00041
94 Torsion 5 6 14 19 170.42699 0.00058
95 Torsion 6 1 2 12 177.26505 -0.00012
96 Torsion 6 1 9 10 105.54721 0.00052
97 Torsion 6 1 9 11 -71.07813 0.00044
98 Torsion 6 5 4 13 179.32921 0.00001
99 Torsion 7 3 2 12 2.22119 -0.00002
100 Torsion 7 3 4 13 0.59440 0.00008
101 Torsion 8 5 4 13 0.76576 0.00005
102 Torsion 8 5 6 14 2.70192 -0.00004
103 Torsion 9 1 2 12 -3.15491 -0.00018
104 Torsion 9 1 6 14 -3.36641 0.00011
105 Torsion 10 9 11 20 179.61210 -0.00022
106 Torsion 10 9 11 21 0.11800 -0.00012
107 Torsion 11 9 10 15 -60.84628 0.00007
108 Torsion 11 9 10 16 179.42988 -0.00004
109 Torsion 11 9 10 17 60.52767 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.43586E-07
Largest S eigenvalue : 4.66557E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.44D-07 3.75D-07 4.41D-07 1.63D-06 3.37D-06 4.67D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 2713.7
Time prior to 1st pass: 2713.7
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9282437452 -2.44D+03 4.14D-04 5.49D-03 2738.8
d= 0,ls=0.0,diis 2 -1015.9290009984 -7.57D-04 5.39D-05 1.95D-04 2760.3
d= 0,ls=0.0,diis 3 -1015.9289173434 8.37D-05 3.95D-05 1.15D-03 2781.8
d= 0,ls=0.0,diis 4 -1015.9290218605 -1.05D-04 9.33D-06 3.13D-05 2803.4
d= 0,ls=0.0,diis 5 -1015.9290245164 -2.66D-06 4.10D-06 5.70D-06 2824.9
d= 0,ls=0.0,diis 6 -1015.9290250718 -5.55D-07 1.59D-06 7.50D-07 2846.5
Total DFT energy = -1015.929025071841
One electron energy = -4214.834280569732
Coulomb energy = 1903.497424197473
Exchange-Corr. energy = -127.863384445682
Nuclear repulsion energy = 1423.271215746100
Numeric. integr. density = 131.999981291298
Total iterative time = 132.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023614D+01
MO Center= -5.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452894 10 C s
Vector 19 Occ=2.000000D+00 E=-1.272951D+00
MO Center= -5.8D-01, 1.5D-01, -1.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.297949 12 N s 345 0.246705 14 N s
530 0.203601 23 O s 559 0.200437 24 O s
433 0.169605 19 O s 404 0.166088 18 O s
Vector 20 Occ=2.000000D+00 E=-1.272527D+00
MO Center= 3.3D-01, 6.1D-02, -2.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.297318 14 N s 287 -0.251523 12 N s
433 0.204192 19 O s 404 0.201283 18 O s
530 -0.172822 23 O s 559 -0.171240 24 O s
Vector 21 Occ=2.000000D+00 E=-1.260913D+00
MO Center= 7.4D-01, 2.0D+00, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.399450 11 N s 491 0.249234 21 O s
462 0.237690 20 O s
Vector 22 Occ=2.000000D+00 E=-1.127802D+00
MO Center= -3.3D-01, -3.9D+00, -3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504647 13 O s 320 0.351368 13 O s
312 -0.171410 13 O s
Vector 23 Occ=2.000000D+00 E=-1.099353D+00
MO Center= -1.7D+00, 2.0D-01, 2.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.313264 24 O s 530 -0.309916 23 O s
534 -0.237374 23 O s 563 0.232930 24 O s
404 0.164091 18 O s 289 -0.161725 12 N py
433 -0.161719 19 O s
Vector 24 Occ=2.000000D+00 E=-1.098916D+00
MO Center= 1.4D+00, 2.1D-03, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.313395 18 O s 433 -0.312009 19 O s
437 -0.232849 19 O s 408 0.231194 18 O s
347 -0.175874 14 N py 530 0.165491 23 O s
559 -0.165708 24 O s
Vector 25 Occ=2.000000D+00 E=-1.078372D+00
MO Center= 8.0D-01, 2.1D+00, 1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.349836 21 O s 462 -0.348030 20 O s
466 -0.256441 20 O s 495 0.253186 21 O s
260 0.201163 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016299D+00
MO Center= 9.4D-02, 1.2D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.403748 9 N s 204 0.241431 9 N s
6 0.175562 1 C s 208 -0.160666 9 N s
Vector 27 Occ=2.000000D+00 E=-9.400761D-01
MO Center= -1.5D-01, -8.5D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.214750 2 C s 151 0.214089 6 C s
122 0.185365 5 C s 64 0.184270 3 C s
Vector 28 Occ=2.000000D+00 E=-8.732648D-01
MO Center= -1.7D-01, -7.8D-01, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.261298 2 C s 151 -0.260864 6 C s
122 -0.164834 5 C s 64 0.163382 3 C s
353 0.154522 14 N s
Vector 29 Occ=2.000000D+00 E=-8.334371D-01
MO Center= -2.1D-01, -1.3D+00, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278314 4 C s 6 -0.187500 1 C s
64 0.174341 3 C s 122 0.163717 5 C s
Vector 30 Occ=2.000000D+00 E=-7.741651D-01
MO Center= -5.6D-02, 1.4D+00, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.251845 10 C s 258 -0.204147 11 N s
203 -0.153356 9 N pz
Vector 31 Occ=2.000000D+00 E=-7.694767D-01
MO Center= -2.6D-01, 6.8D-01, -4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.269771 10 C s 6 -0.219940 1 C s
Vector 32 Occ=2.000000D+00 E=-7.532468D-01
MO Center= 1.6D-02, -1.5D+00, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280272 5 C s 64 -0.255450 3 C s
345 -0.166064 14 N s
Vector 33 Occ=2.000000D+00 E=-6.983009D-01
MO Center= -4.2D-01, -9.9D-01, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.214372 4 C s 318 0.150728 13 O py
Vector 34 Occ=2.000000D+00 E=-6.496259D-01
MO Center= -3.0D-01, -6.7D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.168161 12 N s
Vector 35 Occ=2.000000D+00 E=-6.374453D-01
MO Center= 5.0D-01, -3.3D-01, -3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.221821 14 N s 437 -0.182027 19 O s
408 -0.175068 18 O s 433 -0.169526 19 O s
404 -0.164269 18 O s
Vector 36 Occ=2.000000D+00 E=-6.156295D-01
MO Center= -7.0D-01, -9.7D-01, -8.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.202531 1 C py 563 0.188473 24 O s
287 -0.169165 12 N s 559 0.167236 24 O s
534 0.159601 23 O s
Vector 37 Occ=2.000000D+00 E=-5.893303D-01
MO Center= 2.4D-01, -4.0D-01, -1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.142173 6 C py 534 0.134455 23 O s
208 -0.130204 9 N s 348 0.128914 14 N pz
Vector 38 Occ=2.000000D+00 E=-5.867604D-01
MO Center= 6.7D-01, 1.4D+00, 8.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.328335 9 N s 466 -0.247801 20 O s
462 -0.228762 20 O s 258 0.224888 11 N s
495 -0.217070 21 O s 266 -0.202488 11 N s
491 -0.197256 21 O s 262 0.159047 11 N s
Vector 39 Occ=2.000000D+00 E=-5.778350D-01
MO Center= 1.9D-01, 5.7D-02, -3.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.127336 14 N s 346 0.126371 14 N px
7 0.125559 1 C px 437 -0.119794 19 O s
Vector 40 Occ=2.000000D+00 E=-5.755989D-01
MO Center= -2.3D+00, 1.8D-01, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.314651 12 N pz 286 0.206994 12 N pz
294 0.194737 12 N pz 562 0.166642 24 O pz
533 0.151424 23 O pz
Vector 41 Occ=2.000000D+00 E=-5.732069D-01
MO Center= 2.0D+00, -1.4D-01, -5.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.262299 14 N pz 266 0.189886 11 N s
344 0.172101 14 N pz 352 0.167806 14 N pz
407 0.153903 18 O pz
Vector 42 Occ=2.000000D+00 E=-5.643472D-01
MO Center= 1.1D+00, 9.8D-01, 3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.219448 11 N px 408 -0.171634 18 O s
Vector 43 Occ=2.000000D+00 E=-5.588146D-01
MO Center= -1.8D+00, -1.1D+00, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.232229 24 O s 559 0.195021 24 O s
288 0.180224 12 N px 16 0.167311 1 C py
Vector 44 Occ=2.000000D+00 E=-5.535158D-01
MO Center= -8.2D-02, 1.6D+00, 1.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.184319 21 O s 491 0.153499 21 O s
260 -0.152054 11 N py
Vector 45 Occ=2.000000D+00 E=-5.489767D-01
MO Center= 6.2D-01, 3.6D-02, -3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.217345 19 O s 347 -0.187509 14 N py
435 0.176977 19 O py 433 0.170756 19 O s
Vector 46 Occ=2.000000D+00 E=-5.326359D-01
MO Center= 3.4D-01, -1.8D-01, -7.0D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.144716 19 O s
Vector 47 Occ=2.000000D+00 E=-5.145218D-01
MO Center= -3.9D-02, 6.3D-01, 5.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.182183 20 O s 495 -0.173718 21 O s
260 0.151871 11 N py 493 -0.150439 21 O py
Vector 48 Occ=2.000000D+00 E=-4.860688D-01
MO Center= -5.3D-01, -3.2D-01, -4.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.154240 3 C py
Vector 49 Occ=2.000000D+00 E=-4.789970D-01
MO Center= -3.3D-01, -2.5D+00, -3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.239677 13 O pz 323 0.207485 13 O pz
96 0.204176 4 C pz 315 0.163357 13 O pz
16 -0.156762 1 C py
Vector 50 Occ=2.000000D+00 E=-4.674255D-01
MO Center= -4.7D-02, -8.3D-01, -4.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.146866 10 C px
Vector 51 Occ=2.000000D+00 E=-4.563905D-01
MO Center= -3.5D-01, 9.2D-01, -6.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.183435 10 C px 370 -0.153478 15 H s
Vector 52 Occ=2.000000D+00 E=-4.448503D-01
MO Center= -4.5D-01, 1.8D+00, -1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223436 10 C py 380 -0.220381 16 H s
227 0.159748 10 C py 266 0.156398 11 N s
235 0.150492 10 C py 379 -0.151165 16 H s
Vector 53 Occ=2.000000D+00 E=-4.347059D-01
MO Center= -4.2D-01, -3.1D+00, -3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255256 13 O px 320 -0.215548 13 O s
321 0.202541 13 O px 98 -0.181413 4 C px
313 0.178914 13 O px 94 -0.168488 4 C px
Vector 54 Occ=2.000000D+00 E=-4.122979D-01
MO Center= -2.6D-01, -1.3D+00, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.229380 13 O pz 323 0.204469 13 O pz
9 -0.171677 1 C pz 266 -0.165762 11 N s
315 0.156719 13 O pz 154 -0.153955 6 C pz
Vector 55 Occ=2.000000D+00 E=-3.591129D-01
MO Center= -3.6D-01, -7.6D-03, -7.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.173832 23 O px 405 -0.171011 18 O px
535 0.163614 23 O px 560 0.158499 24 O px
409 -0.151453 18 O px
Vector 56 Occ=2.000000D+00 E=-3.557906D-01
MO Center= -9.4D-01, 4.7D-01, 8.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
562 0.206632 24 O pz 16 -0.195799 1 C py
566 0.188187 24 O pz 531 -0.172119 23 O px
434 -0.166543 19 O px 533 -0.165968 23 O pz
535 -0.161733 23 O px 438 -0.157203 19 O px
266 0.155531 11 N s 537 -0.150458 23 O pz
Vector 57 Occ=2.000000D+00 E=-3.540285D-01
MO Center= 2.5D+00, 2.1D-02, -8.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.300103 19 O pz 407 -0.293951 18 O pz
440 0.273535 19 O pz 411 -0.268085 18 O pz
432 0.206105 19 O pz 403 -0.202040 18 O pz
266 0.199987 11 N s
Vector 58 Occ=2.000000D+00 E=-3.529519D-01
MO Center= -1.6D+00, 4.5D-01, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.263929 23 O pz 537 0.240499 23 O pz
562 -0.187767 24 O pz 266 -0.183375 11 N s
529 0.182039 23 O pz 566 -0.169543 24 O pz
Vector 59 Occ=2.000000D+00 E=-3.450763D-01
MO Center= 6.3D-01, 1.3D+00, 8.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.286307 9 N s 494 0.192716 21 O pz
465 0.181349 20 O pz 498 0.176618 21 O pz
469 0.156688 20 O pz
Vector 60 Occ=2.000000D+00 E=-3.395895D-01
MO Center= 8.0D-02, 4.2D-01, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.253550 9 N s 16 -0.245951 1 C py
434 0.175787 19 O px 531 -0.170417 23 O px
438 0.167731 19 O px 535 -0.160140 23 O px
Vector 61 Occ=2.000000D+00 E=-3.354945D-01
MO Center= 4.8D-01, -1.8D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.225639 18 O py 410 0.204284 18 O py
561 -0.194833 24 O py 565 -0.178622 24 O py
402 0.157725 18 O py 405 0.157115 18 O px
409 0.155562 18 O px
Vector 62 Occ=2.000000D+00 E=-3.334838D-01
MO Center= -8.6D-01, -2.5D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.184277 23 O px 535 0.175972 23 O px
561 0.157409 24 O py
Vector 63 Occ=2.000000D+00 E=-3.258758D-01
MO Center= 8.8D-01, 1.8D+00, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.266160 20 O px 492 -0.261781 21 O px
467 0.242785 20 O px 496 -0.236332 21 O px
459 0.183213 20 O px 488 -0.179993 21 O px
Vector 64 Occ=2.000000D+00 E=-3.175411D-01
MO Center= 4.0D-01, 4.2D-01, 6.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.217419 20 O py 468 0.193724 20 O py
494 -0.177646 21 O pz 498 -0.164981 21 O pz
460 0.152489 20 O py
Vector 65 Occ=2.000000D+00 E=-2.981468D-01
MO Center= 2.5D-01, 8.5D-01, 4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.202952 21 O pz 498 0.191775 21 O pz
201 0.171953 9 N px 464 -0.167465 20 O py
205 0.159739 9 N px
Vector 66 Occ=2.000000D+00 E=-2.833688D-01
MO Center= -1.4D-03, 3.2D-01, 1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.236683 9 N px 201 0.235460 9 N px
197 0.158750 9 N px
Vector 67 Occ=0.000000D+00 E=-1.377940D-01
MO Center= -1.2D-01, -6.9D-01, -2.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.220757 9 N s 71 -0.211239 3 C pz
129 0.209640 5 C pz 352 -0.199859 14 N pz
294 0.189887 12 N pz 162 -0.187404 6 C pz
133 0.184843 5 C pz 348 -0.175019 14 N pz
67 -0.171807 3 C pz 125 0.167746 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.303807D-01
MO Center= -1.8D-01, -5.6D-03, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.250508 1 C pz 266 -0.246230 11 N s
294 -0.223144 12 N pz 352 -0.217596 14 N pz
290 -0.196240 12 N pz 348 -0.191172 14 N pz
9 0.188245 1 C pz 17 0.185150 1 C pz
566 0.177339 24 O pz 411 0.173017 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.516047D-02
MO Center= 4.3D-01, 1.2D+00, 7.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.390628 1 C py 263 -0.337984 11 N px
259 -0.291642 11 N px 353 -0.271161 14 N s
17 -0.237213 1 C pz 266 -0.221416 11 N s
496 0.213032 21 O px 467 0.203214 20 O px
101 0.198585 4 C s 255 -0.195734 11 N px
Vector 70 Occ=0.000000D+00 E=-5.375702D-02
MO Center= 5.2D-02, -4.1D-01, 6.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.770168 11 N s 100 -0.355039 4 C pz
208 -0.330300 9 N s 104 -0.273190 4 C pz
17 -0.249025 1 C pz 133 0.239761 5 C pz
237 -0.240245 10 C s 96 -0.238219 4 C pz
13 -0.235512 1 C pz 499 -0.200372 21 O s
Vector 71 Occ=0.000000D+00 E=-4.243921D-02
MO Center= -1.5D-01, -7.3D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.514687 6 C pz 133 -0.432108 5 C pz
46 -0.370842 2 C pz 42 -0.298207 2 C pz
158 0.298943 6 C pz 75 0.293590 3 C pz
294 0.247140 12 N pz 352 -0.245354 14 N pz
129 -0.237648 5 C pz 71 0.225559 3 C pz
Vector 72 Occ=0.000000D+00 E=-3.962261D-02
MO Center= 9.1D-01, -4.5D+00, -7.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.223766 8 H s 518 1.065816 22 H s
131 -0.782885 5 C px 517 0.649475 22 H s
160 0.526252 6 C px 178 0.497931 7 H s
103 0.463150 4 C py 295 -0.448578 12 N s
97 -0.439593 4 C s 237 -0.430729 10 C s
Vector 73 Occ=0.000000D+00 E=-1.509879D-02
MO Center= -1.1D+00, 3.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.130269 10 C s 382 -2.302399 16 H s
353 1.436161 14 N s 178 -1.239982 7 H s
74 -1.039158 3 C py 233 0.995452 10 C s
73 -0.932687 3 C px 103 0.696038 4 C py
44 0.691707 2 C px 15 -0.625916 1 C px
Vector 74 Occ=0.000000D+00 E= 3.828115D-03
MO Center= 6.5D-02, -9.9D-01, -9.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.850797 8 H s 237 -2.771717 10 C s
178 -2.739855 7 H s 73 -2.604235 3 C px
131 -2.162414 5 C px 16 -1.490392 1 C py
44 1.420691 2 C px 295 1.377999 12 N s
208 1.299300 9 N s 74 -1.280552 3 C py
Vector 75 Occ=0.000000D+00 E= 6.586674D-03
MO Center= -2.2D+00, -1.6D+00, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.892816 7 H s 73 2.791855 3 C px
131 1.597608 5 C px 15 1.517706 1 C px
353 1.524644 14 N s 160 -1.510390 6 C px
44 -1.421511 2 C px 72 -1.261367 3 C s
188 -1.078938 8 H s 74 1.071121 3 C py
Vector 76 Occ=0.000000D+00 E= 1.220712D-02
MO Center= 6.4D-01, -6.7D-01, -1.1D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.187472 10 C s 188 4.022896 8 H s
131 -2.957818 5 C px 160 2.467049 6 C px
518 -1.615413 22 H s 103 -1.453605 4 C py
353 -1.458607 14 N s 15 -1.421922 1 C px
132 1.303756 5 C py 16 -1.222557 1 C py
Vector 77 Occ=0.000000D+00 E= 2.637215D-02
MO Center= -3.9D-01, 8.7D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.357053 16 H s 295 3.227847 12 N s
208 -2.200296 9 N s 372 -2.056158 15 H s
237 1.847742 10 C s 15 1.818148 1 C px
392 -1.604359 17 H s 17 1.542346 1 C pz
45 -1.484768 2 C py 160 -1.451246 6 C px
Vector 78 Occ=0.000000D+00 E= 3.228829D-02
MO Center= -4.4D-01, 5.7D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.480863 2 C px 295 3.022301 12 N s
392 2.737891 17 H s 353 -2.292583 14 N s
16 2.053374 1 C py 160 1.926528 6 C px
178 1.849099 7 H s 45 -1.747233 2 C py
372 -1.556472 15 H s 103 -1.284448 4 C py
Vector 79 Occ=0.000000D+00 E= 3.949551D-02
MO Center= -4.0D-01, -3.5D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.455521 15 H s 16 -1.422912 1 C py
392 -1.379706 17 H s 237 1.330821 10 C s
133 -1.249898 5 C pz 162 1.092964 6 C pz
295 -1.087216 12 N s 382 -1.091106 16 H s
238 1.052801 10 C px 499 -0.926275 21 O s
Vector 80 Occ=0.000000D+00 E= 4.992452D-02
MO Center= -3.2D-01, 1.7D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.070984 4 C py 237 3.574234 10 C s
44 -2.807617 2 C px 132 -2.289797 5 C py
353 2.160998 14 N s 372 -2.140101 15 H s
518 2.096625 22 H s 45 2.065313 2 C py
101 -2.060780 4 C s 392 2.026129 17 H s
Vector 81 Occ=0.000000D+00 E= 5.572644D-02
MO Center= 2.8D-01, -1.5D+00, -6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.482161 8 H s 16 4.416733 1 C py
237 -3.777304 10 C s 178 3.140472 7 H s
43 -2.417375 2 C s 132 2.179710 5 C py
159 -2.117578 6 C s 353 1.816329 14 N s
160 -1.661859 6 C px 130 -1.576722 5 C s
Vector 82 Occ=0.000000D+00 E= 5.693033D-02
MO Center= 4.3D-02, -8.3D-01, -9.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.227438 6 C px 392 -2.964104 17 H s
15 -2.898454 1 C px 295 2.887866 12 N s
372 2.788115 15 H s 237 2.691932 10 C s
44 2.661078 2 C px 162 -2.422722 6 C pz
518 2.115567 22 H s 101 -2.065408 4 C s
Vector 83 Occ=0.000000D+00 E= 6.730193D-02
MO Center= 1.4D-01, -1.5D+00, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.115964 1 C py 132 3.373315 5 C py
237 -2.581075 10 C s 295 -2.298742 12 N s
372 -2.125142 15 H s 15 -2.106326 1 C px
518 2.108974 22 H s 46 2.058451 2 C pz
161 -1.951716 6 C py 208 1.851938 9 N s
Vector 84 Occ=0.000000D+00 E= 6.804389D-02
MO Center= -4.5D-01, -1.1D+00, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.550469 1 C py 237 -2.432201 10 C s
266 -2.130374 11 N s 208 -2.038290 9 N s
103 2.021127 4 C py 295 -1.914605 12 N s
44 -1.853827 2 C px 45 1.727842 2 C py
240 -1.637124 10 C pz 101 1.595536 4 C s
Vector 85 Occ=0.000000D+00 E= 7.680863D-02
MO Center= 1.7D-01, -7.3D-01, -6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.773578 8 H s 132 3.107007 5 C py
266 -2.765617 11 N s 295 -2.657870 12 N s
44 -2.588639 2 C px 161 -2.529661 6 C py
353 2.527851 14 N s 382 -2.415363 16 H s
392 2.132145 17 H s 470 2.051653 20 O s
Vector 86 Occ=0.000000D+00 E= 8.183439D-02
MO Center= -5.4D-01, -3.4D-01, -4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.547550 1 C py 353 3.467536 14 N s
160 -3.138892 6 C px 208 -2.747352 9 N s
295 -2.695492 12 N s 210 2.610984 9 N py
15 -2.369319 1 C px 73 -2.302928 3 C px
162 2.208949 6 C pz 567 2.118570 24 O s
Vector 87 Occ=0.000000D+00 E= 8.785981D-02
MO Center= 1.4D-01, -1.3D+00, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.117949 14 N s 103 -3.475591 4 C py
208 3.410746 9 N s 295 -3.231786 12 N s
441 -2.808513 19 O s 567 2.181039 24 O s
160 -2.165038 6 C px 16 1.941822 1 C py
266 -1.935326 11 N s 74 1.880773 3 C py
Vector 88 Occ=0.000000D+00 E= 9.255247D-02
MO Center= -9.7D-02, -1.5D+00, -4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.847918 10 C s 16 -7.724953 1 C py
266 5.940456 11 N s 353 4.671898 14 N s
103 -4.506075 4 C py 101 -3.535556 4 C s
14 -2.985557 1 C s 161 -2.736217 6 C py
210 -2.635702 9 N py 239 -2.343139 10 C py
Vector 89 Occ=0.000000D+00 E= 9.575936D-02
MO Center= -1.2D-01, -1.8D-01, -9.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.754922 8 H s 237 -5.207948 10 C s
131 -5.019123 5 C px 266 4.646592 11 N s
103 -4.550571 4 C py 295 4.176688 12 N s
208 4.032065 9 N s 382 3.785880 16 H s
132 3.045971 5 C py 14 -2.781418 1 C s
Vector 90 Occ=0.000000D+00 E= 9.628070D-02
MO Center= -1.3D+00, -4.9D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.474014 10 C s 16 -7.903644 1 C py
15 -5.883440 1 C px 178 -5.629454 7 H s
73 -5.331347 3 C px 74 -4.691093 3 C py
382 -4.412487 16 H s 101 -3.240129 4 C s
160 3.068415 6 C px 43 3.034011 2 C s
Vector 91 Occ=0.000000D+00 E= 1.034931D-01
MO Center= -3.8D-01, -5.2D-01, -6.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.114098 11 N s 353 5.964816 14 N s
160 -4.042605 6 C px 295 -3.992705 12 N s
44 -3.821671 2 C px 208 -3.457745 9 N s
412 -3.305169 18 O s 73 3.191536 3 C px
178 2.803523 7 H s 46 2.721197 2 C pz
Vector 92 Occ=0.000000D+00 E= 1.060991D-01
MO Center= 4.1D-01, -7.6D-01, -8.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.980283 5 C px 188 -5.343704 8 H s
266 4.565835 11 N s 16 -4.179491 1 C py
412 4.042261 18 O s 73 3.954624 3 C px
355 3.715086 14 N py 15 2.745289 1 C px
237 -2.717506 10 C s 102 -2.456066 4 C px
Vector 93 Occ=0.000000D+00 E= 1.101654D-01
MO Center= -1.4D+00, -6.5D-01, -8.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.286005 10 C s 178 6.607446 7 H s
16 6.104208 1 C py 73 5.711318 3 C px
74 4.780074 3 C py 208 -4.354475 9 N s
295 4.055143 12 N s 266 -3.397932 11 N s
211 3.332511 9 N pz 103 -3.148012 4 C py
Vector 94 Occ=0.000000D+00 E= 1.182529D-01
MO Center= -2.2D-02, 1.8D-01, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.967455 9 N s 499 -4.748345 21 O s
268 4.597727 11 N py 188 -3.579759 8 H s
131 3.328632 5 C px 382 -2.833644 16 H s
162 -2.750323 6 C pz 45 2.435236 2 C py
14 2.051160 1 C s 43 2.046049 2 C s
Vector 95 Occ=0.000000D+00 E= 1.192189D-01
MO Center= -1.5D-01, 3.6D-01, -7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.828950 10 C s 131 -4.627057 5 C px
188 4.160633 8 H s 295 -2.962381 12 N s
17 2.853051 1 C pz 103 2.334101 4 C py
382 -2.255570 16 H s 14 -2.215229 1 C s
160 2.154384 6 C px 97 -2.076381 4 C s
Vector 96 Occ=0.000000D+00 E= 1.246672D-01
MO Center= 3.7D-01, -8.5D-02, 9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.599864 11 N s 208 -6.821683 9 N s
268 -5.141685 11 N py 353 -4.839969 14 N s
470 -3.862028 20 O s 211 -3.701528 9 N pz
16 -3.681940 1 C py 441 3.106236 19 O s
499 2.975734 21 O s 101 -2.420979 4 C s
Vector 97 Occ=0.000000D+00 E= 1.302174D-01
MO Center= -2.9D-01, 1.8D+00, -7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.826358 11 N s 237 10.970606 10 C s
16 -9.192072 1 C py 208 -8.096269 9 N s
382 6.962571 16 H s 210 -5.473261 9 N py
101 -4.696954 4 C s 240 4.410861 10 C pz
372 -4.349659 15 H s 162 -4.233684 6 C pz
Vector 98 Occ=0.000000D+00 E= 1.341038D-01
MO Center= -4.7D-01, 2.4D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.878397 1 C py 160 -6.516117 6 C px
15 4.958670 1 C px 101 4.401549 4 C s
295 3.997786 12 N s 178 -3.976809 7 H s
392 -3.737613 17 H s 46 -3.493521 2 C pz
72 2.968769 3 C s 266 -2.965480 11 N s
Vector 99 Occ=0.000000D+00 E= 1.391078D-01
MO Center= -7.0D-01, 7.6D-01, -4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.706257 1 C py 237 -7.637194 10 C s
101 6.677392 4 C s 160 -6.153008 6 C px
295 5.553352 12 N s 238 -5.487317 10 C px
266 -5.086374 11 N s 372 -4.740932 15 H s
15 4.366639 1 C px 392 4.372977 17 H s
Vector 100 Occ=0.000000D+00 E= 1.413622D-01
MO Center= -8.7D-01, -9.1D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.042074 1 C py 208 -12.208159 9 N s
295 11.871617 12 N s 44 11.017998 2 C px
101 9.521444 4 C s 353 8.285897 14 N s
45 -6.870947 2 C py 132 6.609122 5 C py
73 -6.350909 3 C px 74 6.216408 3 C py
Vector 101 Occ=0.000000D+00 E= 1.448840D-01
MO Center= 1.1D-02, -3.6D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.567691 1 C py 160 -7.762380 6 C px
15 7.562630 1 C px 237 -7.353700 10 C s
162 6.663242 6 C pz 101 6.496431 4 C s
74 6.045845 3 C py 208 -5.658756 9 N s
17 -5.267137 1 C pz 266 -5.118579 11 N s
Vector 102 Occ=0.000000D+00 E= 1.489912D-01
MO Center= -1.5D-01, -2.7D-01, -7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -8.297762 1 C px 160 8.313423 6 C px
44 7.230444 2 C px 131 -6.127075 5 C px
132 4.770251 5 C py 16 4.543336 1 C py
73 -4.495809 3 C px 102 4.428024 4 C px
295 4.347115 12 N s 353 -4.311335 14 N s
Vector 103 Occ=0.000000D+00 E= 1.518743D-01
MO Center= -2.2D-01, 1.6D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.394210 2 C pz 17 -6.070473 1 C pz
75 -3.956518 3 C pz 412 3.812630 18 O s
188 3.676295 8 H s 268 -3.637839 11 N py
372 -3.403345 15 H s 103 -3.354875 4 C py
355 3.241879 14 N py 499 3.186770 21 O s
Vector 104 Occ=0.000000D+00 E= 1.572515D-01
MO Center= 4.7D-01, 1.2D-02, -5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.108024 14 N s 160 -7.386270 6 C px
103 7.090832 4 C py 266 6.272700 11 N s
74 -4.733603 3 C py 237 -4.687843 10 C s
470 3.970506 20 O s 441 -3.698630 19 O s
132 -3.504489 5 C py 45 3.426369 2 C py
Vector 105 Occ=0.000000D+00 E= 1.610821D-01
MO Center= -4.2D-02, 5.2D-01, -8.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.873716 12 N s 16 8.435418 1 C py
44 8.177959 2 C px 567 -4.907938 24 O s
392 4.843655 17 H s 266 -4.518280 11 N s
73 -4.043490 3 C px 45 -3.818464 2 C py
372 -3.622241 15 H s 101 3.543079 4 C s
Vector 106 Occ=0.000000D+00 E= 1.658076D-01
MO Center= -2.9D-01, -3.3D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.673472 12 N s 353 9.373250 14 N s
412 -6.628159 18 O s 237 6.421804 10 C s
567 -5.667729 24 O s 266 5.180690 11 N s
470 -5.120529 20 O s 46 -4.770056 2 C pz
17 4.639866 1 C pz 160 -4.635772 6 C px
Vector 107 Occ=0.000000D+00 E= 1.678372D-01
MO Center= -2.9D-01, 5.1D-01, -5.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.129760 1 C py 208 -9.651174 9 N s
237 -8.812465 10 C s 353 8.745402 14 N s
441 -7.427197 19 O s 17 6.612792 1 C pz
160 -6.538301 6 C px 46 -6.171378 2 C pz
355 5.665976 14 N py 538 4.740964 23 O s
Vector 108 Occ=0.000000D+00 E= 1.719727D-01
MO Center= -5.2D-02, 2.6D-01, 3.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.085559 9 N s 353 8.365472 14 N s
266 -7.363794 11 N s 45 -7.010375 2 C py
161 -6.756111 6 C py 103 -5.922053 4 C py
74 5.792031 3 C py 159 -5.110485 6 C s
470 -5.124259 20 O s 269 4.980810 11 N pz
Vector 109 Occ=0.000000D+00 E= 1.786234D-01
MO Center= 2.5D-01, -1.4D+00, -8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.129418 4 C py 74 -10.388300 3 C py
16 -8.271951 1 C py 132 -8.193316 5 C py
295 -7.377252 12 N s 45 6.795559 2 C py
188 -6.687068 8 H s 208 6.430349 9 N s
266 -4.961351 11 N s 538 4.258222 23 O s
Vector 110 Occ=0.000000D+00 E= 1.848680D-01
MO Center= -2.3D-01, -5.2D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.610192 12 N s 160 14.423403 6 C px
44 13.926473 2 C px 15 -12.957471 1 C px
16 -12.101079 1 C py 208 7.173244 9 N s
355 6.759867 14 N py 101 -6.645836 4 C s
353 -6.656442 14 N s 567 -5.711546 24 O s
Vector 111 Occ=0.000000D+00 E= 1.907378D-01
MO Center= -1.1D-02, 7.4D-02, 3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.442694 12 N s 46 -9.878068 2 C pz
17 9.508680 1 C pz 44 8.652979 2 C px
353 -8.671078 14 N s 45 -8.076977 2 C py
538 -7.635578 23 O s 208 -7.407977 9 N s
162 -7.134333 6 C pz 266 6.843259 11 N s
Vector 112 Occ=0.000000D+00 E= 1.922678D-01
MO Center= -2.0D-01, -4.1D-02, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.588593 12 N s 353 -9.261606 14 N s
237 -9.183714 10 C s 441 7.395974 19 O s
161 7.102880 6 C py 44 6.941988 2 C px
567 -6.196162 24 O s 355 -6.019902 14 N py
160 4.496695 6 C px 16 4.442281 1 C py
Vector 113 Occ=0.000000D+00 E= 1.986616D-01
MO Center= 5.3D-01, 5.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.413479 11 N s 208 -14.727186 9 N s
16 -12.309920 1 C py 237 9.655655 10 C s
101 -6.482626 4 C s 268 -6.139347 11 N py
355 -5.789662 14 N py 441 5.677006 19 O s
132 -5.521717 5 C py 161 4.903200 6 C py
Vector 114 Occ=0.000000D+00 E= 2.050032D-01
MO Center= -1.1D+00, -3.1D-01, 8.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.351608 6 C px 538 6.006572 23 O s
15 -5.345878 1 C px 297 -5.086006 12 N py
567 -4.902033 24 O s 353 -4.279748 14 N s
296 -3.589439 12 N px 17 -3.224160 1 C pz
209 2.960174 9 N px 382 -2.780517 16 H s
Vector 115 Occ=0.000000D+00 E= 2.070435D-01
MO Center= 6.2D-02, -7.2D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.847855 14 N s 160 -10.156475 6 C px
16 5.334238 1 C py 162 5.263027 6 C pz
15 5.078182 1 C px 412 -5.035781 18 O s
237 -4.881420 10 C s 103 -4.758536 4 C py
538 -4.739825 23 O s 74 4.672600 3 C py
Vector 116 Occ=0.000000D+00 E= 2.169842D-01
MO Center= 8.3D-01, -1.7D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.038395 1 C py 353 -13.853520 14 N s
160 8.265425 6 C px 295 -8.160690 12 N s
101 7.534612 4 C s 208 -7.424127 9 N s
237 -6.175747 10 C s 17 6.064697 1 C pz
14 5.692714 1 C s 72 5.246004 3 C s
Vector 117 Occ=0.000000D+00 E= 2.194155D-01
MO Center= 1.9D-01, -6.2D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.598682 1 C py 237 -12.795027 10 C s
353 -12.424064 14 N s 101 8.519013 4 C s
266 -8.032952 11 N s 160 5.921125 6 C px
17 -5.740473 1 C pz 72 5.751021 3 C s
161 5.454652 6 C py 14 5.145021 1 C s
Vector 118 Occ=0.000000D+00 E= 2.239029D-01
MO Center= 4.4D-01, 8.0D-03, -4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 13.141030 2 C px 295 11.549589 12 N s
16 10.377748 1 C py 160 9.805835 6 C px
266 -9.391528 11 N s 353 -7.605909 14 N s
46 -6.370692 2 C pz 15 -6.249198 1 C px
101 5.365620 4 C s 237 -4.980898 10 C s
Vector 119 Occ=0.000000D+00 E= 2.283663D-01
MO Center= -3.0D-01, 6.2D-02, -5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.464534 9 N s 266 -7.279707 11 N s
353 6.683988 14 N s 15 -6.630107 1 C px
161 -6.614456 6 C py 17 -6.174001 1 C pz
73 -5.985670 3 C px 44 5.527023 2 C px
269 4.947628 11 N pz 237 4.858636 10 C s
Vector 120 Occ=0.000000D+00 E= 2.358552D-01
MO Center= -2.3D-01, 3.8D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.443134 12 N s 16 9.366981 1 C py
353 8.789522 14 N s 45 -7.764833 2 C py
44 5.783384 2 C px 161 -5.690200 6 C py
160 -5.497917 6 C px 131 5.083403 5 C px
17 -5.013212 1 C pz 43 -4.775272 2 C s
Vector 121 Occ=0.000000D+00 E= 2.373921D-01
MO Center= -7.5D-02, -6.5D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.394575 1 C px 17 7.809871 1 C pz
44 -6.732960 2 C px 353 -6.210344 14 N s
162 -5.473000 6 C pz 159 5.243022 6 C s
46 -5.173378 2 C pz 266 5.176465 11 N s
178 -4.865308 7 H s 16 -4.345538 1 C py
Vector 122 Occ=0.000000D+00 E= 2.409631D-01
MO Center= -1.1D+00, 1.7D-01, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.805365 2 C px 15 -9.637591 1 C px
16 -7.491119 1 C py 45 -6.813712 2 C py
160 6.615041 6 C px 103 -6.453878 4 C py
208 6.378872 9 N s 210 -5.895051 9 N py
73 -5.192402 3 C px 295 5.136073 12 N s
Vector 123 Occ=0.000000D+00 E= 2.439859D-01
MO Center= -7.3D-01, -1.3D+00, -4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.589141 3 C py 45 -6.907078 2 C py
103 -6.686135 4 C py 131 5.100466 5 C px
297 4.568090 12 N py 188 -3.930622 8 H s
237 3.866197 10 C s 538 -2.968179 23 O s
187 -2.650835 8 H s 132 -2.419023 5 C py
Vector 124 Occ=0.000000D+00 E= 2.525955D-01
MO Center= -1.9D-01, -9.2D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.515166 1 C py 295 9.792991 12 N s
45 -9.656057 2 C py 74 8.670996 3 C py
131 8.278636 5 C px 101 8.226610 4 C s
103 -8.139261 4 C py 44 8.045434 2 C px
17 -7.829400 1 C pz 160 -7.626221 6 C px
Vector 125 Occ=0.000000D+00 E= 2.608471D-01
MO Center= 1.5D-01, -2.6D-02, 8.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.670479 10 C s 353 9.931771 14 N s
17 8.350785 1 C pz 46 -6.926683 2 C pz
161 -6.489925 6 C py 266 -6.117314 11 N s
132 5.677376 5 C py 159 -4.955483 6 C s
160 -4.802003 6 C px 43 -4.621453 2 C s
Vector 126 Occ=0.000000D+00 E= 2.624884D-01
MO Center= -1.4D-01, 3.4D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.885445 10 C s 210 -8.096644 9 N py
103 -7.819264 4 C py 16 -6.725830 1 C py
74 5.085010 3 C py 268 4.811584 11 N py
45 -4.758335 2 C py 355 4.442850 14 N py
233 4.368298 10 C s 14 -3.943807 1 C s
Vector 127 Occ=0.000000D+00 E= 2.641834D-01
MO Center= -2.5D-01, -6.3D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.992202 1 C py 237 -17.094237 10 C s
132 9.051720 5 C py 101 8.851677 4 C s
17 8.211705 1 C pz 74 7.591096 3 C py
353 7.010600 14 N s 161 -6.651093 6 C py
266 -5.748637 11 N s 233 -5.078475 10 C s
Vector 128 Occ=0.000000D+00 E= 2.700334D-01
MO Center= 7.0D-02, -2.4D-01, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 19.154637 1 C pz 162 -12.530221 6 C pz
46 -12.270382 2 C pz 266 10.206982 11 N s
211 -8.693949 9 N pz 208 -6.801016 9 N s
295 6.570037 12 N s 297 -4.817771 12 N py
74 -4.372873 3 C py 133 4.191569 5 C pz
Vector 129 Occ=0.000000D+00 E= 2.734260D-01
MO Center= -1.9D-01, -3.6D-02, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 14.717133 1 C px 16 11.058612 1 C py
266 -9.837564 11 N s 353 -8.286023 14 N s
17 7.540771 1 C pz 160 -6.687468 6 C px
101 6.453026 4 C s 295 6.449185 12 N s
131 5.720506 5 C px 46 -5.681886 2 C pz
Vector 130 Occ=0.000000D+00 E= 2.775972D-01
MO Center= 3.7D-01, -5.4D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.263765 9 N s 16 -9.674920 1 C py
132 -6.947386 5 C py 161 4.961039 6 C py
237 -4.985174 10 C s 17 -4.690057 1 C pz
46 4.639949 2 C pz 74 -4.527184 3 C py
297 -4.465763 12 N py 355 -4.256572 14 N py
Vector 131 Occ=0.000000D+00 E= 2.843337D-01
MO Center= 1.8D-01, 2.7D-01, 4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.566839 9 N s 16 -15.787660 1 C py
161 -7.920680 6 C py 101 -7.007882 4 C s
233 -6.893262 10 C s 355 6.669914 14 N py
353 6.618869 14 N s 103 -6.501790 4 C py
210 5.887291 9 N py 269 5.747402 11 N pz
Vector 132 Occ=0.000000D+00 E= 2.846564D-01
MO Center= 5.3D-01, -9.3D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.319287 1 C py 208 -13.682658 9 N s
353 13.233492 14 N s 161 -10.700937 6 C py
160 -8.743982 6 C px 355 8.757690 14 N py
441 -8.763508 19 O s 132 8.144284 5 C py
297 -7.157143 12 N py 131 6.604931 5 C px
Vector 133 Occ=0.000000D+00 E= 2.915543D-01
MO Center= -5.2D-01, 1.9D-01, -9.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.875260 1 C py 15 12.460734 1 C px
237 -9.915863 10 C s 160 -8.457600 6 C px
295 8.402663 12 N s 131 6.517960 5 C px
101 5.481138 4 C s 43 -5.202089 2 C s
208 -4.971422 9 N s 73 4.243676 3 C px
Vector 134 Occ=0.000000D+00 E= 2.950198D-01
MO Center= 6.1D-02, -1.0D+00, 6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.280624 11 N s 208 -13.493029 9 N s
15 -6.451261 1 C px 188 -6.471658 8 H s
132 -5.682560 5 C py 211 -5.679542 9 N pz
131 5.462771 5 C px 43 5.127310 2 C s
44 4.943772 2 C px 295 -4.534318 12 N s
Vector 135 Occ=0.000000D+00 E= 2.976292D-01
MO Center= -4.1D-01, -1.5D+00, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.863688 1 C py 73 -14.452107 3 C px
131 -9.539244 5 C px 132 9.129029 5 C py
102 7.453820 4 C px 161 -6.998325 6 C py
178 -7.019912 7 H s 208 -6.833186 9 N s
188 6.796601 8 H s 44 6.458888 2 C px
Vector 136 Occ=0.000000D+00 E= 3.019680D-01
MO Center= -1.2D-01, -9.6D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 17.443793 1 C px 44 -9.483552 2 C px
160 -8.339409 6 C px 297 8.214794 12 N py
324 -7.278723 13 O s 266 -7.059857 11 N s
161 6.782088 6 C py 296 6.703072 12 N px
353 -6.367684 14 N s 73 5.940538 3 C px
Vector 137 Occ=0.000000D+00 E= 3.046970D-01
MO Center= -1.9D-01, -4.9D-01, -9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.158099 1 C py 208 -13.015849 9 N s
295 11.393824 12 N s 74 8.778188 3 C py
44 8.532537 2 C px 101 8.473307 4 C s
43 -7.905674 2 C s 132 7.672032 5 C py
45 -7.545528 2 C py 159 -6.204163 6 C s
Vector 138 Occ=0.000000D+00 E= 3.125782D-01
MO Center= 2.3D-01, 8.1D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.335748 9 N s 16 -15.729321 1 C py
269 8.528953 11 N pz 160 7.665875 6 C px
266 -7.596157 11 N s 237 7.396506 10 C s
355 7.268675 14 N py 101 -7.158918 4 C s
14 -6.047732 1 C s 161 -5.560523 6 C py
Vector 139 Occ=0.000000D+00 E= 3.196330D-01
MO Center= -6.2D-01, -7.7D-02, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.530758 11 N s 208 -11.536935 9 N s
15 9.658886 1 C px 160 -8.820852 6 C px
296 8.746152 12 N px 295 8.545401 12 N s
74 8.146415 3 C py 297 7.737315 12 N py
538 -7.304711 23 O s 353 7.180601 14 N s
Vector 140 Occ=0.000000D+00 E= 3.271334D-01
MO Center= -7.1D-01, 6.7D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.837153 11 N s 210 -9.632452 9 N py
15 -9.214058 1 C px 353 7.113274 14 N s
237 6.866364 10 C s 160 6.720871 6 C px
17 6.137525 1 C pz 131 -5.231130 5 C px
297 4.849920 12 N py 46 -4.739435 2 C pz
Vector 141 Occ=0.000000D+00 E= 3.307346D-01
MO Center= 2.6D-01, 5.2D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -8.461674 10 C s 295 8.500216 12 N s
266 -7.373386 11 N s 210 7.043243 9 N py
162 6.747882 6 C pz 353 5.138475 14 N s
10 4.776360 1 C s 44 4.314111 2 C px
269 4.246084 11 N pz 297 3.964918 12 N py
Vector 142 Occ=0.000000D+00 E= 3.319313D-01
MO Center= 5.2D-01, 2.8D-01, 5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.430132 2 C px 15 -8.912021 1 C px
295 7.870725 12 N s 210 6.759940 9 N py
354 -5.512360 14 N px 160 5.384440 6 C px
211 -5.179687 9 N pz 353 4.864077 14 N s
73 -4.527509 3 C px 296 -4.506950 12 N px
Vector 143 Occ=0.000000D+00 E= 3.348601D-01
MO Center= 5.5D-01, 1.3D+00, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.936029 11 N s 16 -23.052458 1 C py
101 -12.171223 4 C s 208 -12.000728 9 N s
211 -10.552750 9 N pz 268 -8.444590 11 N py
269 -6.610995 11 N pz 209 -6.354632 9 N px
14 -5.980578 1 C s 267 -5.896320 11 N px
Vector 144 Occ=0.000000D+00 E= 3.369178D-01
MO Center= -1.5D-01, 6.4D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 51.391615 11 N s 16 -40.141631 1 C py
101 -21.940031 4 C s 211 -15.219845 9 N pz
14 -14.858151 1 C s 237 12.184208 10 C s
160 9.321952 6 C px 210 -9.170617 9 N py
297 9.034319 12 N py 72 -8.921064 3 C s
Vector 145 Occ=0.000000D+00 E= 3.430464D-01
MO Center= -3.9D-01, -5.4D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.801790 6 C px 16 10.271251 1 C py
266 -7.732251 11 N s 17 6.942719 1 C pz
46 -6.078612 2 C pz 354 -5.857155 14 N px
103 5.791301 4 C py 15 -5.405720 1 C px
237 -5.326716 10 C s 102 5.125587 4 C px
Vector 146 Occ=0.000000D+00 E= 3.456164D-01
MO Center= -2.2D-01, -4.3D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.434839 11 N s 16 -13.854223 1 C py
210 -7.828961 9 N py 324 -7.848256 13 O s
101 -7.698446 4 C s 131 -7.619442 5 C px
14 -7.396917 1 C s 160 6.074244 6 C px
44 -5.989434 2 C px 353 5.947859 14 N s
Vector 147 Occ=0.000000D+00 E= 3.531703D-01
MO Center= -1.2D-01, 3.2D-01, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.538611 11 N s 210 -8.405743 9 N py
268 5.935343 11 N py 14 -5.887617 1 C s
103 5.569889 4 C py 353 5.552661 14 N s
499 -5.206873 21 O s 208 4.967509 9 N s
16 -4.913032 1 C py 324 4.932802 13 O s
Vector 148 Occ=0.000000D+00 E= 3.593581D-01
MO Center= 3.0D-01, 3.0D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.495959 9 N s 266 -13.855772 11 N s
16 -12.949718 1 C py 210 10.389399 9 N py
237 8.781256 10 C s 268 -8.077350 11 N py
160 7.746656 6 C px 295 -7.046471 12 N s
269 6.743815 11 N pz 354 -6.395740 14 N px
Vector 149 Occ=0.000000D+00 E= 3.627699D-01
MO Center= -7.8D-01, -9.7D-02, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.685555 11 N s 237 13.170197 10 C s
45 -12.105703 2 C py 16 -10.949480 1 C py
101 -7.691302 4 C s 103 -7.251141 4 C py
14 -7.085275 1 C s 74 7.047400 3 C py
155 5.812250 6 C s 209 -5.680208 9 N px
Vector 150 Occ=0.000000D+00 E= 3.707701D-01
MO Center= -2.0D-01, -2.4D-01, -6.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.901369 1 C py 208 -18.803652 9 N s
266 14.494759 11 N s 237 -13.318306 10 C s
353 9.668638 14 N s 412 -7.383068 18 O s
101 7.197013 4 C s 103 5.948081 4 C py
355 -5.804184 14 N py 296 -4.990510 12 N px
Vector 151 Occ=0.000000D+00 E= 3.744155D-01
MO Center= -1.4D-01, -9.3D-02, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.827881 11 N s 208 -17.334080 9 N s
160 -11.489831 6 C px 211 -7.693665 9 N pz
15 7.307402 1 C px 44 -6.234464 2 C px
354 6.039232 14 N px 209 -5.793539 9 N px
237 5.200632 10 C s 295 -4.987574 12 N s
Vector 152 Occ=0.000000D+00 E= 3.792194D-01
MO Center= -8.2D-02, 5.0D-01, 5.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 15.304834 4 C py 74 -12.592383 3 C py
132 -9.153818 5 C py 45 8.492302 2 C py
208 -8.414721 9 N s 161 7.818573 6 C py
44 -7.111469 2 C px 297 -6.784490 12 N py
499 6.712934 21 O s 73 6.598640 3 C px
Vector 153 Occ=0.000000D+00 E= 3.840637D-01
MO Center= 6.9D-01, 9.8D-01, -2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.166865 11 N s 208 -15.834569 9 N s
268 -11.227774 11 N py 353 8.062631 14 N s
412 -7.741560 18 O s 211 -7.659346 9 N pz
470 -7.645572 20 O s 295 7.399317 12 N s
355 -5.654481 14 N py 356 -5.525335 14 N pz
Vector 154 Occ=0.000000D+00 E= 3.860962D-01
MO Center= -3.3D-01, 6.6D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.098222 11 N s 208 -19.211176 9 N s
237 11.766795 10 C s 211 -11.658021 9 N pz
209 -9.727830 9 N px 17 9.185080 1 C pz
16 -7.785924 1 C py 268 -7.651992 11 N py
74 -6.666355 3 C py 101 -6.349408 4 C s
Vector 155 Occ=0.000000D+00 E= 3.882255D-01
MO Center= 7.3D-01, 4.4D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 35.175056 1 C py 208 -27.728933 9 N s
101 15.631396 4 C s 353 -14.139557 14 N s
237 -14.013945 10 C s 295 10.440263 12 N s
72 8.974866 3 C s 14 8.270666 1 C s
44 7.263023 2 C px 15 6.956856 1 C px
Vector 156 Occ=0.000000D+00 E= 4.046085D-01
MO Center= -9.6D-01, 7.1D-01, 5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 30.165788 12 N s 567 -11.806849 24 O s
44 9.780820 2 C px 538 -9.388924 23 O s
45 -8.846626 2 C py 17 -6.925284 1 C pz
267 6.400335 11 N px 353 -6.027937 14 N s
237 -5.511204 10 C s 296 -5.383696 12 N px
Vector 157 Occ=0.000000D+00 E= 4.067128D-01
MO Center= 6.5D-02, 4.1D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 37.164784 11 N s 208 -17.688304 9 N s
470 -16.224477 20 O s 103 -12.210604 4 C py
268 -7.845155 11 N py 209 -6.779700 9 N px
210 -6.744257 9 N py 45 -6.685923 2 C py
237 6.597080 10 C s 74 6.294517 3 C py
Vector 158 Occ=0.000000D+00 E= 4.088945D-01
MO Center= 7.0D-01, 5.5D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 30.723146 1 C py 266 -27.455428 11 N s
353 23.942547 14 N s 101 17.396089 4 C s
295 16.322371 12 N s 44 15.934866 2 C px
208 -14.896133 9 N s 74 14.508624 3 C py
132 13.148856 5 C py 441 -11.714657 19 O s
Vector 159 Occ=0.000000D+00 E= 4.111535D-01
MO Center= 3.7D-01, -2.7D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 22.278835 6 C px 15 -18.616645 1 C px
44 16.882904 2 C px 353 -14.954596 14 N s
17 13.633623 1 C pz 354 -11.287431 14 N px
237 11.088228 10 C s 296 -11.109388 12 N px
162 -10.934113 6 C pz 46 -9.537047 2 C pz
Vector 160 Occ=0.000000D+00 E= 4.277505D-01
MO Center= 5.4D-01, 1.3D-01, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.791455 9 N s 16 -20.821976 1 C py
353 20.126930 14 N s 237 15.867964 10 C s
269 12.690698 11 N pz 161 -12.426388 6 C py
17 -11.365107 1 C pz 101 -11.154977 4 C s
14 -9.836682 1 C s 72 -7.748838 3 C s
Vector 161 Occ=0.000000D+00 E= 4.355209D-01
MO Center= 8.0D-01, 3.6D-04, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 30.882398 1 C py 266 -23.234994 11 N s
353 16.592767 14 N s 101 14.842651 4 C s
412 -10.815721 18 O s 470 9.599480 20 O s
268 8.113375 11 N py 295 -7.752530 12 N s
441 -7.281247 19 O s 209 7.055947 9 N px
Vector 162 Occ=0.000000D+00 E= 4.406440D-01
MO Center= -3.6D-01, -1.5D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.010481 12 N s 210 10.970824 9 N py
353 10.701718 14 N s 567 -10.344365 24 O s
268 -9.488768 11 N py 412 -9.291142 18 O s
208 8.115300 9 N s 470 -7.732288 20 O s
160 -7.607759 6 C px 355 -7.552957 14 N py
Vector 163 Occ=0.000000D+00 E= 4.510408D-01
MO Center= 7.5D-02, 2.9D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.700630 12 N s 45 -11.967961 2 C py
44 11.676518 2 C px 268 -10.183402 11 N py
470 -10.179406 20 O s 237 8.135536 10 C s
160 8.046882 6 C px 499 7.549660 21 O s
10 7.444647 1 C s 15 -7.161805 1 C px
Vector 164 Occ=0.000000D+00 E= 4.613745D-01
MO Center= -2.6D-01, -2.4D-01, -4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.257874 11 N s 16 -14.405480 1 C py
295 10.948484 12 N s 101 -8.355615 4 C s
211 -8.365420 9 N pz 353 7.944865 14 N s
441 -7.147289 19 O s 14 -5.515245 1 C s
45 -5.193430 2 C py 68 -4.887505 3 C s
Vector 165 Occ=0.000000D+00 E= 4.620415D-01
MO Center= -6.8D-01, -2.1D-01, 6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 22.136896 12 N s 210 -10.962495 9 N py
16 9.643566 1 C py 45 -9.549013 2 C py
538 -9.390489 23 O s 44 9.288390 2 C px
567 -8.609224 24 O s 10 -8.221675 1 C s
208 -7.482821 9 N s 268 6.638413 11 N py
Vector 166 Occ=0.000000D+00 E= 4.683546D-01
MO Center= -4.1D-01, -5.6D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.399386 12 N s 538 -12.060240 23 O s
266 11.174990 11 N s 45 -10.908410 2 C py
44 10.039034 2 C px 297 7.314329 12 N py
103 -7.172759 4 C py 74 6.825253 3 C py
68 -5.724217 3 C s 10 -5.493075 1 C s
Vector 167 Occ=0.000000D+00 E= 4.801577D-01
MO Center= 4.5D-01, -6.3D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.648220 11 N s 353 14.410543 14 N s
441 -9.542927 19 O s 16 -8.781068 1 C py
15 -7.738228 1 C px 101 -7.687747 4 C s
210 -7.589973 9 N py 470 -7.563717 20 O s
237 7.359500 10 C s 269 -6.135538 11 N pz
Vector 168 Occ=0.000000D+00 E= 4.819593D-01
MO Center= 1.4D-01, 5.0D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 20.187711 14 N s 441 -12.817529 19 O s
499 9.947940 21 O s 160 -8.669718 6 C px
268 -7.930833 11 N py 161 -7.885483 6 C py
470 -7.864724 20 O s 16 6.377562 1 C py
269 6.155400 11 N pz 266 -5.684308 11 N s
Vector 169 Occ=0.000000D+00 E= 4.869563D-01
MO Center= -2.6D-01, -4.6D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.196123 11 N s 353 12.708184 14 N s
441 -12.054521 19 O s 470 -9.999255 20 O s
16 -8.231001 1 C py 567 -7.297451 24 O s
538 7.209609 23 O s 268 -6.073825 11 N py
101 -6.042110 4 C s 355 5.917983 14 N py
Vector 170 Occ=0.000000D+00 E= 4.926012D-01
MO Center= 2.0D-01, -2.6D-01, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.352284 1 C py 412 -15.863326 18 O s
160 -12.497891 6 C px 353 11.660660 14 N s
355 -10.630594 14 N py 210 10.006370 9 N py
101 8.868624 4 C s 441 7.839353 19 O s
295 7.781670 12 N s 354 7.542410 14 N px
Vector 171 Occ=0.000000D+00 E= 4.941259D-01
MO Center= -6.6D-01, -2.3D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 22.740277 23 O s 297 -16.268403 12 N py
295 -14.655370 12 N s 412 -11.866466 18 O s
441 10.867714 19 O s 567 -10.855061 24 O s
355 -10.453350 14 N py 45 8.514740 2 C py
44 -7.625056 2 C px 353 7.106850 14 N s
Vector 172 Occ=0.000000D+00 E= 5.029018D-01
MO Center= -1.0D+00, -3.4D-02, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 17.336943 24 O s 297 14.501113 12 N py
538 -13.901756 23 O s 296 11.183532 12 N px
499 -9.995529 21 O s 16 -8.687219 1 C py
44 -8.597387 2 C px 353 8.382605 14 N s
266 7.803944 11 N s 237 7.099307 10 C s
center of mass
--------------
x = -0.02713135 y = -0.03461220 z = 0.02215874
moments of inertia (a.u.)
------------------
3959.193251940836 -251.287440671705 477.117094806472
-251.287440671705 3695.028101323241 -511.194981469357
477.117094806472 -511.194981469357 6440.086224132635
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.382991 2.558354 2.558354 -5.499698
1 0 1 0 -2.126399 2.024667 2.024667 -6.175734
1 0 0 1 -1.544638 0.227930 0.227930 -2.000498
2 2 0 0 -90.364391 -827.706727 -827.706727 1565.049063
2 1 1 0 -6.548597 -61.583793 -61.583793 116.618989
2 1 0 1 1.650392 119.934727 119.934727 -238.219062
2 0 2 0 -69.701680 -921.999885 -921.999885 1774.298090
2 0 1 1 -3.958869 -124.700613 -124.700613 245.442356
2 0 0 2 -77.430960 -196.816031 -196.816031 316.201103
Line search:
step= 1.00 grad=-2.5D-04 hess= 1.2D-04 energy= -1015.929025 mode=accept
new step= 1.00 predicted energy= -1015.929025
--------
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 -0.11186996 0.07573352 -0.15114026
2 C 6.0000 -1.32650227 -0.60354586 0.06272666
3 C 6.0000 -1.44159238 -1.98022929 -0.02677246
4 C 6.0000 -0.31995750 -2.74995136 -0.30460322
5 C 6.0000 0.90125037 -2.12417952 -0.51556145
6 C 6.0000 0.98968215 -0.74369824 -0.45863261
7 H 1.0000 -2.39743457 -2.44697364 0.14537482
8 H 1.0000 1.79469427 -2.68412674 -0.74817475
9 N 7.0000 -0.01446227 1.47872467 -0.06961771
10 C 6.0000 -0.50725423 2.39846683 -1.08660541
11 N 7.0000 0.65233020 2.01264133 1.01122295
12 N 7.0000 -2.58210900 0.11314179 0.45540291
13 O 8.0000 -0.48049587 -4.09541299 -0.35930790
14 N 7.0000 2.33646018 -0.18593738 -0.80053231
15 H 1.0000 -1.22427711 3.09208213 -0.65584900
16 H 1.0000 -0.99156998 1.80310585 -1.85630861
17 H 1.0000 0.32567601 2.94694651 -1.52356971
18 O 8.0000 3.24447046 -0.99456346 -0.93195350
19 O 8.0000 2.45336494 1.01662192 -0.96179437
20 O 8.0000 1.05841124 1.22369727 1.85907866
21 O 8.0000 0.77113648 3.22646286 1.02892794
22 H 1.0000 0.35659477 -4.53065326 -0.55249979
23 O 8.0000 -2.51896824 1.30083726 0.72576351
24 O 8.0000 -3.60567768 -0.55439385 0.49436198
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1423.2712157461
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-5.4996982266 -6.1757335366 -2.0004982459
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.929025071841
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.211404 0.143116 -0.285614 -0.000378 0.000801 -0.000134
2 C -2.506726 -1.140536 0.118536 0.000691 -0.000548 -0.001666
3 C -2.724215 -3.742091 -0.050593 0.000067 -0.000034 -0.000534
4 C -0.604632 -5.196655 -0.575617 0.000205 0.001176 -0.000094
5 C 1.703116 -4.014117 -0.974270 -0.000103 -0.000668 0.000914
6 C 1.870228 -1.405386 -0.866690 -0.000674 -0.000982 0.001840
7 H -4.530494 -4.624110 0.274719 0.000072 0.000123 0.000211
8 H 3.391480 -5.072264 -1.413845 0.000238 0.000165 -0.000252
9 N -0.027330 2.794384 -0.131558 -0.000784 -0.001214 -0.001018
10 C -0.958572 4.532445 -2.053386 -0.001363 0.000297 0.000153
11 N 1.232725 3.803341 1.910934 0.000805 0.000260 0.000844
12 N -4.879478 0.213807 0.860587 -0.001008 0.000183 0.000232
13 O -0.908006 -7.739208 -0.678993 -0.000133 -0.001499 0.000051
14 N 4.415270 -0.351371 -1.512787 0.000867 -0.000236 -0.000477
15 H -2.313548 5.843188 -1.239375 -0.000253 0.000155 0.000240
16 H -1.873796 3.407376 -3.507915 -0.000108 -0.000305 -0.000340
17 H 0.615438 5.568921 -2.879129 0.000271 0.000111 -0.000014
18 O 6.131160 -1.879452 -1.761137 -0.000106 0.000193 -0.000938
19 O 4.636187 1.921137 -1.817528 0.000874 0.000612 0.000550
20 O 2.000107 2.312453 3.513149 -0.000157 0.000793 0.000147
21 O 1.457237 6.097131 1.944392 0.000506 -0.000339 0.000300
22 H 0.673866 -8.561693 -1.044073 0.000267 -0.000033 -0.000179
23 O -4.760160 2.458226 1.371494 0.000808 0.000809 -0.000412
24 O -6.813743 -1.047652 0.934209 -0.000603 0.000180 0.000574
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.29 |
----------------------------------------
| WALL | 0.03 | 64.30 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -1015.92902507 -1.3D-04 0.00188 0.00049 0.01638 0.05993 2986.2
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 1.40801 -0.00074
2 Stretch 1 6 1.40692 0.00090
3 Stretch 1 9 1.40873 -0.00030
4 Stretch 2 3 1.38438 0.00041
5 Stretch 2 12 1.49813 0.00134
6 Stretch 3 4 1.38843 0.00065
7 Stretch 3 7 1.07755 -0.00008
8 Stretch 4 5 1.38832 -0.00002
9 Stretch 4 13 1.35611 0.00151
10 Stretch 5 6 1.38448 0.00031
11 Stretch 5 8 1.07976 0.00017
12 Stretch 6 14 1.49727 0.00188
13 Stretch 9 10 1.45706 0.00062
14 Stretch 9 11 1.37764 0.00185
15 Stretch 10 15 1.08663 0.00036
16 Stretch 10 16 1.08695 0.00046
17 Stretch 10 17 1.08883 0.00027
18 Stretch 11 20 1.22727 -0.00046
19 Stretch 11 21 1.21975 -0.00028
20 Stretch 12 23 1.21971 0.00074
21 Stretch 12 24 1.22263 0.00043
22 Stretch 13 22 0.96306 0.00028
23 Stretch 14 18 1.22296 -0.00011
24 Stretch 14 19 1.21894 0.00062
25 Bend 1 2 3 122.79629 0.00025
26 Bend 1 2 12 122.14265 -0.00149
27 Bend 1 6 5 122.66470 -0.00019
28 Bend 1 6 14 122.49316 0.00044
29 Bend 1 9 10 124.39409 -0.00024
30 Bend 1 9 11 117.70046 0.00018
31 Bend 2 1 6 115.31727 0.00012
32 Bend 2 1 9 122.09560 -0.00113
33 Bend 2 3 4 119.80689 -0.00007
34 Bend 2 3 7 119.61437 -0.00003
35 Bend 2 12 23 118.72092 -0.00095
36 Bend 2 12 24 116.66810 0.00085
37 Bend 3 2 12 115.02398 0.00124
38 Bend 3 4 5 119.41471 -0.00011
39 Bend 3 4 13 117.54660 0.00032
40 Bend 4 3 7 120.55963 0.00009
41 Bend 4 5 6 119.95857 0.00001
42 Bend 4 5 8 121.79161 0.00014
43 Bend 4 13 22 110.70660 -0.00009
44 Bend 5 4 13 123.03849 -0.00021
45 Bend 5 6 14 114.80350 -0.00025
46 Bend 6 1 9 122.58602 0.00101
47 Bend 6 5 8 118.23511 -0.00016
48 Bend 6 14 18 116.49198 -0.00006
49 Bend 6 14 19 118.94632 0.00044
50 Bend 9 10 15 110.45112 -0.00007
51 Bend 9 10 16 107.40985 -0.00002
52 Bend 9 10 17 109.83771 -0.00007
53 Bend 9 11 20 116.93760 0.00029
54 Bend 9 11 21 116.37258 0.00018
55 Bend 10 9 11 117.81752 0.00007
56 Bend 15 10 16 109.65320 0.00006
57 Bend 15 10 17 110.01847 0.00006
58 Bend 16 10 17 109.42565 0.00003
59 Bend 18 14 19 124.53382 -0.00038
60 Bend 20 11 21 126.68843 -0.00047
61 Bend 23 12 24 124.60587 0.00010
62 Torsion 1 2 3 4 1.68929 -0.00007
63 Torsion 1 2 3 7 -179.89144 -0.00008
64 Torsion 1 2 12 23 -7.36552 0.00027
65 Torsion 1 2 12 24 173.41919 0.00026
66 Torsion 1 6 5 4 2.00698 -0.00004
67 Torsion 1 6 5 8 -179.36334 -0.00009
68 Torsion 1 6 14 18 173.66264 0.00056
69 Torsion 1 6 14 19 -8.17044 0.00048
70 Torsion 1 9 10 15 122.52066 -0.00009
71 Torsion 1 9 10 16 2.97493 -0.00011
72 Torsion 1 9 10 17 -115.95010 -0.00011
73 Torsion 1 9 11 20 -3.37847 -0.00009
74 Torsion 1 9 11 21 177.02264 -0.00011
75 Torsion 2 1 6 5 -1.56901 0.00002
76 Torsion 2 1 6 14 176.05165 -0.00012
77 Torsion 2 1 9 10 -74.96403 0.00049
78 Torsion 2 1 9 11 108.52818 0.00035
79 Torsion 2 3 4 5 -1.25848 0.00005
80 Torsion 2 3 4 13 178.90208 0.00005
81 Torsion 3 2 1 6 -0.28611 0.00003
82 Torsion 3 2 1 9 179.34063 -0.00002
83 Torsion 3 2 12 23 170.47689 0.00020
84 Torsion 3 2 12 24 -8.73841 0.00019
85 Torsion 3 4 5 6 -0.52718 0.00000
86 Torsion 3 4 5 8 -179.10679 0.00006
87 Torsion 3 4 13 22 -179.68140 -0.00005
88 Torsion 4 3 2 12 -176.13739 0.00004
89 Torsion 4 5 6 14 -175.78229 0.00007
90 Torsion 5 4 3 7 -179.66256 0.00007
91 Torsion 5 4 13 22 0.48544 -0.00006
92 Torsion 5 6 1 9 178.80628 0.00008
93 Torsion 5 6 14 18 -8.54386 0.00043
94 Torsion 5 6 14 19 169.62307 0.00036
95 Torsion 6 1 2 12 177.38801 -0.00002
96 Torsion 6 1 9 10 104.63552 0.00044
97 Torsion 6 1 9 11 -71.87227 0.00029
98 Torsion 6 5 4 13 179.30301 0.00000
99 Torsion 7 3 2 12 2.28188 0.00002
100 Torsion 7 3 4 13 0.49800 0.00007
101 Torsion 8 5 4 13 0.72339 0.00006
102 Torsion 8 5 6 14 2.84738 0.00002
103 Torsion 9 1 2 12 -2.98525 -0.00007
104 Torsion 9 1 6 14 -3.57306 -0.00006
105 Torsion 10 9 11 20 179.87946 -0.00021
106 Torsion 10 9 11 21 0.28058 -0.00023
107 Torsion 11 9 10 15 -60.97531 0.00005
108 Torsion 11 9 10 16 179.47896 0.00003
109 Torsion 11 9 10 17 60.55393 0.00004
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.44779E-07
Largest S eigenvalue : 4.73405E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.45D-07 3.73D-07 4.51D-07 1.64D-06 3.36D-06 4.73D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 2909.6
Time prior to 1st pass: 2909.6
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9275144851 -2.44D+03 5.22D-04 1.15D-02 2934.7
d= 0,ls=0.0,diis 2 -1015.9291299093 -1.62D-03 8.18D-05 3.24D-04 2956.2
d= 0,ls=0.0,diis 3 -1015.9290093026 1.21D-04 5.28D-05 1.73D-03 2977.7
d= 0,ls=0.0,diis 4 -1015.9291685120 -1.59D-04 1.20D-05 5.38D-05 2999.2
d= 0,ls=0.0,diis 5 -1015.9291722234 -3.71D-06 5.51D-06 1.54D-05 3020.7
d= 0,ls=0.0,diis 6 -1015.9291737454 -1.52D-06 2.51D-06 2.02D-06 3042.2
d= 0,ls=0.0,diis 7 -1015.9291739184 -1.73D-07 1.17D-06 3.81D-07 3063.6
Total DFT energy = -1015.929173918376
One electron energy = -4214.191480794485
Coulomb energy = 1903.177254151901
Exchange-Corr. energy = -127.862493140665
Nuclear repulsion energy = 1422.947545864872
Numeric. integr. density = 131.999983547377
Total iterative time = 154.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023628D+01
MO Center= -4.8D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565251 10 C s 225 0.452895 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273460D+00
MO Center= 1.0D+00, 6.2D-02, -4.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.326963 14 N s 433 0.224755 19 O s
404 0.220939 18 O s 287 0.205612 12 N s
Vector 20 Occ=2.000000D+00 E=-1.273023D+00
MO Center= -1.3D+00, 1.5D-01, 1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.331125 12 N s 530 0.227466 23 O s
559 0.225023 24 O s 345 -0.206416 14 N s
Vector 21 Occ=2.000000D+00 E=-1.260992D+00
MO Center= 7.2D-01, 2.0D+00, 1.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400113 11 N s 491 0.248666 21 O s
462 0.237583 20 O s
Vector 22 Occ=2.000000D+00 E=-1.128203D+00
MO Center= -3.2D-01, -3.9D+00, -3.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504721 13 O s 320 0.351696 13 O s
312 -0.171459 13 O s
Vector 23 Occ=2.000000D+00 E=-1.099819D+00
MO Center= 1.5D+00, 1.0D-02, -6.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.315400 18 O s 433 -0.312765 19 O s
437 -0.238263 19 O s 408 0.236173 18 O s
347 -0.176018 14 N py 559 0.159167 24 O s
530 -0.156870 23 O s
Vector 24 Occ=2.000000D+00 E=-1.099395D+00
MO Center= -1.8D+00, 1.9D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 -0.314825 23 O s 559 0.316367 24 O s
534 -0.235613 23 O s 563 0.231030 24 O s
289 -0.164438 12 N py 404 -0.160311 18 O s
433 0.160555 19 O s
Vector 25 Occ=2.000000D+00 E=-1.078715D+00
MO Center= 7.8D-01, 2.1D+00, 1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.349956 21 O s 462 -0.347394 20 O s
466 -0.256883 20 O s 495 0.253916 21 O s
260 0.201766 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016203D+00
MO Center= 9.9D-02, 1.3D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.403369 9 N s 204 0.243235 9 N s
6 0.174862 1 C s 208 -0.159965 9 N s
Vector 27 Occ=2.000000D+00 E=-9.397659D-01
MO Center= -1.5D-01, -8.6D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.214709 2 C s 151 0.214657 6 C s
64 0.184478 3 C s 122 0.185320 5 C s
Vector 28 Occ=2.000000D+00 E=-8.726137D-01
MO Center= -1.7D-01, -7.8D-01, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.261068 2 C s 151 0.261207 6 C s
64 -0.165463 3 C s 122 0.164321 5 C s
353 -0.154655 14 N s
Vector 29 Occ=2.000000D+00 E=-8.331149D-01
MO Center= -2.2D-01, -1.3D+00, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278166 4 C s 6 -0.188504 1 C s
64 0.172377 3 C s 122 0.165052 5 C s
Vector 30 Occ=2.000000D+00 E=-7.739556D-01
MO Center= -5.0D-02, 1.4D+00, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.260104 10 C s 258 -0.203913 11 N s
203 -0.157143 9 N pz
Vector 31 Occ=2.000000D+00 E=-7.689203D-01
MO Center= -2.5D-01, 6.3D-01, -3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.263089 10 C s 6 -0.222876 1 C s
Vector 32 Occ=2.000000D+00 E=-7.530115D-01
MO Center= 1.8D-02, -1.5D+00, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280128 5 C s 64 -0.254337 3 C s
345 -0.166541 14 N s
Vector 33 Occ=2.000000D+00 E=-6.984189D-01
MO Center= -4.4D-01, -1.0D+00, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.213566 4 C s 318 0.153631 13 O py
Vector 34 Occ=2.000000D+00 E=-6.495507D-01
MO Center= -2.7D-01, -6.6D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.164603 12 N s
Vector 35 Occ=2.000000D+00 E=-6.374924D-01
MO Center= 5.0D-01, -3.2D-01, -3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.222367 14 N s 437 -0.182120 19 O s
408 -0.176129 18 O s 433 -0.169792 19 O s
404 -0.165529 18 O s
Vector 36 Occ=2.000000D+00 E=-6.157418D-01
MO Center= -7.0D-01, -9.6D-01, -7.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.210944 1 C py 563 0.188949 24 O s
287 -0.171020 12 N s 559 0.167706 24 O s
534 0.161548 23 O s 208 -0.151690 9 N s
Vector 37 Occ=2.000000D+00 E=-5.896774D-01
MO Center= 2.4D-01, -3.7D-01, -1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.149993 9 N s 153 -0.137706 6 C py
348 -0.136605 14 N pz 534 -0.135393 23 O s
Vector 38 Occ=2.000000D+00 E=-5.866963D-01
MO Center= 6.8D-01, 1.4D+00, 8.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.326681 9 N s 466 -0.249412 20 O s
462 -0.230373 20 O s 258 0.226645 11 N s
495 -0.218277 21 O s 266 -0.197783 11 N s
491 -0.197888 21 O s 262 0.159691 11 N s
Vector 39 Occ=2.000000D+00 E=-5.778480D-01
MO Center= 1.5D-01, 4.6D-02, -2.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.131219 14 N s 346 0.130423 14 N px
7 0.121242 1 C px
Vector 40 Occ=2.000000D+00 E=-5.755076D-01
MO Center= -2.2D+00, 1.4D-01, 3.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.311802 12 N pz 286 0.205123 12 N pz
294 0.192355 12 N pz 562 0.165510 24 O pz
Vector 41 Occ=2.000000D+00 E=-5.730624D-01
MO Center= 1.9D+00, -1.4D-01, -5.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.261753 14 N pz 266 0.193666 11 N s
344 0.171783 14 N pz 352 0.166608 14 N pz
407 0.152400 18 O pz
Vector 42 Occ=2.000000D+00 E=-5.645436D-01
MO Center= 1.1D+00, 9.6D-01, 3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.222524 11 N px 408 -0.171194 18 O s
Vector 43 Occ=2.000000D+00 E=-5.587727D-01
MO Center= -1.8D+00, -1.0D+00, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.234320 24 O s 559 0.196950 24 O s
288 0.181012 12 N px 16 0.161778 1 C py
Vector 44 Occ=2.000000D+00 E=-5.536760D-01
MO Center= -5.5D-02, 1.7D+00, 1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.184988 21 O s 491 0.154286 21 O s
260 -0.152988 11 N py
Vector 45 Occ=2.000000D+00 E=-5.491504D-01
MO Center= 6.4D-01, 3.6D-02, -3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.218524 19 O s 347 -0.188846 14 N py
435 0.177062 19 O py 433 0.170961 19 O s
534 0.150092 23 O s
Vector 46 Occ=2.000000D+00 E=-5.328435D-01
MO Center= 2.5D-01, -2.0D-01, 1.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.138858 19 O s 15 -0.126084 1 C px
Vector 47 Occ=2.000000D+00 E=-5.144465D-01
MO Center= -4.0D-02, 6.3D-01, 5.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.182075 20 O s 495 -0.174806 21 O s
260 0.153229 11 N py 493 -0.151236 21 O py
Vector 48 Occ=2.000000D+00 E=-4.858046D-01
MO Center= -5.2D-01, -3.5D-01, -4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153893 3 C py
Vector 49 Occ=2.000000D+00 E=-4.790922D-01
MO Center= -3.3D-01, -2.5D+00, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.239485 13 O pz 323 0.207418 13 O pz
96 0.203997 4 C pz 16 -0.170080 1 C py
315 0.163198 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.673987D-01
MO Center= -4.5D-02, -8.4D-01, -3.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.145265 10 C px
Vector 51 Occ=2.000000D+00 E=-4.560242D-01
MO Center= -3.2D-01, 9.6D-01, -6.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.189053 10 C px 370 -0.153270 15 H s
Vector 52 Occ=2.000000D+00 E=-4.438795D-01
MO Center= -4.4D-01, 1.8D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222697 10 C py 380 -0.221361 16 H s
266 0.162730 11 N s 227 0.159151 10 C py
379 -0.151448 16 H s
Vector 53 Occ=2.000000D+00 E=-4.341006D-01
MO Center= -4.1D-01, -3.1D+00, -3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.257693 13 O px 320 -0.217030 13 O s
321 0.204539 13 O px 98 -0.180767 4 C px
313 0.180622 13 O px 94 -0.166444 4 C px
Vector 54 Occ=2.000000D+00 E=-4.121049D-01
MO Center= -2.6D-01, -1.3D+00, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.228497 13 O pz 323 0.203692 13 O pz
266 -0.181387 11 N s 9 -0.170812 1 C pz
315 0.156083 13 O pz 154 -0.154403 6 C pz
Vector 55 Occ=2.000000D+00 E=-3.591247D-01
MO Center= -1.6D-01, -3.3D-02, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.177458 18 O px 531 -0.164775 23 O px
409 0.156932 18 O px 434 0.155453 19 O px
535 -0.154987 23 O px 560 -0.155572 24 O px
Vector 56 Occ=2.000000D+00 E=-3.555205D-01
MO Center= -7.4D-01, 4.5D-01, 3.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.223461 11 N s 562 0.197568 24 O pz
16 -0.187887 1 C py 566 0.179992 24 O pz
531 -0.169737 23 O px 535 -0.158964 23 O px
533 -0.156056 23 O pz
Vector 57 Occ=2.000000D+00 E=-3.542790D-01
MO Center= 1.9D+00, 4.8D-02, -7.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
407 0.284299 18 O pz 436 -0.270780 19 O pz
411 0.259227 18 O pz 440 -0.246497 19 O pz
403 0.195528 18 O pz 432 -0.185745 19 O pz
Vector 58 Occ=2.000000D+00 E=-3.530263D-01
MO Center= -1.5D+00, 4.4D-01, 1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.254499 23 O pz 537 0.231797 23 O pz
266 -0.203588 11 N s 529 0.175615 23 O pz
562 -0.173231 24 O pz 566 -0.156215 24 O pz
Vector 59 Occ=2.000000D+00 E=-3.447754D-01
MO Center= 5.9D-01, 1.2D+00, 7.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.258251 9 N s 494 0.184202 21 O pz
465 0.176720 20 O pz 498 0.169037 21 O pz
469 0.152545 20 O pz
Vector 60 Occ=2.000000D+00 E=-3.398449D-01
MO Center= 3.0D-01, 6.1D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.280745 9 N s 16 -0.250745 1 C py
434 0.178719 19 O px 438 0.170436 19 O px
531 -0.159704 23 O px 494 0.155684 21 O pz
204 0.150203 9 N s
Vector 61 Occ=2.000000D+00 E=-3.354588D-01
MO Center= 1.9D-01, -1.6D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.215002 18 O py 561 -0.207298 24 O py
410 0.195004 18 O py 565 -0.189435 24 O py
16 -0.160165 1 C py 402 0.150222 18 O py
Vector 62 Occ=2.000000D+00 E=-3.330823D-01
MO Center= -8.0D-01, -2.3D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.183936 23 O px 535 0.175658 23 O px
561 0.154112 24 O py
Vector 63 Occ=2.000000D+00 E=-3.259757D-01
MO Center= 8.4D-01, 1.8D+00, 1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.264843 20 O px 492 -0.263416 21 O px
467 0.241720 20 O px 496 -0.237866 21 O px
459 0.182331 20 O px 488 -0.181152 21 O px
Vector 64 Occ=2.000000D+00 E=-3.176015D-01
MO Center= 4.1D-01, 4.6D-01, 7.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.219161 20 O py 468 0.194930 20 O py
494 -0.183891 21 O pz 498 -0.170880 21 O pz
10 0.154833 1 C s 460 0.153810 20 O py
Vector 65 Occ=2.000000D+00 E=-2.975829D-01
MO Center= 2.2D-01, 8.0D-01, 3.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.197737 21 O pz 498 0.187003 21 O pz
201 0.180401 9 N px 205 0.167980 9 N px
464 -0.158669 20 O py
Vector 66 Occ=2.000000D+00 E=-2.839915D-01
MO Center= 6.5D-03, 3.2D-01, 2.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.234777 9 N px 205 0.235938 9 N px
197 0.158228 9 N px
Vector 67 Occ=0.000000D+00 E=-1.373485D-01
MO Center= -6.2D-02, -6.9D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.210697 3 C pz 208 0.211746 9 N s
129 0.209077 5 C pz 352 -0.204318 14 N pz
294 0.185791 12 N pz 162 -0.184534 6 C pz
133 0.182721 5 C pz 348 -0.178450 14 N pz
67 -0.171333 3 C pz 125 0.167015 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.299707D-01
MO Center= -2.4D-01, -1.1D-02, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.250000 1 C pz 266 0.251226 11 N s
294 0.226330 12 N pz 352 0.215186 14 N pz
290 0.198787 12 N pz 348 0.188823 14 N pz
9 -0.187355 1 C pz 17 -0.182085 1 C pz
566 -0.179677 24 O pz 411 -0.171086 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.481294D-02
MO Center= 4.3D-01, 1.2D+00, 7.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.401607 1 C py 263 -0.342911 11 N px
353 -0.303948 14 N s 259 -0.295610 11 N px
17 -0.249529 1 C pz 266 -0.244931 11 N s
101 0.215927 4 C s 496 0.215382 21 O px
467 0.205991 20 O px 255 -0.198351 11 N px
Vector 70 Occ=0.000000D+00 E=-5.395793D-02
MO Center= 3.4D-02, -4.3D-01, 5.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.757152 11 N s 100 -0.355219 4 C pz
208 -0.311342 9 N s 104 -0.270592 4 C pz
17 -0.252538 1 C pz 237 -0.240181 10 C s
96 -0.238848 4 C pz 133 0.238855 5 C pz
13 -0.232962 1 C pz 499 -0.204163 21 O s
Vector 71 Occ=0.000000D+00 E=-4.282253D-02
MO Center= -1.7D-01, -7.3D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.509611 6 C pz 133 -0.428752 5 C pz
46 -0.367738 2 C pz 158 0.299717 6 C pz
42 -0.297310 2 C pz 75 0.290846 3 C pz
294 0.246380 12 N pz 352 -0.243597 14 N pz
129 -0.238204 5 C pz 71 0.225978 3 C pz
Vector 72 Occ=0.000000D+00 E=-3.962195D-02
MO Center= 9.1D-01, -4.5D+00, -7.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.222577 8 H s 518 1.070606 22 H s
131 -0.787960 5 C px 517 0.647802 22 H s
160 0.536076 6 C px 178 0.491171 7 H s
103 0.475226 4 C py 295 -0.459521 12 N s
97 -0.441591 4 C s 237 -0.416648 10 C s
Vector 73 Occ=0.000000D+00 E=-1.496972D-02
MO Center= -1.0D+00, 3.4D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.105275 10 C s 382 -2.303441 16 H s
353 1.426835 14 N s 178 -1.229587 7 H s
74 -1.017995 3 C py 233 1.007548 10 C s
73 -0.929434 3 C px 44 0.723327 2 C px
103 0.705553 4 C py 266 -0.652009 11 N s
Vector 74 Occ=0.000000D+00 E= 3.687060D-03
MO Center= 2.1D-01, -9.4D-01, -9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.847219 8 H s 237 -2.697586 10 C s
178 -2.506816 7 H s 73 -2.438940 3 C px
131 -2.129066 5 C px 16 -1.619718 1 C py
295 1.370527 12 N s 44 1.307156 2 C px
208 1.300436 9 N s 74 -1.226281 3 C py
Vector 75 Occ=0.000000D+00 E= 6.381232D-03
MO Center= -2.3D+00, -1.7D+00, 1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.046750 7 H s 73 2.930055 3 C px
131 1.657588 5 C px 15 1.550566 1 C px
44 -1.502341 2 C px 160 -1.491033 6 C px
353 1.442323 14 N s 72 -1.277518 3 C s
188 -1.182137 8 H s 74 1.151116 3 C py
Vector 76 Occ=0.000000D+00 E= 1.210537D-02
MO Center= 6.2D-01, -5.5D-01, -1.2D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.244399 10 C s 188 3.976131 8 H s
131 -2.937937 5 C px 160 2.446229 6 C px
518 -1.595321 22 H s 103 -1.474305 4 C py
353 -1.450600 14 N s 15 -1.406174 1 C px
132 1.309852 5 C py 295 -1.165815 12 N s
Vector 77 Occ=0.000000D+00 E= 2.653015D-02
MO Center= -3.7D-01, 8.5D-01, -9.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.322632 16 H s 295 3.159354 12 N s
208 -2.250796 9 N s 372 -2.050388 15 H s
237 1.808907 10 C s 15 1.786392 1 C px
17 1.609845 1 C pz 392 -1.558849 17 H s
160 -1.431049 6 C px 45 -1.423130 2 C py
Vector 78 Occ=0.000000D+00 E= 3.241234D-02
MO Center= -4.1D-01, 5.9D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.494557 2 C px 295 2.965834 12 N s
392 2.726226 17 H s 353 -2.404366 14 N s
16 2.098764 1 C py 160 1.973926 6 C px
178 1.802619 7 H s 45 -1.704351 2 C py
372 -1.514409 15 H s 103 -1.284119 4 C py
Vector 79 Occ=0.000000D+00 E= 3.952571D-02
MO Center= -3.9D-01, -3.7D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.420869 15 H s 392 -1.338991 17 H s
237 1.330027 10 C s 133 -1.262181 5 C pz
16 -1.222318 1 C py 162 1.124089 6 C pz
382 -1.114791 16 H s 295 -1.028127 12 N s
238 1.017954 10 C px 499 -0.892472 21 O s
Vector 80 Occ=0.000000D+00 E= 4.999690D-02
MO Center= -2.9D-01, 2.2D-01, -7.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.068490 4 C py 237 3.552439 10 C s
44 -2.809351 2 C px 132 -2.300444 5 C py
372 -2.188662 15 H s 518 2.096389 22 H s
45 2.049691 2 C py 392 2.053929 17 H s
353 2.031880 14 N s 101 -2.007009 4 C s
Vector 81 Occ=0.000000D+00 E= 5.538690D-02
MO Center= 2.4D-01, -1.6D+00, -5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.350811 8 H s 16 4.245990 1 C py
237 -3.601561 10 C s 178 3.181509 7 H s
43 -2.388538 2 C s 159 -2.089490 6 C s
132 2.061989 5 C py 353 1.799430 14 N s
160 -1.719708 6 C px 130 -1.582234 5 C s
Vector 82 Occ=0.000000D+00 E= 5.689911D-02
MO Center= 5.9D-02, -8.2D-01, -1.0D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.294181 6 C px 392 -2.972462 17 H s
15 -2.938240 1 C px 295 2.871831 12 N s
372 2.746533 15 H s 237 2.677724 10 C s
44 2.651390 2 C px 162 -2.374083 6 C pz
518 2.116758 22 H s 101 -2.096189 4 C s
Vector 83 Occ=0.000000D+00 E= 6.748508D-02
MO Center= 1.1D-01, -1.5D+00, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.391928 1 C py 132 3.468005 5 C py
237 -2.841678 10 C s 295 -2.495582 12 N s
46 2.160204 2 C pz 518 2.152078 22 H s
15 -2.116045 1 C px 372 -2.040149 15 H s
101 1.957164 4 C s 266 -1.964296 11 N s
Vector 84 Occ=0.000000D+00 E= 6.819256D-02
MO Center= -4.5D-01, -1.1D+00, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.956257 1 C py 237 -2.213286 10 C s
208 -2.005838 9 N s 103 1.894305 4 C py
44 -1.814912 2 C px 266 -1.800384 11 N s
295 -1.716110 12 N s 45 1.604052 2 C py
240 -1.588043 10 C pz 101 1.405723 4 C s
Vector 85 Occ=0.000000D+00 E= 7.677406D-02
MO Center= 2.0D-01, -7.4D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.750311 8 H s 132 3.142515 5 C py
266 -2.648001 11 N s 44 -2.602476 2 C px
295 -2.570314 12 N s 161 -2.484343 6 C py
382 -2.430156 16 H s 353 2.349317 14 N s
392 2.115075 17 H s 470 2.066380 20 O s
Vector 86 Occ=0.000000D+00 E= 8.184307D-02
MO Center= -4.6D-01, -3.3D-01, -5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.718858 1 C py 353 3.355281 14 N s
160 -3.241739 6 C px 208 -2.698963 9 N s
210 2.698040 9 N py 295 -2.625520 12 N s
73 -2.249225 3 C px 15 -2.215917 1 C px
162 2.190236 6 C pz 178 -2.074106 7 H s
Vector 87 Occ=0.000000D+00 E= 8.784326D-02
MO Center= 9.0D-02, -1.3D+00, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.184362 14 N s 295 -3.501717 12 N s
103 -3.421218 4 C py 208 3.271547 9 N s
441 -2.801191 19 O s 160 -2.320015 6 C px
567 2.323997 24 O s 102 -1.948585 4 C px
74 1.888389 3 C py 16 1.836453 1 C py
Vector 88 Occ=0.000000D+00 E= 9.236100D-02
MO Center= -2.6D-01, -1.4D+00, -9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.568112 10 C s 16 -8.299339 1 C py
266 5.955284 11 N s 353 4.601432 14 N s
103 -4.285470 4 C py 101 -3.904079 4 C s
14 -2.820508 1 C s 161 -2.692310 6 C py
210 -2.558974 9 N py 239 -2.450837 10 C py
Vector 89 Occ=0.000000D+00 E= 9.557391D-02
MO Center= -6.1D-02, -3.6D-01, -8.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.993597 8 H s 131 -5.340568 5 C px
103 -4.876486 4 C py 266 4.852039 11 N s
208 4.349195 9 N s 295 3.941822 12 N s
237 -3.811167 10 C s 382 3.322365 16 H s
132 2.992166 5 C py 73 -2.952301 3 C px
Vector 90 Occ=0.000000D+00 E= 9.640105D-02
MO Center= -1.2D+00, -4.5D-01, -6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.026877 10 C s 16 -6.955483 1 C py
15 -5.675383 1 C px 178 -5.385612 7 H s
73 -5.044516 3 C px 74 -4.714003 3 C py
382 -4.626529 16 H s 160 3.134948 6 C px
43 3.112033 2 C s 101 -2.859706 4 C s
Vector 91 Occ=0.000000D+00 E= 1.035646D-01
MO Center= -3.1D-01, -4.6D-01, -6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.291299 11 N s 353 6.178449 14 N s
295 -3.990103 12 N s 160 -3.698564 6 C px
44 -3.544021 2 C px 412 -3.460331 18 O s
208 -3.412767 9 N s 46 2.726424 2 C pz
16 -2.615700 1 C py 372 2.571209 15 H s
Vector 92 Occ=0.000000D+00 E= 1.059067D-01
MO Center= 4.3D-01, -7.3D-01, -8.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.860419 5 C px 188 -5.248927 8 H s
266 5.070124 11 N s 16 -4.300032 1 C py
73 4.216199 3 C px 412 3.985795 18 O s
355 3.558753 14 N py 237 -2.820356 10 C s
15 2.753757 1 C px 102 -2.504996 4 C px
Vector 93 Occ=0.000000D+00 E= 1.101308D-01
MO Center= -1.4D+00, -6.6D-01, -8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.141004 10 C s 178 6.627083 7 H s
16 6.353013 1 C py 73 5.689724 3 C px
74 4.920644 3 C py 208 -4.549084 9 N s
295 4.128044 12 N s 266 -3.461729 11 N s
211 3.312805 9 N pz 103 -3.228141 4 C py
Vector 94 Occ=0.000000D+00 E= 1.180404D-01
MO Center= -2.0D-02, -2.5D-02, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.035859 9 N s 499 -4.446853 21 O s
268 4.384104 11 N py 188 -4.311688 8 H s
131 4.201674 5 C px 382 -2.558079 16 H s
14 2.538488 1 C s 160 -2.481534 6 C px
45 2.449730 2 C py 162 -2.291397 6 C pz
Vector 95 Occ=0.000000D+00 E= 1.190972D-01
MO Center= -1.7D-01, 5.5D-01, -6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.910820 10 C s 131 -4.149039 5 C px
188 3.697872 8 H s 17 3.009833 1 C pz
295 -2.889707 12 N s 382 -2.663047 16 H s
499 -2.343580 21 O s 268 2.280502 11 N py
211 2.261394 9 N pz 103 2.249560 4 C py
Vector 96 Occ=0.000000D+00 E= 1.248197D-01
MO Center= 4.1D-01, -1.0D-01, 6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.611979 11 N s 208 -6.325443 9 N s
268 -5.186523 11 N py 353 -4.778169 14 N s
16 -4.018639 1 C py 470 -3.920845 20 O s
211 -3.719633 9 N pz 441 3.073261 19 O s
499 2.949855 21 O s 101 -2.610280 4 C s
Vector 97 Occ=0.000000D+00 E= 1.301458D-01
MO Center= -2.8D-01, 1.8D+00, -7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.737082 11 N s 237 11.006871 10 C s
16 -9.000655 1 C py 208 -7.996484 9 N s
382 6.879208 16 H s 210 -5.421177 9 N py
101 -4.823063 4 C s 240 4.431595 10 C pz
372 -4.396575 15 H s 162 -4.174476 6 C pz
Vector 98 Occ=0.000000D+00 E= 1.345325D-01
MO Center= -4.8D-01, 1.4D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.693759 1 C py 160 -6.455287 6 C px
15 5.000021 1 C px 101 4.446221 4 C s
178 -3.954395 7 H s 392 -3.827897 17 H s
295 3.619891 12 N s 46 -3.381838 2 C pz
266 -3.254606 11 N s 72 2.917122 3 C s
Vector 99 Occ=0.000000D+00 E= 1.391923D-01
MO Center= -6.4D-01, 7.1D-01, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.045861 1 C py 237 -8.217904 10 C s
101 7.177217 4 C s 160 -6.953477 6 C px
266 -5.547917 11 N s 15 5.310061 1 C px
238 -5.293706 10 C px 295 4.902620 12 N s
372 -4.543425 15 H s 162 -4.252842 6 C pz
Vector 100 Occ=0.000000D+00 E= 1.414328D-01
MO Center= -9.7D-01, -8.7D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.267812 1 C py 295 12.214657 12 N s
208 -12.131164 9 N s 44 11.660862 2 C px
101 9.949580 4 C s 353 7.895343 14 N s
132 7.063191 5 C py 45 -6.781740 2 C py
73 -6.775678 3 C px 74 6.038935 3 C py
Vector 101 Occ=0.000000D+00 E= 1.446178D-01
MO Center= 6.3D-02, -3.8D-01, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.781339 1 C py 160 -8.217754 6 C px
15 7.731252 1 C px 162 7.197564 6 C pz
208 -7.101430 9 N s 237 -7.072332 10 C s
101 6.726557 4 C s 74 6.167033 3 C py
17 -5.386993 1 C pz 133 -5.346217 5 C pz
Vector 102 Occ=0.000000D+00 E= 1.486651D-01
MO Center= -2.4D-01, -1.8D-01, -6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.612122 1 C px 160 -7.350418 6 C px
44 -7.136191 2 C px 16 -5.775461 1 C py
131 5.498115 5 C px 295 -4.830834 12 N s
132 -4.663327 5 C py 237 4.605078 10 C s
538 4.447722 23 O s 73 4.295414 3 C px
Vector 103 Occ=0.000000D+00 E= 1.517408D-01
MO Center= -2.3D-01, 1.4D-01, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.309425 2 C pz 17 -6.099245 1 C pz
75 -3.884908 3 C pz 188 3.788563 8 H s
412 3.807368 18 O s 268 -3.490605 11 N py
372 -3.333429 15 H s 499 3.258793 21 O s
353 -3.160236 14 N s 355 3.138756 14 N py
Vector 104 Occ=0.000000D+00 E= 1.573117D-01
MO Center= 5.0D-01, 2.5D-02, -4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.880195 14 N s 160 -7.275137 6 C px
103 7.042758 4 C py 266 6.907464 11 N s
74 -4.901654 3 C py 237 -4.555799 10 C s
470 4.111300 20 O s 132 -3.660787 5 C py
499 -3.580674 21 O s 45 3.466751 2 C py
Vector 105 Occ=0.000000D+00 E= 1.616199D-01
MO Center= 5.7D-02, 6.2D-01, -8.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.426881 12 N s 16 7.566542 1 C py
44 7.494077 2 C px 392 5.128255 17 H s
266 -4.811405 11 N s 567 -4.534522 24 O s
45 -3.802882 2 C py 73 -3.671722 3 C px
372 -3.550882 15 H s 101 3.436681 4 C s
Vector 106 Occ=0.000000D+00 E= 1.656746D-01
MO Center= -3.3D-01, -3.5D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.085952 12 N s 353 9.387248 14 N s
412 -6.601034 18 O s 237 6.110474 10 C s
567 -5.665322 24 O s 470 -4.946896 20 O s
160 -4.869990 6 C px 266 4.737521 11 N s
46 -4.549271 2 C pz 17 4.347296 1 C pz
Vector 107 Occ=0.000000D+00 E= 1.682976D-01
MO Center= -2.4D-01, 4.0D-01, -6.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.356358 9 N s 16 -10.038551 1 C py
237 8.717238 10 C s 353 -8.510731 14 N s
441 7.376979 19 O s 17 -6.579617 1 C pz
160 6.587655 6 C px 46 6.189475 2 C pz
355 -5.605630 14 N py 538 -4.665129 23 O s
Vector 108 Occ=0.000000D+00 E= 1.714778D-01
MO Center= -4.9D-02, 4.3D-01, 5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.457873 14 N s 208 8.886119 9 N s
266 -7.731781 11 N s 161 -7.034890 6 C py
45 -6.276977 2 C py 470 -5.428548 20 O s
103 -5.317638 4 C py 74 5.216636 3 C py
159 -5.182159 6 C s 269 5.143434 11 N pz
Vector 109 Occ=0.000000D+00 E= 1.787766D-01
MO Center= 2.1D-01, -1.5D+00, -8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.409841 4 C py 74 -10.560603 3 C py
295 -8.389557 12 N s 132 -8.121296 5 C py
16 -7.711244 1 C py 45 7.408508 2 C py
188 -6.629791 8 H s 208 6.436350 9 N s
266 -5.453064 11 N s 44 -4.677235 2 C px
Vector 110 Occ=0.000000D+00 E= 1.852039D-01
MO Center= -2.9D-01, -5.4D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.502932 6 C px 295 14.391849 12 N s
44 13.856198 2 C px 15 -13.064404 1 C px
16 -11.831979 1 C py 208 7.834729 9 N s
353 -6.626258 14 N s 101 -6.579115 4 C s
355 6.318750 14 N py 567 -5.897902 24 O s
Vector 111 Occ=0.000000D+00 E= 1.902261D-01
MO Center= -3.8D-03, 3.1D-02, 5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.074045 12 N s 46 -9.808532 2 C pz
17 9.122592 1 C pz 44 8.967409 2 C px
353 -7.956255 14 N s 45 -7.875814 2 C py
538 -7.565449 23 O s 162 -6.716783 6 C pz
208 -6.451968 9 N s 266 5.953877 11 N s
Vector 112 Occ=0.000000D+00 E= 1.920129D-01
MO Center= -1.2D-03, -1.1D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.019908 12 N s 353 -9.292372 14 N s
441 8.280577 19 O s 237 -7.806667 10 C s
161 7.660431 6 C py 355 -6.957092 14 N py
44 6.370710 2 C px 567 -5.935137 24 O s
162 -4.973817 6 C pz 160 3.981885 6 C px
Vector 113 Occ=0.000000D+00 E= 1.983545D-01
MO Center= 4.2D-01, 6.9D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.292388 11 N s 208 -14.520143 9 N s
16 -13.751470 1 C py 237 11.285178 10 C s
101 -7.517863 4 C s 268 -6.430068 11 N py
132 -5.523685 5 C py 355 -5.209091 14 N py
441 5.105186 19 O s 239 -4.712113 10 C py
Vector 114 Occ=0.000000D+00 E= 2.051766D-01
MO Center= -1.1D+00, -2.6D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.752181 6 C px 538 5.734679 23 O s
15 -5.297965 1 C px 297 -4.911711 12 N py
567 -4.899010 24 O s 353 -4.665709 14 N s
296 -3.478961 12 N px 17 -3.040853 1 C pz
382 -2.806346 16 H s 209 2.746507 9 N px
Vector 115 Occ=0.000000D+00 E= 2.071407D-01
MO Center= 5.2D-02, -7.3D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.335450 14 N s 160 -10.804697 6 C px
15 5.369298 1 C px 16 5.363493 1 C py
162 5.370853 6 C pz 412 -5.187744 18 O s
103 -4.894215 4 C py 74 4.777072 3 C py
538 -4.676375 23 O s 43 -4.469371 2 C s
Vector 116 Occ=0.000000D+00 E= 2.173322D-01
MO Center= 7.4D-01, -1.5D-01, -8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.412142 1 C py 353 -14.425960 14 N s
295 -8.850587 12 N s 101 8.544450 4 C s
160 7.905362 6 C px 208 -7.777211 9 N s
237 -7.159414 10 C s 14 5.969426 1 C s
72 5.675771 3 C s 266 -5.688675 11 N s
Vector 117 Occ=0.000000D+00 E= 2.197018D-01
MO Center= 2.2D-01, -6.9D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.692712 1 C py 237 -11.181654 10 C s
353 -9.908319 14 N s 101 7.186770 4 C s
266 -6.753187 11 N s 17 -6.538546 1 C pz
161 5.022539 6 C py 72 4.654761 3 C s
46 4.546256 2 C pz 470 4.513266 20 O s
Vector 118 Occ=0.000000D+00 E= 2.238034D-01
MO Center= 6.4D-01, 4.5D-04, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.040819 2 C px 295 11.940552 12 N s
16 11.081068 1 C py 160 10.425243 6 C px
266 -10.246360 11 N s 353 -7.486443 14 N s
15 -7.126804 1 C px 101 5.912088 4 C s
46 -5.460043 2 C pz 412 5.063210 18 O s
Vector 119 Occ=0.000000D+00 E= 2.283850D-01
MO Center= -4.9D-01, -8.7D-02, -6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.969410 14 N s 161 -7.237469 6 C py
208 6.931574 9 N s 237 6.098532 10 C s
17 -5.992313 1 C pz 73 -5.613837 3 C px
46 5.250263 2 C pz 266 -5.005172 11 N s
15 -4.411986 1 C px 269 4.355850 11 N pz
Vector 120 Occ=0.000000D+00 E= 2.357133D-01
MO Center= -2.6D-01, 3.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.683191 12 N s 16 9.880599 1 C py
353 8.683886 14 N s 45 -7.242676 2 C py
160 -6.338502 6 C px 161 -5.185163 6 C py
131 5.151606 5 C px 17 -4.890101 1 C pz
43 -4.901730 2 C s 44 4.793384 2 C px
Vector 121 Occ=0.000000D+00 E= 2.371266D-01
MO Center= -3.1D-02, -5.3D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.666131 1 C px 17 8.371075 1 C pz
44 -7.077640 2 C px 353 -6.937380 14 N s
266 6.089658 11 N s 162 -5.885206 6 C pz
16 -5.641204 1 C py 159 5.601686 6 C s
46 -5.499203 2 C pz 178 -4.517794 7 H s
Vector 122 Occ=0.000000D+00 E= 2.413228D-01
MO Center= -1.2D+00, 2.4D-01, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.392508 1 C px 44 -9.924867 2 C px
16 7.610356 1 C py 160 -7.013811 6 C px
208 -6.607431 9 N s 45 6.347365 2 C py
210 5.851499 9 N py 103 5.702464 4 C py
73 5.340286 3 C px 295 -5.350057 12 N s
Vector 123 Occ=0.000000D+00 E= 2.440479D-01
MO Center= -6.4D-01, -1.3D+00, -2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.781793 3 C py 45 -7.617737 2 C py
103 -7.347120 4 C py 131 5.049949 5 C px
297 4.634915 12 N py 237 4.339569 10 C s
188 -3.966304 8 H s 538 -2.990076 23 O s
187 -2.739853 8 H s 44 2.572879 2 C px
Vector 124 Occ=0.000000D+00 E= 2.529287D-01
MO Center= -2.3D-01, -9.5D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.483513 1 C py 295 9.879994 12 N s
45 -9.556207 2 C py 74 8.711423 3 C py
101 8.573015 4 C s 103 -8.295222 4 C py
131 8.311166 5 C px 44 7.976186 2 C px
17 -7.636677 1 C pz 160 -7.473263 6 C px
Vector 125 Occ=0.000000D+00 E= 2.609838D-01
MO Center= 1.3D-01, 1.8D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.082102 10 C s 353 8.992963 14 N s
17 6.779160 1 C pz 46 -6.212630 2 C pz
266 -5.822749 11 N s 161 -5.725674 6 C py
160 -4.609051 6 C px 132 4.584473 5 C py
159 -4.438754 6 C s 43 -4.277516 2 C s
Vector 126 Occ=0.000000D+00 E= 2.625683D-01
MO Center= -1.9D-01, 1.5D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.679765 10 C s 210 -8.076859 9 N py
103 -7.907889 4 C py 74 5.430652 3 C py
268 5.449258 11 N py 45 -4.787926 2 C py
17 4.639681 1 C pz 16 -4.511084 1 C py
355 4.395686 14 N py 132 4.129156 5 C py
Vector 127 Occ=0.000000D+00 E= 2.641742D-01
MO Center= -1.6D-01, -4.9D-01, -3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.382568 1 C py 237 -18.104425 10 C s
101 10.284744 4 C s 17 9.307821 1 C pz
132 9.348885 5 C py 353 7.585808 14 N s
266 -7.154785 11 N s 74 7.060650 3 C py
161 -6.510545 6 C py 160 -5.449389 6 C px
Vector 128 Occ=0.000000D+00 E= 2.698432D-01
MO Center= 1.8D-02, -2.7D-01, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 19.235701 1 C pz 46 -12.659519 2 C pz
162 -12.260372 6 C pz 266 9.184102 11 N s
211 -8.661305 9 N pz 208 -7.535436 9 N s
295 7.324786 12 N s 297 -4.770941 12 N py
74 -4.175270 3 C py 133 4.174629 5 C pz
Vector 129 Occ=0.000000D+00 E= 2.736488D-01
MO Center= -1.5D-01, -1.6D-02, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 14.358877 1 C px 16 10.899166 1 C py
266 -10.256385 11 N s 353 -8.080251 14 N s
17 7.012815 1 C pz 160 -6.633395 6 C px
101 6.583711 4 C s 295 5.927895 12 N s
131 5.873157 5 C px 45 -5.559645 2 C py
Vector 130 Occ=0.000000D+00 E= 2.776756D-01
MO Center= 2.7D-01, -6.2D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.905107 9 N s 16 -9.383305 1 C py
132 -7.096788 5 C py 237 -5.592028 10 C s
161 5.011200 6 C py 74 -4.887322 3 C py
297 -4.771790 12 N py 46 4.551282 2 C pz
17 -4.461921 1 C pz 101 -4.287586 4 C s
Vector 131 Occ=0.000000D+00 E= 2.835895D-01
MO Center= -1.5D-02, 6.6D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 31.871022 9 N s 16 -20.998267 1 C py
101 -8.924702 4 C s 233 -7.713828 10 C s
103 -6.083294 4 C py 269 5.726948 11 N pz
297 5.268814 12 N py 72 -5.062731 3 C s
14 -4.747161 1 C s 266 -4.712816 11 N s
Vector 132 Occ=0.000000D+00 E= 2.849958D-01
MO Center= 7.5D-01, -1.2D+00, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.136200 14 N s 161 -12.751661 6 C py
16 12.278979 1 C py 355 10.534801 14 N py
441 -9.946326 19 O s 132 8.671602 5 C py
160 -7.530645 6 C px 131 6.010515 5 C px
159 -5.633583 6 C s 297 -5.503151 12 N py
Vector 133 Occ=0.000000D+00 E= 2.913936D-01
MO Center= -5.5D-01, 1.2D-01, -9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.271564 1 C py 15 13.811734 1 C px
160 -9.805619 6 C px 237 -9.618304 10 C s
295 9.052111 12 N s 131 6.886757 5 C px
101 6.812935 4 C s 208 -6.417263 9 N s
43 -6.078138 2 C s 73 4.429920 3 C px
Vector 134 Occ=0.000000D+00 E= 2.951617D-01
MO Center= 1.0D-01, -1.0D+00, 7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.670123 11 N s 208 -13.919850 9 N s
188 -6.978421 8 H s 132 -6.425247 5 C py
131 6.279924 5 C px 211 -5.941977 9 N pz
15 -5.252500 1 C px 43 5.119882 2 C s
16 -4.895225 1 C py 74 -4.443870 3 C py
Vector 135 Occ=0.000000D+00 E= 2.972716D-01
MO Center= -4.6D-01, -1.4D+00, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 14.684457 3 C px 16 -13.831492 1 C py
131 9.297995 5 C px 132 -8.871971 5 C py
208 7.588165 9 N s 102 -7.408037 4 C px
178 7.301430 7 H s 161 7.155637 6 C py
44 -6.797109 2 C px 188 -6.416248 8 H s
Vector 136 Occ=0.000000D+00 E= 3.021191D-01
MO Center= -1.1D-01, -1.1D+00, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 15.574045 1 C px 324 -8.134119 13 O s
266 -8.005188 11 N s 44 -7.707530 2 C px
160 -7.547864 6 C px 297 7.494456 12 N py
296 6.286079 12 N px 74 5.432012 3 C py
353 -5.357493 14 N s 567 5.247136 24 O s
Vector 137 Occ=0.000000D+00 E= 3.050455D-01
MO Center= -2.4D-01, -2.9D-01, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.695122 1 C py 208 -14.972054 9 N s
295 10.442434 12 N s 44 10.078824 2 C px
101 8.602172 4 C s 132 8.215060 5 C py
74 8.031875 3 C py 43 -7.435392 2 C s
45 -6.503447 2 C py 159 -6.391413 6 C s
Vector 138 Occ=0.000000D+00 E= 3.126239D-01
MO Center= 2.7D-01, 7.5D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.576855 9 N s 16 -12.397020 1 C py
269 8.484641 11 N pz 355 7.481172 14 N py
160 7.186188 6 C px 266 -7.098668 11 N s
237 6.453913 10 C s 161 -6.297220 6 C py
101 -6.089987 4 C s 14 -5.810287 1 C s
Vector 139 Occ=0.000000D+00 E= 3.202601D-01
MO Center= -5.0D-01, -1.1D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.792485 11 N s 208 -11.403819 9 N s
15 9.612102 1 C px 74 8.640252 3 C py
160 -8.539833 6 C px 296 8.472790 12 N px
295 8.232566 12 N s 297 7.814855 12 N py
353 7.626671 14 N s 355 -7.611777 14 N py
Vector 140 Occ=0.000000D+00 E= 3.274695D-01
MO Center= -9.5D-01, 6.1D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.327171 11 N s 15 -10.426202 1 C px
210 -8.821609 9 N py 160 8.278835 6 C px
16 -7.966529 1 C py 353 7.286079 14 N s
237 6.617023 10 C s 101 -5.816136 4 C s
131 -5.843317 5 C px 297 5.658525 12 N py
Vector 141 Occ=0.000000D+00 E= 3.307285D-01
MO Center= 5.4D-01, 3.3D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.269188 11 N s 16 -8.877415 1 C py
237 8.542530 10 C s 162 -7.778272 6 C pz
210 -7.264044 9 N py 295 -6.090913 12 N s
101 -5.988434 4 C s 211 -5.694303 9 N pz
160 5.201094 6 C px 269 -5.091192 11 N pz
Vector 142 Occ=0.000000D+00 E= 3.324842D-01
MO Center= 3.3D-01, 5.4D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.178940 2 C px 210 10.402296 9 N py
295 9.792180 12 N s 15 -7.158788 1 C px
353 6.020645 14 N s 266 -5.210775 11 N s
10 5.002738 1 C s 237 -4.991791 10 C s
354 -4.750628 14 N px 16 3.953758 1 C py
Vector 143 Occ=0.000000D+00 E= 3.347469D-01
MO Center= 5.2D-01, 1.2D+00, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 39.881897 11 N s 16 -24.063382 1 C py
101 -12.950608 4 C s 208 -11.346813 9 N s
211 -10.995441 9 N pz 268 -8.210283 11 N py
237 -6.030882 10 C s 14 -5.889366 1 C s
209 -5.817695 9 N px 159 5.742313 6 C s
Vector 144 Occ=0.000000D+00 E= 3.365420D-01
MO Center= -1.7D-01, 5.3D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 46.172816 11 N s 16 -38.968454 1 C py
101 -21.929041 4 C s 211 -14.401788 9 N pz
14 -14.132721 1 C s 237 11.649614 10 C s
160 10.074506 6 C px 72 -8.861354 3 C s
297 8.687710 12 N py 44 -7.883123 2 C px
Vector 145 Occ=0.000000D+00 E= 3.433316D-01
MO Center= -3.4D-01, -4.8D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.340020 1 C py 160 10.467789 6 C px
266 -9.167516 11 N s 17 7.454683 1 C pz
46 -6.257530 2 C pz 103 6.157133 4 C py
237 -5.889962 10 C s 354 -5.683431 14 N px
101 5.580500 4 C s 15 -5.540651 1 C px
Vector 146 Occ=0.000000D+00 E= 3.462030D-01
MO Center= -2.8D-01, -4.2D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.943866 11 N s 16 -17.077350 1 C py
101 -9.385039 4 C s 14 -7.656496 1 C s
324 -7.516880 13 O s 131 -7.437100 5 C px
210 -6.803290 9 N py 44 -6.452305 2 C px
353 5.827502 14 N s 160 5.789401 6 C px
Vector 147 Occ=0.000000D+00 E= 3.538819D-01
MO Center= -1.9D-01, 3.9D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.981136 11 N s 210 -8.907161 9 N py
16 -7.184570 1 C py 14 -6.912031 1 C s
353 6.272611 14 N s 101 -6.044403 4 C s
499 -5.221081 21 O s 268 5.134226 11 N py
103 5.073906 4 C py 208 5.069975 9 N s
Vector 148 Occ=0.000000D+00 E= 3.585103D-01
MO Center= 3.1D-01, 3.3D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.701839 9 N s 266 -16.460844 11 N s
16 -11.976424 1 C py 210 10.883888 9 N py
237 9.018675 10 C s 295 -7.767209 12 N s
268 -7.500036 11 N py 269 7.250499 11 N pz
160 7.210395 6 C px 354 -6.028316 14 N px
Vector 149 Occ=0.000000D+00 E= 3.619048D-01
MO Center= -7.6D-01, -1.6D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.099354 11 N s 237 14.471829 10 C s
16 -13.924645 1 C py 45 -12.319886 2 C py
101 -9.154902 4 C s 103 -8.354026 4 C py
14 -7.375160 1 C s 74 7.172476 3 C py
155 5.681796 6 C s 268 -5.604560 11 N py
Vector 150 Occ=0.000000D+00 E= 3.711795D-01
MO Center= 3.6D-02, -1.1D-01, 2.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.964838 9 N s 266 -18.909244 11 N s
16 -18.767282 1 C py 237 11.124255 10 C s
353 -10.860836 14 N s 412 7.790356 18 O s
101 -5.532859 4 C s 355 5.373588 14 N py
209 5.329517 9 N px 210 5.312892 9 N py
Vector 151 Occ=0.000000D+00 E= 3.748396D-01
MO Center= -2.4D-01, -1.8D-02, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.166037 11 N s 208 -15.483305 9 N s
160 -11.116115 6 C px 211 -8.524502 9 N pz
237 7.373530 10 C s 15 6.927417 1 C px
44 -6.663834 2 C px 209 -5.925805 9 N px
354 5.848644 14 N px 161 -5.438865 6 C py
Vector 152 Occ=0.000000D+00 E= 3.795555D-01
MO Center= -8.4D-02, 4.9D-01, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.846487 4 C py 74 -10.864624 3 C py
132 -8.243361 5 C py 161 7.578116 6 C py
45 7.414889 2 C py 208 -7.374070 9 N s
499 7.103972 21 O s 44 -6.510742 2 C px
268 -6.321147 11 N py 17 -6.186144 1 C pz
Vector 153 Occ=0.000000D+00 E= 3.837322D-01
MO Center= 2.8D-02, 4.3D-01, 7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 9.356271 3 C py 16 8.250630 1 C py
209 8.076987 9 N px 103 -8.016468 4 C py
237 -7.422256 10 C s 45 -6.670062 2 C py
44 6.370626 2 C px 162 5.698955 6 C pz
17 -5.171996 1 C pz 160 -5.122142 6 C px
Vector 154 Occ=0.000000D+00 E= 3.858603D-01
MO Center= 2.7D-01, 1.1D+00, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.093704 11 N s 208 -26.401095 9 N s
211 -14.192223 9 N pz 268 -13.232130 11 N py
237 10.074848 10 C s 295 8.394906 12 N s
412 -8.358027 18 O s 355 -8.252328 14 N py
470 -8.224927 20 O s 354 7.063866 14 N px
Vector 155 Occ=0.000000D+00 E= 3.890380D-01
MO Center= 7.8D-01, 4.4D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 34.300144 1 C py 208 -29.747794 9 N s
101 15.295332 4 C s 353 -13.572283 14 N s
237 -12.330817 10 C s 72 8.740573 3 C s
295 8.433656 12 N s 14 7.624698 1 C s
15 7.066846 1 C px 441 6.797923 19 O s
Vector 156 Occ=0.000000D+00 E= 4.045207D-01
MO Center= -9.5D-01, 4.2D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 31.165604 12 N s 538 -11.348610 23 O s
567 -11.379009 24 O s 45 -11.092654 2 C py
44 8.742873 2 C px 17 -8.099608 1 C pz
16 7.945474 1 C py 74 7.571691 3 C py
103 -7.465765 4 C py 237 -6.373532 10 C s
Vector 157 Occ=0.000000D+00 E= 4.068014D-01
MO Center= -1.4D-01, 3.5D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.574899 11 N s 208 -20.133853 9 N s
103 -12.359229 4 C py 470 -12.066532 20 O s
160 -10.514915 6 C px 161 -7.370683 6 C py
74 7.164156 3 C py 209 -7.079404 9 N px
132 6.937097 5 C py 355 6.799859 14 N py
Vector 158 Occ=0.000000D+00 E= 4.076836D-01
MO Center= 8.7D-01, 8.3D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 33.395355 11 N s 16 -27.055352 1 C py
353 -23.081175 14 N s 101 -16.822143 4 C s
44 -15.787018 2 C px 470 -14.078978 20 O s
295 -12.974772 12 N s 74 -11.494431 3 C py
441 11.203554 19 O s 132 -11.073531 5 C py
Vector 159 Occ=0.000000D+00 E= 4.110888D-01
MO Center= 4.0D-01, -2.9D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 20.886260 6 C px 15 -17.356733 1 C px
44 17.080122 2 C px 353 -15.393524 14 N s
17 12.995408 1 C pz 266 11.444568 11 N s
296 -11.166772 12 N px 354 -11.113014 14 N px
162 -10.626530 6 C pz 237 10.644062 10 C s
Vector 160 Occ=0.000000D+00 E= 4.279139D-01
MO Center= 5.0D-01, 8.4D-02, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.195899 9 N s 16 -24.262796 1 C py
353 17.978102 14 N s 237 15.953223 10 C s
101 -13.386618 4 C s 269 12.434013 11 N pz
17 -11.826707 1 C pz 161 -11.850065 6 C py
14 -10.402538 1 C s 72 -8.431850 3 C s
Vector 161 Occ=0.000000D+00 E= 4.350190D-01
MO Center= 8.4D-01, -8.5D-03, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 31.034463 1 C py 266 -23.953538 11 N s
353 18.481956 14 N s 101 15.375138 4 C s
412 -11.302544 18 O s 470 8.907989 20 O s
441 -8.006683 19 O s 268 7.543369 11 N py
209 6.972394 9 N px 295 -6.735349 12 N s
Vector 162 Occ=0.000000D+00 E= 4.409711D-01
MO Center= -5.2D-01, -1.9D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.868814 12 N s 353 10.746754 14 N s
567 -10.762049 24 O s 210 10.145894 9 N py
160 -8.933940 6 C px 412 -8.844102 18 O s
268 -8.715017 11 N py 297 -8.360009 12 N py
470 -7.445471 20 O s 16 7.367858 1 C py
Vector 163 Occ=0.000000D+00 E= 4.504939D-01
MO Center= 8.1D-02, 3.7D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.016125 12 N s 45 -12.377716 2 C py
44 11.652632 2 C px 470 -11.264278 20 O s
268 -11.025472 11 N py 237 9.061707 10 C s
499 8.122607 21 O s 10 7.492867 1 C s
412 -7.250104 18 O s 15 -6.672084 1 C px
Vector 164 Occ=0.000000D+00 E= 4.616295D-01
MO Center= -4.5D-01, 2.4D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.879860 1 C py 266 -15.759539 11 N s
101 9.686338 4 C s 211 8.753594 9 N pz
210 -7.504533 9 N py 268 6.785790 11 N py
233 5.896250 10 C s 441 5.293527 19 O s
355 -5.153461 14 N py 209 4.757704 9 N px
Vector 165 Occ=0.000000D+00 E= 4.621495D-01
MO Center= -5.5D-01, -5.7D-01, 1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.974141 12 N s 266 16.044269 11 N s
45 -10.509336 2 C py 44 9.397998 2 C px
538 -8.874806 23 O s 353 8.769397 14 N s
567 -7.803075 24 O s 210 -7.431908 9 N py
10 -6.813034 1 C s 499 -6.504426 21 O s
Vector 166 Occ=0.000000D+00 E= 4.679436D-01
MO Center= -4.0D-01, -5.6D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.301274 12 N s 538 -11.876055 23 O s
266 11.459339 11 N s 45 -10.805003 2 C py
44 10.209137 2 C px 297 7.169601 12 N py
103 -7.094351 4 C py 74 6.516251 3 C py
10 -5.676520 1 C s 68 -5.647739 3 C s
Vector 167 Occ=0.000000D+00 E= 4.785355D-01
MO Center= 2.8D-01, 2.0D-02, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 21.600005 14 N s 266 16.195366 11 N s
441 -15.374605 19 O s 470 -9.189990 20 O s
161 -8.281406 6 C py 15 -7.833473 1 C px
355 7.696571 14 N py 210 -5.663703 9 N py
296 -5.061575 12 N px 101 -4.965749 4 C s
Vector 168 Occ=0.000000D+00 E= 4.811056D-01
MO Center= 3.0D-01, -2.4D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.378318 11 N s 499 -10.777643 21 O s
353 -9.786112 14 N s 16 -9.312318 1 C py
160 8.504601 6 C px 269 -7.821207 11 N pz
441 7.054451 19 O s 268 5.662055 11 N py
101 -5.320416 4 C s 73 5.192251 3 C px
Vector 169 Occ=0.000000D+00 E= 4.873690D-01
MO Center= -3.8D-01, -5.6D-01, -5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.833289 11 N s 353 14.318834 14 N s
441 -10.365949 19 O s 470 -9.566580 20 O s
567 -8.297637 24 O s 538 7.982780 23 O s
126 -6.396140 5 C s 16 -6.218251 1 C py
101 -5.354192 4 C s 268 -5.175153 11 N py
Vector 170 Occ=0.000000D+00 E= 4.923855D-01
MO Center= 1.1D-01, -1.3D-01, 5.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.961535 1 C py 412 -14.686214 18 O s
160 -12.603291 6 C px 210 11.111257 9 N py
353 10.966821 14 N s 101 10.620870 4 C s
355 -9.894418 14 N py 295 9.503979 12 N s
268 -8.620280 11 N py 266 -7.768299 11 N s
Vector 171 Occ=0.000000D+00 E= 4.942839D-01
MO Center= -4.5D-01, -3.5D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 20.989401 23 O s 297 -15.662160 12 N py
295 -13.158187 12 N s 412 -12.239537 18 O s
441 11.899251 19 O s 355 -11.137672 14 N py
567 -10.510070 24 O s 45 8.171759 2 C py
44 -7.221552 2 C px 160 -6.312287 6 C px
Vector 172 Occ=0.000000D+00 E= 5.030635D-01
MO Center= -1.0D+00, 8.0D-02, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 17.726842 24 O s 538 -15.404408 23 O s
297 15.186236 12 N py 296 11.380074 12 N px
499 -9.976473 21 O s 44 -7.968736 2 C px
353 7.973037 14 N s 16 -7.385037 1 C py
15 7.232410 1 C px 237 6.794199 10 C s
center of mass
--------------
x = -0.03752518 y = -0.03621372 z = 0.02437776
moments of inertia (a.u.)
------------------
3965.144943758277 -256.275529043972 496.141350761821
-256.275529043972 3701.695762454579 -505.062705015079
496.141350761821 -505.062705015079 6424.012238410414
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.356234 3.197846 3.197846 -6.751927
1 0 1 0 -2.135751 2.117245 2.117245 -6.370241
1 0 0 1 -1.556659 0.087948 0.087948 -1.732555
2 2 0 0 -90.252876 -825.693076 -825.693076 1561.133276
2 1 1 0 -6.492704 -63.047871 -63.047871 119.603038
2 1 0 1 1.694848 124.842460 124.842460 -247.990071
2 0 2 0 -69.522476 -919.938140 -919.938140 1770.353804
2 0 1 1 -3.955505 -123.027548 -123.027548 242.099591
2 0 0 2 -77.546216 -200.536653 -200.536653 323.527090
Line search:
step= 1.00 grad=-2.6D-04 hess= 1.2D-04 energy= -1015.929174 mode=downhill
new step= 1.15 predicted energy= -1015.929176
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.11667599 0.07605736 -0.15204548
2 C 6.0000 -1.32999956 -0.60568253 0.06962593
3 C 6.0000 -1.44263673 -1.98210762 -0.01955200
4 C 6.0000 -0.31948304 -2.74841607 -0.30041486
5 C 6.0000 0.90047878 -2.12208625 -0.52005747
6 C 6.0000 0.98375973 -0.74044239 -0.46802245
7 H 1.0000 -2.39767580 -2.45147513 0.15536855
8 H 1.0000 1.79562413 -2.67965023 -0.75393641
9 N 7.0000 -0.01319698 1.47922030 -0.06876927
10 C 6.0000 -0.47585280 2.40370408 -1.09538744
11 N 7.0000 0.63599460 2.00438686 1.02211716
12 N 7.0000 -2.59120789 0.10522683 0.46874693
13 O 8.0000 -0.47658492 -4.09249954 -0.35027357
14 N 7.0000 2.32680946 -0.17342914 -0.81999085
15 H 1.0000 -1.19800123 3.10308955 -0.67753017
16 H 1.0000 -0.95281895 1.81493024 -1.87692263
17 H 1.0000 0.37068010 2.94515178 -1.51776592
18 O 8.0000 3.24420895 -0.97341294 -0.92913978
19 O 8.0000 2.42800124 1.02577750 -1.01067475
20 O 8.0000 1.02467620 1.20621494 1.86990540
21 O 8.0000 0.75745754 3.21843252 1.04312429
22 H 1.0000 0.35466605 -4.53682892 -0.54264104
23 O 8.0000 -2.53753508 1.28888672 0.75359187
24 O 8.0000 -3.60878782 -0.57025154 0.50058032
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1422.9036379196
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-6.9347277451 -6.3978716028 -1.6949181888
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.44959E-07
Largest S eigenvalue : 4.74438E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.45D-07 3.73D-07 4.52D-07 1.65D-06 3.36D-06 4.74D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 3066.0
Time prior to 1st pass: 3066.0
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9291414871 -2.44D+03 7.67D-05 2.43D-04 3091.0
d= 0,ls=0.0,diis 2 -1015.9291755802 -3.41D-05 1.17D-05 7.29D-06 3112.6
d= 0,ls=0.0,diis 3 -1015.9291728182 2.76D-06 7.85D-06 3.95D-05 3134.1
d= 0,ls=0.0,diis 4 -1015.9291764425 -3.62D-06 1.74D-06 1.10D-06 3155.6
d= 0,ls=0.0,diis 5 -1015.9291765207 -7.82D-08 8.35D-07 3.08D-07 3177.0
Total DFT energy = -1015.929176520737
One electron energy = -4214.104278934800
Coulomb energy = 1903.133953866125
Exchange-Corr. energy = -127.862489371652
Nuclear repulsion energy = 1422.903637919590
Numeric. integr. density = 131.999984065057
Total iterative time = 111.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023628D+01
MO Center= -4.8D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565251 10 C s 225 0.452895 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273539D+00
MO Center= 1.2D+00, 5.2D-02, -5.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.335165 14 N s 433 0.230404 19 O s
404 0.226569 18 O s 287 0.191905 12 N s
Vector 20 Occ=2.000000D+00 E=-1.273085D+00
MO Center= -1.5D+00, 1.6D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.339230 12 N s 530 0.233033 23 O s
559 0.230501 24 O s 345 -0.192867 14 N s
Vector 21 Occ=2.000000D+00 E=-1.261024D+00
MO Center= 7.2D-01, 2.0D+00, 1.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400185 11 N s 491 0.248573 21 O s
462 0.237548 20 O s
Vector 22 Occ=2.000000D+00 E=-1.128259D+00
MO Center= -3.2D-01, -3.9D+00, -3.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504731 13 O s 320 0.351744 13 O s
312 -0.171466 13 O s
Vector 23 Occ=2.000000D+00 E=-1.099907D+00
MO Center= 1.8D+00, -5.0D-03, -6.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.325438 18 O s 433 -0.322829 19 O s
437 -0.245387 19 O s 408 0.243179 18 O s
347 -0.181502 14 N py
Vector 24 Occ=2.000000D+00 E=-1.099435D+00
MO Center= -2.0D+00, 2.1D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 -0.324670 23 O s 559 0.326276 24 O s
534 -0.243276 23 O s 563 0.238516 24 O s
289 -0.169697 12 N py
Vector 25 Occ=2.000000D+00 E=-1.078784D+00
MO Center= 7.8D-01, 2.1D+00, 1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.349972 21 O s 462 -0.347304 20 O s
466 -0.256949 20 O s 495 0.254022 21 O s
260 0.201851 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016204D+00
MO Center= 9.9D-02, 1.3D+00, 1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.403330 9 N s 204 0.243493 9 N s
6 0.174746 1 C s 208 -0.159871 9 N s
Vector 27 Occ=2.000000D+00 E=-9.397238D-01
MO Center= -1.5D-01, -8.6D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.214744 2 C s 151 0.214715 6 C s
64 0.184531 3 C s 122 0.185285 5 C s
Vector 28 Occ=2.000000D+00 E=-8.725195D-01
MO Center= -1.7D-01, -7.8D-01, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.261010 2 C s 151 0.261279 6 C s
64 -0.165749 3 C s 122 0.164260 5 C s
353 -0.154697 14 N s
Vector 29 Occ=2.000000D+00 E=-8.330710D-01
MO Center= -2.2D-01, -1.3D+00, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278139 4 C s 6 -0.188658 1 C s
64 0.172111 3 C s 122 0.165236 5 C s
Vector 30 Occ=2.000000D+00 E=-7.739353D-01
MO Center= -4.9D-02, 1.4D+00, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.261221 10 C s 258 -0.203869 11 N s
203 -0.157678 9 N pz
Vector 31 Occ=2.000000D+00 E=-7.688395D-01
MO Center= -2.5D-01, 6.2D-01, -3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.262132 10 C s 6 -0.223262 1 C s
Vector 32 Occ=2.000000D+00 E=-7.529765D-01
MO Center= 1.9D-02, -1.5D+00, -3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280115 5 C s 64 -0.254173 3 C s
345 -0.166615 14 N s
Vector 33 Occ=2.000000D+00 E=-6.984423D-01
MO Center= -4.4D-01, -1.0D+00, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.213438 4 C s 318 0.154041 13 O py
Vector 34 Occ=2.000000D+00 E=-6.495392D-01
MO Center= -2.7D-01, -6.6D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.164050 12 N s
Vector 35 Occ=2.000000D+00 E=-6.375016D-01
MO Center= 5.0D-01, -3.2D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.222463 14 N s 437 -0.182145 19 O s
408 -0.176281 18 O s 433 -0.169843 19 O s
404 -0.165717 18 O s
Vector 36 Occ=2.000000D+00 E=-6.157550D-01
MO Center= -7.0D-01, -9.6D-01, -7.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.212132 1 C py 563 0.189007 24 O s
287 -0.171290 12 N s 559 0.167764 24 O s
534 0.161820 23 O s 208 -0.152056 9 N s
Vector 37 Occ=2.000000D+00 E=-5.897289D-01
MO Center= 2.4D-01, -3.6D-01, -1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.152643 9 N s
Vector 38 Occ=2.000000D+00 E=-5.867000D-01
MO Center= 6.8D-01, 1.4D+00, 8.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.326598 9 N s 466 -0.249733 20 O s
462 -0.230677 20 O s 258 0.226962 11 N s
495 -0.218531 21 O s 266 -0.197206 11 N s
491 -0.198055 21 O s 262 0.159817 11 N s
Vector 39 Occ=2.000000D+00 E=-5.778548D-01
MO Center= 1.5D-01, 4.4D-02, -2.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.131811 14 N s 346 0.130993 14 N px
7 0.120633 1 C px
Vector 40 Occ=2.000000D+00 E=-5.754947D-01
MO Center= -2.2D+00, 1.3D-01, 3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.311335 12 N pz 286 0.204817 12 N pz
294 0.191988 12 N pz 562 0.165314 24 O pz
Vector 41 Occ=2.000000D+00 E=-5.730349D-01
MO Center= 1.9D+00, -1.4D-01, -5.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.261662 14 N pz 266 0.194159 11 N s
344 0.171729 14 N pz 352 0.166423 14 N pz
407 0.152165 18 O pz
Vector 42 Occ=2.000000D+00 E=-5.645807D-01
MO Center= 1.1D+00, 9.6D-01, 3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.222934 11 N px 408 -0.171144 18 O s
Vector 43 Occ=2.000000D+00 E=-5.587614D-01
MO Center= -1.8D+00, -1.0D+00, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.234539 24 O s 559 0.197161 24 O s
288 0.181081 12 N px 16 0.160888 1 C py
Vector 44 Occ=2.000000D+00 E=-5.537063D-01
MO Center= -5.0D-02, 1.7D+00, 1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.185123 21 O s 491 0.154442 21 O s
260 -0.153188 11 N py
Vector 45 Occ=2.000000D+00 E=-5.491767D-01
MO Center= 6.4D-01, 3.5D-02, -3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.218635 19 O s 347 -0.188995 14 N py
435 0.177023 19 O py 433 0.170937 19 O s
534 0.150543 23 O s
Vector 46 Occ=2.000000D+00 E=-5.328731D-01
MO Center= 2.4D-01, -2.1D-01, 1.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.138008 19 O s 15 -0.125987 1 C px
Vector 47 Occ=2.000000D+00 E=-5.144463D-01
MO Center= -4.1D-02, 6.3D-01, 5.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.182052 20 O s 495 -0.174927 21 O s
260 0.153403 11 N py 493 -0.151338 21 O py
Vector 48 Occ=2.000000D+00 E=-4.857746D-01
MO Center= -5.2D-01, -3.5D-01, -4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153839 3 C py
Vector 49 Occ=2.000000D+00 E=-4.791056D-01
MO Center= -3.3D-01, -2.5D+00, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.239437 13 O pz 323 0.207390 13 O pz
96 0.203954 4 C pz 16 -0.172028 1 C py
315 0.163161 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.673927D-01
MO Center= -4.4D-02, -8.5D-01, -3.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.145020 10 C px
Vector 51 Occ=2.000000D+00 E=-4.559692D-01
MO Center= -3.2D-01, 9.7D-01, -6.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.189836 10 C px 370 -0.153227 15 H s
Vector 52 Occ=2.000000D+00 E=-4.437358D-01
MO Center= -4.4D-01, 1.8D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222583 10 C py 380 -0.221490 16 H s
266 0.163753 11 N s 227 0.159059 10 C py
379 -0.151483 16 H s
Vector 53 Occ=2.000000D+00 E=-4.340096D-01
MO Center= -4.1D-01, -3.1D+00, -3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.258048 13 O px 320 -0.217240 13 O s
321 0.204832 13 O px 98 -0.180668 4 C px
313 0.180871 13 O px 94 -0.166144 4 C px
Vector 54 Occ=2.000000D+00 E=-4.120773D-01
MO Center= -2.6D-01, -1.3D+00, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.228362 13 O pz 323 0.203573 13 O pz
266 -0.183704 11 N s 9 -0.170687 1 C pz
315 0.155986 13 O pz 154 -0.154448 6 C pz
Vector 55 Occ=2.000000D+00 E=-3.591217D-01
MO Center= -1.3D-01, -3.6D-02, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.178284 18 O px 531 -0.163558 23 O px
409 0.157623 18 O px 434 0.156369 19 O px
560 -0.155107 24 O px 535 -0.153829 23 O px
Vector 56 Occ=2.000000D+00 E=-3.554949D-01
MO Center= -6.3D-01, 4.4D-01, 1.0D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.233993 11 N s 562 0.192918 24 O pz
16 -0.183490 1 C py 566 0.175762 24 O pz
531 -0.167616 23 O px 436 0.161269 19 O pz
535 -0.156882 23 O px 533 -0.151858 23 O pz
Vector 57 Occ=2.000000D+00 E=-3.542970D-01
MO Center= 1.8D+00, 5.9D-02, -6.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
407 0.279920 18 O pz 436 -0.262479 19 O pz
411 0.255243 18 O pz 440 -0.238868 19 O pz
403 0.192544 18 O pz 432 -0.180000 19 O pz
Vector 58 Occ=2.000000D+00 E=-3.530252D-01
MO Center= -1.4D+00, 4.4D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.252802 23 O pz 537 0.230238 23 O pz
266 -0.205986 11 N s 529 0.174459 23 O pz
562 -0.170715 24 O pz 566 -0.153912 24 O pz
Vector 59 Occ=2.000000D+00 E=-3.447473D-01
MO Center= 5.9D-01, 1.1D+00, 7.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.253878 9 N s 494 0.182906 21 O pz
465 0.175975 20 O pz 498 0.167880 21 O pz
469 0.151895 20 O pz
Vector 60 Occ=2.000000D+00 E=-3.398811D-01
MO Center= 3.3D-01, 6.4D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.284209 9 N s 16 -0.251228 1 C py
434 0.178717 19 O px 438 0.170412 19 O px
494 0.157980 21 O pz 531 -0.158037 23 O px
204 0.151293 9 N s
Vector 61 Occ=2.000000D+00 E=-3.354437D-01
MO Center= 1.6D-01, -1.6D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.213701 18 O py 561 -0.208476 24 O py
410 0.193861 18 O py 565 -0.190450 24 O py
16 -0.162413 1 C py
Vector 62 Occ=2.000000D+00 E=-3.330219D-01
MO Center= -8.0D-01, -2.2D-01, 1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.184221 23 O px 535 0.175927 23 O px
561 0.154161 24 O py
Vector 63 Occ=2.000000D+00 E=-3.260014D-01
MO Center= 8.3D-01, 1.8D+00, 1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.264540 20 O px 492 -0.263513 21 O px
467 0.241459 20 O px 496 -0.237962 21 O px
459 0.182125 20 O px 488 -0.181224 21 O px
Vector 64 Occ=2.000000D+00 E=-3.176221D-01
MO Center= 4.1D-01, 4.7D-01, 7.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.219427 20 O py 468 0.195118 20 O py
494 -0.184838 21 O pz 498 -0.171772 21 O pz
10 0.156253 1 C s 460 0.154012 20 O py
Vector 65 Occ=2.000000D+00 E=-2.975106D-01
MO Center= 2.1D-01, 8.0D-01, 3.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.196857 21 O pz 498 0.186193 21 O pz
201 0.181756 9 N px 205 0.169308 9 N px
464 -0.157286 20 O py
Vector 66 Occ=2.000000D+00 E=-2.840943D-01
MO Center= 7.5D-03, 3.1D-01, 3.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.234519 9 N px 205 0.235681 9 N px
197 0.158045 9 N px
Vector 67 Occ=0.000000D+00 E=-1.372814D-01
MO Center= -5.4D-02, -6.9D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.210622 3 C pz 129 -0.208990 5 C pz
208 -0.209930 9 N s 352 0.204939 14 N pz
294 -0.185199 12 N pz 162 0.184042 6 C pz
133 -0.182370 5 C pz 348 0.178925 14 N pz
67 0.171262 3 C pz 125 -0.166902 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.299053D-01
MO Center= -2.5D-01, -1.2D-02, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.251747 11 N s 13 -0.249918 1 C pz
294 0.226757 12 N pz 352 0.214834 14 N pz
290 0.199125 12 N pz 348 0.188481 14 N pz
9 -0.187221 1 C pz 17 -0.181594 1 C pz
566 -0.179992 24 O pz 537 -0.171972 23 O pz
Vector 69 Occ=0.000000D+00 E=-6.477535D-02
MO Center= 4.3D-01, 1.2D+00, 7.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.402380 1 C py 263 -0.343750 11 N px
353 -0.308902 14 N s 259 -0.296285 11 N px
17 -0.251212 1 C pz 266 -0.247859 11 N s
101 0.218165 4 C s 496 0.215789 21 O px
467 0.206466 20 O px 255 -0.198796 11 N px
Vector 70 Occ=0.000000D+00 E=-5.399114D-02
MO Center= 3.1D-02, -4.4D-01, 5.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.754579 11 N s 100 -0.355364 4 C pz
208 -0.308181 9 N s 104 -0.270283 4 C pz
17 -0.253215 1 C pz 237 -0.240235 10 C s
96 -0.239022 4 C pz 133 0.238764 5 C pz
13 -0.232659 1 C pz 499 -0.204606 21 O s
Vector 71 Occ=0.000000D+00 E=-4.287957D-02
MO Center= -1.7D-01, -7.3D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.508860 6 C pz 133 -0.428247 5 C pz
46 -0.367265 2 C pz 158 0.299815 6 C pz
42 -0.297178 2 C pz 75 0.290466 3 C pz
294 0.246272 12 N pz 352 -0.243306 14 N pz
129 -0.238268 5 C pz 71 0.226049 3 C pz
Vector 72 Occ=0.000000D+00 E=-3.961972D-02
MO Center= 9.1D-01, -4.5D+00, -7.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.222331 8 H s 518 1.071308 22 H s
131 -0.788722 5 C px 517 0.647519 22 H s
160 0.537539 6 C px 178 0.490234 7 H s
103 0.476988 4 C py 295 -0.461203 12 N s
97 -0.441886 4 C s 237 -0.414679 10 C s
Vector 73 Occ=0.000000D+00 E=-1.495014D-02
MO Center= -1.0D+00, 3.4D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.101565 10 C s 382 -2.303530 16 H s
353 1.425100 14 N s 178 -1.228049 7 H s
74 -1.014820 3 C py 233 1.009434 10 C s
73 -0.928905 3 C px 44 0.727732 2 C px
103 0.706849 4 C py 266 -0.658907 11 N s
Vector 74 Occ=0.000000D+00 E= 3.664415D-03
MO Center= 2.3D-01, -9.3D-01, -9.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.844935 8 H s 237 -2.685698 10 C s
178 -2.469697 7 H s 73 -2.412327 3 C px
131 -2.122937 5 C px 16 -1.639043 1 C py
295 1.369319 12 N s 208 1.301046 9 N s
44 1.289259 2 C px 74 -1.217359 3 C py
Vector 75 Occ=0.000000D+00 E= 6.350329D-03
MO Center= -2.3D+00, -1.8D+00, 1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.069334 7 H s 73 2.950831 3 C px
131 1.668099 5 C px 15 1.556138 1 C px
44 -1.513952 2 C px 160 -1.489110 6 C px
353 1.429855 14 N s 72 -1.279017 3 C s
188 -1.199934 8 H s 74 1.163225 3 C py
Vector 76 Occ=0.000000D+00 E= 1.209248D-02
MO Center= 6.1D-01, -5.4D-01, -1.2D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.251614 10 C s 188 3.969642 8 H s
131 -2.935179 5 C px 160 2.443199 6 C px
518 -1.592428 22 H s 103 -1.476917 4 C py
353 -1.449527 14 N s 15 -1.403774 1 C px
132 1.310435 5 C py 372 -1.171053 15 H s
Vector 77 Occ=0.000000D+00 E= 2.655081D-02
MO Center= -3.7D-01, 8.5D-01, -9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.317974 16 H s 295 3.149451 12 N s
208 -2.257762 9 N s 372 -2.049441 15 H s
237 1.802590 10 C s 15 1.780569 1 C px
17 1.619547 1 C pz 392 -1.552632 17 H s
160 -1.427540 6 C px 45 -1.414301 2 C py
Vector 78 Occ=0.000000D+00 E= 3.242949D-02
MO Center= -4.0D-01, 6.0D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.495930 2 C px 295 2.957226 12 N s
392 2.724791 17 H s 353 -2.419377 14 N s
16 2.103214 1 C py 160 1.980668 6 C px
178 1.795848 7 H s 45 -1.698344 2 C py
372 -1.509003 15 H s 188 -1.290786 8 H s
Vector 79 Occ=0.000000D+00 E= 3.952873D-02
MO Center= -3.9D-01, -3.8D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.415250 15 H s 237 1.329672 10 C s
392 -1.332808 17 H s 133 -1.264003 5 C pz
16 -1.191177 1 C py 162 1.128513 6 C pz
382 -1.118058 16 H s 295 -1.018729 12 N s
238 1.012759 10 C px 499 -0.887446 21 O s
Vector 80 Occ=0.000000D+00 E= 5.000608D-02
MO Center= -2.9D-01, 2.3D-01, -7.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.067646 4 C py 237 3.550302 10 C s
44 -2.810317 2 C px 132 -2.302828 5 C py
372 -2.195942 15 H s 518 2.096169 22 H s
45 2.047269 2 C py 392 2.057474 17 H s
353 2.012457 14 N s 101 -1.999652 4 C s
Vector 81 Occ=0.000000D+00 E= 5.533592D-02
MO Center= 2.3D-01, -1.6D+00, -5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.330497 8 H s 16 4.219593 1 C py
237 -3.575938 10 C s 178 3.187551 7 H s
43 -2.384257 2 C s 159 -2.084872 6 C s
132 2.043692 5 C py 353 1.797415 14 N s
160 -1.728855 6 C px 130 -1.582784 5 C s
Vector 82 Occ=0.000000D+00 E= 5.689514D-02
MO Center= 6.2D-02, -8.2D-01, -1.0D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.303693 6 C px 392 -2.973283 17 H s
15 -2.943320 1 C px 295 2.869788 12 N s
372 2.740582 15 H s 237 2.674270 10 C s
44 2.650259 2 C px 162 -2.366940 6 C pz
518 2.116881 22 H s 101 -2.099906 4 C s
Vector 83 Occ=0.000000D+00 E= 6.751311D-02
MO Center= 1.0D-01, -1.5D+00, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.433984 1 C py 132 3.480006 5 C py
237 -2.884183 10 C s 295 -2.528135 12 N s
46 2.177327 2 C pz 518 2.160502 22 H s
15 -2.113324 1 C px 372 -2.026452 15 H s
101 1.984047 4 C s 266 -1.982249 11 N s
Vector 84 Occ=0.000000D+00 E= 6.821448D-02
MO Center= -4.5D-01, -1.2D+00, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.851339 1 C py 237 -2.170229 10 C s
208 -2.000851 9 N s 103 1.868837 4 C py
44 -1.807429 2 C px 266 -1.747765 11 N s
295 -1.677997 12 N s 45 1.581058 2 C py
240 -1.578151 10 C pz 160 -1.409275 6 C px
Vector 85 Occ=0.000000D+00 E= 7.676730D-02
MO Center= 2.0D-01, -7.4D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.746816 8 H s 132 3.147465 5 C py
266 -2.630455 11 N s 44 -2.604124 2 C px
295 -2.559617 12 N s 161 -2.478250 6 C py
382 -2.432147 16 H s 353 2.324416 14 N s
392 2.112763 17 H s 470 2.068130 20 O s
Vector 86 Occ=0.000000D+00 E= 8.184533D-02
MO Center= -4.5D-01, -3.3D-01, -5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.742763 1 C py 353 3.337170 14 N s
160 -3.256933 6 C px 210 2.709118 9 N py
208 -2.692861 9 N s 295 -2.613290 12 N s
73 -2.241897 3 C px 15 -2.192982 1 C px
162 2.186415 6 C pz 103 2.071562 4 C py
Vector 87 Occ=0.000000D+00 E= 8.784010D-02
MO Center= 8.1D-02, -1.3D+00, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.193469 14 N s 295 -3.542254 12 N s
103 -3.411428 4 C py 208 3.248317 9 N s
441 -2.799188 19 O s 160 -2.342171 6 C px
567 2.345154 24 O s 102 -1.962935 4 C px
74 1.888088 3 C py 16 1.818836 1 C py
Vector 88 Occ=0.000000D+00 E= 9.232739D-02
MO Center= -2.8D-01, -1.4D+00, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.651114 10 C s 16 -8.365152 1 C py
266 5.951521 11 N s 353 4.584857 14 N s
103 -4.249524 4 C py 101 -3.951908 4 C s
14 -2.793737 1 C s 161 -2.683795 6 C py
210 -2.544992 9 N py 239 -2.461517 10 C py
Vector 89 Occ=0.000000D+00 E= 9.554688D-02
MO Center= -5.4D-02, -3.8D-01, -8.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.015248 8 H s 131 -5.371406 5 C px
103 -4.915682 4 C py 266 4.867850 11 N s
208 4.393235 9 N s 295 3.909055 12 N s
237 -3.658420 10 C s 382 3.271691 16 H s
73 -2.999166 3 C px 132 2.982921 5 C py
Vector 90 Occ=0.000000D+00 E= 9.642013D-02
MO Center= -1.2D+00, -4.5D-01, -6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.939632 10 C s 16 -6.822677 1 C py
15 -5.644645 1 C px 178 -5.352169 7 H s
73 -5.008440 3 C px 74 -4.708501 3 C py
382 -4.639322 16 H s 160 3.142049 6 C px
43 3.112035 2 C s 44 2.817689 2 C px
Vector 91 Occ=0.000000D+00 E= 1.035776D-01
MO Center= -2.9D-01, -4.5D-01, -6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.303131 11 N s 353 6.210569 14 N s
295 -3.989418 12 N s 160 -3.647423 6 C px
44 -3.499091 2 C px 412 -3.485038 18 O s
208 -3.401455 9 N s 46 2.725541 2 C pz
16 -2.664870 1 C py 372 2.570266 15 H s
Vector 92 Occ=0.000000D+00 E= 1.058835D-01
MO Center= 4.3D-01, -7.2D-01, -8.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.838635 5 C px 188 -5.232363 8 H s
266 5.146829 11 N s 16 -4.320534 1 C py
73 4.249813 3 C px 412 3.974079 18 O s
355 3.534303 14 N py 237 -2.829676 10 C s
15 2.751774 1 C px 102 -2.512219 4 C px
Vector 93 Occ=0.000000D+00 E= 1.101247D-01
MO Center= -1.4D+00, -6.6D-01, -8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.122393 10 C s 178 6.629902 7 H s
16 6.383043 1 C py 73 5.687550 3 C px
74 4.940215 3 C py 208 -4.577921 9 N s
295 4.137623 12 N s 266 -3.464157 11 N s
211 3.308663 9 N pz 103 -3.240115 4 C py
Vector 94 Occ=0.000000D+00 E= 1.180039D-01
MO Center= -1.9D-02, -5.0D-02, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.036677 9 N s 188 -4.396511 8 H s
499 -4.404349 21 O s 268 4.353108 11 N py
131 4.305620 5 C px 14 2.595461 1 C s
160 -2.559505 6 C px 382 -2.523702 16 H s
45 2.446036 2 C py 130 2.299822 5 C s
Vector 95 Occ=0.000000D+00 E= 1.190790D-01
MO Center= -1.8D-01, 5.7D-01, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.902126 10 C s 131 -4.086130 5 C px
188 3.640074 8 H s 17 3.024430 1 C pz
295 -2.868626 12 N s 382 -2.707997 16 H s
499 -2.408406 21 O s 268 2.353233 11 N py
211 2.298939 9 N pz 103 2.235121 4 C py
Vector 96 Occ=0.000000D+00 E= 1.248416D-01
MO Center= 4.2D-01, -1.0D-01, 6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.613084 11 N s 208 -6.256561 9 N s
268 -5.194484 11 N py 353 -4.766689 14 N s
16 -4.063513 1 C py 470 -3.929833 20 O s
211 -3.722461 9 N pz 441 3.065173 19 O s
499 2.947330 21 O s 101 -2.638635 4 C s
Vector 97 Occ=0.000000D+00 E= 1.301327D-01
MO Center= -2.8D-01, 1.8D+00, -7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.721305 11 N s 237 11.006491 10 C s
16 -8.966655 1 C py 208 -7.984752 9 N s
382 6.867374 16 H s 210 -5.412746 9 N py
101 -4.839273 4 C s 240 4.432824 10 C pz
372 -4.401668 15 H s 162 -4.163422 6 C pz
Vector 98 Occ=0.000000D+00 E= 1.345877D-01
MO Center= -4.8D-01, 1.2D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.647485 1 C py 160 -6.434865 6 C px
15 4.996446 1 C px 101 4.442902 4 C s
178 -3.948877 7 H s 392 -3.841123 17 H s
295 3.560607 12 N s 46 -3.360562 2 C pz
266 -3.287519 11 N s 72 2.904176 3 C s
Vector 99 Occ=0.000000D+00 E= 1.392028D-01
MO Center= -6.3D-01, 7.0D-01, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.094658 1 C py 237 -8.298959 10 C s
101 7.251891 4 C s 160 -7.078070 6 C px
266 -5.617135 11 N s 15 5.458418 1 C px
238 -5.261474 10 C px 295 4.796601 12 N s
372 -4.511764 15 H s 74 4.219949 3 C py
Vector 100 Occ=0.000000D+00 E= 1.414396D-01
MO Center= -9.8D-01, -8.7D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.290473 1 C py 295 12.264028 12 N s
208 -12.085909 9 N s 44 11.751163 2 C px
101 10.012681 4 C s 353 7.835586 14 N s
132 7.129016 5 C py 73 -6.839309 3 C px
45 -6.764759 2 C py 74 6.006216 3 C py
Vector 101 Occ=0.000000D+00 E= 1.445829D-01
MO Center= 7.1D-02, -3.8D-01, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.819046 1 C py 160 -8.274430 6 C px
15 7.732218 1 C px 208 -7.326711 9 N s
162 7.277018 6 C pz 237 -7.025696 10 C s
101 6.764829 4 C s 74 6.186677 3 C py
17 -5.406429 1 C pz 133 -5.409291 5 C pz
Vector 102 Occ=0.000000D+00 E= 1.486132D-01
MO Center= -2.5D-01, -1.7D-01, -6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.511217 1 C px 160 -7.212052 6 C px
44 -7.119694 2 C px 16 -5.946472 1 C py
131 5.407763 5 C px 295 -4.892599 12 N s
237 4.735867 10 C s 132 -4.648959 5 C py
538 4.505261 23 O s 73 4.264329 3 C px
Vector 103 Occ=0.000000D+00 E= 1.517212D-01
MO Center= -2.3D-01, 1.4D-01, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.299065 2 C pz 17 -6.102150 1 C pz
75 -3.875798 3 C pz 188 3.800893 8 H s
412 3.802208 18 O s 268 -3.465395 11 N py
372 -3.320950 15 H s 499 3.260767 21 O s
353 -3.174406 14 N s 355 3.120046 14 N py
Vector 104 Occ=0.000000D+00 E= 1.573172D-01
MO Center= 5.1D-01, 2.8D-02, -4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.838813 14 N s 160 -7.252234 6 C px
103 7.032817 4 C py 266 7.002707 11 N s
74 -4.923034 3 C py 237 -4.542484 10 C s
470 4.135983 20 O s 132 -3.682211 5 C py
499 -3.617263 21 O s 45 3.472466 2 C py
Vector 105 Occ=0.000000D+00 E= 1.616930D-01
MO Center= 7.5D-02, 6.4D-01, -8.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.344033 12 N s 16 7.421147 1 C py
44 7.391694 2 C px 392 5.168833 17 H s
266 -4.842936 11 N s 567 -4.469267 24 O s
45 -3.802976 2 C py 73 -3.620784 3 C px
372 -3.533517 15 H s 101 3.414062 4 C s
Vector 106 Occ=0.000000D+00 E= 1.656575D-01
MO Center= -3.4D-01, -3.6D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.159098 12 N s 353 9.382298 14 N s
412 -6.593794 18 O s 237 6.056896 10 C s
567 -5.670969 24 O s 160 -4.908303 6 C px
470 -4.916985 20 O s 266 4.662470 11 N s
46 -4.511216 2 C pz 17 4.296609 1 C pz
Vector 107 Occ=0.000000D+00 E= 1.683635D-01
MO Center= -2.4D-01, 3.8D-01, -6.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.489637 9 N s 16 -10.004207 1 C py
237 8.714804 10 C s 353 -8.422290 14 N s
441 7.347095 19 O s 17 -6.583985 1 C pz
160 6.581058 6 C px 46 6.199482 2 C pz
355 -5.584445 14 N py 538 -4.647502 23 O s
Vector 108 Occ=0.000000D+00 E= 1.714068D-01
MO Center= -4.8D-02, 4.5D-01, 5.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.639767 14 N s 208 8.809504 9 N s
266 -7.778979 11 N s 161 -7.079943 6 C py
45 -6.159696 2 C py 470 -5.465607 20 O s
103 -5.236085 4 C py 159 -5.194692 6 C s
74 5.139938 3 C py 269 5.154682 11 N pz
Vector 109 Occ=0.000000D+00 E= 1.787980D-01
MO Center= 2.0D-01, -1.5D+00, -8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.442653 4 C py 74 -10.578957 3 C py
295 -8.524848 12 N s 132 -8.104865 5 C py
16 -7.628695 1 C py 45 7.489020 2 C py
188 -6.618959 8 H s 208 6.446217 9 N s
266 -5.528831 11 N s 44 -4.748151 2 C px
Vector 110 Occ=0.000000D+00 E= 1.852464D-01
MO Center= -3.0D-01, -5.4D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.497971 6 C px 295 14.319914 12 N s
44 13.821676 2 C px 15 -13.074395 1 C px
16 -11.797766 1 C py 208 7.926069 9 N s
101 -6.571147 4 C s 353 -6.602997 14 N s
355 6.247117 14 N py 567 -5.922231 24 O s
Vector 111 Occ=0.000000D+00 E= 1.901544D-01
MO Center= -2.8D-03, 2.3D-02, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.077646 12 N s 46 -9.794211 2 C pz
17 9.054747 1 C pz 44 9.060394 2 C px
353 -7.890875 14 N s 45 -7.849597 2 C py
538 -7.551397 23 O s 162 -6.651510 6 C pz
208 -6.276063 9 N s 266 5.797789 11 N s
Vector 112 Occ=0.000000D+00 E= 1.919623D-01
MO Center= 2.7D-02, -1.2D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.895438 12 N s 353 -9.271390 14 N s
441 8.392867 19 O s 161 7.713850 6 C py
237 -7.585870 10 C s 355 -7.079267 14 N py
44 6.270686 2 C px 567 -5.888618 24 O s
162 -5.137101 6 C pz 160 3.898314 6 C px
Vector 113 Occ=0.000000D+00 E= 1.983168D-01
MO Center= 4.0D-01, 7.0D-01, 9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.384192 11 N s 208 -14.454860 9 N s
16 -13.942295 1 C py 237 11.501243 10 C s
101 -7.664774 4 C s 268 -6.455906 11 N py
132 -5.519653 5 C py 355 -5.112550 14 N py
441 5.013119 19 O s 239 -4.755024 10 C py
Vector 114 Occ=0.000000D+00 E= 2.052041D-01
MO Center= -1.1D+00, -2.5D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.794033 6 C px 538 5.690917 23 O s
15 -5.284109 1 C px 297 -4.880648 12 N py
567 -4.891597 24 O s 353 -4.701406 14 N s
296 -3.458260 12 N px 17 -3.014711 1 C pz
382 -2.811038 16 H s 209 2.714317 9 N px
Vector 115 Occ=0.000000D+00 E= 2.071556D-01
MO Center= 5.0D-02, -7.3D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.402757 14 N s 160 -10.902493 6 C px
15 5.416922 1 C px 16 5.372828 1 C py
162 5.384295 6 C pz 412 -5.210174 18 O s
103 -4.912239 4 C py 74 4.792768 3 C py
538 -4.673460 23 O s 43 -4.478551 2 C s
Vector 116 Occ=0.000000D+00 E= 2.173745D-01
MO Center= 7.3D-01, -1.4D-01, -7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.584869 1 C py 353 -14.499926 14 N s
295 -8.972979 12 N s 101 8.683287 4 C s
160 7.840503 6 C px 208 -7.816477 9 N s
237 -7.301484 10 C s 14 6.002432 1 C s
266 -5.798009 11 N s 72 5.729896 3 C s
Vector 117 Occ=0.000000D+00 E= 2.197374D-01
MO Center= 2.2D-01, -6.9D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.244611 1 C py 237 -10.929139 10 C s
353 -9.526142 14 N s 101 6.972305 4 C s
17 -6.654089 1 C pz 266 -6.554444 11 N s
161 4.958518 6 C py 46 4.696021 2 C pz
72 4.485452 3 C s 470 4.421595 20 O s
Vector 118 Occ=0.000000D+00 E= 2.237874D-01
MO Center= 6.6D-01, -4.7D-03, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.098711 2 C px 295 11.940869 12 N s
16 11.157739 1 C py 160 10.456230 6 C px
266 -10.328456 11 N s 353 -7.444041 14 N s
15 -7.204861 1 C px 101 5.982474 4 C s
46 -5.322416 2 C pz 412 5.133845 18 O s
Vector 119 Occ=0.000000D+00 E= 2.283974D-01
MO Center= -5.1D-01, -1.1D-01, -6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.121657 14 N s 161 -7.303634 6 C py
208 6.839431 9 N s 237 6.248547 10 C s
17 -5.942000 1 C pz 73 -5.543594 3 C px
46 5.304945 2 C pz 266 -4.695332 11 N s
178 -4.357343 7 H s 269 4.262525 11 N pz
Vector 120 Occ=0.000000D+00 E= 2.357006D-01
MO Center= -2.6D-01, 3.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.619163 12 N s 16 9.993578 1 C py
353 8.720438 14 N s 45 -7.176770 2 C py
160 -6.411870 6 C px 131 5.154430 5 C px
161 -5.136146 6 C py 17 -4.932895 1 C pz
43 -4.932225 2 C s 44 4.729792 2 C px
Vector 121 Occ=0.000000D+00 E= 2.370937D-01
MO Center= -2.7D-02, -5.1D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.694699 1 C px 17 8.414046 1 C pz
44 -7.078638 2 C px 353 -6.976534 14 N s
266 6.211355 11 N s 162 -5.920981 6 C pz
16 -5.767296 1 C py 159 5.621690 6 C s
46 -5.523608 2 C pz 178 -4.458582 7 H s
Vector 122 Occ=0.000000D+00 E= 2.413804D-01
MO Center= -1.2D+00, 2.5D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.496326 1 C px 44 -9.927048 2 C px
16 7.601525 1 C py 160 -7.071226 6 C px
208 -6.628612 9 N s 45 6.252057 2 C py
210 5.839296 9 N py 103 5.570189 4 C py
73 5.353126 3 C px 295 -5.367260 12 N s
Vector 123 Occ=0.000000D+00 E= 2.440601D-01
MO Center= -6.2D-01, -1.4D+00, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.803147 3 C py 45 -7.730624 2 C py
103 -7.447977 4 C py 131 5.029997 5 C px
297 4.641825 12 N py 237 4.416604 10 C s
188 -3.964977 8 H s 538 -2.991223 23 O s
187 -2.751679 8 H s 44 2.719596 2 C px
Vector 124 Occ=0.000000D+00 E= 2.529827D-01
MO Center= -2.3D-01, -9.5D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.463249 1 C py 295 9.889299 12 N s
45 -9.538863 2 C py 74 8.715661 3 C py
101 8.619098 4 C s 103 -8.317729 4 C py
131 8.315205 5 C px 44 7.958480 2 C px
17 -7.602960 1 C pz 160 -7.451604 6 C px
Vector 125 Occ=0.000000D+00 E= 2.609939D-01
MO Center= 1.3D-01, 2.1D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.135432 10 C s 353 8.830674 14 N s
17 6.491386 1 C pz 46 -6.072276 2 C pz
266 -5.754981 11 N s 161 -5.602679 6 C py
160 -4.560947 6 C px 132 4.399452 5 C py
159 -4.348016 6 C s 43 -4.211255 2 C s
Vector 126 Occ=0.000000D+00 E= 2.625725D-01
MO Center= -1.9D-01, 1.3D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.556808 10 C s 210 -8.063354 9 N py
103 -7.893251 4 C py 268 5.521051 11 N py
74 5.458662 3 C py 17 5.080894 1 C pz
45 -4.783088 2 C py 355 4.354033 14 N py
132 4.258332 5 C py 16 -4.173487 1 C py
Vector 127 Occ=0.000000D+00 E= 2.641791D-01
MO Center= -1.5D-01, -4.8D-01, -3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.700435 1 C py 237 -18.198182 10 C s
101 10.492544 4 C s 17 9.416977 1 C pz
132 9.394445 5 C py 353 7.631184 14 N s
266 -7.346067 11 N s 74 6.998161 3 C py
161 -6.483737 6 C py 160 -5.575678 6 C px
Vector 128 Occ=0.000000D+00 E= 2.698210D-01
MO Center= 1.1D-02, -2.7D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 19.226378 1 C pz 46 -12.702761 2 C pz
162 -12.208569 6 C pz 266 9.052080 11 N s
211 -8.652448 9 N pz 208 -7.647640 9 N s
295 7.421011 12 N s 297 -4.761749 12 N py
74 -4.148057 3 C py 133 4.167743 5 C pz
Vector 129 Occ=0.000000D+00 E= 2.736832D-01
MO Center= -1.5D-01, -1.3D-02, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 14.306780 1 C px 16 10.827110 1 C py
266 -10.310296 11 N s 353 -8.043555 14 N s
17 6.962782 1 C pz 160 -6.616121 6 C px
101 6.580223 4 C s 131 5.887235 5 C px
295 5.852262 12 N s 45 -5.534411 2 C py
Vector 130 Occ=0.000000D+00 E= 2.776835D-01
MO Center= 2.6D-01, -6.4D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.840319 9 N s 16 -9.347926 1 C py
132 -7.119470 5 C py 237 -5.671602 10 C s
161 5.019194 6 C py 74 -4.942162 3 C py
297 -4.816535 12 N py 46 4.544491 2 C pz
17 -4.437860 1 C pz 101 -4.300431 4 C s
Vector 131 Occ=0.000000D+00 E= 2.834783D-01
MO Center= -2.0D-02, 6.8D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 31.967226 9 N s 16 -21.070780 1 C py
101 -8.987785 4 C s 233 -7.770605 10 C s
103 -6.037276 4 C py 269 5.713124 11 N pz
297 5.270601 12 N py 72 -5.044273 3 C s
14 -4.702673 1 C s 237 -4.679138 10 C s
Vector 132 Occ=0.000000D+00 E= 2.850482D-01
MO Center= 7.6D-01, -1.2D+00, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.242804 14 N s 161 -12.820011 6 C py
16 11.709336 1 C py 355 10.590339 14 N py
441 -9.977030 19 O s 132 8.637686 5 C py
160 -7.376858 6 C px 131 5.934432 5 C px
159 -5.653704 6 C s 297 -5.414300 12 N py
Vector 133 Occ=0.000000D+00 E= 2.913671D-01
MO Center= -5.6D-01, 1.1D-01, -9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.577211 1 C py 15 13.966740 1 C px
160 -9.980986 6 C px 237 -9.551641 10 C s
295 9.119834 12 N s 101 6.990748 4 C s
131 6.948812 5 C px 208 -6.628158 9 N s
43 -6.188347 2 C s 73 4.458403 3 C px
Vector 134 Occ=0.000000D+00 E= 2.951833D-01
MO Center= 1.1D-01, -1.1D+00, 7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.842941 11 N s 208 -13.961618 9 N s
188 -7.054697 8 H s 132 -6.543005 5 C py
131 6.400959 5 C px 211 -5.973914 9 N pz
43 5.124697 2 C s 15 -5.074061 1 C px
16 -5.040819 1 C py 74 -4.429407 3 C py
Vector 135 Occ=0.000000D+00 E= 2.972218D-01
MO Center= -4.7D-01, -1.4D+00, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 14.703796 3 C px 16 -13.653143 1 C py
131 9.242395 5 C px 132 -8.807845 5 C py
208 7.726464 9 N s 102 -7.385534 4 C px
178 7.341897 7 H s 161 7.160831 6 C py
44 -6.831142 2 C px 188 -6.341995 8 H s
Vector 136 Occ=0.000000D+00 E= 3.021341D-01
MO Center= -1.1D-01, -1.1D+00, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 15.281572 1 C px 324 -8.226798 13 O s
266 -8.064770 11 N s 44 -7.461882 2 C px
160 -7.423687 6 C px 297 7.389899 12 N py
296 6.215975 12 N px 74 5.474539 3 C py
353 -5.214563 14 N s 295 5.187913 12 N s
Vector 137 Occ=0.000000D+00 E= 3.050938D-01
MO Center= -2.5D-01, -2.6D-01, -3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.737928 1 C py 208 -15.272473 9 N s
295 10.303558 12 N s 44 10.235590 2 C px
101 8.621262 4 C s 132 8.259181 5 C py
74 7.936006 3 C py 43 -7.368276 2 C s
45 -6.355184 2 C py 159 -6.384202 6 C s
Vector 138 Occ=0.000000D+00 E= 3.126379D-01
MO Center= 2.7D-01, 7.4D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.136866 9 N s 16 -11.875558 1 C py
269 8.465796 11 N pz 355 7.511944 14 N py
160 7.114169 6 C px 266 -7.025180 11 N s
161 -6.401186 6 C py 237 6.312464 10 C s
101 -5.911138 4 C s 14 -5.766713 1 C s
Vector 139 Occ=0.000000D+00 E= 3.203433D-01
MO Center= -4.8D-01, -1.2D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.834399 11 N s 208 -11.349004 9 N s
15 9.579981 1 C px 74 8.696086 3 C py
160 -8.469019 6 C px 296 8.424706 12 N px
295 8.195902 12 N s 297 7.822152 12 N py
353 7.682190 14 N s 355 -7.696439 14 N py
Vector 140 Occ=0.000000D+00 E= 3.274899D-01
MO Center= -9.7D-01, 6.0D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.610457 11 N s 15 -10.554617 1 C px
210 -8.683012 9 N py 16 -8.632629 1 C py
160 8.477342 6 C px 353 7.283067 14 N s
237 6.582033 10 C s 101 -6.151119 4 C s
131 -5.905084 5 C px 297 5.767773 12 N py
Vector 141 Occ=0.000000D+00 E= 3.306982D-01
MO Center= 5.5D-01, 3.2D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.720085 11 N s 16 -9.874288 1 C py
237 8.488412 10 C s 162 -7.831724 6 C pz
210 -7.252107 9 N py 101 -6.584963 4 C s
211 -6.189899 9 N pz 295 -5.774959 12 N s
160 5.552117 6 C px 269 -5.194088 11 N pz
Vector 142 Occ=0.000000D+00 E= 3.325715D-01
MO Center= 3.2D-01, 5.7D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.295799 2 C px 210 10.821587 9 N py
295 9.822547 12 N s 266 -7.195418 11 N s
15 -6.930569 1 C px 353 6.159667 14 N s
16 5.312191 1 C py 237 -5.314721 10 C s
10 5.058675 1 C s 354 -4.600630 14 N px
Vector 143 Occ=0.000000D+00 E= 3.347482D-01
MO Center= 5.1D-01, 1.1D+00, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 39.060520 11 N s 16 -23.700562 1 C py
101 -12.779400 4 C s 208 -11.218471 9 N s
211 -10.910709 9 N pz 268 -8.105468 11 N py
237 -6.465868 10 C s 159 5.741472 6 C s
14 -5.707044 1 C s 209 -5.648085 9 N px
Vector 144 Occ=0.000000D+00 E= 3.365002D-01
MO Center= -1.8D-01, 5.1D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 45.506022 11 N s 16 -38.783219 1 C py
101 -21.921444 4 C s 211 -14.320620 9 N pz
14 -14.018054 1 C s 237 11.486108 10 C s
160 10.175612 6 C px 72 -8.840853 3 C s
297 8.627289 12 N py 44 -7.741804 2 C px
Vector 145 Occ=0.000000D+00 E= 3.433830D-01
MO Center= -3.4D-01, -4.7D-01, -9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.596805 1 C py 160 10.416707 6 C px
266 -9.314931 11 N s 17 7.525301 1 C pz
46 -6.282793 2 C pz 103 6.193176 4 C py
237 -5.950133 10 C s 101 5.748277 4 C s
354 -5.652488 14 N px 15 -5.559121 1 C px
Vector 146 Occ=0.000000D+00 E= 3.462869D-01
MO Center= -2.9D-01, -4.2D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.016839 11 N s 16 -17.597784 1 C py
101 -9.664331 4 C s 14 -7.700764 1 C s
324 -7.454889 13 O s 131 -7.412100 5 C px
210 -6.617967 9 N py 44 -6.508847 2 C px
353 5.809200 14 N s 160 5.756995 6 C px
Vector 147 Occ=0.000000D+00 E= 3.539833D-01
MO Center= -2.0D-01, 4.0D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.470203 11 N s 210 -8.962572 9 N py
16 -7.547149 1 C py 14 -7.064216 1 C s
353 6.383466 14 N s 101 -6.301874 4 C s
499 -5.218065 21 O s 208 5.110874 9 N s
268 5.008732 11 N py 103 4.980261 4 C py
Vector 148 Occ=0.000000D+00 E= 3.583754D-01
MO Center= 3.1D-01, 3.4D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.672215 9 N s 266 -16.801450 11 N s
16 -11.807402 1 C py 210 10.949206 9 N py
237 9.049829 10 C s 295 -7.855803 12 N s
268 -7.423988 11 N py 269 7.309416 11 N pz
160 7.132333 6 C px 354 -5.971206 14 N px
Vector 149 Occ=0.000000D+00 E= 3.617718D-01
MO Center= -7.6D-01, -1.8D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.974053 11 N s 237 14.603507 10 C s
16 -14.230069 1 C py 45 -12.329476 2 C py
101 -9.313489 4 C s 103 -8.482280 4 C py
14 -7.373367 1 C s 74 7.190782 3 C py
155 5.666057 6 C s 268 -5.648316 11 N py
Vector 150 Occ=0.000000D+00 E= 3.712144D-01
MO Center= 7.0D-02, -9.0D-02, 3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.125973 9 N s 266 -19.539908 11 N s
16 -18.264847 1 C py 353 -11.026272 14 N s
237 10.812757 10 C s 412 7.833964 18 O s
209 5.434427 9 N px 210 5.404925 9 N py
101 -5.270144 4 C s 355 5.286811 14 N py
Vector 151 Occ=0.000000D+00 E= 3.749157D-01
MO Center= -2.5D-01, 3.4D-03, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.355338 11 N s 208 -15.225363 9 N s
160 -11.025238 6 C px 211 -8.666474 9 N pz
237 7.680380 10 C s 15 6.846774 1 C px
44 -6.680761 2 C px 209 -5.952514 9 N px
16 -5.846150 1 C py 354 5.806712 14 N px
Vector 152 Occ=0.000000D+00 E= 3.795957D-01
MO Center= -9.1D-02, 4.8D-01, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.508588 4 C py 74 -10.508437 3 C py
132 -8.021556 5 C py 161 7.477773 6 C py
208 -7.256634 9 N s 45 7.190810 2 C py
499 7.136271 21 O s 44 -6.405301 2 C px
17 -6.306091 1 C pz 268 -6.336695 11 N py
Vector 153 Occ=0.000000D+00 E= 3.835896D-01
MO Center= -4.0D-02, 3.9D-01, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 9.980203 3 C py 16 8.754355 1 C py
103 -8.651966 4 C py 209 8.161795 9 N px
237 -7.965946 10 C s 45 -6.956123 2 C py
44 6.374133 2 C px 162 5.685422 6 C pz
160 -5.292717 6 C px 17 -5.217414 1 C pz
Vector 154 Occ=0.000000D+00 E= 3.859470D-01
MO Center= 3.3D-01, 1.2D+00, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.142301 11 N s 208 -27.142930 9 N s
211 -14.238426 9 N pz 268 -13.529453 11 N py
237 9.487456 10 C s 295 8.769190 12 N s
412 -8.539235 18 O s 470 -8.409188 20 O s
355 -8.324832 14 N py 354 7.114722 14 N px
Vector 155 Occ=0.000000D+00 E= 3.891755D-01
MO Center= 7.8D-01, 4.5D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 34.268346 1 C py 208 -29.744536 9 N s
101 15.335923 4 C s 353 -13.483682 14 N s
237 -12.263280 10 C s 72 8.743089 3 C s
295 8.113147 12 N s 14 7.573338 1 C s
15 6.981861 1 C px 441 6.696162 19 O s
Vector 156 Occ=0.000000D+00 E= 4.044694D-01
MO Center= -9.4D-01, 3.6D-01, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 31.138357 12 N s 538 -11.623620 23 O s
45 -11.424576 2 C py 567 -11.242329 24 O s
44 8.591427 2 C px 16 8.493522 1 C py
17 -8.259903 1 C pz 74 8.106450 3 C py
103 -8.137030 4 C py 237 -6.548005 10 C s
Vector 157 Occ=0.000000D+00 E= 4.067952D-01
MO Center= -1.1D-01, 3.6D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.868199 11 N s 208 -20.664189 9 N s
103 -12.455712 4 C py 160 -11.266788 6 C px
470 -10.374170 20 O s 353 8.791076 14 N s
161 -7.961960 6 C py 74 7.737345 3 C py
355 7.722234 14 N py 132 7.679019 5 C py
Vector 158 Occ=0.000000D+00 E= 4.075273D-01
MO Center= 8.2D-01, 8.7D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.751152 11 N s 16 -26.220657 1 C py
353 -22.226478 14 N s 101 -16.692895 4 C s
44 -16.147330 2 C px 470 -15.160714 20 O s
295 -12.865590 12 N s 441 10.657824 19 O s
74 -10.496893 3 C py 132 -10.188826 5 C py
Vector 159 Occ=0.000000D+00 E= 4.111053D-01
MO Center= 4.0D-01, -2.8D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 20.654706 6 C px 15 -17.126538 1 C px
44 17.011674 2 C px 353 -15.466035 14 N s
17 12.884210 1 C pz 266 12.102706 11 N s
296 -11.129221 12 N px 354 -11.064936 14 N px
162 -10.565724 6 C pz 237 10.571669 10 C s
Vector 160 Occ=0.000000D+00 E= 4.279329D-01
MO Center= 5.0D-01, 7.5D-02, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.131755 9 N s 16 -24.803599 1 C py
353 17.641305 14 N s 237 15.956769 10 C s
101 -13.741214 4 C s 269 12.399419 11 N pz
17 -11.895583 1 C pz 161 -11.758106 6 C py
14 -10.486995 1 C s 72 -8.539532 3 C s
Vector 161 Occ=0.000000D+00 E= 4.349413D-01
MO Center= 8.4D-01, -9.1D-03, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 31.036945 1 C py 266 -24.051187 11 N s
353 18.758358 14 N s 101 15.448697 4 C s
412 -11.355705 18 O s 470 8.792770 20 O s
441 -8.120935 19 O s 268 7.458709 11 N py
209 6.954307 9 N px 295 -6.599495 12 N s
Vector 162 Occ=0.000000D+00 E= 4.410074D-01
MO Center= -5.4D-01, -1.9D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 10.804620 24 O s 353 -10.720986 14 N s
295 -10.662826 12 N s 210 -10.013917 9 N py
160 9.124321 6 C px 412 8.772474 18 O s
268 8.568195 11 N py 297 8.498788 12 N py
16 -7.754381 1 C py 470 7.369206 20 O s
Vector 163 Occ=0.000000D+00 E= 4.504300D-01
MO Center= 8.5D-02, 3.9D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.158762 12 N s 45 -12.396260 2 C py
44 11.623316 2 C px 470 -11.428054 20 O s
268 -11.147507 11 N py 237 9.184858 10 C s
499 8.211511 21 O s 10 7.492865 1 C s
412 -7.279052 18 O s 15 -6.587015 1 C px
Vector 164 Occ=0.000000D+00 E= 4.616077D-01
MO Center= -4.8D-01, 2.7D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.791741 1 C py 266 -14.302877 11 N s
101 9.578419 4 C s 211 8.533403 9 N pz
210 -8.103947 9 N py 268 7.088887 11 N py
295 6.786181 12 N s 233 5.889399 10 C s
538 -5.647086 23 O s 10 -5.012127 1 C s
Vector 165 Occ=0.000000D+00 E= 4.622056D-01
MO Center= -5.2D-01, -5.9D-01, -2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.419441 12 N s 266 17.135944 11 N s
45 -10.281181 2 C py 44 9.095188 2 C px
353 8.892394 14 N s 538 -8.395687 23 O s
567 -7.515082 24 O s 210 -6.657400 9 N py
499 -6.433229 21 O s 10 -6.375862 1 C s
Vector 166 Occ=0.000000D+00 E= 4.678776D-01
MO Center= -4.0D-01, -5.6D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.311208 12 N s 538 -11.862929 23 O s
266 11.457570 11 N s 45 -10.802413 2 C py
44 10.248793 2 C px 297 7.155072 12 N py
103 -7.087710 4 C py 74 6.486786 3 C py
10 -5.711859 1 C s 68 -5.631754 3 C s
Vector 167 Occ=0.000000D+00 E= 4.781897D-01
MO Center= 2.7D-01, 6.7D-02, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 21.812085 14 N s 441 -15.711802 19 O s
266 15.234617 11 N s 470 -9.099015 20 O s
161 -8.385832 6 C py 355 7.884011 14 N py
15 -7.702869 1 C px 210 -5.438019 9 N py
296 -5.138319 12 N px 44 5.001219 2 C px
Vector 168 Occ=0.000000D+00 E= 4.810542D-01
MO Center= 3.1D-01, -3.0D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.734775 11 N s 499 -10.650135 21 O s
16 -9.363708 1 C py 353 -8.973707 14 N s
160 8.397716 6 C px 269 -7.785045 11 N pz
441 6.574965 19 O s 101 -5.488067 4 C s
268 5.407407 11 N py 73 5.180678 3 C px
Vector 169 Occ=0.000000D+00 E= 4.873910D-01
MO Center= -3.9D-01, -5.7D-01, -5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.765105 11 N s 353 14.521585 14 N s
441 -10.055958 19 O s 470 -9.516418 20 O s
567 -8.430711 24 O s 538 8.003341 23 O s
126 -6.478994 5 C s 16 -5.766026 1 C py
101 -5.159668 4 C s 268 -5.097883 11 N py
Vector 170 Occ=0.000000D+00 E= 4.923739D-01
MO Center= 9.2D-02, -1.1D-01, 1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.315944 1 C py 412 -14.485223 18 O s
160 -12.578205 6 C px 210 11.248096 9 N py
101 10.886346 4 C s 353 10.772440 14 N s
355 -9.797603 14 N py 295 9.696515 12 N s
268 -8.820469 11 N py 266 -8.364715 11 N s
Vector 171 Occ=0.000000D+00 E= 4.943148D-01
MO Center= -4.2D-01, -3.7D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 20.738562 23 O s 297 -15.563490 12 N py
295 -12.946215 12 N s 412 -12.222208 18 O s
441 12.039551 19 O s 355 -11.196703 14 N py
567 -10.444592 24 O s 45 8.107816 2 C py
44 -7.144301 2 C px 160 -6.317925 6 C px
Vector 172 Occ=0.000000D+00 E= 5.030941D-01
MO Center= -1.0D+00, 9.2D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 17.776551 24 O s 538 -15.586745 23 O s
297 15.262396 12 N py 296 11.393765 12 N px
499 -9.926771 21 O s 353 7.942963 14 N s
44 -7.890822 2 C px 15 7.290052 1 C px
16 -7.191121 1 C py 237 6.746112 10 C s
center of mass
--------------
x = -0.03904250 y = -0.03644117 z = 0.02468944
moments of inertia (a.u.)
------------------
3966.015453431567 -257.011463675522 498.909705162592
-257.011463675522 3702.668811624063 -504.159833451227
498.909705162592 -504.159833451227 6421.669538081454
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.352179 3.291275 3.291275 -6.934728
1 0 1 0 -2.137205 2.130333 2.130333 -6.397872
1 0 0 1 -1.558361 0.068279 0.068279 -1.694918
2 2 0 0 -90.235652 -825.400415 -825.400415 1560.565179
2 1 1 0 -6.486970 -63.265041 -63.265041 120.043112
2 1 0 1 1.700968 125.556885 125.556885 -249.412802
2 0 2 0 -69.496323 -919.637390 -919.637390 1769.778457
2 0 1 1 -3.954448 -122.781470 -122.781470 241.608493
2 0 0 2 -77.562672 -201.079126 -201.079126 324.595579
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.220486 0.143728 -0.287324 0.000477 0.001414 0.000353
2 C -2.513335 -1.144574 0.131574 0.000500 -0.001958 -0.001676
3 C -2.726188 -3.745640 -0.036948 0.000162 -0.000012 -0.000657
4 C -0.603735 -5.193753 -0.567702 -0.001504 0.001297 0.000293
5 C 1.701658 -4.010162 -0.982766 -0.000224 -0.001912 0.000962
6 C 1.859036 -1.399233 -0.884434 -0.001002 -0.000794 0.001907
7 H -4.530950 -4.632616 0.293604 -0.000626 -0.000075 0.000252
8 H 3.393238 -5.063805 -1.424733 0.000636 0.000189 -0.000229
9 N -0.024939 2.795321 -0.129955 0.001688 -0.000460 0.000446
10 C -0.899231 4.542342 -2.069982 0.000196 -0.000002 0.000910
11 N 1.201856 3.787742 1.931521 0.001195 -0.000070 0.001686
12 N -4.896673 0.198850 0.885803 -0.002163 0.001298 0.000205
13 O -0.900615 -7.733703 -0.661921 0.002184 0.000077 -0.000313
14 N 4.397032 -0.327734 -1.549558 0.002169 0.000792 -0.000921
15 H -2.263894 5.863989 -1.280346 -0.001249 0.000696 0.000599
16 H -1.800567 3.429721 -3.546869 -0.000699 -0.000401 -0.001203
17 H 0.700484 5.565530 -2.868162 0.000985 0.000429 -0.000627
18 O 6.130666 -1.839484 -1.755820 -0.000492 0.000719 -0.000980
19 O 4.588257 1.938438 -1.909898 0.000582 0.000004 0.000687
20 O 1.936357 2.279416 3.533609 -0.000957 -0.000589 -0.001166
21 O 1.431387 6.081956 1.971219 -0.000480 0.000059 -0.001524
22 H 0.670222 -8.573364 -1.025443 -0.000967 -0.000680 0.000062
23 O -4.795246 2.435643 1.424082 -0.001024 -0.000483 0.000191
24 O -6.819620 -1.077619 0.945960 0.000614 0.000462 0.000742
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 56.97 |
----------------------------------------
| WALL | 0.04 | 64.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -1015.92917652 -1.5D-04 0.00307 0.00063 0.02799 0.09215 3328.2
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 1.40928 0.00201
2 Stretch 1 6 1.40623 0.00049
3 Stretch 1 9 1.40944 -0.00034
4 Stretch 2 3 1.38390 0.00018
5 Stretch 2 12 1.50178 0.00307
6 Stretch 3 4 1.38838 0.00045
7 Stretch 3 7 1.07843 0.00063
8 Stretch 4 5 1.38883 0.00036
9 Stretch 4 13 1.35415 0.00047
10 Stretch 5 6 1.38513 0.00095
11 Stretch 5 8 1.08021 0.00048
12 Stretch 6 14 1.49972 0.00288
13 Stretch 9 10 1.45694 0.00093
14 Stretch 9 11 1.37378 -0.00114
15 Stretch 10 15 1.08869 0.00151
16 Stretch 10 16 1.08855 0.00139
17 Stretch 10 17 1.09004 0.00122
18 Stretch 11 20 1.22756 -0.00072
19 Stretch 11 21 1.22029 -0.00002
20 Stretch 12 23 1.21863 -0.00047
21 Stretch 12 24 1.22178 -0.00075
22 Stretch 13 22 0.96198 -0.00053
23 Stretch 14 18 1.22209 -0.00075
24 Stretch 14 19 1.21848 -0.00006
25 Bend 1 2 3 122.75690 -0.00032
26 Bend 1 2 12 122.40120 0.00078
27 Bend 1 6 5 122.72187 -0.00009
28 Bend 1 6 14 122.27640 -0.00030
29 Bend 1 9 10 124.52510 0.00038
30 Bend 1 9 11 117.52840 -0.00023
31 Bend 2 1 6 115.35327 -0.00023
32 Bend 2 1 9 122.37885 0.00086
33 Bend 2 3 4 119.74607 0.00014
34 Bend 2 3 7 119.63737 -0.00019
35 Bend 2 12 23 119.00758 0.00074
36 Bend 2 12 24 116.40156 -0.00021
37 Bend 3 2 12 114.80894 -0.00046
38 Bend 3 4 5 119.58316 0.00051
39 Bend 3 4 13 117.47994 0.00012
40 Bend 4 3 7 120.59718 0.00005
41 Bend 4 5 6 119.78299 -0.00001
42 Bend 4 5 8 121.96368 0.00028
43 Bend 4 13 22 111.44258 0.00101
44 Bend 5 4 13 122.93660 -0.00063
45 Bend 5 6 14 114.97070 0.00038
46 Bend 6 1 9 122.26734 -0.00063
47 Bend 6 5 8 118.24036 -0.00026
48 Bend 6 14 18 116.46988 0.00018
49 Bend 6 14 19 118.89441 0.00018
50 Bend 9 10 15 110.35410 -0.00013
51 Bend 9 10 16 107.56789 0.00031
52 Bend 9 10 17 109.97538 -0.00002
53 Bend 9 11 20 116.71009 -0.00053
54 Bend 9 11 21 116.16952 -0.00069
55 Bend 10 9 11 117.84167 -0.00015
56 Bend 15 10 16 109.41368 -0.00015
57 Bend 15 10 17 110.16736 0.00013
58 Bend 16 10 17 109.31416 -0.00015
59 Bend 18 14 19 124.60587 -0.00036
60 Bend 20 11 21 127.11957 0.00122
61 Bend 23 12 24 124.58222 -0.00053
62 Torsion 1 2 3 4 1.89955 0.00002
63 Torsion 1 2 3 7 -179.69220 -0.00005
64 Torsion 1 2 12 23 -8.19278 0.00000
65 Torsion 1 2 12 24 172.82793 0.00045
66 Torsion 1 6 5 4 2.30769 0.00002
67 Torsion 1 6 5 8 -178.97621 -0.00005
68 Torsion 1 6 14 18 172.04818 0.00061
69 Torsion 1 6 14 19 -9.84706 0.00050
70 Torsion 1 9 10 15 122.62025 -0.00007
71 Torsion 1 9 10 16 3.32430 0.00000
72 Torsion 1 9 10 17 -115.63679 0.00000
73 Torsion 1 9 11 20 -3.08389 -0.00011
74 Torsion 1 9 11 21 177.22008 -0.00015
75 Torsion 2 1 6 5 -1.89650 -0.00001
76 Torsion 2 1 6 14 175.97458 -0.00017
77 Torsion 2 1 9 10 -76.78030 0.00026
78 Torsion 2 1 9 11 107.03242 0.00025
79 Torsion 2 3 4 5 -1.50189 -0.00002
80 Torsion 2 3 4 13 178.69150 -0.00001
81 Torsion 3 2 1 6 -0.21884 -0.00001
82 Torsion 3 2 1 9 179.52119 -0.00008
83 Torsion 3 2 12 23 169.77138 -0.00012
84 Torsion 3 2 12 24 -9.20790 0.00033
85 Torsion 3 4 5 6 -0.53009 -0.00001
86 Torsion 3 4 5 8 -179.19686 0.00007
87 Torsion 3 4 13 22 -179.50247 -0.00004
88 Torsion 4 3 2 12 -176.05652 0.00012
89 Torsion 4 5 6 14 -175.70681 0.00019
90 Torsion 5 4 3 7 -179.89460 0.00005
91 Torsion 5 4 13 22 0.69792 -0.00004
92 Torsion 5 6 1 9 178.36316 0.00007
93 Torsion 5 6 14 18 -9.92751 0.00045
94 Torsion 5 6 14 19 168.17725 0.00034
95 Torsion 6 1 2 12 177.58369 -0.00014
96 Torsion 6 1 9 10 102.94185 0.00018
97 Torsion 6 1 9 11 -73.24542 0.00017
98 Torsion 6 5 4 13 179.26549 -0.00002
99 Torsion 7 3 2 12 2.35173 0.00005
100 Torsion 7 3 4 13 0.29879 0.00006
101 Torsion 8 5 4 13 0.59871 0.00007
102 Torsion 8 5 6 14 3.00929 0.00011
103 Torsion 9 1 2 12 -2.67629 -0.00022
104 Torsion 9 1 6 14 -3.76576 -0.00010
105 Torsion 10 9 11 20 -179.53179 -0.00015
106 Torsion 10 9 11 21 0.77218 -0.00018
107 Torsion 11 9 10 15 -61.20344 -0.00006
108 Torsion 11 9 10 16 179.50060 0.00001
109 Torsion 11 9 10 17 60.53951 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.45038E-07
Largest S eigenvalue : 4.79404E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.45D-07 3.70D-07 4.60D-07 1.66D-06 3.38D-06 4.79D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 3239.7
Time prior to 1st pass: 3239.7
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9270388704 -2.44D+03 6.61D-04 1.61D-02 3264.7
d= 0,ls=0.0,diis 2 -1015.9293618311 -2.32D-03 6.19D-05 2.42D-04 3286.5
d= 0,ls=0.0,diis 3 -1015.9293630150 -1.18D-06 3.72D-05 3.99D-04 3308.1
d= 0,ls=0.0,diis 4 -1015.9293923172 -2.93D-05 1.54D-05 1.28D-04 3329.7
d= 0,ls=0.0,diis 5 -1015.9294033865 -1.11D-05 5.83D-06 1.67D-05 3351.3
d= 0,ls=0.0,diis 6 -1015.9294049720 -1.59D-06 2.46D-06 1.93D-06 3372.9
d= 0,ls=0.0,diis 7 -1015.9294051373 -1.65D-07 1.16D-06 5.01D-07 3394.5
Total DFT energy = -1015.929405137327
One electron energy = -4215.334526608141
Coulomb energy = 1903.749620149565
Exchange-Corr. energy = -127.868801677224
Nuclear repulsion energy = 1423.524302998474
Numeric. integr. density = 131.999977191511
Total iterative time = 154.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023571D+01
MO Center= -4.5D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565250 10 C s 225 0.452886 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273976D+00
MO Center= 2.2D+00, -7.3D-03, -7.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.373017 14 N s 433 0.256793 19 O s
404 0.251976 18 O s 349 0.152525 14 N s
437 0.152694 19 O s
Vector 20 Occ=2.000000D+00 E=-1.273248D+00
MO Center= -2.4D+00, 2.1D-01, 4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.375819 12 N s 530 0.258359 23 O s
559 0.254410 24 O s 291 0.155146 12 N s
534 0.153571 23 O s
Vector 21 Occ=2.000000D+00 E=-1.260311D+00
MO Center= 6.8D-01, 2.0D+00, 1.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400976 11 N s 491 0.249120 21 O s
462 0.237322 20 O s 262 0.150684 11 N s
Vector 22 Occ=2.000000D+00 E=-1.129457D+00
MO Center= -3.2D-01, -3.9D+00, -3.6D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504621 13 O s 320 0.351489 13 O s
312 -0.171439 13 O s
Vector 23 Occ=2.000000D+00 E=-1.100787D+00
MO Center= 2.4D+00, -3.7D-02, -8.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.346040 18 O s 433 -0.342769 19 O s
437 -0.258486 19 O s 408 0.256487 18 O s
347 -0.191653 14 N py
Vector 24 Occ=2.000000D+00 E=-1.099969D+00
MO Center= -2.6D+00, 2.4D-01, 5.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.346430 24 O s 530 -0.343646 23 O s
534 -0.258688 23 O s 563 0.253824 24 O s
289 -0.179410 12 N py
Vector 25 Occ=2.000000D+00 E=-1.077547D+00
MO Center= 7.5D-01, 2.1D+00, 1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350323 21 O s 462 -0.347034 20 O s
466 -0.257178 20 O s 495 0.254463 21 O s
260 0.202333 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016432D+00
MO Center= 9.5D-02, 1.3D+00, 1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.402382 9 N s 204 0.245487 9 N s
6 0.173912 1 C s 208 -0.161862 9 N s
462 -0.151063 20 O s
Vector 27 Occ=2.000000D+00 E=-9.401566D-01
MO Center= -1.4D-01, -8.6D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.215596 6 C s 35 0.214522 2 C s
122 0.185056 5 C s 64 0.183748 3 C s
Vector 28 Occ=2.000000D+00 E=-8.727576D-01
MO Center= -1.7D-01, -7.8D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.261076 2 C s 151 0.261193 6 C s
64 -0.166484 3 C s 122 0.163428 5 C s
353 -0.154888 14 N s
Vector 29 Occ=2.000000D+00 E=-8.333082D-01
MO Center= -2.2D-01, -1.3D+00, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278051 4 C s 6 -0.188515 1 C s
64 0.171779 3 C s 122 0.166268 5 C s
Vector 30 Occ=2.000000D+00 E=-7.743178D-01
MO Center= -4.8D-02, 1.5D+00, -1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.266618 10 C s 258 -0.203592 11 N s
203 -0.161020 9 N pz 208 0.154926 9 N s
Vector 31 Occ=2.000000D+00 E=-7.688947D-01
MO Center= -2.4D-01, 5.9D-01, -3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.257311 10 C s 6 -0.225072 1 C s
10 -0.152474 1 C s
Vector 32 Occ=2.000000D+00 E=-7.533349D-01
MO Center= 1.3D-02, -1.5D+00, -3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280803 5 C s 64 -0.253457 3 C s
345 -0.165178 14 N s
Vector 33 Occ=2.000000D+00 E=-6.986983D-01
MO Center= -4.5D-01, -1.1D+00, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.213503 4 C s 318 0.155761 13 O py
Vector 34 Occ=2.000000D+00 E=-6.498568D-01
MO Center= -2.6D-01, -6.5D-01, -1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.163782 12 N s 151 0.150821 6 C s
Vector 35 Occ=2.000000D+00 E=-6.377030D-01
MO Center= 4.9D-01, -3.2D-01, -3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.222025 14 N s 437 -0.182159 19 O s
408 -0.176209 18 O s 433 -0.169823 19 O s
404 -0.165766 18 O s
Vector 36 Occ=2.000000D+00 E=-6.162408D-01
MO Center= -6.7D-01, -9.5D-01, -8.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.224066 1 C py 563 0.187663 24 O s
287 -0.171110 12 N s 559 0.166878 24 O s
534 0.161092 23 O s 208 -0.159116 9 N s
Vector 37 Occ=2.000000D+00 E=-5.902842D-01
MO Center= 2.4D-01, -3.7D-01, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.173752 9 N s
Vector 38 Occ=2.000000D+00 E=-5.862662D-01
MO Center= 6.5D-01, 1.3D+00, 8.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.319992 9 N s 466 -0.247098 20 O s
462 -0.227982 20 O s 258 0.225439 11 N s
495 -0.217109 21 O s 266 -0.196637 11 N s
491 -0.196000 21 O s 262 0.158815 11 N s
Vector 39 Occ=2.000000D+00 E=-5.778743D-01
MO Center= 1.7D-01, 6.7D-02, -1.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 0.132869 14 N px 353 0.132030 14 N s
Vector 40 Occ=2.000000D+00 E=-5.755818D-01
MO Center= -2.1D+00, 1.1D-01, 3.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.308112 12 N pz 286 0.202685 12 N pz
294 0.189715 12 N pz 562 0.163699 24 O pz
Vector 41 Occ=2.000000D+00 E=-5.728188D-01
MO Center= 1.8D+00, -1.3D-01, -5.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.259029 14 N pz 266 0.191970 11 N s
344 0.170023 14 N pz 352 0.163688 14 N pz
Vector 42 Occ=2.000000D+00 E=-5.646220D-01
MO Center= 1.0D+00, 9.7D-01, 3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.228210 11 N px 408 -0.165601 18 O s
255 0.150592 11 N px
Vector 43 Occ=2.000000D+00 E=-5.588109D-01
MO Center= -1.8D+00, -9.9D-01, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.235689 24 O s 559 0.198417 24 O s
288 0.182247 12 N px 16 0.158846 1 C py
Vector 44 Occ=2.000000D+00 E=-5.538241D-01
MO Center= -7.3D-02, 1.7D+00, 5.3D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.184493 21 O s 491 0.153851 21 O s
260 -0.151473 11 N py
Vector 45 Occ=2.000000D+00 E=-5.495842D-01
MO Center= 7.1D-01, 5.4D-02, -3.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.219187 19 O s 347 -0.191565 14 N py
435 0.176388 19 O py 433 0.170654 19 O s
408 -0.150387 18 O s
Vector 46 Occ=2.000000D+00 E=-5.331265D-01
MO Center= 1.5D-01, -2.2D-01, 3.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.131272 19 O s 15 -0.125954 1 C px
534 -0.126314 23 O s 44 0.124291 2 C px
259 -0.122463 11 N px 408 -0.120774 18 O s
Vector 47 Occ=2.000000D+00 E=-5.141852D-01
MO Center= -5.1D-02, 6.1D-01, 5.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.182803 20 O s 495 -0.176067 21 O s
260 0.155296 11 N py 493 -0.151579 21 O py
Vector 48 Occ=2.000000D+00 E=-4.856925D-01
MO Center= -5.1D-01, -3.8D-01, -3.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.151885 3 C py
Vector 49 Occ=2.000000D+00 E=-4.796584D-01
MO Center= -3.3D-01, -2.5D+00, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.237842 13 O pz 323 0.206077 13 O pz
96 0.202580 4 C pz 16 -0.187666 1 C py
315 0.162038 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.677640D-01
MO Center= -3.8D-02, -9.2D-01, -3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.141658 10 C px 65 0.130784 3 C px
Vector 51 Occ=2.000000D+00 E=-4.560322D-01
MO Center= -3.0D-01, 1.0D+00, -6.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.197278 10 C px 370 -0.153141 15 H s
Vector 52 Occ=2.000000D+00 E=-4.435477D-01
MO Center= -4.3D-01, 1.8D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222141 10 C py 380 -0.222096 16 H s
266 0.172145 11 N s 227 0.158812 10 C py
379 -0.151876 16 H s
Vector 53 Occ=2.000000D+00 E=-4.342432D-01
MO Center= -4.1D-01, -3.1D+00, -3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.256860 13 O px 320 -0.217432 13 O s
321 0.203706 13 O px 98 -0.180478 4 C px
313 0.180042 13 O px 94 -0.167083 4 C px
Vector 54 Occ=2.000000D+00 E=-4.123380D-01
MO Center= -2.5D-01, -1.3D+00, -2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.227155 13 O pz 323 0.202436 13 O pz
266 -0.200252 11 N s 9 -0.169627 1 C pz
154 -0.154937 6 C pz 315 0.155132 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.590633D-01
MO Center= -2.8D-02, -5.5D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.182231 18 O px 409 0.160886 18 O px
531 -0.158498 23 O px 434 0.157315 19 O px
560 -0.152475 24 O px
Vector 56 Occ=2.000000D+00 E=-3.558020D-01
MO Center= 6.2D-01, 3.2D-01, -3.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.277877 11 N s 436 0.243417 19 O pz
440 0.223311 19 O pz 407 -0.182418 18 O pz
432 0.167917 19 O pz 411 -0.165313 18 O pz
Vector 57 Occ=2.000000D+00 E=-3.544847D-01
MO Center= 1.3D-01, 1.7D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
407 0.223988 18 O pz 411 0.204475 18 O pz
562 0.202452 24 O pz 436 -0.183548 19 O pz
566 0.184465 24 O pz 533 -0.178979 23 O pz
440 -0.166546 19 O pz 537 -0.162110 23 O pz
16 -0.155793 1 C py 403 0.154241 18 O pz
Vector 58 Occ=2.000000D+00 E=-3.532280D-01
MO Center= -1.1D+00, 4.6D-01, 9.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.232984 23 O pz 266 -0.212540 11 N s
537 0.212422 23 O pz 529 0.160929 23 O pz
434 -0.150725 19 O px
Vector 59 Occ=2.000000D+00 E=-3.448262D-01
MO Center= 5.1D-01, 8.4D-01, 5.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.196796 9 N s 494 0.164725 21 O pz
465 0.160223 20 O pz 498 0.151378 21 O pz
Vector 60 Occ=2.000000D+00 E=-3.404279D-01
MO Center= 4.8D-01, 9.9D-01, 4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.328017 9 N s 16 -0.260886 1 C py
494 0.183658 21 O pz 434 0.172383 19 O px
498 0.167440 21 O pz 438 0.163812 19 O px
204 0.161644 9 N s
Vector 61 Occ=2.000000D+00 E=-3.356629D-01
MO Center= -3.5D-01, -1.6D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.230269 24 O py 565 0.209462 24 O py
406 -0.198866 18 O py 410 -0.180881 18 O py
557 0.160793 24 O py 16 0.158918 1 C py
Vector 62 Occ=2.000000D+00 E=-3.326263D-01
MO Center= -3.9D-01, -2.7D-01, 3.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.165267 23 O px 535 0.157984 23 O px
Vector 63 Occ=2.000000D+00 E=-3.254203D-01
MO Center= 7.9D-01, 1.8D+00, 1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.265653 20 O px 492 0.266910 21 O px
467 -0.242616 20 O px 496 0.241191 21 O px
459 -0.182937 20 O px 488 0.183576 21 O px
Vector 64 Occ=2.000000D+00 E=-3.170130D-01
MO Center= 3.9D-01, 4.5D-01, 7.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.219179 20 O py 468 0.194978 20 O py
494 -0.186629 21 O pz 498 -0.173887 21 O pz
10 0.163554 1 C s 460 0.153853 20 O py
266 -0.151122 11 N s
Vector 65 Occ=2.000000D+00 E=-2.965258D-01
MO Center= 1.8D-01, 7.7D-01, 3.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.194213 21 O pz 201 0.186744 9 N px
498 0.183920 21 O pz 205 0.174844 9 N px
464 -0.154558 20 O py
Vector 66 Occ=2.000000D+00 E=-2.848181D-01
MO Center= 5.5D-03, 3.6D-01, 5.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.236710 9 N px 205 0.237652 9 N px
197 0.159470 9 N px
Vector 67 Occ=0.000000D+00 E=-1.371444D-01
MO Center= -6.3D-03, -6.9D-01, -2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.210178 3 C pz 129 -0.208119 5 C pz
352 0.208183 14 N pz 208 -0.186717 9 N s
294 -0.182199 12 N pz 348 0.181476 14 N pz
133 -0.179054 5 C pz 162 0.178451 6 C pz
67 0.170746 3 C pz 440 -0.167064 19 O pz
Vector 68 Occ=0.000000D+00 E=-1.297312D-01
MO Center= -3.0D-01, -1.6D-02, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.250774 11 N s 13 -0.248410 1 C pz
294 0.229742 12 N pz 352 0.213260 14 N pz
290 0.201654 12 N pz 16 -0.188196 1 C py
348 0.187031 14 N pz 9 -0.185628 1 C pz
566 -0.182280 24 O pz 17 -0.178282 1 C pz
Vector 69 Occ=0.000000D+00 E=-6.439938D-02
MO Center= 4.4D-01, 1.3D+00, 7.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.416349 1 C py 263 -0.350611 11 N px
353 -0.345126 14 N s 259 -0.301755 11 N px
17 -0.266259 1 C pz 266 -0.264689 11 N s
101 0.240346 4 C s 496 0.219374 21 O px
467 0.210405 20 O px 255 -0.202428 11 N px
Vector 70 Occ=0.000000D+00 E=-5.419495D-02
MO Center= 2.3D-02, -4.8D-01, 3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.712977 11 N s 100 -0.356651 4 C pz
208 -0.274185 9 N s 104 -0.266597 4 C pz
17 -0.261357 1 C pz 96 -0.240550 4 C pz
237 -0.238532 10 C s 133 0.232204 5 C pz
13 -0.230283 1 C pz 499 -0.205620 21 O s
Vector 71 Occ=0.000000D+00 E=-4.317682D-02
MO Center= -2.0D-01, -7.3D-01, -2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.506404 6 C pz 133 -0.429884 5 C pz
46 -0.366083 2 C pz 42 -0.300286 2 C pz
158 0.300765 6 C pz 75 0.286054 3 C pz
294 0.246730 12 N pz 129 -0.240941 5 C pz
352 -0.238702 14 N pz 71 0.225012 3 C pz
Vector 72 Occ=0.000000D+00 E=-3.979580D-02
MO Center= 9.2D-01, -4.5D+00, -7.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.221282 8 H s 518 1.074008 22 H s
131 -0.793003 5 C px 517 0.647242 22 H s
160 0.546468 6 C px 103 0.487282 4 C py
178 0.484155 7 H s 295 -0.470339 12 N s
97 -0.442788 4 C s 237 -0.400995 10 C s
Vector 73 Occ=0.000000D+00 E=-1.483806D-02
MO Center= -1.0D+00, 3.3D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.065253 10 C s 382 -2.314248 16 H s
353 1.414233 14 N s 178 -1.226261 7 H s
233 1.027454 10 C s 74 -0.983693 3 C py
73 -0.935735 3 C px 44 0.765808 2 C px
103 0.714025 4 C py 266 -0.694884 11 N s
Vector 74 Occ=0.000000D+00 E= 3.626595D-03
MO Center= 2.4D-01, -1.0D+00, -9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.932456 8 H s 237 -2.610387 10 C s
178 -2.573888 7 H s 73 -2.488675 3 C px
131 -2.227374 5 C px 16 -1.786525 1 C py
295 1.325446 12 N s 44 1.294441 2 C px
208 1.299153 9 N s 74 -1.259375 3 C py
Vector 75 Occ=0.000000D+00 E= 6.377139D-03
MO Center= -2.2D+00, -1.7D+00, 1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.006122 7 H s 73 2.887007 3 C px
131 1.581343 5 C px 15 1.515316 1 C px
44 -1.497874 2 C px 160 -1.430250 6 C px
353 1.431771 14 N s 72 -1.306592 3 C s
74 1.117704 3 C py 188 -1.108210 8 H s
Vector 76 Occ=0.000000D+00 E= 1.205539D-02
MO Center= 5.9D-01, -4.8D-01, -1.2D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.300480 10 C s 188 3.934534 8 H s
131 -2.910194 5 C px 160 2.428625 6 C px
518 -1.581810 22 H s 103 -1.481971 4 C py
353 -1.419251 14 N s 15 -1.390510 1 C px
132 1.302149 5 C py 372 -1.193745 15 H s
Vector 77 Occ=0.000000D+00 E= 2.677553D-02
MO Center= -3.2D-01, 7.9D-01, -7.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.279162 16 H s 295 3.110777 12 N s
208 -2.328398 9 N s 372 -2.008674 15 H s
15 1.767969 1 C px 237 1.769548 10 C s
17 1.701703 1 C pz 392 -1.541859 17 H s
266 1.439726 11 N s 160 -1.429389 6 C px
Vector 78 Occ=0.000000D+00 E= 3.255784D-02
MO Center= -3.8D-01, 5.8D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.542862 2 C px 295 2.946906 12 N s
392 2.706297 17 H s 353 -2.542621 14 N s
16 2.095958 1 C py 160 2.073028 6 C px
178 1.767682 7 H s 45 -1.670725 2 C py
372 -1.469507 15 H s 188 -1.305428 8 H s
Vector 79 Occ=0.000000D+00 E= 3.954429D-02
MO Center= -4.1D-01, -3.6D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.416461 15 H s 392 -1.292585 17 H s
133 -1.273755 5 C pz 237 1.258687 10 C s
162 1.165040 6 C pz 382 -1.161330 16 H s
295 -1.018839 12 N s 238 0.982032 10 C px
16 -0.942173 1 C py 499 -0.867757 21 O s
Vector 80 Occ=0.000000D+00 E= 5.003255D-02
MO Center= -2.7D-01, 2.7D-01, -7.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.057331 4 C py 237 3.532200 10 C s
44 -2.838810 2 C px 132 -2.336618 5 C py
372 -2.273642 15 H s 518 2.100720 22 H s
392 2.082541 17 H s 45 2.014702 2 C py
101 -1.995825 4 C s 16 -1.883466 1 C py
Vector 81 Occ=0.000000D+00 E= 5.556571D-02
MO Center= 2.3D-01, -1.8D+00, -5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.237265 8 H s 16 4.022864 1 C py
178 3.258756 7 H s 237 -3.159362 10 C s
43 -2.387339 2 C s 159 -2.303541 6 C s
132 2.256137 5 C py 130 -1.703259 5 C s
353 1.641625 14 N s 72 -1.553186 3 C s
Vector 82 Occ=0.000000D+00 E= 5.692391D-02
MO Center= 1.1D-01, -6.6D-01, -1.1D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.582896 6 C px 237 3.077718 10 C s
392 -3.048249 17 H s 15 -3.016644 1 C px
295 2.647979 12 N s 372 2.652963 15 H s
16 -2.554401 1 C py 44 2.470646 2 C px
162 -2.379431 6 C pz 101 -2.165879 4 C s
Vector 83 Occ=0.000000D+00 E= 6.778564D-02
MO Center= -4.4D-02, -1.4D+00, -2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.837294 1 C py 132 3.541969 5 C py
237 -3.230409 10 C s 295 -2.935808 12 N s
46 2.329218 2 C pz 101 2.310005 4 C s
518 2.240739 22 H s 266 -2.162373 11 N s
103 2.145577 4 C py 15 -1.993842 1 C px
Vector 84 Occ=0.000000D+00 E= 6.832300D-02
MO Center= -3.8D-01, -1.2D+00, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.920666 9 N s 16 -1.765329 1 C py
44 1.761446 2 C px 237 1.754769 10 C s
103 -1.571337 4 C py 160 1.542642 6 C px
240 1.469997 10 C pz 45 -1.380895 2 C py
266 1.345756 11 N s 295 1.321733 12 N s
Vector 85 Occ=0.000000D+00 E= 7.666070D-02
MO Center= 2.3D-01, -7.4D-01, -5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.693034 8 H s 132 3.175698 5 C py
266 -2.558893 11 N s 44 -2.525993 2 C px
295 -2.527724 12 N s 382 -2.460245 16 H s
161 -2.437159 6 C py 353 2.214034 14 N s
392 2.101311 17 H s 470 2.066428 20 O s
Vector 86 Occ=0.000000D+00 E= 8.194899D-02
MO Center= -4.0D-01, -2.8D-01, -5.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.939856 1 C py 160 -3.306213 6 C px
353 3.159852 14 N s 210 2.777994 9 N py
208 -2.669957 9 N s 295 -2.452879 12 N s
73 -2.217350 3 C px 103 2.191831 4 C py
162 2.176615 6 C pz 178 -2.049557 7 H s
Vector 87 Occ=0.000000D+00 E= 8.814836D-02
MO Center= 2.5D-03, -1.4D+00, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.273118 14 N s 295 -3.775478 12 N s
103 -3.526305 4 C py 208 3.196751 9 N s
441 -2.783534 19 O s 567 2.530856 24 O s
160 -2.388528 6 C px 102 -2.066144 4 C px
162 1.949018 6 C pz 74 1.774365 3 C py
Vector 88 Occ=0.000000D+00 E= 9.213762D-02
MO Center= -3.5D-01, -1.3D+00, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.750804 10 C s 16 -8.551654 1 C py
266 5.926842 11 N s 353 4.268714 14 N s
101 -4.222478 4 C s 103 -3.952473 4 C py
14 -2.585228 1 C s 161 -2.551619 6 C py
210 -2.466981 9 N py 104 2.444648 4 C pz
Vector 89 Occ=0.000000D+00 E= 9.554987D-02
MO Center= -1.7D-02, -3.1D-01, -8.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.046299 8 H s 131 -5.346832 5 C px
266 5.131755 11 N s 103 -5.066423 4 C py
208 4.826517 9 N s 237 -3.839001 10 C s
295 3.657723 12 N s 382 3.587807 16 H s
14 -3.101296 1 C s 16 -2.982546 1 C py
Vector 90 Occ=0.000000D+00 E= 9.671787D-02
MO Center= -1.2D+00, -5.8D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.403661 10 C s 16 -6.650066 1 C py
15 -5.831871 1 C px 178 -5.515186 7 H s
73 -5.312764 3 C px 74 -4.644743 3 C py
382 -4.384179 16 H s 160 3.278811 6 C px
44 3.121040 2 C px 43 2.904566 2 C s
Vector 91 Occ=0.000000D+00 E= 1.039778D-01
MO Center= -2.2D-01, -4.4D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.466425 14 N s 266 5.890303 11 N s
295 -4.118534 12 N s 412 -3.812488 18 O s
160 -3.415470 6 C px 44 -3.324783 2 C px
208 -3.176221 9 N s 16 -2.816884 1 C py
46 2.753075 2 C pz 372 2.526046 15 H s
Vector 92 Occ=0.000000D+00 E= 1.059814D-01
MO Center= 4.3D-01, -6.9D-01, -7.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.758151 5 C px 266 5.783694 11 N s
188 -5.139627 8 H s 16 -4.788077 1 C py
73 4.561701 3 C px 412 3.783299 18 O s
355 3.352061 14 N py 178 2.815886 7 H s
101 -2.795546 4 C s 15 2.683175 1 C px
Vector 93 Occ=0.000000D+00 E= 1.101371D-01
MO Center= -1.4D+00, -6.4D-01, -8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.034568 10 C s 16 6.692095 1 C py
178 6.578652 7 H s 73 5.563474 3 C px
74 5.060337 3 C py 208 -4.719435 9 N s
295 4.227056 12 N s 266 -3.581615 11 N s
211 3.351094 9 N pz 103 -3.315823 4 C py
Vector 94 Occ=0.000000D+00 E= 1.178537D-01
MO Center= -3.1D-02, -1.4D-01, 9.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.139268 9 N s 131 4.658886 5 C px
188 -4.667461 8 H s 268 4.279032 11 N py
499 -4.268644 21 O s 14 2.923499 1 C s
160 -2.891018 6 C px 45 2.484928 2 C py
130 2.476207 5 C s 382 -2.432630 16 H s
Vector 95 Occ=0.000000D+00 E= 1.191373D-01
MO Center= -1.9D-01, 6.6D-01, -6.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.961645 10 C s 131 -3.813885 5 C px
188 3.445234 8 H s 17 2.972859 1 C pz
295 -2.966395 12 N s 382 -2.946252 16 H s
268 2.583152 11 N py 499 -2.556810 21 O s
211 2.541497 9 N pz 103 2.221991 4 C py
Vector 96 Occ=0.000000D+00 E= 1.250266D-01
MO Center= 4.4D-01, -1.3D-01, 7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.423143 11 N s 208 -5.666692 9 N s
268 -5.277966 11 N py 353 -4.778820 14 N s
16 -4.272780 1 C py 470 -4.059617 20 O s
211 -3.665287 9 N pz 499 3.007890 21 O s
441 2.943352 19 O s 101 -2.866752 4 C s
Vector 97 Occ=0.000000D+00 E= 1.302835D-01
MO Center= -2.8D-01, 1.8D+00, -7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.891639 11 N s 237 11.108576 10 C s
16 -8.911633 1 C py 208 -8.108906 9 N s
382 6.784412 16 H s 210 -5.390698 9 N py
101 -5.134087 4 C s 372 -4.518649 15 H s
240 4.446438 10 C pz 211 -4.230551 9 N pz
Vector 98 Occ=0.000000D+00 E= 1.349732D-01
MO Center= -4.8D-01, 5.8D-02, -2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.093913 1 C py 160 -6.617814 6 C px
15 5.079540 1 C px 101 4.835746 4 C s
178 -3.934872 7 H s 392 -3.896673 17 H s
295 3.565879 12 N s 266 -3.432722 11 N s
46 -3.331703 2 C pz 72 2.963783 3 C s
Vector 99 Occ=0.000000D+00 E= 1.392006D-01
MO Center= -5.7D-01, 6.5D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.530732 1 C py 237 -8.815706 10 C s
101 7.917150 4 C s 160 -7.493819 6 C px
266 -6.115035 11 N s 15 5.864025 1 C px
238 -5.108699 10 C px 295 4.522899 12 N s
162 -4.344519 6 C pz 74 4.310341 3 C py
Vector 100 Occ=0.000000D+00 E= 1.415776D-01
MO Center= -1.1D+00, -8.9D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.764028 1 C py 44 12.182773 2 C px
295 12.067760 12 N s 208 -11.607908 9 N s
101 10.257168 4 C s 132 7.478854 5 C py
353 7.379748 14 N s 73 -7.121917 3 C px
45 -6.547090 2 C py 74 5.785555 3 C py
Vector 101 Occ=0.000000D+00 E= 1.445585D-01
MO Center= 7.6D-02, -2.3D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.745873 1 C py 208 -8.927006 9 N s
160 -8.481807 6 C px 162 7.567885 6 C pz
237 -7.556799 10 C s 15 7.462846 1 C px
101 7.468686 4 C s 74 6.371220 3 C py
133 -5.603179 5 C pz 17 -5.553595 1 C pz
Vector 102 Occ=0.000000D+00 E= 1.487719D-01
MO Center= -2.7D-01, -1.2D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.657527 1 C px 44 -7.326431 2 C px
160 -6.974670 6 C px 16 -6.144549 1 C py
131 5.253381 5 C px 295 -5.111319 12 N s
237 4.911293 10 C s 132 -4.689750 5 C py
538 4.564763 23 O s 73 4.444118 3 C px
Vector 103 Occ=0.000000D+00 E= 1.517146D-01
MO Center= -2.4D-01, 8.7D-02, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.074998 2 C pz 17 -5.932789 1 C pz
188 3.996092 8 H s 412 3.848445 18 O s
75 -3.684187 3 C pz 131 -3.433431 5 C px
353 -3.389168 14 N s 268 -3.271777 11 N py
499 3.245514 21 O s 567 -3.215355 24 O s
Vector 104 Occ=0.000000D+00 E= 1.572953D-01
MO Center= 5.5D-01, 3.0D-02, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.467012 14 N s 266 7.884695 11 N s
160 -7.136852 6 C px 103 6.883619 4 C py
74 -5.080859 3 C py 237 -4.677882 10 C s
470 4.358869 20 O s 499 -3.935328 21 O s
208 -3.890044 9 N s 132 -3.789827 5 C py
Vector 105 Occ=0.000000D+00 E= 1.623446D-01
MO Center= 2.5D-01, 6.8D-01, -8.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.432196 12 N s 44 6.887665 2 C px
16 6.697085 1 C py 392 5.425384 17 H s
266 -5.067674 11 N s 353 -4.720968 14 N s
45 -4.124836 2 C py 567 -3.735598 24 O s
73 -3.604154 3 C px 101 3.515334 4 C s
Vector 106 Occ=0.000000D+00 E= 1.658118D-01
MO Center= -4.8D-01, -3.2D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.202172 12 N s 353 8.561318 14 N s
412 -6.520902 18 O s 237 6.146177 10 C s
567 -5.743124 24 O s 103 5.135257 4 C py
160 -4.638132 6 C px 470 -4.589077 20 O s
355 -4.150731 14 N py 268 -3.797079 11 N py
Vector 107 Occ=0.000000D+00 E= 1.690836D-01
MO Center= -2.5D-01, 2.1D-01, -3.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.650499 9 N s 16 -9.941954 1 C py
237 8.332930 10 C s 353 -8.077660 14 N s
17 -6.980798 1 C pz 441 6.917762 19 O s
160 6.827272 6 C px 46 6.687662 2 C pz
355 -5.076585 14 N py 101 -4.725074 4 C s
Vector 108 Occ=0.000000D+00 E= 1.711047D-01
MO Center= -1.5D-02, 6.6D-01, 7.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.986488 14 N s 266 -8.209527 11 N s
208 8.009646 9 N s 161 -7.138970 6 C py
470 -5.647641 20 O s 16 5.368658 1 C py
45 -5.196673 2 C py 159 -5.155122 6 C s
269 5.141422 11 N pz 132 4.710829 5 C py
Vector 109 Occ=0.000000D+00 E= 1.790477D-01
MO Center= 1.5D-01, -1.5D+00, -9.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.564752 4 C py 74 -10.655511 3 C py
295 -9.310632 12 N s 45 7.915069 2 C py
132 -7.898773 5 C py 16 -6.927948 1 C py
188 -6.524441 8 H s 208 6.492945 9 N s
266 -6.096718 11 N s 44 -5.038052 2 C px
Vector 110 Occ=0.000000D+00 E= 1.852585D-01
MO Center= -3.3D-01, -5.2D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.360686 6 C px 295 14.101572 12 N s
44 13.673493 2 C px 15 -13.143059 1 C px
16 -11.557344 1 C py 208 8.551008 9 N s
101 -6.597350 4 C s 353 -6.266629 14 N s
355 6.037807 14 N py 567 -5.902413 24 O s
Vector 111 Occ=0.000000D+00 E= 1.897693D-01
MO Center= 1.4D-02, 1.6D-02, 4.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.070397 12 N s 44 10.482860 2 C px
46 -9.853948 2 C pz 17 9.127604 1 C pz
353 -8.793257 14 N s 45 -7.796071 2 C py
538 -7.252449 23 O s 162 -7.056324 6 C pz
160 6.356857 6 C px 208 -5.539679 9 N s
Vector 112 Occ=0.000000D+00 E= 1.914394D-01
MO Center= 2.1D-01, -2.3D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.230733 19 O s 355 -8.209790 14 N py
353 -7.695123 14 N s 161 7.501327 6 C py
295 7.465067 12 N s 237 -5.790123 10 C s
567 -5.352216 24 O s 162 -5.220610 6 C pz
208 -4.821995 9 N s 297 -4.332942 12 N py
Vector 113 Occ=0.000000D+00 E= 1.981460D-01
MO Center= 2.3D-01, 7.7D-01, 4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.305442 11 N s 16 -15.217907 1 C py
208 -14.339547 9 N s 237 13.238960 10 C s
101 -8.818952 4 C s 268 -6.660979 11 N py
132 -5.517253 5 C py 295 -5.102734 12 N s
239 -4.975612 10 C py 44 -4.646234 2 C px
Vector 114 Occ=0.000000D+00 E= 2.057634D-01
MO Center= -1.0D+00, -2.3D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.228772 6 C px 538 5.558530 23 O s
15 -5.333060 1 C px 353 -5.107454 14 N s
567 -4.992622 24 O s 297 -4.814207 12 N py
296 -3.415249 12 N px 266 3.232932 11 N s
17 -2.817735 1 C pz 382 -2.784712 16 H s
Vector 115 Occ=0.000000D+00 E= 2.074637D-01
MO Center= 6.7D-02, -7.3D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.647171 14 N s 160 -11.250040 6 C px
15 5.578487 1 C px 162 5.511693 6 C pz
16 5.374815 1 C py 412 -5.328783 18 O s
103 -5.018822 4 C py 74 4.886701 3 C py
538 -4.564989 23 O s 43 -4.480444 2 C s
Vector 116 Occ=0.000000D+00 E= 2.173239D-01
MO Center= 6.3D-01, -1.8D-01, -8.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.771020 1 C py 353 -15.137858 14 N s
101 10.298908 4 C s 295 -9.685859 12 N s
237 -8.781962 10 C s 208 -8.413669 9 N s
160 7.578439 6 C px 266 -7.085001 11 N s
14 6.446175 1 C s 72 6.392880 3 C s
Vector 117 Occ=0.000000D+00 E= 2.200174D-01
MO Center= 3.1D-01, -6.6D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.794314 10 C s 16 -8.201825 1 C py
17 7.376106 1 C pz 353 6.597383 14 N s
46 -5.564783 2 C pz 101 -5.006615 4 C s
188 -4.807193 8 H s 266 4.817744 11 N s
161 -4.530088 6 C py 131 4.109615 5 C px
Vector 118 Occ=0.000000D+00 E= 2.235416D-01
MO Center= 7.3D-01, -3.2D-02, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.213374 2 C px 295 12.082044 12 N s
16 11.630865 1 C py 266 -10.317814 11 N s
160 9.995438 6 C px 15 -7.209961 1 C px
353 -6.745091 14 N s 101 6.509063 4 C s
412 5.451184 18 O s 72 5.029445 3 C s
Vector 119 Occ=0.000000D+00 E= 2.288311D-01
MO Center= -6.2D-01, -2.0D-01, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.239297 14 N s 161 -7.562110 6 C py
237 6.943660 10 C s 208 6.531626 9 N s
17 -5.775286 1 C pz 46 5.486669 2 C pz
73 -5.130782 3 C px 178 -4.498497 7 H s
45 -3.752419 2 C py 269 3.770267 11 N pz
Vector 120 Occ=0.000000D+00 E= 2.360226D-01
MO Center= -2.8D-01, 3.0D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.341586 1 C py 295 11.368848 12 N s
353 9.552736 14 N s 45 -6.736324 2 C py
160 -6.474511 6 C px 17 -5.832056 1 C pz
43 -5.243651 2 C s 131 5.222089 5 C px
161 -5.164705 6 C py 44 5.039827 2 C px
Vector 121 Occ=0.000000D+00 E= 2.369029D-01
MO Center= -4.6D-02, -3.2D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.177609 1 C px 17 8.328343 1 C pz
44 -7.077600 2 C px 266 6.932275 11 N s
353 -6.300663 14 N s 16 -5.936659 1 C py
162 -5.860250 6 C pz 159 5.511099 6 C s
46 -5.401360 2 C pz 160 -4.305735 6 C px
Vector 122 Occ=0.000000D+00 E= 2.422700D-01
MO Center= -1.1D+00, 2.4D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.117132 1 C px 44 -10.194913 2 C px
16 8.093532 1 C py 160 -7.377252 6 C px
208 -6.576609 9 N s 45 6.443018 2 C py
210 5.758895 9 N py 73 5.696579 3 C px
103 5.720436 4 C py 161 5.592206 6 C py
Vector 123 Occ=0.000000D+00 E= 2.442645D-01
MO Center= -6.2D-01, -1.4D+00, -2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.705704 3 C py 45 -7.593221 2 C py
103 -7.395578 4 C py 131 5.067461 5 C px
297 4.828407 12 N py 237 4.433098 10 C s
188 -4.097640 8 H s 16 -3.185913 1 C py
538 -3.166188 23 O s 132 -2.795412 5 C py
Vector 124 Occ=0.000000D+00 E= 2.533776D-01
MO Center= -2.3D-01, -9.4D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.357295 1 C py 295 10.161554 12 N s
45 -9.465683 2 C py 101 9.011737 4 C s
74 8.666403 3 C py 131 8.470335 5 C px
103 -8.306863 4 C py 44 7.713265 2 C px
160 -7.749641 6 C px 17 -7.101740 1 C pz
Vector 125 Occ=0.000000D+00 E= 2.605891D-01
MO Center= 6.7D-02, 4.0D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.167319 10 C s 353 7.026967 14 N s
266 -4.987307 11 N s 46 -4.690847 2 C pz
17 4.084786 1 C pz 161 -4.104814 6 C py
160 -3.641604 6 C px 412 -3.464471 18 O s
14 -3.431423 1 C s 188 3.425779 8 H s
Vector 126 Occ=0.000000D+00 E= 2.628383D-01
MO Center= -1.9D-01, -1.9D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.841652 10 C s 17 8.327258 1 C pz
103 -7.800015 4 C py 210 -7.652266 9 N py
74 6.231899 3 C py 268 5.839076 11 N py
132 5.774950 5 C py 162 -5.365136 6 C pz
45 -5.101130 2 C py 355 4.188687 14 N py
Vector 127 Occ=0.000000D+00 E= 2.643744D-01
MO Center= -9.8D-02, -3.3D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.156630 1 C py 237 -18.944923 10 C s
101 12.361586 4 C s 132 9.877277 5 C py
266 -9.459214 11 N s 17 8.851898 1 C pz
353 7.575032 14 N s 74 6.633318 3 C py
160 -6.356172 6 C px 161 -6.356064 6 C py
Vector 128 Occ=0.000000D+00 E= 2.699018D-01
MO Center= -2.3D-02, -2.4D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 19.850012 1 C pz 46 -13.422943 2 C pz
162 -12.186415 6 C pz 211 -8.782797 9 N pz
208 -8.660195 9 N s 295 7.810856 12 N s
266 7.691806 11 N s 75 4.599739 3 C pz
297 -4.481555 12 N py 133 4.283408 5 C pz
Vector 129 Occ=0.000000D+00 E= 2.741873D-01
MO Center= -1.4D-01, -1.4D-02, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 14.036654 1 C px 16 10.673141 1 C py
266 -10.006970 11 N s 353 -7.982087 14 N s
101 6.747147 4 C s 160 -6.504469 6 C px
17 6.296307 1 C pz 131 5.924271 5 C px
295 5.405372 12 N s 45 -5.120932 2 C py
Vector 130 Occ=0.000000D+00 E= 2.776856D-01
MO Center= 2.0D-01, -8.2D-01, -3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.342564 9 N s 16 -8.856557 1 C py
132 -7.480282 5 C py 237 -6.034560 10 C s
74 -5.356151 3 C py 161 5.295670 6 C py
297 -5.063784 12 N py 101 -4.357379 4 C s
355 -4.371631 14 N py 46 4.295366 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.832672D-01
MO Center= -8.4D-02, 8.0D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 32.470306 9 N s 16 -21.374025 1 C py
101 -9.483921 4 C s 233 -8.319465 10 C s
103 -5.678328 4 C py 269 5.514724 11 N pz
237 -5.429374 10 C s 297 5.243497 12 N py
72 -4.896109 3 C s 567 4.568000 24 O s
Vector 132 Occ=0.000000D+00 E= 2.855162D-01
MO Center= 8.2D-01, -1.2D+00, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.050163 14 N s 161 -13.239594 6 C py
355 10.945671 14 N py 441 -10.048845 19 O s
132 8.166642 5 C py 16 7.559379 1 C py
15 -6.749830 1 C px 159 -5.895596 6 C s
160 -5.718893 6 C px 354 -5.630214 14 N px
Vector 133 Occ=0.000000D+00 E= 2.914973D-01
MO Center= -6.7D-01, -5.4D-03, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.916285 1 C py 15 14.547323 1 C px
160 -11.358396 6 C px 295 9.450727 12 N s
237 -9.319640 10 C s 101 8.252023 4 C s
208 -8.211832 9 N s 131 7.764786 5 C px
43 -6.974250 2 C s 73 5.016307 3 C px
Vector 134 Occ=0.000000D+00 E= 2.955202D-01
MO Center= 1.8D-01, -1.1D+00, 6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.630569 11 N s 208 -14.008775 9 N s
188 -7.604741 8 H s 132 -7.400282 5 C py
131 7.170497 5 C px 16 -6.201753 1 C py
211 -6.174425 9 N pz 43 5.363626 2 C s
295 -4.816880 12 N s 159 4.559776 6 C s
Vector 135 Occ=0.000000D+00 E= 2.972296D-01
MO Center= -5.3D-01, -1.3D+00, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 14.708800 3 C px 16 -12.664822 1 C py
131 8.793683 5 C px 132 -8.579737 5 C py
208 8.367186 9 N s 178 7.584378 7 H s
161 7.538167 6 C py 44 -7.081544 2 C px
102 -7.091969 4 C px 353 -6.724638 14 N s
Vector 136 Occ=0.000000D+00 E= 3.022044D-01
MO Center= -1.6D-02, -1.2D+00, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 13.198450 1 C px 324 -8.729675 13 O s
266 -8.323025 11 N s 160 -6.626157 6 C px
297 6.531463 12 N py 44 -5.994150 2 C px
296 5.805352 12 N px 45 -5.551603 2 C py
295 5.478899 12 N s 74 5.449119 3 C py
Vector 137 Occ=0.000000D+00 E= 3.055679D-01
MO Center= -2.7D-01, -1.4D-01, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.142339 1 C py 208 -16.342043 9 N s
44 11.090972 2 C px 295 9.368804 12 N s
101 8.613035 4 C s 132 8.171110 5 C py
74 7.076521 3 C py 43 -6.677942 2 C s
159 -6.467778 6 C s 161 -5.816057 6 C py
Vector 138 Occ=0.000000D+00 E= 3.138216D-01
MO Center= 2.9D-01, 7.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.934138 9 N s 16 -11.912354 1 C py
269 8.395905 11 N pz 355 7.854606 14 N py
160 7.473152 6 C px 161 -6.849917 6 C py
101 -6.417111 4 C s 237 6.197278 10 C s
266 -5.967465 11 N s 14 -5.739841 1 C s
Vector 139 Occ=0.000000D+00 E= 3.203802D-01
MO Center= -4.5D-01, -1.4D-01, -8.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.254387 11 N s 208 -9.864949 9 N s
15 9.539345 1 C px 74 8.828759 3 C py
296 8.465543 12 N px 295 8.225470 12 N s
353 7.998359 14 N s 355 -7.974781 14 N py
160 -7.883533 6 C px 297 7.672672 12 N py
Vector 140 Occ=0.000000D+00 E= 3.270871D-01
MO Center= -1.0D+00, 5.2D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.223237 11 N s 15 -11.329658 1 C px
16 -10.626605 1 C py 160 9.607889 6 C px
353 7.664506 14 N s 210 -7.585352 9 N py
101 -7.302133 4 C s 237 6.580442 10 C s
131 -6.313862 5 C px 14 -6.228837 1 C s
Vector 141 Occ=0.000000D+00 E= 3.303028D-01
MO Center= 7.1D-01, 2.3D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.756917 11 N s 16 -10.962649 1 C py
211 -7.748176 9 N pz 162 -7.695560 6 C pz
101 -7.618476 4 C s 237 7.069045 10 C s
160 6.770935 6 C px 15 -6.020284 1 C px
268 -5.766567 11 N py 131 -5.218126 5 C px
Vector 142 Occ=0.000000D+00 E= 3.334233D-01
MO Center= 2.0D-01, 7.7D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.175446 11 N s 16 -18.509203 1 C py
210 -14.212228 9 N py 44 -13.655396 2 C px
101 -11.500357 4 C s 295 -9.437783 12 N s
237 8.578358 10 C s 269 -7.229573 11 N pz
353 -7.181789 14 N s 14 -5.415574 1 C s
Vector 143 Occ=0.000000D+00 E= 3.350955D-01
MO Center= 4.9D-01, 1.0D+00, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 37.850656 11 N s 16 -24.368655 1 C py
101 -13.690416 4 C s 211 -11.605667 9 N pz
208 -10.548815 9 N s 268 -7.817710 11 N py
237 -7.146868 10 C s 295 6.794250 12 N s
14 -5.876123 1 C s 159 5.792870 6 C s
Vector 144 Occ=0.000000D+00 E= 3.361338D-01
MO Center= -7.8D-02, 5.0D-01, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.026830 11 N s 16 -33.595723 1 C py
101 -19.751172 4 C s 14 -12.144068 1 C s
211 -12.026147 9 N pz 160 11.152797 6 C px
237 10.084890 10 C s 72 -7.735645 3 C s
297 7.662098 12 N py 296 6.388941 12 N px
Vector 145 Occ=0.000000D+00 E= 3.440176D-01
MO Center= -3.9D-01, -3.8D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.431517 1 C py 266 -10.917396 11 N s
160 9.772711 6 C px 17 7.545361 1 C pz
101 7.098006 4 C s 103 6.393944 4 C py
237 -6.228563 10 C s 297 -6.244957 12 N py
46 -6.142619 2 C pz 15 -5.261308 1 C px
Vector 146 Occ=0.000000D+00 E= 3.468694D-01
MO Center= -3.6D-01, -5.1D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.524632 11 N s 16 -20.834466 1 C py
101 -11.571170 4 C s 14 -7.885304 1 C s
131 -7.424337 5 C px 324 -7.054046 13 O s
44 -6.998381 2 C px 72 -6.255372 3 C s
160 6.017852 6 C px 211 -5.936552 9 N pz
Vector 147 Occ=0.000000D+00 E= 3.545230D-01
MO Center= -1.8D-01, 4.6D-01, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.767045 11 N s 210 -9.669516 9 N py
16 -7.854872 1 C py 14 -7.567831 1 C s
101 -7.225901 4 C s 353 7.234092 14 N s
499 -5.577003 21 O s 161 -5.178090 6 C py
103 4.827178 4 C py 268 4.778795 11 N py
Vector 148 Occ=0.000000D+00 E= 3.577067D-01
MO Center= 3.9D-01, 1.8D-01, 8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.030986 9 N s 266 -16.946407 11 N s
210 10.435098 9 N py 16 -8.780009 1 C py
295 -8.052461 12 N s 269 6.997360 11 N pz
237 6.906859 10 C s 268 -6.343480 11 N py
160 6.147250 6 C px 354 -5.703386 14 N px
Vector 149 Occ=0.000000D+00 E= 3.615685D-01
MO Center= -8.6D-01, -1.6D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.143254 1 C py 237 -15.943308 10 C s
266 -15.670480 11 N s 45 12.767603 2 C py
101 11.050262 4 C s 103 9.489767 4 C py
14 7.734617 1 C s 74 -7.312024 3 C py
268 6.600944 11 N py 72 6.144869 3 C s
Vector 150 Occ=0.000000D+00 E= 3.710499D-01
MO Center= 6.1D-02, -1.5D-02, 2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.744424 11 N s 208 -20.275012 9 N s
16 15.241632 1 C py 353 12.156933 14 N s
237 -10.036230 10 C s 412 -7.897979 18 O s
210 -6.220595 9 N py 209 -5.604045 9 N px
269 -5.228385 11 N pz 355 -4.629702 14 N py
Vector 151 Occ=0.000000D+00 E= 3.758849D-01
MO Center= -2.1D-02, 3.1D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.760401 11 N s 208 -13.976480 9 N s
16 -11.157296 1 C py 211 -10.145516 9 N pz
160 -9.757447 6 C px 237 9.780947 10 C s
101 -7.524874 4 C s 209 -6.935281 9 N px
44 -6.803084 2 C px 103 -6.605507 4 C py
Vector 152 Occ=0.000000D+00 E= 3.798492D-01
MO Center= -1.5D-01, 3.0D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 10.787375 4 C py 74 -8.497116 3 C py
17 -6.848560 1 C pz 132 -6.648069 5 C py
499 6.515049 21 O s 44 -6.425304 2 C px
161 6.263149 6 C py 268 -6.211235 11 N py
208 -5.810067 9 N s 45 5.631742 2 C py
Vector 153 Occ=0.000000D+00 E= 3.833136D-01
MO Center= -2.7D-01, 2.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.289265 4 C py 74 -12.082235 3 C py
45 8.201854 2 C py 132 -7.721659 5 C py
237 7.729264 10 C s 209 -7.517584 9 N px
160 7.193072 6 C px 16 -7.148914 1 C py
269 -5.995029 11 N pz 353 -5.915765 14 N s
Vector 154 Occ=0.000000D+00 E= 3.869727D-01
MO Center= 4.6D-01, 1.2D+00, 6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.978570 11 N s 208 -29.650152 9 N s
211 -14.780663 9 N pz 268 -14.596923 11 N py
295 10.150962 12 N s 470 -9.287531 20 O s
237 8.671358 10 C s 412 -8.700819 18 O s
353 8.300440 14 N s 160 -7.677790 6 C px
Vector 155 Occ=0.000000D+00 E= 3.908018D-01
MO Center= 7.7D-01, 6.7D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 34.601011 1 C py 208 -32.914730 9 N s
101 15.885490 4 C s 237 -11.949785 10 C s
353 -11.531111 14 N s 72 8.700805 3 C s
74 7.008703 3 C py 295 6.980547 12 N s
14 6.912673 1 C s 44 6.763114 2 C px
Vector 156 Occ=0.000000D+00 E= 4.034161D-01
MO Center= -3.5D-01, -1.3D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 25.937161 12 N s 16 13.945040 1 C py
103 -13.851387 4 C py 45 -13.187937 2 C py
74 13.174167 3 C py 353 12.647477 14 N s
538 -12.012274 23 O s 132 11.686679 5 C py
208 -11.270373 9 N s 355 10.198775 14 N py
Vector 157 Occ=0.000000D+00 E= 4.054541D-01
MO Center= 6.6D-01, 1.1D+00, 5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 19.009255 14 N s 266 -17.691532 11 N s
295 -11.962762 12 N s 16 10.518694 1 C py
441 -10.359590 19 O s 470 9.103072 20 O s
355 8.747736 14 N py 208 -8.376810 9 N s
15 -7.863792 1 C px 499 7.886283 21 O s
Vector 158 Occ=0.000000D+00 E= 4.069521D-01
MO Center= -6.5D-01, 4.1D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 33.849702 11 N s 295 -20.534034 12 N s
44 -16.194919 2 C px 470 -14.028972 20 O s
16 -13.543376 1 C py 208 -10.442436 9 N s
101 -10.309449 4 C s 567 10.350899 24 O s
15 9.177664 1 C px 296 9.004985 12 N px
Vector 159 Occ=0.000000D+00 E= 4.117333D-01
MO Center= 4.7D-01, -1.6D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 19.448135 6 C px 353 -16.027301 14 N s
266 15.919578 11 N s 15 -15.826065 1 C px
44 15.709530 2 C px 17 11.827877 1 C pz
354 -10.785408 14 N px 237 10.630432 10 C s
296 -10.526579 12 N px 162 -10.212769 6 C pz
Vector 160 Occ=0.000000D+00 E= 4.274828D-01
MO Center= 4.5D-01, 1.7D-02, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.777278 1 C py 208 -27.329935 9 N s
101 16.640415 4 C s 353 -16.687811 14 N s
237 -16.397123 10 C s 17 12.508330 1 C pz
269 -12.244741 11 N pz 161 11.397190 6 C py
14 11.169386 1 C s 72 9.545051 3 C s
Vector 161 Occ=0.000000D+00 E= 4.340163D-01
MO Center= 8.6D-01, 9.7D-04, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 34.472018 1 C py 266 -25.873376 11 N s
353 19.920292 14 N s 101 18.071443 4 C s
412 -11.564935 18 O s 441 -8.794406 19 O s
470 8.474114 20 O s 132 7.722617 5 C py
268 7.408571 11 N py 74 6.785620 3 C py
Vector 162 Occ=0.000000D+00 E= 4.418886D-01
MO Center= -6.3D-01, -2.4D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 11.110213 24 O s 295 -9.791571 12 N s
353 -9.675077 14 N s 16 -9.623441 1 C py
160 9.468756 6 C px 210 -9.306262 9 N py
297 9.133704 12 N py 268 8.377062 11 N py
412 8.239848 18 O s 470 7.822548 20 O s
Vector 163 Occ=0.000000D+00 E= 4.509046D-01
MO Center= 5.0D-02, 3.6D-01, -9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.768315 12 N s 45 -12.526036 2 C py
44 11.921092 2 C px 470 -11.251436 20 O s
268 -10.645856 11 N py 237 9.296563 10 C s
499 8.480865 21 O s 10 7.411104 1 C s
412 -7.193971 18 O s 159 -6.913575 6 C s
Vector 164 Occ=0.000000D+00 E= 4.607663D-01
MO Center= -6.1D-01, 3.6D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.617998 1 C py 295 13.038599 12 N s
210 -9.379400 9 N py 538 -8.128686 23 O s
101 7.873988 4 C s 268 7.834009 11 N py
211 7.226713 9 N pz 266 -7.019622 11 N s
10 -6.206651 1 C s 567 -5.755787 24 O s
Vector 165 Occ=0.000000D+00 E= 4.628357D-01
MO Center= -4.2D-01, -5.7D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 18.821331 12 N s 266 17.959194 11 N s
45 -8.185086 2 C py 353 8.020230 14 N s
44 7.301496 2 C px 16 -7.259872 1 C py
567 -6.299973 24 O s 17 5.453272 1 C pz
211 -5.391301 9 N pz 441 -5.387763 19 O s
Vector 166 Occ=0.000000D+00 E= 4.674634D-01
MO Center= -3.4D-01, -6.0D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.855386 12 N s 538 -12.310456 23 O s
45 -10.923173 2 C py 44 10.317504 2 C px
266 9.859518 11 N s 297 7.335683 12 N py
441 7.287476 19 O s 103 -6.925978 4 C py
74 6.631846 3 C py 10 -6.417448 1 C s
Vector 167 Occ=0.000000D+00 E= 4.759549D-01
MO Center= 3.1D-01, -4.7D-02, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 20.450840 14 N s 441 -15.735209 19 O s
266 15.186223 11 N s 470 -8.604667 20 O s
355 8.484102 14 N py 161 -8.199385 6 C py
15 -7.350999 1 C px 44 5.670521 2 C px
296 -4.807925 12 N px 131 4.768730 5 C px
Vector 168 Occ=0.000000D+00 E= 4.809785D-01
MO Center= 2.9D-01, -2.9D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.432981 11 N s 353 -11.243878 14 N s
499 -9.709306 21 O s 16 -9.273222 1 C py
160 8.985216 6 C px 441 8.585214 19 O s
269 -7.029441 11 N pz 101 -5.464669 4 C s
73 5.120864 3 C px 268 5.101803 11 N py
Vector 169 Occ=0.000000D+00 E= 4.878680D-01
MO Center= -4.5D-01, -5.3D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.569437 11 N s 353 14.768416 14 N s
470 -9.336409 20 O s 567 -9.304676 24 O s
160 -7.722844 6 C px 538 7.420919 23 O s
126 -6.809382 5 C s 441 -6.612272 19 O s
297 -5.890779 12 N py 412 -5.461236 18 O s
Vector 170 Occ=0.000000D+00 E= 4.926312D-01
MO Center= 6.0D-02, -8.8D-02, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.630912 1 C py 412 -13.611150 18 O s
101 12.823302 4 C s 160 -12.588153 6 C px
210 11.880590 9 N py 266 -11.792430 11 N s
355 -9.890168 14 N py 295 9.547211 12 N s
268 -9.462134 11 N py 353 8.998769 14 N s
Vector 171 Occ=0.000000D+00 E= 4.945705D-01
MO Center= -3.7D-01, -3.6D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 19.724751 23 O s 297 -14.614585 12 N py
295 -12.866135 12 N s 441 12.151811 19 O s
412 -10.952080 18 O s 355 -10.738992 14 N py
567 -9.410676 24 O s 45 7.846031 2 C py
44 -7.015398 2 C px 155 -6.463985 6 C s
Vector 172 Occ=0.000000D+00 E= 5.032048D-01
MO Center= -1.1D+00, 2.3D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 18.337022 24 O s 538 -17.001095 23 O s
297 15.913246 12 N py 296 11.942498 12 N px
499 -9.981176 21 O s 353 8.273256 14 N s
15 8.021950 1 C px 44 -7.911872 2 C px
237 6.921435 10 C s 160 -6.850790 6 C px
center of mass
--------------
x = -0.04826498 y = -0.03637271 z = 0.02711636
moments of inertia (a.u.)
------------------
3977.609379618047 -250.963298914818 515.440317728978
-250.963298914818 3695.225658123223 -504.469528567416
515.440317728978 -504.469528567416 6388.241898093655
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.331045 3.858239 3.858239 -8.047522
1 0 1 0 -2.158354 2.115619 2.115619 -6.389593
1 0 0 1 -1.580028 -0.090103 -0.090103 -1.399822
2 2 0 0 -90.044041 -818.707308 -818.707308 1547.370575
2 1 1 0 -6.363728 -61.896385 -61.896385 117.429042
2 1 0 1 1.687247 129.811425 129.811425 -257.935602
2 0 2 0 -69.383545 -917.771727 -917.771727 1766.159909
2 0 1 1 -3.983901 -122.779304 -122.779304 241.574708
2 0 0 2 -77.711783 -205.919743 -205.919743 334.127702
Line search:
step= 1.00 grad=-2.8D-04 hess= 4.7D-05 energy= -1015.929405 mode=downhill
new step= 2.94 predicted energy= -1015.929581
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.12159539 0.07297255 -0.16023423
2 C 6.0000 -1.32250480 -0.61121258 0.08823201
3 C 6.0000 -1.43577701 -1.98563902 0.00224865
4 C 6.0000 -0.31399913 -2.74678086 -0.29390940
5 C 6.0000 0.89901147 -2.11639470 -0.54436718
6 C 6.0000 0.96969484 -0.73523596 -0.50527841
7 H 1.0000 -2.38612057 -2.45922660 0.18772330
8 H 1.0000 1.79274248 -2.67199328 -0.78361704
9 N 7.0000 -0.02296483 1.47843125 -0.06207173
10 C 6.0000 -0.41048434 2.40361725 -1.11290073
11 N 7.0000 0.56338340 1.99021750 1.06278610
12 N 7.0000 -2.57489872 0.10396033 0.50048717
13 O 8.0000 -0.47513866 -4.08390027 -0.32681340
14 N 7.0000 2.29746168 -0.15848130 -0.88004256
15 H 1.0000 -1.15336481 3.10517907 -0.74235413
16 H 1.0000 -0.84566394 1.81851993 -1.91775082
17 H 1.0000 0.45978442 2.93737454 -1.48707386
18 O 8.0000 3.23900795 -0.93753426 -0.89938277
19 O 8.0000 2.35536565 1.02274216 -1.16883921
20 O 8.0000 0.92559745 1.18193014 1.91735980
21 O 8.0000 0.67222869 3.20600526 1.11791281
22 H 1.0000 0.35085722 -4.53573124 -0.52147083
23 O 8.0000 -2.50233548 1.27950328 0.80765405
24 O 8.0000 -3.59838758 -0.56352684 0.50163877
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.8570408704
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.2500938310 -6.3821096074 -0.9022418589
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.44824E-07
Largest S eigenvalue : 4.91957E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.45D-07 3.69D-07 4.75D-07 1.69D-06 3.41D-06 4.92D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 3396.9
Time prior to 1st pass: 3397.0
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9206609884 -2.44D+03 1.28D-03 6.08D-02 3422.1
d= 0,ls=0.0,diis 2 -1015.9294277217 -8.77D-03 1.18D-04 9.05D-04 3443.7
d= 0,ls=0.0,diis 3 -1015.9294396014 -1.19D-05 7.44D-05 1.42D-03 3465.3
d= 0,ls=0.0,diis 4 -1015.9295390493 -9.94D-05 3.00D-05 4.92D-04 3487.0
d= 0,ls=0.0,diis 5 -1015.9295819777 -4.29D-05 1.12D-05 5.89D-05 3508.6
d= 0,ls=0.0,diis 6 -1015.9295875085 -5.53D-06 4.67D-06 7.30D-06 3530.1
d= 0,ls=0.0,diis 7 -1015.9295881460 -6.37D-07 2.17D-06 1.71D-06 3551.8
Total DFT energy = -1015.929588146003
One electron energy = -4217.978567570216
Coulomb energy = 1905.073508181090
Exchange-Corr. energy = -127.881569627239
Nuclear repulsion energy = 1424.857040870362
Numeric. integr. density = 131.999986430054
Total iterative time = 154.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023461D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565247 10 C s 225 0.452869 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274861D+00
MO Center= 2.4D+00, -2.6D-02, -9.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.385244 14 N s 433 0.266110 19 O s
404 0.259468 18 O s 349 0.160399 14 N s
437 0.158197 19 O s 408 0.150414 18 O s
Vector 20 Occ=2.000000D+00 E=-1.273406D+00
MO Center= -2.7D+00, 2.4D-01, 5.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.386903 12 N s 530 0.266649 23 O s
559 0.260628 24 O s 291 0.159000 12 N s
534 0.158490 23 O s 563 0.150620 24 O s
Vector 21 Occ=2.000000D+00 E=-1.259089D+00
MO Center= 6.2D-01, 2.0D+00, 1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401936 11 N s 491 0.249621 21 O s
462 0.236334 20 O s 262 0.152965 11 N s
Vector 22 Occ=2.000000D+00 E=-1.131724D+00
MO Center= -3.2D-01, -3.9D+00, -3.5D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504406 13 O s 320 0.350989 13 O s
312 -0.171385 13 O s
Vector 23 Occ=2.000000D+00 E=-1.102459D+00
MO Center= 2.5D+00, -4.2D-02, -9.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.353187 18 O s 433 -0.348392 19 O s
408 0.258776 18 O s 437 -0.259950 19 O s
347 -0.192190 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100870D+00
MO Center= -2.8D+00, 2.4D-01, 5.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353032 24 O s 530 -0.348434 23 O s
534 -0.262974 23 O s 563 0.258437 24 O s
289 -0.181311 12 N py
Vector 25 Occ=2.000000D+00 E=-1.075316D+00
MO Center= 7.0D-01, 2.1D+00, 1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350975 21 O s 462 -0.346390 20 O s
466 -0.257403 20 O s 495 0.255126 21 O s
260 0.203183 11 N py
Vector 26 Occ=2.000000D+00 E=-1.017053D+00
MO Center= 8.7D-02, 1.3D+00, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400782 9 N s 204 0.248787 9 N s
6 0.172190 1 C s 208 -0.164832 9 N s
462 -0.155573 20 O s
Vector 27 Occ=2.000000D+00 E=-9.409982D-01
MO Center= -1.4D-01, -8.5D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.217421 6 C s 35 0.214289 2 C s
122 0.184554 5 C s 64 0.182170 3 C s
Vector 28 Occ=2.000000D+00 E=-8.731731D-01
MO Center= -1.6D-01, -7.8D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.261230 2 C s 151 -0.260914 6 C s
64 0.167898 3 C s 122 -0.161811 5 C s
353 0.156207 14 N s 295 -0.150149 12 N s
Vector 29 Occ=2.000000D+00 E=-8.337505D-01
MO Center= -2.3D-01, -1.3D+00, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.277785 4 C s 6 -0.188551 1 C s
64 0.171274 3 C s 122 0.168377 5 C s
Vector 30 Occ=2.000000D+00 E=-7.751904D-01
MO Center= -4.4D-02, 1.5D+00, -1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.276225 10 C s 258 -0.203141 11 N s
203 -0.167355 9 N pz 208 0.167954 9 N s
Vector 31 Occ=2.000000D+00 E=-7.690007D-01
MO Center= -2.3D-01, 5.2D-01, -3.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.246743 10 C s 6 -0.228165 1 C s
10 -0.160056 1 C s
Vector 32 Occ=2.000000D+00 E=-7.539791D-01
MO Center= 2.1D-03, -1.5D+00, -3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.282134 5 C s 64 -0.251972 3 C s
345 -0.162406 14 N s
Vector 33 Occ=2.000000D+00 E=-6.992190D-01
MO Center= -4.6D-01, -1.1D+00, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.213469 4 C s 318 0.158848 13 O py
Vector 34 Occ=2.000000D+00 E=-6.504821D-01
MO Center= -2.4D-01, -6.3D-01, -1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.163331 12 N s 151 0.152601 6 C s
Vector 35 Occ=2.000000D+00 E=-6.380638D-01
MO Center= 4.6D-01, -3.1D-01, -3.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.220765 14 N s 437 -0.181797 19 O s
408 -0.175638 18 O s 433 -0.169551 19 O s
404 -0.165519 18 O s
Vector 36 Occ=2.000000D+00 E=-6.172001D-01
MO Center= -6.0D-01, -9.3D-01, -1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.240340 1 C py 563 0.184551 24 O s
287 -0.170450 12 N s 559 0.164644 24 O s
208 -0.161553 9 N s 534 0.158829 23 O s
Vector 37 Occ=2.000000D+00 E=-5.914226D-01
MO Center= 2.5D-01, -4.0D-01, -2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.209760 9 N s 266 -0.158573 11 N s
348 -0.156456 14 N pz
Vector 38 Occ=2.000000D+00 E=-5.855933D-01
MO Center= 6.0D-01, 1.2D+00, 8.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.309743 9 N s 466 -0.241510 20 O s
258 0.221464 11 N s 462 -0.221745 20 O s
495 -0.213226 21 O s 266 -0.208425 11 N s
491 -0.191165 21 O s 262 0.156369 11 N s
Vector 39 Occ=2.000000D+00 E=-5.779481D-01
MO Center= 2.1D-01, 1.4D-01, 3.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.137088 9 N s 346 0.132718 14 N px
353 0.133069 14 N s 466 -0.130311 20 O s
Vector 40 Occ=2.000000D+00 E=-5.757146D-01
MO Center= -2.0D+00, 7.8D-02, 3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.303173 12 N pz 286 0.199432 12 N pz
294 0.186257 12 N pz 562 0.161250 24 O pz
Vector 41 Occ=2.000000D+00 E=-5.722494D-01
MO Center= 1.7D+00, -1.0D-01, -5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.252541 14 N pz 266 0.183570 11 N s
344 0.165818 14 N pz 352 0.157893 14 N pz
Vector 42 Occ=2.000000D+00 E=-5.647799D-01
MO Center= 8.9D-01, 9.6D-01, 4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.236166 11 N px 255 0.155754 11 N px
408 -0.155529 18 O s 16 -0.150163 1 C py
Vector 43 Occ=2.000000D+00 E=-5.588213D-01
MO Center= -1.8D+00, -9.2D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237774 24 O s 559 0.200459 24 O s
288 0.184086 12 N px 560 -0.152353 24 O px
Vector 44 Occ=2.000000D+00 E=-5.540687D-01
MO Center= -8.5D-02, 1.7D+00, -1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.184129 21 O s 491 0.153674 21 O s
Vector 45 Occ=2.000000D+00 E=-5.503594D-01
MO Center= 8.1D-01, 6.7D-02, -4.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.217390 19 O s 347 -0.194992 14 N py
435 0.172273 19 O py 433 0.168360 19 O s
408 -0.159118 18 O s
Vector 46 Occ=2.000000D+00 E=-5.334596D-01
MO Center= 1.3D-02, -2.4D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
534 0.133747 23 O s 259 0.127453 11 N px
15 0.123066 1 C px 44 -0.122526 2 C px
266 0.122197 11 N s
Vector 47 Occ=2.000000D+00 E=-5.137397D-01
MO Center= -7.5D-02, 5.8D-01, 6.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.183672 20 O s 495 -0.177343 21 O s
260 0.158358 11 N py 493 -0.151549 21 O py
Vector 48 Occ=2.000000D+00 E=-4.855984D-01
MO Center= -4.8D-01, -5.0D-01, -2.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.146346 3 C py 202 -0.134328 9 N py
37 -0.133209 2 C py
Vector 49 Occ=2.000000D+00 E=-4.806501D-01
MO Center= -3.2D-01, -2.3D+00, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.230837 13 O pz 16 -0.215405 1 C py
323 0.200200 13 O pz 96 0.197000 4 C pz
266 0.160722 11 N s 315 0.157188 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.685046D-01
MO Center= -3.3D-02, -1.0D+00, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.135487 10 C px 317 -0.133929 13 O px
65 0.131852 3 C px 186 0.124565 8 H s
Vector 51 Occ=2.000000D+00 E=-4.561766D-01
MO Center= -2.7D-01, 1.1D+00, -6.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.209777 10 C px 370 -0.152175 15 H s
Vector 52 Occ=2.000000D+00 E=-4.431837D-01
MO Center= -4.0D-01, 1.8D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.222920 16 H s 231 -0.221200 10 C py
266 -0.189784 11 N s 227 -0.158257 10 C py
379 0.152491 16 H s
Vector 53 Occ=2.000000D+00 E=-4.346287D-01
MO Center= -4.1D-01, -3.1D+00, -3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.254761 13 O px 320 -0.218033 13 O s
321 0.201657 13 O px 98 -0.179820 4 C px
313 0.178578 13 O px 94 -0.168857 4 C px
Vector 54 Occ=2.000000D+00 E=-4.128697D-01
MO Center= -2.4D-01, -1.2D+00, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.231999 11 N s 319 -0.224626 13 O pz
323 -0.200042 13 O pz 16 -0.189174 1 C py
9 0.167649 1 C pz 154 0.155793 6 C pz
315 -0.153345 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.589328D-01
MO Center= 1.7D-01, -1.0D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.189692 18 O px 409 0.167160 18 O px
434 0.156059 19 O px 155 0.154172 6 C s
Vector 56 Occ=2.000000D+00 E=-3.568207D-01
MO Center= 1.8D+00, 1.9D-01, -7.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.286596 19 O pz 440 0.262668 19 O pz
407 -0.251726 18 O pz 266 0.250202 11 N s
411 -0.227836 18 O pz 353 0.202228 14 N s
432 0.197333 19 O pz 403 -0.172788 18 O pz
Vector 57 Occ=2.000000D+00 E=-3.544647D-01
MO Center= -2.1D+00, 2.9D-01, 4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.277456 23 O pz 562 -0.273648 24 O pz
537 0.251976 23 O pz 566 -0.248544 24 O pz
16 0.221597 1 C py 529 0.190531 23 O pz
558 -0.188025 24 O pz 266 -0.170419 11 N s
Vector 58 Occ=2.000000D+00 E=-3.533887D-01
MO Center= -2.1D-01, 5.1D-01, -1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.196496 23 O px 535 0.186508 23 O px
434 0.177176 19 O px 160 -0.165794 6 C px
438 0.164163 19 O px 266 0.160561 11 N s
Vector 59 Occ=2.000000D+00 E=-3.455282D-01
MO Center= 4.5D-01, 3.1D-01, 4.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.190224 19 O px 438 0.182635 19 O px
353 0.153693 14 N s
Vector 60 Occ=2.000000D+00 E=-3.409894D-01
MO Center= 6.1D-01, 1.6D+00, 8.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.379827 9 N s 16 -0.261329 1 C py
494 0.227913 21 O pz 498 0.207708 21 O pz
465 0.169443 20 O pz 204 0.165656 9 N s
101 -0.160646 4 C s 490 0.159932 21 O pz
Vector 61 Occ=2.000000D+00 E=-3.361241D-01
MO Center= -9.0D-01, -1.5D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.250735 24 O py 565 0.227264 24 O py
406 -0.180065 18 O py 557 0.175087 24 O py
531 0.167286 23 O px 410 -0.164086 18 O py
16 0.162043 1 C py 535 0.158169 23 O px
Vector 62 Occ=2.000000D+00 E=-3.316661D-01
MO Center= 1.9D-02, -3.5D-01, -7.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.151409 2 C pz
Vector 63 Occ=2.000000D+00 E=-3.243135D-01
MO Center= 7.3D-01, 1.8D+00, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
492 0.271263 21 O px 463 -0.266935 20 O px
496 0.245477 21 O px 467 -0.244004 20 O px
488 0.186609 21 O px 459 -0.183894 20 O px
Vector 64 Occ=2.000000D+00 E=-3.159441D-01
MO Center= 3.5D-01, 4.2D-01, 7.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.218188 20 O py 468 0.194294 20 O py
494 -0.189570 21 O pz 10 0.177047 1 C s
498 -0.177435 21 O pz 266 -0.173637 11 N s
460 0.153196 20 O py
Vector 65 Occ=2.000000D+00 E=-2.947986D-01
MO Center= 1.1D-01, 7.5D-01, 3.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.201503 9 N px 205 0.190932 9 N px
494 0.186120 21 O pz 498 0.176653 21 O pz
Vector 66 Occ=2.000000D+00 E=-2.863583D-01
MO Center= 2.9D-03, 4.2D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.235445 9 N px 205 0.236269 9 N px
197 0.158503 9 N px
Vector 67 Occ=0.000000D+00 E=-1.367699D-01
MO Center= 5.9D-02, -6.8D-01, -2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.212130 14 N pz 71 0.209116 3 C pz
129 -0.206349 5 C pz 348 0.184645 14 N pz
294 -0.178031 12 N pz 133 -0.171765 5 C pz
67 0.169584 3 C pz 440 -0.169314 19 O pz
162 0.165243 6 C pz 125 -0.164130 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.291960D-01
MO Center= -3.6D-01, -2.3D-02, -1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.245212 1 C pz 266 -0.244448 11 N s
294 -0.233912 12 N pz 16 0.219957 1 C py
352 -0.210970 14 N pz 290 -0.205114 12 N pz
348 -0.184888 14 N pz 566 0.185414 24 O pz
9 0.182226 1 C pz 537 0.177543 23 O pz
Vector 69 Occ=0.000000D+00 E=-6.378614D-02
MO Center= 4.4D-01, 1.3D+00, 8.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.419660 14 N s 16 -0.396991 1 C py
263 0.365340 11 N px 259 0.313264 11 N px
17 0.294924 1 C pz 101 -0.261745 4 C s
266 0.247253 11 N s 496 -0.226949 21 O px
467 -0.218484 20 O px 255 0.210047 11 N px
Vector 70 Occ=0.000000D+00 E=-5.461354D-02
MO Center= 1.5D-02, -5.8D-01, -1.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.618090 11 N s 100 -0.360180 4 C pz
17 -0.279824 1 C pz 104 -0.259130 4 C pz
96 -0.244128 4 C pz 237 -0.237801 10 C s
13 -0.226798 1 C pz 133 0.214115 5 C pz
208 -0.214180 9 N s 499 -0.201410 21 O s
Vector 71 Occ=0.000000D+00 E=-4.387373D-02
MO Center= -2.5D-01, -7.4D-01, -2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.500929 6 C pz 133 -0.435010 5 C pz
46 -0.361484 2 C pz 42 -0.306720 2 C pz
158 0.301054 6 C pz 75 0.273975 3 C pz
294 0.248112 12 N pz 129 -0.246723 5 C pz
352 -0.226686 14 N pz 71 0.221203 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.009267D-02
MO Center= 9.2D-01, -4.5D+00, -7.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.217737 8 H s 518 1.078439 22 H s
131 -0.803899 5 C px 517 0.645138 22 H s
160 0.563116 6 C px 103 0.506140 4 C py
295 -0.490913 12 N s 178 0.471114 7 H s
97 -0.444187 4 C s 130 -0.406292 5 C s
Vector 73 Occ=0.000000D+00 E=-1.458047D-02
MO Center= -9.9D-01, 3.1D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.002958 10 C s 382 -2.332958 16 H s
353 1.378323 14 N s 178 -1.223254 7 H s
233 1.064911 10 C s 73 -0.948009 3 C px
74 -0.924263 3 C py 208 -0.880761 9 N s
44 0.830016 2 C px 266 -0.735452 11 N s
Vector 74 Occ=0.000000D+00 E= 3.529807D-03
MO Center= 2.7D-01, -1.2D+00, -9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.086592 8 H s 178 -2.733221 7 H s
73 -2.601503 3 C px 237 -2.453765 10 C s
131 -2.422803 5 C px 16 -2.082368 1 C py
15 -1.339866 1 C px 74 -1.333086 3 C py
208 1.335588 9 N s 44 1.290422 2 C px
Vector 75 Occ=0.000000D+00 E= 6.450418D-03
MO Center= -2.2D+00, -1.6D+00, 1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.903222 7 H s 73 2.784074 3 C px
44 -1.478320 2 C px 15 1.444198 1 C px
131 1.410404 5 C px 353 1.415168 14 N s
72 -1.367378 3 C s 160 -1.303619 6 C px
74 1.037455 3 C py 188 -0.941740 8 H s
Vector 76 Occ=0.000000D+00 E= 1.199990D-02
MO Center= 5.4D-01, -3.5D-01, -1.3D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.398581 10 C s 188 3.861825 8 H s
131 -2.860740 5 C px 160 2.401023 6 C px
518 -1.558516 22 H s 103 -1.485534 4 C py
353 -1.378967 14 N s 15 -1.352221 1 C px
132 1.276749 5 C py 372 -1.237461 15 H s
Vector 77 Occ=0.000000D+00 E= 2.717355D-02
MO Center= -2.3D-01, 6.7D-01, -3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.217088 16 H s 295 3.025117 12 N s
208 -2.433299 9 N s 372 -1.922570 15 H s
17 1.851846 1 C pz 15 1.701511 1 C px
237 1.660313 10 C s 266 1.527680 11 N s
392 -1.531254 17 H s 46 -1.456698 2 C pz
Vector 78 Occ=0.000000D+00 E= 3.277262D-02
MO Center= -3.4D-01, 5.7D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.596654 2 C px 295 2.907839 12 N s
353 -2.725949 14 N s 392 2.677028 17 H s
160 2.245796 6 C px 16 1.981657 1 C py
178 1.711055 7 H s 45 -1.619860 2 C py
372 -1.419101 15 H s 188 -1.335452 8 H s
Vector 79 Occ=0.000000D+00 E= 3.953988D-02
MO Center= -4.4D-01, -3.3D-01, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.417351 15 H s 133 -1.293423 5 C pz
382 -1.257389 16 H s 162 1.235387 6 C pz
392 -1.214598 17 H s 237 1.122769 10 C s
295 -1.026002 12 N s 238 0.926655 10 C px
499 -0.821239 21 O s 239 -0.789032 10 C py
Vector 80 Occ=0.000000D+00 E= 5.004524D-02
MO Center= -2.4D-01, 3.5D-01, -6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.020950 4 C py 237 3.525650 10 C s
44 -2.922186 2 C px 132 -2.430844 5 C py
372 -2.411677 15 H s 392 2.107727 17 H s
518 2.101594 22 H s 101 -2.055972 4 C s
45 1.949906 2 C py 16 -1.916464 1 C py
Vector 81 Occ=0.000000D+00 E= 5.581618D-02
MO Center= 2.2D-01, -2.2D+00, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.673600 8 H s 16 3.136947 1 C py
178 3.138636 7 H s 159 -2.535881 6 C s
132 2.511116 5 C py 43 -2.174985 2 C s
237 -2.003971 10 C s 130 -1.869165 5 C s
72 -1.789846 3 C s 103 1.753811 4 C py
Vector 82 Occ=0.000000D+00 E= 5.723402D-02
MO Center= 1.9D-01, -3.9D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.929567 6 C px 237 3.798091 10 C s
16 -3.631808 1 C py 392 -2.992482 17 H s
15 -2.933123 1 C px 74 -2.338304 3 C py
162 -2.333999 6 C pz 372 2.293297 15 H s
101 -2.246458 4 C s 208 2.163666 9 N s
Vector 83 Occ=0.000000D+00 E= 6.820479D-02
MO Center= -5.3D-01, -1.2D+00, 6.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.620558 1 C py 237 -3.785353 10 C s
295 -3.533575 12 N s 132 2.932819 5 C py
103 2.683960 4 C py 101 2.648888 4 C s
266 -2.436908 11 N s 46 2.354500 2 C pz
518 2.171563 22 H s 162 2.080258 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.873055D-02
MO Center= -1.0D-02, -1.4D+00, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.137633 1 C py 132 1.998046 5 C py
15 -1.980015 1 C px 160 1.712581 6 C px
382 1.681421 16 H s 208 1.549452 9 N s
75 -1.500592 3 C pz 161 -1.504049 6 C py
372 -1.465914 15 H s 353 1.248995 14 N s
Vector 85 Occ=0.000000D+00 E= 7.648539D-02
MO Center= 2.6D-01, -7.1D-01, -5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.563958 8 H s 132 3.207866 5 C py
382 -2.515968 16 H s 266 -2.484401 11 N s
295 -2.483028 12 N s 44 -2.378735 2 C px
161 -2.333298 6 C py 392 2.104323 17 H s
470 2.063141 20 O s 353 2.003446 14 N s
Vector 86 Occ=0.000000D+00 E= 8.222158D-02
MO Center= -3.1D-01, -2.0D-01, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.264934 1 C py 160 -3.434332 6 C px
353 2.851209 14 N s 210 2.823098 9 N py
208 -2.697400 9 N s 103 2.413687 4 C py
73 -2.171632 3 C px 295 -2.156569 12 N s
162 2.135804 6 C pz 178 -2.015698 7 H s
Vector 87 Occ=0.000000D+00 E= 8.870623D-02
MO Center= -1.7D-01, -1.5D+00, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.399639 14 N s 295 -4.207038 12 N s
103 -3.745447 4 C py 208 2.977946 9 N s
567 2.905543 24 O s 441 -2.709182 19 O s
160 -2.416938 6 C px 102 -2.295332 4 C px
162 2.281922 6 C pz 161 -1.843774 6 C py
Vector 88 Occ=0.000000D+00 E= 9.170801D-02
MO Center= -4.3D-01, -1.3D+00, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.614952 10 C s 16 -8.520470 1 C py
266 5.701806 11 N s 101 -4.638628 4 C s
353 3.566074 14 N s 103 -3.353319 4 C py
104 2.634527 4 C pz 208 -2.628354 9 N s
178 -2.535651 7 H s 239 -2.326475 10 C py
Vector 89 Occ=0.000000D+00 E= 9.550684D-02
MO Center= 5.2D-02, -2.7D-01, -9.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.033366 8 H s 208 5.698367 9 N s
266 5.449711 11 N s 131 -5.383338 5 C px
103 -5.312278 4 C py 16 -4.097874 1 C py
382 3.848563 16 H s 237 -3.488112 10 C s
14 -3.343148 1 C s 130 -3.020524 5 C s
Vector 90 Occ=0.000000D+00 E= 9.733228D-02
MO Center= -1.1D+00, -6.9D-01, -5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.884871 10 C s 16 -6.347861 1 C py
15 -5.995438 1 C px 73 -5.671685 3 C px
178 -5.698332 7 H s 74 -4.569153 3 C py
382 -4.129181 16 H s 44 3.512366 2 C px
160 3.483437 6 C px 131 -3.451753 5 C px
Vector 91 Occ=0.000000D+00 E= 1.047152D-01
MO Center= -4.0D-02, -4.2D-01, -7.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.827933 14 N s 412 -4.556993 18 O s
295 -4.381360 12 N s 266 4.031532 11 N s
160 -2.900882 6 C px 46 2.708942 2 C pz
44 -2.665700 2 C px 392 -2.519180 17 H s
238 2.498277 10 C px 237 2.418541 10 C s
Vector 92 Occ=0.000000D+00 E= 1.062926D-01
MO Center= 4.0D-01, -6.7D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.819351 11 N s 16 -5.558416 1 C py
131 5.572533 5 C px 73 5.107350 3 C px
188 -4.963719 8 H s 101 -3.890363 4 C s
178 3.417928 7 H s 102 -3.119281 4 C px
412 3.047896 18 O s 355 2.808121 14 N py
Vector 93 Occ=0.000000D+00 E= 1.101895D-01
MO Center= -1.4D+00, -5.5D-01, -8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.913579 10 C s 16 7.187416 1 C py
178 6.408585 7 H s 73 5.287394 3 C px
74 5.260051 3 C py 208 -4.893489 9 N s
295 4.363195 12 N s 266 -3.780742 11 N s
103 -3.463258 4 C py 211 3.440762 9 N pz
Vector 94 Occ=0.000000D+00 E= 1.175186D-01
MO Center= -6.6D-02, -2.2D-01, 5.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.278956 9 N s 131 5.043129 5 C px
188 -4.861164 8 H s 268 4.288373 11 N py
499 -4.115319 21 O s 14 3.504745 1 C s
160 -3.432849 6 C px 266 -3.138499 11 N s
130 2.762215 5 C s 45 2.600235 2 C py
Vector 95 Occ=0.000000D+00 E= 1.191985D-01
MO Center= -1.9D-01, 7.2D-01, -6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.154226 10 C s 131 -3.630725 5 C px
188 3.421737 8 H s 295 -3.199915 12 N s
382 -3.182091 16 H s 211 2.891145 9 N pz
17 2.848992 1 C pz 266 -2.825636 11 N s
268 2.673961 11 N py 16 2.612775 1 C py
Vector 96 Occ=0.000000D+00 E= 1.253507D-01
MO Center= 4.7D-01, -1.8D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.812027 11 N s 268 -5.429944 11 N py
353 -4.718305 14 N s 208 -4.591829 9 N s
16 -4.293473 1 C py 470 -4.287207 20 O s
211 -3.525772 9 N pz 499 3.192267 21 O s
101 -3.153483 4 C s 441 2.643564 19 O s
Vector 97 Occ=0.000000D+00 E= 1.305761D-01
MO Center= -2.8D-01, 1.8D+00, -8.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.151203 11 N s 237 10.950122 10 C s
208 -8.571543 9 N s 16 -8.371337 1 C py
382 6.652165 16 H s 101 -5.571289 4 C s
210 -5.273507 9 N py 372 -4.690006 15 H s
211 -4.379010 9 N pz 240 4.379473 10 C pz
Vector 98 Occ=0.000000D+00 E= 1.356789D-01
MO Center= -4.7D-01, -4.3D-02, -3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.775802 1 C py 160 -6.364338 6 C px
101 5.027301 4 C s 15 4.681470 1 C px
392 -4.134319 17 H s 178 -3.952357 7 H s
295 3.320152 12 N s 266 -3.054208 11 N s
46 -2.969095 2 C pz 162 2.809895 6 C pz
Vector 99 Occ=0.000000D+00 E= 1.392551D-01
MO Center= -4.2D-01, 6.5D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.292792 1 C py 101 10.010688 4 C s
237 -10.024074 10 C s 160 -8.795305 6 C px
266 -7.423465 11 N s 15 6.802358 1 C px
74 4.764162 3 C py 131 4.739838 5 C px
238 -4.665968 10 C px 295 4.440999 12 N s
Vector 100 Occ=0.000000D+00 E= 1.415090D-01
MO Center= -1.1D+00, -1.0D+00, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.606246 1 C py 44 12.730644 2 C px
295 11.211611 12 N s 101 10.340173 4 C s
208 -9.079907 9 N s 132 7.966744 5 C py
73 -7.614761 3 C px 567 -6.242490 24 O s
353 6.076993 14 N s 45 -5.924328 2 C py
Vector 101 Occ=0.000000D+00 E= 1.446075D-01
MO Center= 4.3D-03, 6.3D-02, -8.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.658916 1 C py 208 -12.072400 9 N s
101 9.174970 4 C s 160 -9.042798 6 C px
237 -8.534815 10 C s 162 7.998379 6 C pz
74 6.799762 3 C py 15 6.577896 1 C px
353 6.372625 14 N s 133 -5.815333 5 C pz
Vector 102 Occ=0.000000D+00 E= 1.489683D-01
MO Center= -2.8D-01, -1.9D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.599991 1 C px 44 -7.554295 2 C px
16 -7.085141 1 C py 160 -6.236060 6 C px
237 5.317648 10 C s 295 -5.259080 12 N s
132 -4.817300 5 C py 538 4.696238 23 O s
131 4.619116 5 C px 73 4.515619 3 C px
Vector 103 Occ=0.000000D+00 E= 1.518306D-01
MO Center= -2.8D-01, -7.0D-02, 1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.331153 2 C pz 17 -5.239360 1 C pz
188 4.415579 8 H s 131 -4.276003 5 C px
412 3.804594 18 O s 15 -3.624643 1 C px
353 -3.637563 14 N s 567 -3.535379 24 O s
160 3.383836 6 C px 75 -3.134859 3 C pz
Vector 104 Occ=0.000000D+00 E= 1.572473D-01
MO Center= 6.1D-01, 5.9D-02, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.499994 14 N s 266 9.684968 11 N s
160 -6.692208 6 C px 103 6.390800 4 C py
208 -5.279718 9 N s 74 -5.222761 3 C py
237 -4.887455 10 C s 470 4.754607 20 O s
499 -4.661766 21 O s 269 -4.025051 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.629770D-01
MO Center= 5.6D-01, 7.3D-01, -8.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 8.430701 12 N s 353 -8.085823 14 N s
44 5.878788 2 C px 392 5.758860 17 H s
16 4.812986 1 C py 45 -4.815987 2 C py
266 -4.803489 11 N s 17 -3.860496 1 C pz
73 -3.452816 3 C px 132 3.423904 5 C py
Vector 106 Occ=0.000000D+00 E= 1.663472D-01
MO Center= -7.1D-01, -2.8D-01, 3.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.698186 12 N s 103 6.302679 4 C py
353 6.266988 14 N s 412 -6.105863 18 O s
237 5.922113 10 C s 567 -5.733404 24 O s
74 -4.444761 3 C py 355 -4.457042 14 N py
44 4.352715 2 C px 132 -4.097153 5 C py
Vector 107 Occ=0.000000D+00 E= 1.701982D-01
MO Center= -1.8D-01, 3.2D-01, 9.6D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.050094 9 N s 266 -9.434408 11 N s
17 -7.089508 1 C pz 46 6.845524 2 C pz
237 6.290988 10 C s 269 5.061675 11 N pz
45 -4.536609 2 C py 211 4.397431 9 N pz
75 -4.018482 3 C pz 412 -3.388807 18 O s
Vector 108 Occ=0.000000D+00 E= 1.713206D-01
MO Center= -7.1D-02, 5.9D-01, 4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.525252 14 N s 16 11.581900 1 C py
160 -9.609028 6 C px 441 -6.602696 19 O s
161 -6.372897 6 C py 101 5.996505 4 C s
132 5.792559 5 C py 470 -4.775817 20 O s
159 -4.560487 6 C s 237 -4.415449 10 C s
Vector 109 Occ=0.000000D+00 E= 1.795662D-01
MO Center= 5.0D-02, -1.6D+00, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.421368 4 C py 74 -10.604348 3 C py
295 -10.506497 12 N s 45 8.470911 2 C py
266 -7.278582 11 N s 132 -7.202007 5 C py
208 7.021757 9 N s 188 -6.141829 8 H s
16 -5.756218 1 C py 44 -5.435800 2 C px
Vector 110 Occ=0.000000D+00 E= 1.852334D-01
MO Center= -3.6D-01, -4.5D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.867425 6 C px 15 -13.192641 1 C px
295 12.900109 12 N s 44 12.822449 2 C px
16 -11.707332 1 C py 208 9.580459 9 N s
101 -7.093264 4 C s 355 5.733144 14 N py
567 -5.609584 24 O s 353 -5.181902 14 N s
Vector 111 Occ=0.000000D+00 E= 1.888575D-01
MO Center= 1.0D-02, -4.1D-02, 8.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.607698 12 N s 44 12.355248 2 C px
353 -9.949355 14 N s 46 -9.548786 2 C pz
17 9.125478 1 C pz 162 -7.760892 6 C pz
160 7.392835 6 C px 45 -6.738878 2 C py
538 -5.964597 23 O s 208 -4.838164 9 N s
Vector 112 Occ=0.000000D+00 E= 1.902777D-01
MO Center= 4.0D-01, -3.4D-01, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.774536 19 O s 355 -9.033360 14 N py
208 -7.131136 9 N s 161 6.388170 6 C py
412 -6.033307 18 O s 162 -5.419380 6 C pz
538 5.344970 23 O s 353 -5.195807 14 N s
132 -5.010955 5 C py 297 -4.962188 12 N py
Vector 113 Occ=0.000000D+00 E= 1.982487D-01
MO Center= -1.0D-02, 7.1D-01, -2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.708240 11 N s 16 -16.252294 1 C py
237 15.070607 10 C s 208 -13.492952 9 N s
101 -10.554502 4 C s 268 -6.548124 11 N py
132 -5.560393 5 C py 295 -5.168346 12 N s
44 -5.117696 2 C px 239 -4.997299 10 C py
Vector 114 Occ=0.000000D+00 E= 2.069504D-01
MO Center= -9.1D-01, -1.6D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.343371 6 C px 15 -5.107740 1 C px
353 -5.091378 14 N s 538 5.055999 23 O s
567 -4.928254 24 O s 266 4.679810 11 N s
297 -4.450383 12 N py 296 -3.134234 12 N px
44 3.054332 2 C px 208 -3.013011 9 N s
Vector 115 Occ=0.000000D+00 E= 2.080552D-01
MO Center= 5.9D-02, -7.5D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.778840 14 N s 160 -11.883462 6 C px
15 5.945103 1 C px 16 5.802076 1 C py
162 5.561178 6 C pz 412 -5.475243 18 O s
74 5.101651 3 C py 103 -5.103587 4 C py
297 4.613813 12 N py 538 -4.522255 23 O s
Vector 116 Occ=0.000000D+00 E= 2.168036D-01
MO Center= 5.5D-01, -2.6D-01, 3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.535271 1 C py 353 -15.361954 14 N s
101 12.418745 4 C s 295 -10.776858 12 N s
237 -10.033243 10 C s 208 -8.713211 9 N s
266 -8.433823 11 N s 72 6.980917 3 C s
160 6.996110 6 C px 268 6.950670 11 N py
Vector 117 Occ=0.000000D+00 E= 2.205825D-01
MO Center= 4.3D-01, -5.5D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.888934 1 C pz 46 -6.343003 2 C pz
237 5.562750 10 C s 188 -5.304248 8 H s
131 4.667541 5 C px 161 -4.036992 6 C py
162 -3.882734 6 C pz 297 -3.623940 12 N py
353 3.050507 14 N s 567 -2.974544 24 O s
Vector 118 Occ=0.000000D+00 E= 2.235579D-01
MO Center= 7.1D-01, -6.2D-02, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 13.437218 2 C px 295 11.742376 12 N s
16 11.540762 1 C py 266 -9.452608 11 N s
160 8.295584 6 C px 101 7.142723 4 C s
15 -6.476784 1 C px 412 5.679574 18 O s
45 -5.526836 2 C py 353 -5.050628 14 N s
Vector 119 Occ=0.000000D+00 E= 2.296489D-01
MO Center= -7.3D-01, -3.8D-01, -6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.955104 14 N s 161 -7.360540 6 C py
237 7.266288 10 C s 160 -6.809972 6 C px
208 6.032518 9 N s 46 5.149867 2 C pz
17 -5.058813 1 C pz 178 -4.709252 7 H s
73 -4.446531 3 C px 16 -3.832356 1 C py
Vector 120 Occ=0.000000D+00 E= 2.361514D-01
MO Center= 4.8D-02, -3.7D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.244941 1 C py 353 11.664053 14 N s
17 -10.860773 1 C pz 295 9.587596 12 N s
266 -9.303987 11 N s 44 8.834054 2 C px
159 -7.813705 6 C s 162 7.548195 6 C pz
46 7.126234 2 C pz 101 6.622023 4 C s
Vector 121 Occ=0.000000D+00 E= 2.371048D-01
MO Center= -4.5D-01, 5.0D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.511156 6 C px 15 -6.723649 1 C px
295 -5.352203 12 N s 297 -4.647013 12 N py
538 4.088803 23 O s 45 3.912536 2 C py
16 -3.832165 1 C py 131 -3.127002 5 C px
74 -2.879138 3 C py 353 -2.821238 14 N s
Vector 122 Occ=0.000000D+00 E= 2.441816D-01
MO Center= -7.7D-01, -1.4D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.911638 1 C px 44 -10.686953 2 C px
16 9.248486 1 C py 45 8.815605 2 C py
103 7.927396 4 C py 237 -7.691492 10 C s
160 -6.920989 6 C px 208 -6.443003 9 N s
73 6.239714 3 C px 161 5.826966 6 C py
Vector 123 Occ=0.000000D+00 E= 2.447424D-01
MO Center= -7.1D-01, -1.1D+00, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.938813 3 C py 131 5.748405 5 C px
297 5.260530 12 N py 103 -5.076290 4 C py
15 4.930654 1 C px 45 -4.914629 2 C py
188 -4.508647 8 H s 132 -3.924938 5 C py
538 -3.816571 23 O s 160 -3.649408 6 C px
Vector 124 Occ=0.000000D+00 E= 2.543405D-01
MO Center= -2.1D-01, -8.7D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.404875 1 C py 295 10.554132 12 N s
45 -9.030739 2 C py 101 8.853801 4 C s
131 8.456160 5 C px 160 -8.250745 6 C px
74 8.017012 3 C py 103 -7.898073 4 C py
162 6.833267 6 C pz 208 -6.843524 9 N s
Vector 125 Occ=0.000000D+00 E= 2.597134D-01
MO Center= -1.6D-02, 4.5D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.327022 10 C s 16 -6.785643 1 C py
101 -5.014393 4 C s 353 4.619448 14 N s
44 -4.347078 2 C px 74 -4.186735 3 C py
14 -4.053136 1 C s 239 -3.649332 10 C py
208 3.591512 9 N s 412 -3.450831 18 O s
Vector 126 Occ=0.000000D+00 E= 2.633074D-01
MO Center= -9.3D-02, -6.6D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 12.686402 1 C pz 237 8.932399 10 C s
16 8.645616 1 C py 132 8.047759 5 C py
74 7.459071 3 C py 103 -6.800524 4 C py
162 -6.774786 6 C pz 46 -6.579600 2 C pz
210 -6.271740 9 N py 266 -6.135273 11 N s
Vector 127 Occ=0.000000D+00 E= 2.646894D-01
MO Center= -1.5D-01, 5.5D-02, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.551078 1 C py 237 -19.812594 10 C s
101 14.922026 4 C s 266 -11.217736 11 N s
132 9.966184 5 C py 160 -6.247959 6 C px
72 6.202912 3 C s 210 5.944937 9 N py
74 5.871371 3 C py 17 5.403035 1 C pz
Vector 128 Occ=0.000000D+00 E= 2.702787D-01
MO Center= -9.0D-02, -1.6D-01, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.322679 1 C pz 46 -14.358296 2 C pz
162 -11.866465 6 C pz 208 -10.888276 9 N s
211 -8.916636 9 N pz 295 8.028087 12 N s
16 6.803487 1 C py 266 5.800732 11 N s
75 5.390476 3 C pz 133 4.423012 5 C pz
Vector 129 Occ=0.000000D+00 E= 2.752413D-01
MO Center= -4.1D-02, -2.5D-02, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 13.198493 1 C px 266 -9.138163 11 N s
16 8.386745 1 C py 353 -7.410217 14 N s
237 -6.234976 10 C s 101 6.051630 4 C s
17 5.879200 1 C pz 160 -5.756072 6 C px
131 5.624422 5 C px 295 4.487517 12 N s
Vector 130 Occ=0.000000D+00 E= 2.777342D-01
MO Center= 7.1D-03, -1.1D+00, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.783012 1 C py 132 7.469511 5 C py
208 -7.150187 9 N s 237 6.351730 10 C s
74 6.122426 3 C py 297 5.710319 12 N py
161 -5.032124 6 C py 45 -4.934262 2 C py
101 4.545676 4 C s 103 -4.358171 4 C py
Vector 131 Occ=0.000000D+00 E= 2.830785D-01
MO Center= -2.3D-01, 9.0D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 32.125682 9 N s 16 -21.212844 1 C py
101 -10.328879 4 C s 233 -8.929566 10 C s
237 -6.551257 10 C s 162 -5.065710 6 C pz
269 4.949378 11 N pz 103 -4.872702 4 C py
297 4.876991 12 N py 72 -4.498845 3 C s
Vector 132 Occ=0.000000D+00 E= 2.862568D-01
MO Center= 8.7D-01, -9.1D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 17.405980 14 N s 161 -13.908685 6 C py
355 11.175193 14 N py 15 -10.702388 1 C px
441 -9.952993 19 O s 132 6.798072 5 C py
208 6.822446 9 N s 354 -6.628300 14 N px
295 -5.954943 12 N s 159 -5.819436 6 C s
Vector 133 Occ=0.000000D+00 E= 2.922599D-01
MO Center= -7.9D-01, -3.0D-01, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.191668 1 C py 15 14.266320 1 C px
160 -12.827830 6 C px 208 -9.988901 9 N s
131 9.381960 5 C px 101 9.282242 4 C s
295 9.064535 12 N s 237 -8.419315 10 C s
43 -7.643816 2 C s 73 6.312094 3 C px
Vector 134 Occ=0.000000D+00 E= 2.961726D-01
MO Center= 2.9D-01, -1.5D+00, -4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.329254 11 N s 208 -12.637742 9 N s
132 -9.787946 5 C py 16 -9.067802 1 C py
131 9.082856 5 C px 188 -8.946333 8 H s
102 -6.404211 4 C px 211 -6.187279 9 N pz
43 6.095412 2 C s 73 5.888553 3 C px
Vector 135 Occ=0.000000D+00 E= 2.971826D-01
MO Center= -6.0D-01, -5.9D-01, 4.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 13.335556 3 C px 208 11.374201 9 N s
16 -9.185149 1 C py 266 -9.208305 11 N s
178 7.802319 7 H s 15 7.586540 1 C px
161 6.991749 6 C py 353 -6.705146 14 N s
44 -6.565480 2 C px 131 6.237236 5 C px
Vector 136 Occ=0.000000D+00 E= 3.022721D-01
MO Center= 2.0D-01, -1.4D+00, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.195952 1 C px 324 -9.085034 13 O s
266 -6.623384 11 N s 45 -5.808404 2 C py
297 5.260306 12 N py 160 -5.046958 6 C px
295 5.054116 12 N s 296 5.004015 12 N px
210 4.711968 9 N py 74 4.569063 3 C py
Vector 137 Occ=0.000000D+00 E= 3.068246D-01
MO Center= -2.7D-01, 1.6D-02, 6.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.757843 1 C py 208 -18.441988 9 N s
44 11.777592 2 C px 101 8.730914 4 C s
295 8.003142 12 N s 132 7.896426 5 C py
159 -6.433632 6 C s 297 -5.943455 12 N py
74 5.806518 3 C py 43 -5.665444 2 C s
Vector 138 Occ=0.000000D+00 E= 3.161498D-01
MO Center= 3.3D-01, 7.3D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.987789 9 N s 16 -11.169911 1 C py
355 8.383957 14 N py 269 8.129286 11 N pz
160 7.483189 6 C px 161 -7.218581 6 C py
101 -6.771599 4 C s 15 -6.234788 1 C px
237 5.605298 10 C s 266 -5.220933 11 N s
Vector 139 Occ=0.000000D+00 E= 3.203012D-01
MO Center= -3.9D-01, -1.8D-01, -8.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.187182 11 N s 295 8.807373 12 N s
74 8.750805 3 C py 15 8.538415 1 C px
353 8.397474 14 N s 296 8.264511 12 N px
45 -8.038944 2 C py 355 -7.799614 14 N py
73 7.588522 3 C px 297 7.239922 12 N py
Vector 140 Occ=0.000000D+00 E= 3.259888D-01
MO Center= -1.0D+00, 4.1D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.462083 1 C py 266 -14.573421 11 N s
15 13.090773 1 C px 160 -12.601873 6 C px
101 10.504026 4 C s 237 -8.061079 10 C s
45 7.370762 2 C py 131 7.324596 5 C px
14 7.218477 1 C s 353 -7.159981 14 N s
Vector 141 Occ=0.000000D+00 E= 3.290092D-01
MO Center= 7.4D-01, 4.1D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.377169 11 N s 16 -12.972037 1 C py
101 -9.799305 4 C s 211 -9.244662 9 N pz
160 7.796654 6 C px 162 -7.188984 6 C pz
268 -6.507364 11 N py 15 -5.923451 1 C px
237 5.753341 10 C s 131 -5.462275 5 C px
Vector 142 Occ=0.000000D+00 E= 3.335475D-01
MO Center= -6.1D-02, 4.8D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 50.279483 11 N s 16 -40.604954 1 C py
101 -27.044942 4 C s 211 -14.045785 9 N pz
44 -13.756727 2 C px 14 -12.109445 1 C s
210 -11.404402 9 N py 72 -9.867810 3 C s
237 9.201134 10 C s 269 -8.582643 11 N pz
Vector 143 Occ=0.000000D+00 E= 3.357645D-01
MO Center= 3.9D-01, 5.7D-01, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.824148 11 N s 16 -12.027918 1 C py
210 11.971996 9 N py 295 10.646930 12 N s
237 -9.803222 10 C s 211 -7.041563 9 N pz
10 6.608471 1 C s 101 -6.373607 4 C s
44 4.890757 2 C px 233 -4.713219 10 C s
Vector 144 Occ=0.000000D+00 E= 3.359462D-01
MO Center= 3.4D-01, 9.7D-01, 6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.963534 9 N s 160 8.325997 6 C px
16 -7.568720 1 C py 237 7.214754 10 C s
266 -6.560161 11 N s 15 -5.706821 1 C px
354 -5.701364 14 N px 101 -4.463434 4 C s
14 -3.833398 1 C s 269 3.730205 11 N pz
Vector 145 Occ=0.000000D+00 E= 3.455425D-01
MO Center= -5.4D-01, -2.4D-01, 9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.618562 1 C py 266 -11.350718 11 N s
160 8.873820 6 C px 101 8.589284 4 C s
17 7.458488 1 C pz 297 -7.023666 12 N py
103 6.369904 4 C py 237 -6.036981 10 C s
46 -5.926474 2 C pz 102 5.266842 4 C px
Vector 146 Occ=0.000000D+00 E= 3.478467D-01
MO Center= -3.9D-01, -6.1D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.990514 1 C py 266 -21.315429 11 N s
101 15.250361 4 C s 14 7.791375 1 C s
131 7.682455 5 C px 160 -7.420608 6 C px
44 7.312713 2 C px 72 7.049858 3 C s
237 -6.845607 10 C s 208 -6.466143 9 N s
Vector 147 Occ=0.000000D+00 E= 3.547164D-01
MO Center= 2.4D-01, 8.8D-01, 1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.619886 11 N s 210 -12.700196 9 N py
101 -9.057982 4 C s 14 -8.201802 1 C s
16 -7.921958 1 C py 353 6.646366 14 N s
499 -6.606220 21 O s 295 6.310321 12 N s
161 -6.009913 6 C py 268 5.377116 11 N py
Vector 148 Occ=0.000000D+00 E= 3.561477D-01
MO Center= 7.3D-02, -4.1D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.449276 9 N s 16 -8.663346 1 C py
353 7.227168 14 N s 324 6.313344 13 O s
101 -5.759923 4 C s 160 5.344122 6 C px
295 -5.276432 12 N s 354 -5.151044 14 N px
15 -5.026661 1 C px 210 4.515191 9 N py
Vector 149 Occ=0.000000D+00 E= 3.613220D-01
MO Center= -9.3D-01, -1.5D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.869377 1 C py 237 -17.616904 10 C s
101 13.296362 4 C s 45 12.982732 2 C py
266 -12.941383 11 N s 103 10.830167 4 C py
208 -8.687780 9 N s 268 7.815529 11 N py
14 7.444047 1 C s 74 -7.417851 3 C py
Vector 150 Occ=0.000000D+00 E= 3.703395D-01
MO Center= -3.7D-03, 1.5D-01, 2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 29.131406 11 N s 208 -21.004843 9 N s
353 13.551872 14 N s 16 9.607832 1 C py
237 -9.089179 10 C s 210 -7.763497 9 N py
412 -7.601214 18 O s 269 -6.006100 11 N pz
209 -5.860385 9 N px 160 -4.480055 6 C px
Vector 151 Occ=0.000000D+00 E= 3.761981D-01
MO Center= 2.9D-01, 7.8D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.094799 11 N s 16 -14.151431 1 C py
208 -11.108158 9 N s 211 -11.124996 9 N pz
101 -10.231765 4 C s 237 9.856456 10 C s
17 8.849554 1 C pz 103 -7.680640 4 C py
161 -7.405421 6 C py 209 -6.921422 9 N px
Vector 152 Occ=0.000000D+00 E= 3.806611D-01
MO Center= -2.5D-01, -8.5D-02, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.403462 1 C py 44 9.335788 2 C px
237 -8.728285 10 C s 266 -7.967422 11 N s
74 7.344977 3 C py 101 7.315105 4 C s
296 -6.480661 12 N px 15 -5.893823 1 C px
103 -5.525902 4 C py 132 5.308670 5 C py
Vector 153 Occ=0.000000D+00 E= 3.843107D-01
MO Center= -4.0D-01, 9.6D-02, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.509730 4 C py 74 -12.906884 3 C py
160 9.662744 6 C px 132 -9.533182 5 C py
45 9.357818 2 C py 161 8.857880 6 C py
297 -7.570526 12 N py 353 -7.419298 14 N s
73 6.731964 3 C px 269 -6.589323 11 N pz
Vector 154 Occ=0.000000D+00 E= 3.885893D-01
MO Center= 4.1D-01, 1.3D+00, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 42.816166 11 N s 208 -37.573625 9 N s
211 -16.554795 9 N pz 268 -16.471282 11 N py
295 13.788966 12 N s 353 11.161412 14 N s
470 -10.690572 20 O s 160 -10.277394 6 C px
237 7.330381 10 C s 412 -7.170236 18 O s
Vector 155 Occ=0.000000D+00 E= 3.924394D-01
MO Center= 6.5D-01, 1.2D+00, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 31.209824 1 C py 208 -30.570453 9 N s
101 17.046532 4 C s 237 -13.194513 10 C s
74 9.418502 3 C py 132 8.584867 5 C py
44 8.307858 2 C px 72 7.992656 3 C s
131 7.844689 5 C px 499 6.655923 21 O s
Vector 156 Occ=0.000000D+00 E= 3.985308D-01
MO Center= 3.3D-01, 9.9D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.004953 12 N s 353 15.806950 14 N s
355 14.332810 14 N py 103 -12.927777 4 C py
17 -10.311370 1 C pz 441 -9.901162 19 O s
45 -9.111676 2 C py 161 -9.030216 6 C py
538 -9.047737 23 O s 132 7.715659 5 C py
Vector 157 Occ=0.000000D+00 E= 4.045555D-01
MO Center= 3.6D-01, 5.9D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.153699 11 N s 15 15.154112 1 C px
353 -14.781627 14 N s 44 -12.815113 2 C px
470 -12.582471 20 O s 16 -9.193848 1 C py
17 -8.256723 1 C pz 101 -8.036121 4 C s
441 7.595085 19 O s 159 6.962816 6 C s
Vector 158 Occ=0.000000D+00 E= 4.079641D-01
MO Center= -1.1D+00, 3.4D-01, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 32.053773 12 N s 44 16.345598 2 C px
266 -15.068373 11 N s 16 14.906649 1 C py
567 -13.765888 24 O s 101 9.999016 4 C s
296 -8.856809 12 N px 45 -8.048260 2 C py
538 -7.687480 23 O s 237 -7.397107 10 C s
Vector 159 Occ=0.000000D+00 E= 4.132470D-01
MO Center= 5.2D-01, 7.2D-02, -6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 18.175741 6 C px 266 17.135381 11 N s
353 -16.575659 14 N s 15 -14.354827 1 C px
44 12.701110 2 C px 412 11.178917 18 O s
354 -10.400380 14 N px 17 10.015633 1 C pz
237 9.932597 10 C s 162 -9.506035 6 C pz
Vector 160 Occ=0.000000D+00 E= 4.268103D-01
MO Center= 3.7D-01, -8.9D-02, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 35.673501 1 C py 208 -30.067619 9 N s
101 22.538285 4 C s 237 -17.147542 10 C s
353 -14.912704 14 N s 17 13.368722 1 C pz
14 12.163981 1 C s 269 -11.969947 11 N pz
266 -11.816460 11 N s 72 11.252477 3 C s
Vector 161 Occ=0.000000D+00 E= 4.318254D-01
MO Center= 8.2D-01, 3.0D-02, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 40.109416 1 C py 266 -28.122008 11 N s
101 23.396871 4 C s 353 21.948498 14 N s
412 -11.721967 18 O s 132 10.195824 5 C py
160 -10.028767 6 C px 441 -10.034758 19 O s
159 -8.461442 6 C s 74 8.367873 3 C py
Vector 162 Occ=0.000000D+00 E= 4.434720D-01
MO Center= -8.1D-01, -3.0D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 11.470169 24 O s 16 -11.373222 1 C py
160 10.369497 6 C px 297 9.992227 12 N py
15 -9.033147 1 C px 470 8.786259 20 O s
295 -8.159707 12 N s 353 -7.996529 14 N s
268 7.844179 11 N py 210 -7.539635 9 N py
Vector 163 Occ=0.000000D+00 E= 4.516897D-01
MO Center= -3.5D-02, 3.0D-01, -2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.397756 12 N s 45 -12.285436 2 C py
44 12.054853 2 C px 470 -10.917534 20 O s
237 9.796272 10 C s 268 -9.056745 11 N py
499 8.506505 21 O s 159 -7.536046 6 C s
74 7.215631 3 C py 16 7.131302 1 C py
Vector 164 Occ=0.000000D+00 E= 4.591128D-01
MO Center= -4.8D-01, 5.6D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.012478 12 N s 210 -8.544161 9 N py
16 8.427637 1 C py 268 8.388298 11 N py
538 -8.028699 23 O s 211 7.084621 9 N pz
353 6.114084 14 N s 499 -5.897936 21 O s
10 -5.521839 1 C s 101 5.255405 4 C s
Vector 165 Occ=0.000000D+00 E= 4.638800D-01
MO Center= -4.3D-01, -6.4D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.877089 12 N s 266 12.602993 11 N s
44 7.903799 2 C px 45 -7.603651 2 C py
567 -7.278670 24 O s 353 5.923298 14 N s
17 5.294126 1 C pz 10 -5.239155 1 C s
211 -4.942090 9 N pz 103 -4.762703 4 C py
Vector 166 Occ=0.000000D+00 E= 4.662299D-01
MO Center= 4.4D-02, -6.0D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 18.089818 12 N s 441 12.980163 19 O s
538 -12.795694 23 O s 353 -10.829736 14 N s
45 -10.063045 2 C py 44 8.655297 2 C px
297 7.695815 12 N py 355 -7.316451 14 N py
74 6.580388 3 C py 10 -6.456853 1 C s
Vector 167 Occ=0.000000D+00 E= 4.713665D-01
MO Center= -3.1D-03, -3.1D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.810941 14 N s 266 14.878938 11 N s
441 -12.686914 19 O s 295 9.440336 12 N s
355 7.961186 14 N py 44 7.750558 2 C px
161 -7.488000 6 C py 470 -7.243343 20 O s
15 -6.374980 1 C px 131 5.548284 5 C px
Vector 168 Occ=0.000000D+00 E= 4.807855D-01
MO Center= 2.6D-01, -4.3D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.444865 14 N s 266 -12.761371 11 N s
160 -10.543713 6 C px 16 10.357225 1 C py
441 -10.089011 19 O s 499 7.689920 21 O s
101 6.666629 4 C s 269 5.839694 11 N pz
73 -5.116390 3 C px 162 4.981113 6 C pz
Vector 169 Occ=0.000000D+00 E= 4.873799D-01
MO Center= -3.2D-01, -3.8D-01, -1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.656322 11 N s 353 13.714173 14 N s
160 -12.665167 6 C px 412 -10.871943 18 O s
567 -10.339115 24 O s 470 -10.211673 20 O s
208 -8.333010 9 N s 16 8.232798 1 C py
68 -7.152387 3 C s 297 -7.066241 12 N py
Vector 170 Occ=0.000000D+00 E= 4.939447D-01
MO Center= -3.3D-01, 8.6D-02, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.855601 1 C py 266 -17.662770 11 N s
101 15.464692 4 C s 210 11.795916 9 N py
538 -11.595890 23 O s 268 -10.510134 11 N py
499 10.433507 21 O s 160 -9.977313 6 C px
295 9.621165 12 N s 412 -8.536866 18 O s
Vector 171 Occ=0.000000D+00 E= 4.953300D-01
MO Center= -1.5D-01, -4.0D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 16.777629 23 O s 297 -12.347199 12 N py
441 12.232245 19 O s 295 -11.935984 12 N s
355 -9.840722 14 N py 412 -9.044819 18 O s
567 -7.101242 24 O s 45 6.967131 2 C py
155 -6.854690 6 C s 97 6.594163 4 C s
Vector 172 Occ=0.000000D+00 E= 5.035000D-01
MO Center= -1.1D+00, 3.0D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 19.377088 24 O s 538 -18.723132 23 O s
297 16.696309 12 N py 296 12.674101 12 N px
353 9.589818 14 N s 15 9.447980 1 C px
499 -9.055312 21 O s 44 -8.563205 2 C px
160 -8.489377 6 C px 266 7.823901 11 N s
center of mass
--------------
x = -0.06652062 y = -0.03631115 z = 0.03120282
moments of inertia (a.u.)
------------------
3999.675978531981 -239.276762889525 547.633843746655
-239.276762889525 3681.554101540268 -504.274629034627
547.633843746655 -504.274629034627 6322.509094210682
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.286409 4.981843 4.981843 -10.250094
1 0 1 0 -2.193956 2.094077 2.094077 -6.382110
1 0 0 1 -1.617257 -0.357507 -0.357507 -0.902242
2 2 0 0 -89.685538 -805.808403 -805.808403 1521.931267
2 1 1 0 -6.117711 -59.254844 -59.254844 112.391976
2 1 0 1 1.673488 138.116507 138.116507 -274.559526
2 0 2 0 -69.145521 -913.883093 -913.883093 1758.620664
2 0 1 1 -4.030630 -122.579959 -122.579959 241.129288
2 0 0 2 -78.012835 -215.460939 -215.460939 352.909042
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.229782 0.137898 -0.302799 0.000756 -0.001106 0.000015
2 C -2.499172 -1.155024 0.166734 0.002909 -0.002094 -0.002289
3 C -2.713225 -3.752314 0.004249 -0.000068 -0.000886 -0.000740
4 C -0.593372 -5.190663 -0.555408 -0.001469 -0.002163 0.000210
5 C 1.698885 -3.999406 -1.028705 0.001712 -0.000199 0.000701
6 C 1.832458 -1.389394 -0.954838 -0.003206 -0.000384 0.001719
7 H -4.509114 -4.647264 0.354746 -0.000417 -0.000053 -0.000158
8 H 3.387792 -5.049335 -1.480821 0.000091 0.000377 0.000275
9 N -0.043397 2.793830 -0.117299 -0.000947 0.001496 0.001524
10 C -0.775703 4.542178 -2.103077 0.001952 -0.000587 0.001217
11 N 1.064640 3.760966 2.008375 -0.001773 -0.001022 -0.003046
12 N -4.865853 0.196457 0.945784 -0.003582 0.003431 0.002828
13 O -0.897882 -7.717452 -0.617588 0.001558 0.005357 0.000072
14 N 4.341573 -0.299486 -1.663039 0.003496 0.003648 -0.002985
15 H -2.179543 5.867938 -1.402846 -0.000508 -0.000553 -0.000279
16 H -1.598073 3.436504 -3.624024 -0.000226 0.000592 0.000294
17 H 0.868867 5.550833 -2.810162 -0.000148 -0.000381 -0.000296
18 O 6.120837 -1.771683 -1.699587 -0.001524 -0.001685 -0.000167
19 O 4.450996 1.932702 -2.208786 -0.001592 -0.001334 0.001707
20 O 1.749126 2.233524 3.623285 0.000472 -0.000608 0.000731
21 O 1.270328 6.058471 2.112549 0.000392 0.001006 0.000239
22 H 0.663024 -8.571289 -0.985437 -0.001422 -0.000151 0.000329
23 O -4.728728 2.417911 1.526245 0.001908 -0.001135 -0.001409
24 O -6.799967 -1.064911 0.947960 0.001637 -0.001564 -0.000492
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.65 |
----------------------------------------
| WALL | 0.03 | 64.60 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -1015.92958815 -4.1D-04 0.00519 0.00084 0.07562 0.29918 3714.6
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 1.40429 -0.00166
2 Stretch 1 6 1.40113 -0.00211
3 Stretch 1 9 1.41233 -0.00009
4 Stretch 2 3 1.38176 -0.00132
5 Stretch 2 12 1.49997 0.00063
6 Stretch 3 4 1.38760 -0.00211
7 Stretch 3 7 1.07789 0.00036
8 Stretch 4 5 1.38979 0.00014
9 Stretch 4 13 1.34720 -0.00519
10 Stretch 5 6 1.38352 -0.00093
11 Stretch 5 8 1.07921 -0.00018
12 Stretch 6 14 1.49535 0.00094
13 Stretch 9 10 1.45272 -0.00155
14 Stretch 9 11 1.36786 -0.00233
15 Stretch 10 15 1.08691 -0.00011
16 Stretch 10 16 1.08605 -0.00045
17 Stretch 10 17 1.08732 -0.00020
18 Stretch 11 20 1.23078 0.00105
19 Stretch 11 21 1.22189 0.00105
20 Stretch 12 23 1.21718 -0.00134
21 Stretch 12 24 1.22191 -0.00052
22 Stretch 13 22 0.96141 -0.00122
23 Stretch 14 18 1.22221 -0.00010
24 Stretch 14 19 1.21739 -0.00178
25 Bend 1 2 3 122.93708 0.00092
26 Bend 1 2 12 122.02929 -0.00086
27 Bend 1 6 5 122.88860 0.00012
28 Bend 1 6 14 122.06053 -0.00001
29 Bend 1 9 10 124.39277 0.00004
30 Bend 1 9 11 117.34991 0.00005
31 Bend 2 1 6 115.37866 0.00012
32 Bend 2 1 9 122.15855 -0.00033
33 Bend 2 3 4 119.51343 -0.00058
34 Bend 2 3 7 119.90760 0.00024
35 Bend 2 12 23 118.68966 -0.00082
36 Bend 2 12 24 116.05063 -0.00096
37 Bend 3 2 12 115.01880 -0.00007
38 Bend 3 4 5 119.68679 0.00027
39 Bend 3 4 13 116.93274 -0.00089
40 Bend 4 3 7 120.56336 0.00034
41 Bend 4 5 6 119.49254 -0.00086
42 Bend 4 5 8 121.95393 0.00061
43 Bend 4 13 22 111.63131 0.00079
44 Bend 5 4 13 123.37985 0.00062
45 Bend 5 6 14 115.04471 -0.00010
46 Bend 6 1 9 122.46217 0.00022
47 Bend 6 5 8 118.54820 0.00024
48 Bend 6 14 18 116.24085 -0.00105
49 Bend 6 14 19 118.41977 -0.00052
50 Bend 9 10 15 110.29131 -0.00003
51 Bend 9 10 16 107.44848 0.00018
52 Bend 9 10 17 110.36814 0.00013
53 Bend 9 11 20 116.83506 -0.00003
54 Bend 9 11 21 116.58773 0.00020
55 Bend 10 9 11 118.09365 -0.00010
56 Bend 15 10 16 109.05741 -0.00033
57 Bend 15 10 17 110.33494 0.00018
58 Bend 16 10 17 109.27790 -0.00014
59 Bend 18 14 19 125.31549 0.00157
60 Bend 20 11 21 126.57708 -0.00017
61 Bend 23 12 24 125.25923 0.00179
62 Torsion 1 2 3 4 2.42538 0.00012
63 Torsion 1 2 3 7 -179.00380 0.00003
64 Torsion 1 2 12 23 -10.39962 0.00044
65 Torsion 1 2 12 24 169.83930 0.00016
66 Torsion 1 6 5 4 3.07635 0.00019
67 Torsion 1 6 5 8 -177.74726 0.00013
68 Torsion 1 6 14 18 165.78711 0.00051
69 Torsion 1 6 14 19 -15.89554 0.00061
70 Torsion 1 9 10 15 123.07615 -0.00012
71 Torsion 1 9 10 16 4.31741 0.00019
72 Torsion 1 9 10 17 -114.75060 0.00017
73 Torsion 1 9 11 20 -1.93139 0.00001
74 Torsion 1 9 11 21 178.19507 -0.00017
75 Torsion 2 1 6 5 -2.76978 -0.00024
76 Torsion 2 1 6 14 176.28238 -0.00037
77 Torsion 2 1 9 10 -82.55624 -0.00009
78 Torsion 2 1 9 11 102.19452 0.00006
79 Torsion 2 3 4 5 -2.14306 -0.00012
80 Torsion 2 3 4 13 178.13524 -0.00011
81 Torsion 3 2 1 6 -0.00827 0.00006
82 Torsion 3 2 1 9 -179.72871 -0.00003
83 Torsion 3 2 12 23 168.23803 0.00034
84 Torsion 3 2 12 24 -11.52305 0.00007
85 Torsion 3 4 5 6 -0.50328 0.00001
86 Torsion 3 4 5 8 -179.65061 0.00007
87 Torsion 3 4 13 22 -178.89225 0.00001
88 Torsion 4 3 2 12 -176.19846 0.00025
89 Torsion 4 5 6 14 -176.03701 0.00032
90 Torsion 5 4 3 7 179.29570 -0.00003
91 Torsion 5 4 13 22 1.39728 0.00002
92 Torsion 5 6 1 9 176.94972 -0.00014
93 Torsion 5 6 14 18 -15.09141 0.00039
94 Torsion 5 6 14 19 163.22594 0.00049
95 Torsion 6 1 2 12 178.52076 -0.00006
96 Torsion 6 1 9 10 97.74312 -0.00019
97 Torsion 6 1 9 11 -77.50613 -0.00004
98 Torsion 6 5 4 13 179.19959 0.00000
99 Torsion 7 3 2 12 2.37235 0.00015
100 Torsion 7 3 4 13 -0.42601 -0.00002
101 Torsion 8 5 4 13 0.05226 0.00006
102 Torsion 8 5 6 14 3.13938 0.00026
103 Torsion 9 1 2 12 -1.19968 -0.00015
104 Torsion 9 1 6 14 -3.99812 -0.00027
105 Torsion 10 9 11 20 -177.48819 0.00014
106 Torsion 10 9 11 21 2.63826 -0.00004
107 Torsion 11 9 10 15 -61.70720 -0.00026
108 Torsion 11 9 10 16 179.53406 0.00005
109 Torsion 11 9 10 17 60.46605 0.00003
Restricting large step in mode 1 eval= 1.4D-03 step=-3.1D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.43949E-07
Largest S eigenvalue : 5.07127E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.44D-07 3.86D-07 4.95D-07 1.74D-06 3.44D-06 5.07D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 3615.0
Time prior to 1st pass: 3615.0
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9235341103 -2.44D+03 1.02D-03 4.44D-02 3640.0
d= 0,ls=0.0,diis 2 -1015.9297920038 -6.26D-03 9.51D-05 6.95D-04 3661.5
d= 0,ls=0.0,diis 3 -1015.9298070539 -1.51D-05 6.58D-05 1.00D-03 3683.1
d= 0,ls=0.0,diis 4 -1015.9298738872 -6.68D-05 2.61D-05 3.33D-04 3704.6
d= 0,ls=0.0,diis 5 -1015.9299032227 -2.93D-05 8.59D-06 3.15D-05 3726.2
d= 0,ls=0.0,diis 6 -1015.9299059375 -2.71D-06 4.17D-06 5.67D-06 3747.7
d= 0,ls=0.0,diis 7 -1015.9299064564 -5.19D-07 1.88D-06 1.34D-06 3769.2
Total DFT energy = -1015.929906456416
One electron energy = -4216.436563640211
Coulomb energy = 1904.286936735288
Exchange-Corr. energy = -127.874212947545
Nuclear repulsion energy = 1424.093933396051
Numeric. integr. density = 132.000006726399
Total iterative time = 154.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023433D+01
MO Center= -3.8D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565246 10 C s 225 0.452864 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274443D+00
MO Center= 2.5D+00, -2.8D-02, -9.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.386859 14 N s 433 0.266379 19 O s
404 0.261346 18 O s 349 0.163374 14 N s
437 0.158255 19 O s 408 0.151276 18 O s
Vector 20 Occ=2.000000D+00 E=-1.272399D+00
MO Center= -2.7D+00, 2.4D-01, 5.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.388255 12 N s 530 0.267346 23 O s
559 0.261472 24 O s 291 0.159883 12 N s
534 0.158633 23 O s 563 0.150929 24 O s
Vector 21 Occ=2.000000D+00 E=-1.258926D+00
MO Center= 5.8D-01, 2.0D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.402187 11 N s 491 0.250061 21 O s
462 0.235642 20 O s 262 0.152474 11 N s
Vector 22 Occ=2.000000D+00 E=-1.131137D+00
MO Center= -3.2D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504614 13 O s 320 0.350810 13 O s
312 -0.171412 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101555D+00
MO Center= 2.5D+00, -3.5D-02, -9.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.354508 18 O s 433 -0.350822 19 O s
437 -0.258404 19 O s 408 0.256853 18 O s
347 -0.189142 14 N py
Vector 24 Occ=2.000000D+00 E=-1.099188D+00
MO Center= -2.8D+00, 2.5D-01, 6.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.354542 24 O s 530 -0.350011 23 O s
534 -0.262920 23 O s 563 0.258386 24 O s
289 -0.180551 12 N py
Vector 25 Occ=2.000000D+00 E=-1.075179D+00
MO Center= 6.6D-01, 2.1D+00, 1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350935 21 O s 462 -0.346439 20 O s
466 -0.257719 20 O s 495 0.255056 21 O s
260 0.203693 11 N py
Vector 26 Occ=2.000000D+00 E=-1.017108D+00
MO Center= 8.0D-02, 1.3D+00, 1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400032 9 N s 204 0.249403 9 N s
6 0.172308 1 C s 208 -0.164325 9 N s
462 -0.156892 20 O s
Vector 27 Occ=2.000000D+00 E=-9.416699D-01
MO Center= -1.3D-01, -8.4D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.219049 6 C s 35 0.213691 2 C s
122 0.185052 5 C s 64 0.181040 3 C s
Vector 28 Occ=2.000000D+00 E=-8.745114D-01
MO Center= -1.7D-01, -7.7D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262085 2 C s 151 -0.259769 6 C s
64 0.167576 3 C s 122 -0.159598 5 C s
353 0.157385 14 N s 295 -0.151212 12 N s
Vector 29 Occ=2.000000D+00 E=-8.344202D-01
MO Center= -2.2D-01, -1.3D+00, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278410 4 C s 6 -0.186257 1 C s
64 0.170378 3 C s 122 0.170429 5 C s
Vector 30 Occ=2.000000D+00 E=-7.757235D-01
MO Center= -3.1D-02, 1.4D+00, -1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.260330 10 C s 258 -0.202156 11 N s
203 -0.166137 9 N pz 208 0.166034 9 N s
Vector 31 Occ=2.000000D+00 E=-7.698434D-01
MO Center= -2.3D-01, 6.2D-01, -4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.262373 10 C s 6 -0.222632 1 C s
10 -0.161356 1 C s
Vector 32 Occ=2.000000D+00 E=-7.547811D-01
MO Center= -2.8D-02, -1.5D+00, -3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.282727 5 C s 64 -0.254073 3 C s
345 -0.159778 14 N s
Vector 33 Occ=2.000000D+00 E=-6.991969D-01
MO Center= -4.5D-01, -1.1D+00, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.215166 4 C s 318 0.157037 13 O py
Vector 34 Occ=2.000000D+00 E=-6.505332D-01
MO Center= -2.3D-01, -6.3D-01, -1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.165426 12 N s 151 0.154300 6 C s
Vector 35 Occ=2.000000D+00 E=-6.382088D-01
MO Center= 4.2D-01, -3.1D-01, -3.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218130 14 N s 437 -0.178895 19 O s
408 -0.172992 18 O s 433 -0.167347 19 O s
404 -0.163276 18 O s
Vector 36 Occ=2.000000D+00 E=-6.172488D-01
MO Center= -5.1D-01, -9.5D-01, -1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.239844 1 C py 563 0.180098 24 O s
287 -0.166750 12 N s 559 0.160821 24 O s
534 0.152425 23 O s
Vector 37 Occ=2.000000D+00 E=-5.923671D-01
MO Center= 2.1D-01, -4.2D-01, -2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.223526 9 N s 266 -0.165115 11 N s
348 -0.157842 14 N pz 534 -0.150162 23 O s
Vector 38 Occ=2.000000D+00 E=-5.856311D-01
MO Center= 5.8D-01, 1.2D+00, 8.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.314596 9 N s 466 -0.245123 20 O s
258 0.224082 11 N s 462 -0.224107 20 O s
266 -0.219988 11 N s 495 -0.215298 21 O s
491 -0.192647 21 O s 262 0.155913 11 N s
Vector 39 Occ=2.000000D+00 E=-5.781288D-01
MO Center= 3.0D-01, 1.2D-01, 2.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.144942 9 N s 346 0.141850 14 N px
353 0.136272 14 N s
Vector 40 Occ=2.000000D+00 E=-5.751651D-01
MO Center= -2.1D+00, 8.7D-02, 3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.305256 12 N pz 286 0.200782 12 N pz
294 0.188105 12 N pz 562 0.162197 24 O pz
Vector 41 Occ=2.000000D+00 E=-5.712163D-01
MO Center= 1.7D+00, -1.3D-01, -6.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.253131 14 N pz 266 0.179926 11 N s
344 0.166246 14 N pz 352 0.157417 14 N pz
Vector 42 Occ=2.000000D+00 E=-5.651423D-01
MO Center= 7.8D-01, 9.1D-01, 4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.240872 11 N px 255 0.158813 11 N px
16 -0.151392 1 C py 263 0.151210 11 N px
Vector 43 Occ=2.000000D+00 E=-5.586904D-01
MO Center= -1.7D+00, -8.6D-01, 1.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.236063 24 O s 559 0.199567 24 O s
288 0.183601 12 N px 560 -0.151609 24 O px
Vector 44 Occ=2.000000D+00 E=-5.542298D-01
MO Center= -7.4D-02, 1.7D+00, -1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.185268 21 O s 491 0.155143 21 O s
260 -0.150318 11 N py
Vector 45 Occ=2.000000D+00 E=-5.503030D-01
MO Center= 7.8D-01, 3.8D-02, -4.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.212684 19 O s 347 -0.196033 14 N py
433 0.164421 19 O s 435 0.164884 19 O py
408 -0.163187 18 O s 534 0.151325 23 O s
Vector 46 Occ=2.000000D+00 E=-5.333608D-01
MO Center= -3.8D-02, -2.5D-01, 9.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.141008 11 N s 534 0.137531 23 O s
Vector 47 Occ=2.000000D+00 E=-5.140796D-01
MO Center= -1.2D-01, 5.6D-01, 6.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.182243 20 O s 495 -0.176417 21 O s
260 0.158678 11 N py 493 -0.150512 21 O py
Vector 48 Occ=2.000000D+00 E=-4.858381D-01
MO Center= -4.8D-01, -4.5D-01, -1.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.146360 3 C py 202 -0.135990 9 N py
37 -0.133635 2 C py
Vector 49 Occ=2.000000D+00 E=-4.805982D-01
MO Center= -3.1D-01, -2.3D+00, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.233587 1 C py 319 -0.229994 13 O pz
323 -0.199661 13 O pz 96 -0.197615 4 C pz
266 -0.178049 11 N s 101 0.170686 4 C s
315 -0.156642 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.690681D-01
MO Center= -3.0D-02, -1.1D+00, -3.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.136684 13 O px 65 -0.133165 3 C px
230 -0.131521 10 C px 186 -0.125500 8 H s
Vector 51 Occ=2.000000D+00 E=-4.562069D-01
MO Center= -2.4D-01, 1.2D+00, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.216713 10 C px 226 0.153482 10 C px
370 -0.152462 15 H s
Vector 52 Occ=2.000000D+00 E=-4.434221D-01
MO Center= -3.8D-01, 1.8D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.223381 16 H s 231 -0.220651 10 C py
266 -0.198273 11 N s 227 -0.157934 10 C py
379 0.152916 16 H s
Vector 53 Occ=2.000000D+00 E=-4.351295D-01
MO Center= -4.1D-01, -3.1D+00, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.251011 13 O px 320 -0.217100 13 O s
321 0.198331 13 O px 98 -0.176515 4 C px
313 0.175950 13 O px 94 -0.169465 4 C px
Vector 54 Occ=2.000000D+00 E=-4.132223D-01
MO Center= -2.3D-01, -1.3D+00, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.254269 11 N s 319 -0.225564 13 O pz
16 -0.214314 1 C py 323 -0.200851 13 O pz
9 0.166027 1 C pz 101 -0.159939 4 C s
154 0.155892 6 C pz 315 -0.154019 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.594659D-01
MO Center= 2.4D-01, -1.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.189632 18 O px 409 0.167146 18 O px
434 0.155686 19 O px 155 0.151641 6 C s
Vector 56 Occ=2.000000D+00 E=-3.569593D-01
MO Center= 1.9D+00, 2.1D-01, -7.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.285068 19 O pz 440 0.261483 19 O pz
407 -0.249907 18 O pz 411 -0.225740 18 O pz
353 0.208557 14 N s 432 0.196383 19 O pz
266 0.184992 11 N s 403 -0.171562 18 O pz
155 -0.151967 6 C s
Vector 57 Occ=2.000000D+00 E=-3.538405D-01
MO Center= -2.6D+00, 3.7D-01, 5.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.306141 23 O pz 537 0.279006 23 O pz
266 -0.243824 11 N s 562 -0.244495 24 O pz
566 -0.221013 24 O pz 529 0.210849 23 O pz
16 0.176449 1 C py 558 -0.167689 24 O pz
101 0.153589 4 C s
Vector 58 Occ=2.000000D+00 E=-3.534373D-01
MO Center= 7.2D-02, 3.8D-01, -2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.203671 6 C px 531 -0.199326 23 O px
535 -0.188430 23 O px 434 -0.181776 19 O px
438 -0.167976 19 O px 407 0.164091 18 O pz
411 0.151356 18 O pz
Vector 59 Occ=2.000000D+00 E=-3.462653D-01
MO Center= 4.0D-01, 1.3D-01, -1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.212042 19 O px 438 0.202827 19 O px
353 0.175159 14 N s 406 -0.150216 18 O py
Vector 60 Occ=2.000000D+00 E=-3.414863D-01
MO Center= 5.7D-01, 1.8D+00, 1.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.388760 9 N s 16 -0.253271 1 C py
494 0.244363 21 O pz 498 0.222620 21 O pz
465 0.184606 20 O pz 490 0.171482 21 O pz
101 -0.169921 4 C s 204 0.158609 9 N s
469 0.158868 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.356534D-01
MO Center= -1.0D+00, -7.9D-02, 6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.253812 24 O py 565 0.229816 24 O py
531 0.177860 23 O px 557 0.177203 24 O py
406 -0.173691 18 O py 535 0.168150 23 O px
16 0.163003 1 C py 410 -0.157791 18 O py
Vector 62 Occ=2.000000D+00 E=-3.305986D-01
MO Center= 1.0D-01, -2.3D-01, -4.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.156135 19 O px 438 0.150366 19 O px
Vector 63 Occ=2.000000D+00 E=-3.243865D-01
MO Center= 7.0D-01, 1.7D+00, 1.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
492 0.268602 21 O px 463 -0.263575 20 O px
496 0.243219 21 O px 467 -0.240932 20 O px
488 0.184802 21 O px 459 -0.181611 20 O px
Vector 64 Occ=2.000000D+00 E=-3.162489D-01
MO Center= 3.3D-01, 4.1D-01, 8.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.218097 20 O py 468 0.194193 20 O py
494 -0.192395 21 O pz 266 -0.189385 11 N s
10 0.187403 1 C s 498 -0.180481 21 O pz
460 0.153182 20 O py
Vector 65 Occ=2.000000D+00 E=-2.944309D-01
MO Center= 6.1D-02, 7.0D-01, 3.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.212056 9 N px 205 0.202450 9 N px
494 0.177253 21 O pz 498 0.168358 21 O pz
Vector 66 Occ=2.000000D+00 E=-2.882117D-01
MO Center= 2.0D-03, 4.7D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.233418 9 N px 205 0.234071 9 N px
197 0.157056 9 N px
Vector 67 Occ=0.000000D+00 E=-1.372220D-01
MO Center= 6.6D-02, -6.8D-01, -3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.210906 14 N pz 71 0.208561 3 C pz
129 -0.205031 5 C pz 348 0.184286 14 N pz
294 -0.176357 12 N pz 67 0.169334 3 C pz
440 -0.168322 19 O pz 133 -0.164500 5 C pz
125 -0.163321 5 C pz 411 -0.157295 18 O pz
Vector 68 Occ=0.000000D+00 E=-1.297514D-01
MO Center= -3.7D-01, -2.8D-02, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.243952 1 C pz 266 -0.237767 11 N s
294 -0.232824 12 N pz 16 0.231653 1 C py
352 -0.209186 14 N pz 290 -0.204581 12 N pz
566 0.185066 24 O pz 348 -0.183736 14 N pz
9 0.180741 1 C pz 537 0.176977 23 O pz
Vector 69 Occ=0.000000D+00 E=-6.405620D-02
MO Center= 4.5D-01, 1.4D+00, 8.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.468582 14 N s 263 0.374936 11 N px
16 -0.340116 1 C py 259 0.320689 11 N px
17 0.315595 1 C pz 101 -0.249185 4 C s
496 -0.231911 21 O px 467 -0.223521 20 O px
255 0.214920 11 N px 295 -0.198251 12 N s
Vector 70 Occ=0.000000D+00 E=-5.604715D-02
MO Center= 3.3D-02, -6.3D-01, -4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.552233 11 N s 100 -0.357893 4 C pz
17 -0.289549 1 C pz 104 -0.247134 4 C pz
96 -0.244421 4 C pz 237 -0.230676 10 C s
13 -0.222289 1 C pz 16 0.190161 1 C py
133 0.190483 5 C pz 499 -0.190652 21 O s
Vector 71 Occ=0.000000D+00 E=-4.528624D-02
MO Center= -3.1D-01, -7.6D-01, -2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.494949 6 C pz 133 -0.441111 5 C pz
46 -0.355072 2 C pz 42 -0.313157 2 C pz
158 0.299750 6 C pz 75 0.258989 3 C pz
129 -0.252473 5 C pz 294 0.249469 12 N pz
71 0.215858 3 C pz 352 -0.213012 14 N pz
Vector 72 Occ=0.000000D+00 E=-4.048956D-02
MO Center= 9.3D-01, -4.5D+00, -7.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.215503 8 H s 518 1.069495 22 H s
131 -0.811401 5 C px 517 0.644947 22 H s
160 0.567828 6 C px 103 0.496984 4 C py
295 -0.494457 12 N s 178 0.462879 7 H s
97 -0.437087 4 C s 130 -0.412504 5 C s
Vector 73 Occ=0.000000D+00 E=-1.447360D-02
MO Center= -9.7D-01, 3.1D-01, -2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.958672 10 C s 382 -2.337031 16 H s
353 1.342392 14 N s 178 -1.210854 7 H s
233 1.086653 10 C s 208 -1.014354 9 N s
73 -0.946415 3 C px 74 -0.880735 3 C py
44 0.855848 2 C px 160 -0.782482 6 C px
Vector 74 Occ=0.000000D+00 E= 3.217491D-03
MO Center= 3.9D-01, -1.2D+00, -9.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.121450 8 H s 178 -2.569528 7 H s
73 -2.473718 3 C px 131 -2.469060 5 C px
16 -2.339894 1 C py 237 -2.347351 10 C s
208 1.429828 9 N s 101 -1.402766 4 C s
15 -1.334687 1 C px 74 -1.330734 3 C py
Vector 75 Occ=0.000000D+00 E= 6.306083D-03
MO Center= -2.2D+00, -1.7D+00, 5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.014472 7 H s 73 2.882016 3 C px
44 -1.545778 2 C px 15 1.487374 1 C px
131 1.437452 5 C px 72 -1.397940 3 C s
353 1.345288 14 N s 160 -1.281973 6 C px
74 1.088597 3 C py 188 -1.016285 8 H s
Vector 76 Occ=0.000000D+00 E= 1.186186D-02
MO Center= 5.1D-01, -2.3D-01, -1.3D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.460700 10 C s 188 3.796310 8 H s
131 -2.827099 5 C px 160 2.396762 6 C px
518 -1.529677 22 H s 103 -1.454138 4 C py
353 -1.368152 14 N s 15 -1.326397 1 C px
372 -1.274333 15 H s 132 1.241267 5 C py
Vector 77 Occ=0.000000D+00 E= 2.714771D-02
MO Center= -1.4D-01, 6.4D-01, -3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.181968 16 H s 295 2.878614 12 N s
208 -2.496900 9 N s 17 1.990063 1 C pz
372 -1.846292 15 H s 15 1.623071 1 C px
392 -1.556988 17 H s 46 -1.533893 2 C pz
237 1.517762 10 C s 160 -1.452492 6 C px
Vector 78 Occ=0.000000D+00 E= 3.285492D-02
MO Center= -3.3D-01, 5.4D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.617249 2 C px 295 2.893851 12 N s
353 -2.821686 14 N s 392 2.625636 17 H s
160 2.380129 6 C px 16 1.827847 1 C py
178 1.674924 7 H s 45 -1.603113 2 C py
372 -1.401640 15 H s 188 -1.343074 8 H s
Vector 79 Occ=0.000000D+00 E= 3.926877D-02
MO Center= -4.5D-01, -3.1D-01, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.391285 15 H s 133 -1.316930 5 C pz
382 -1.301087 16 H s 162 1.274732 6 C pz
392 -1.175659 17 H s 237 1.027854 10 C s
295 -1.003590 12 N s 238 0.885661 10 C px
499 -0.780280 21 O s 239 -0.769341 10 C py
Vector 80 Occ=0.000000D+00 E= 4.978814D-02
MO Center= -2.2D-01, 4.2D-01, -7.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.920238 4 C py 237 3.464592 10 C s
44 -2.984955 2 C px 132 -2.520505 5 C py
372 -2.526156 15 H s 101 -2.150460 4 C s
392 2.141817 17 H s 518 2.074044 22 H s
16 -2.026979 1 C py 188 -1.925432 8 H s
Vector 81 Occ=0.000000D+00 E= 5.570992D-02
MO Center= 2.1D-01, -2.3D+00, -5.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.277479 8 H s 178 3.010740 7 H s
16 2.661890 1 C py 132 2.514448 5 C py
159 -2.488136 6 C s 103 2.061214 4 C py
43 -2.029284 2 C s 130 -1.881108 5 C s
72 -1.809849 3 C s 324 1.772450 13 O s
Vector 82 Occ=0.000000D+00 E= 5.755167D-02
MO Center= 2.2D-01, -3.9D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.980678 6 C px 237 3.916106 10 C s
16 -3.846826 1 C py 392 -2.862573 17 H s
15 -2.844065 1 C px 188 -2.463332 8 H s
74 -2.332235 3 C py 208 2.301083 9 N s
101 -2.241984 4 C s 162 -2.242024 6 C pz
Vector 83 Occ=0.000000D+00 E= 6.802538D-02
MO Center= -6.4D-01, -1.2D+00, 1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.021935 1 C py 237 -3.711692 10 C s
295 -3.615003 12 N s 103 2.704041 4 C py
101 2.593897 4 C s 132 2.542117 5 C py
266 -2.375491 11 N s 46 2.337187 2 C pz
162 2.070263 6 C pz 518 2.050749 22 H s
Vector 84 Occ=0.000000D+00 E= 6.893861D-02
MO Center= 1.6D-02, -1.5D+00, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.185672 1 C py 132 2.478440 5 C py
15 -1.953223 1 C px 382 1.616439 16 H s
161 -1.562531 6 C py 372 -1.559666 15 H s
75 -1.526924 3 C pz 353 1.463645 14 N s
160 1.362900 6 C px 101 1.351958 4 C s
Vector 85 Occ=0.000000D+00 E= 7.594643D-02
MO Center= 2.8D-01, -6.8D-01, -5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.502216 8 H s 132 3.257159 5 C py
382 -2.556462 16 H s 266 -2.539399 11 N s
295 -2.413897 12 N s 44 -2.291335 2 C px
161 -2.221733 6 C py 392 2.148139 17 H s
470 2.052294 20 O s 160 -1.888645 6 C px
Vector 86 Occ=0.000000D+00 E= 8.229550D-02
MO Center= -2.0D-01, -1.9D-01, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.614904 1 C py 160 -3.604610 6 C px
208 -2.847230 9 N s 210 2.775831 9 N py
353 2.625986 14 N s 103 2.516327 4 C py
101 2.219010 4 C s 73 -2.125161 3 C px
162 2.091749 6 C pz 178 -1.946186 7 H s
Vector 87 Occ=0.000000D+00 E= 8.882029D-02
MO Center= -3.3D-01, -1.6D+00, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.296888 14 N s 295 -4.516849 12 N s
103 -3.675280 4 C py 567 3.151290 24 O s
208 2.724379 9 N s 162 2.609142 6 C pz
441 -2.592334 19 O s 102 -2.456303 4 C px
160 -2.368752 6 C px 161 -1.852850 6 C py
Vector 88 Occ=0.000000D+00 E= 9.088658D-02
MO Center= -4.5D-01, -1.2D+00, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.204292 10 C s 16 -8.165093 1 C py
266 5.294901 11 N s 101 -4.776515 4 C s
353 3.234633 14 N s 103 -3.063883 4 C py
208 -2.892547 9 N s 104 2.678931 4 C pz
178 -2.460396 7 H s 239 -2.208802 10 C py
Vector 89 Occ=0.000000D+00 E= 9.512032D-02
MO Center= 1.4D-01, -3.0D-01, -8.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.043326 8 H s 208 6.115201 9 N s
131 -5.426782 5 C px 103 -5.395316 4 C py
266 5.421093 11 N s 16 -4.709634 1 C py
382 3.888062 16 H s 14 -3.349969 1 C s
101 -3.316878 4 C s 237 -3.082264 10 C s
Vector 90 Occ=0.000000D+00 E= 9.767967D-02
MO Center= -1.1D+00, -7.1D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.817160 10 C s 16 -6.230131 1 C py
15 -6.008123 1 C px 73 -5.856308 3 C px
178 -5.795870 7 H s 74 -4.586766 3 C py
382 -3.998509 16 H s 131 -3.955725 5 C px
44 3.688579 2 C px 160 3.653879 6 C px
Vector 91 Occ=0.000000D+00 E= 1.047705D-01
MO Center= 1.5D-01, -4.0D-01, -8.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.715636 14 N s 412 -5.090348 18 O s
295 -4.525275 12 N s 237 2.973390 10 C s
392 -2.643202 17 H s 355 -2.623931 14 N py
46 2.547115 2 C pz 160 -2.367034 6 C px
238 2.347438 10 C px 372 1.979479 15 H s
Vector 92 Occ=0.000000D+00 E= 1.063893D-01
MO Center= 2.7D-01, -5.5D-01, -6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.159134 11 N s 16 -5.912949 1 C py
131 5.107395 5 C px 73 4.895915 3 C px
188 -4.663798 8 H s 101 -4.574023 4 C s
102 -3.322346 4 C px 178 3.264565 7 H s
44 -2.951417 2 C px 132 -2.958964 5 C py
Vector 93 Occ=0.000000D+00 E= 1.099053D-01
MO Center= -1.4D+00, -6.2D-01, -8.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.582901 10 C s 16 7.212625 1 C py
178 6.457076 7 H s 73 5.393399 3 C px
74 5.412773 3 C py 208 -4.921216 9 N s
295 4.556012 12 N s 266 -3.654063 11 N s
101 3.592628 4 C s 103 -3.475236 4 C py
Vector 94 Occ=0.000000D+00 E= 1.169365D-01
MO Center= -1.0D-01, -1.2D-01, 8.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.222480 9 N s 131 4.808503 5 C px
268 4.567816 11 N py 188 -4.442372 8 H s
266 -4.354853 11 N s 499 -4.246161 21 O s
14 3.751523 1 C s 160 -3.699712 6 C px
101 3.350417 4 C s 130 2.805345 5 C s
Vector 95 Occ=0.000000D+00 E= 1.188087D-01
MO Center= -1.6D-01, 6.2D-01, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.881720 10 C s 131 -4.181981 5 C px
188 4.004171 8 H s 295 -3.476820 12 N s
211 2.806902 9 N pz 382 -2.813453 16 H s
17 2.582849 1 C pz 266 -2.552932 11 N s
16 2.375737 1 C py 392 -2.295184 17 H s
Vector 96 Occ=0.000000D+00 E= 1.252431D-01
MO Center= 4.8D-01, -1.8D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.030628 11 N s 268 -5.499440 11 N py
353 -4.495838 14 N s 470 -4.443029 20 O s
208 -3.906322 9 N s 16 -3.808463 1 C py
499 3.365280 21 O s 211 -3.326635 9 N pz
101 -3.055427 4 C s 45 2.332548 2 C py
Vector 97 Occ=0.000000D+00 E= 1.303803D-01
MO Center= -2.6D-01, 1.8D+00, -7.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.426248 11 N s 237 10.526599 10 C s
208 -8.923410 9 N s 16 -8.078904 1 C py
382 6.666793 16 H s 101 -5.993930 4 C s
210 -5.093111 9 N py 372 -4.681989 15 H s
211 -4.551798 9 N pz 269 -4.494938 11 N pz
Vector 98 Occ=0.000000D+00 E= 1.359282D-01
MO Center= -4.7D-01, -7.6D-02, -4.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.022849 1 C py 160 -5.892854 6 C px
101 4.843172 4 C s 392 -4.313212 17 H s
15 4.038050 1 C px 178 -4.029005 7 H s
162 3.537275 6 C pz 238 3.277253 10 C px
295 3.138075 12 N s 372 3.015850 15 H s
Vector 99 Occ=0.000000D+00 E= 1.388308D-01
MO Center= -3.1D-01, 6.7D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.309592 1 C py 101 11.604701 4 C s
237 -10.304515 10 C s 160 -9.466079 6 C px
266 -8.084932 11 N s 15 7.031602 1 C px
74 4.996480 3 C py 131 4.981612 5 C px
46 -4.905945 2 C pz 43 -4.406584 2 C s
Vector 100 Occ=0.000000D+00 E= 1.408055D-01
MO Center= -1.1D+00, -1.0D+00, -7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.829045 1 C py 44 12.514713 2 C px
295 9.819975 12 N s 101 9.693224 4 C s
73 -7.716815 3 C px 132 7.687730 5 C py
567 -6.528121 24 O s 208 -6.406764 9 N s
15 -5.133651 1 C px 159 -5.113320 6 C s
Vector 101 Occ=0.000000D+00 E= 1.445062D-01
MO Center= -1.7D-01, 2.0D-01, -6.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.473516 1 C py 208 -13.521483 9 N s
101 10.382715 4 C s 160 -9.668918 6 C px
237 -8.877472 10 C s 162 7.875918 6 C pz
353 7.146276 14 N s 74 6.953223 3 C py
15 6.181829 1 C px 17 -5.648714 1 C pz
Vector 102 Occ=0.000000D+00 E= 1.486474D-01
MO Center= -2.2D-01, 6.2D-02, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.980364 1 C py 44 7.969959 2 C px
15 -7.270706 1 C px 237 -5.958068 10 C s
295 5.574475 12 N s 132 5.415402 5 C py
160 5.233242 6 C px 101 5.077754 4 C s
538 -4.773593 23 O s 73 -4.697736 3 C px
Vector 103 Occ=0.000000D+00 E= 1.517638D-01
MO Center= -3.0D-01, -2.1D-01, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.844245 2 C pz 131 -4.754747 5 C px
17 -4.629808 1 C pz 188 4.622151 8 H s
15 -4.058206 1 C px 353 -4.017092 14 N s
160 3.992770 6 C px 567 -3.658871 24 O s
412 3.586476 18 O s 296 -3.151192 12 N px
Vector 104 Occ=0.000000D+00 E= 1.567287D-01
MO Center= 6.2D-01, 4.1D-02, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.298700 14 N s 266 10.723958 11 N s
103 6.084066 4 C py 208 -6.037091 9 N s
160 -5.991070 6 C px 74 -5.443217 3 C py
499 -5.024746 21 O s 237 -4.881142 10 C s
470 4.868963 20 O s 101 -4.387006 4 C s
Vector 105 Occ=0.000000D+00 E= 1.627703D-01
MO Center= 5.5D-01, 7.9D-01, -9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.994906 14 N s 295 -8.228364 12 N s
392 -5.902474 17 H s 44 -5.779610 2 C px
45 5.296110 2 C py 266 4.614311 11 N s
441 -4.110559 19 O s 16 -4.033494 1 C py
17 3.732792 1 C pz 132 -3.533669 5 C py
Vector 106 Occ=0.000000D+00 E= 1.666984D-01
MO Center= -7.5D-01, -3.0D-01, 1.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.586165 12 N s 103 6.702949 4 C py
412 -5.728606 18 O s 237 5.520306 10 C s
567 -5.519251 24 O s 74 -4.983030 3 C py
353 4.779754 14 N s 132 -4.615800 5 C py
355 -4.426150 14 N py 44 4.073586 2 C px
Vector 107 Occ=0.000000D+00 E= 1.700002D-01
MO Center= -1.8D-02, 6.8D-01, -3.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.880795 9 N s 266 -10.644111 11 N s
353 7.583509 14 N s 17 -5.860055 1 C pz
46 5.775240 2 C pz 269 5.388035 11 N pz
237 4.877345 10 C s 470 -4.513325 20 O s
211 4.443054 9 N pz 161 -4.083675 6 C py
Vector 108 Occ=0.000000D+00 E= 1.721692D-01
MO Center= -2.2D-01, 2.7D-01, 6.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.552908 14 N s 16 11.736196 1 C py
160 -10.718979 6 C px 208 -7.319628 9 N s
101 6.705303 4 C s 441 -6.316376 19 O s
237 -5.877824 10 C s 132 5.165865 5 C py
161 -4.678439 6 C py 17 4.530865 1 C pz
Vector 109 Occ=0.000000D+00 E= 1.788205D-01
MO Center= 2.7D-02, -1.6D+00, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.222235 12 N s 103 -10.920433 4 C py
74 10.449249 3 C py 45 -8.636050 2 C py
208 -7.355792 9 N s 266 7.089523 11 N s
132 6.862462 5 C py 16 6.097327 1 C py
44 5.969518 2 C px 188 5.787815 8 H s
Vector 110 Occ=0.000000D+00 E= 1.849516D-01
MO Center= -2.8D-01, -3.6D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.803609 1 C px 16 12.569238 1 C py
160 -12.629943 6 C px 44 -10.679575 2 C px
208 -10.169289 9 N s 295 -9.843210 12 N s
101 8.033560 4 C s 17 6.027366 1 C pz
355 -5.543730 14 N py 567 4.834424 24 O s
Vector 111 Occ=0.000000D+00 E= 1.875435D-01
MO Center= -1.1D-01, -2.0D-01, -2.0D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.949123 12 N s 44 14.606562 2 C px
353 -10.254053 14 N s 46 -9.336052 2 C pz
160 9.265220 6 C px 17 8.137961 1 C pz
162 -7.177971 6 C pz 45 -6.465723 2 C py
538 -5.801219 23 O s 567 -4.428862 24 O s
Vector 112 Occ=0.000000D+00 E= 1.891588D-01
MO Center= 4.2D-01, -4.1D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.854133 19 O s 355 -8.905870 14 N py
208 -8.043860 9 N s 162 -6.695869 6 C pz
161 6.216191 6 C py 412 -6.095475 18 O s
132 -5.878314 5 C py 266 5.846477 11 N s
538 5.667907 23 O s 353 -5.554173 14 N s
Vector 113 Occ=0.000000D+00 E= 1.975321D-01
MO Center= -1.0D-01, 6.1D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.493978 11 N s 16 -16.284713 1 C py
237 15.489815 10 C s 208 -12.838997 9 N s
101 -11.525705 4 C s 268 -6.233756 11 N py
132 -5.451817 5 C py 44 -5.256805 2 C px
295 -4.879043 12 N s 239 -4.844883 10 C py
Vector 114 Occ=0.000000D+00 E= 2.073956D-01
MO Center= -8.2D-01, -1.1D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.320309 6 C px 266 5.612320 11 N s
353 -5.099786 14 N s 15 -4.813462 1 C px
567 -4.755341 24 O s 538 4.687139 23 O s
297 -4.184614 12 N py 208 -3.158625 9 N s
44 3.017781 2 C px 392 2.967083 17 H s
Vector 115 Occ=0.000000D+00 E= 2.080516D-01
MO Center= -4.7D-04, -7.1D-01, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.690350 14 N s 160 -11.711492 6 C px
16 7.734042 1 C py 15 5.915495 1 C px
74 5.440983 3 C py 162 5.348179 6 C pz
412 -5.170854 18 O s 103 -4.634840 4 C py
101 4.551641 4 C s 297 4.554238 12 N py
Vector 116 Occ=0.000000D+00 E= 2.158525D-01
MO Center= 5.6D-01, -3.9D-01, 2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.599231 1 C py 353 -16.123480 14 N s
101 13.512798 4 C s 295 -11.030053 12 N s
237 -10.228446 10 C s 266 -9.477554 11 N s
208 -7.858769 9 N s 160 7.558035 6 C px
268 7.432315 11 N py 72 7.179807 3 C s
Vector 117 Occ=0.000000D+00 E= 2.206694D-01
MO Center= 5.2D-01, -4.5D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.691630 1 C pz 46 -6.377438 2 C pz
188 -5.630713 8 H s 131 5.185364 5 C px
161 -3.864286 6 C py 162 -3.690174 6 C pz
237 3.588458 10 C s 297 -3.334423 12 N py
567 -2.762654 24 O s 187 -2.683451 8 H s
Vector 118 Occ=0.000000D+00 E= 2.235046D-01
MO Center= 6.6D-01, -4.7D-02, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.740858 2 C px 295 11.388707 12 N s
16 9.644341 1 C py 266 -8.024270 11 N s
101 6.547206 4 C s 45 -6.058651 2 C py
160 6.041867 6 C px 412 5.297855 18 O s
15 -5.019733 1 C px 355 4.705891 14 N py
Vector 119 Occ=0.000000D+00 E= 2.293800D-01
MO Center= -7.6D-01, -4.2D-01, -8.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.236417 14 N s 160 -9.115617 6 C px
237 7.606073 10 C s 161 -6.830041 6 C py
44 -5.850003 2 C px 208 5.415861 9 N s
16 -5.119353 1 C py 15 4.827112 1 C px
46 4.794428 2 C pz 178 -4.815545 7 H s
Vector 120 Occ=0.000000D+00 E= 2.349020D-01
MO Center= 9.3D-02, -3.2D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.113815 1 C py 17 -11.268130 1 C pz
266 -11.299267 11 N s 353 10.170980 14 N s
44 8.931681 2 C px 101 8.274152 4 C s
162 7.994059 6 C pz 159 -7.892690 6 C s
295 7.851022 12 N s 46 7.218962 2 C pz
Vector 121 Occ=0.000000D+00 E= 2.369548D-01
MO Center= -5.0D-01, 4.9D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.838674 6 C px 16 -7.485877 1 C py
295 -6.453169 12 N s 353 -5.845431 14 N s
15 -4.702186 1 C px 101 -3.950331 4 C s
43 3.846108 2 C s 45 3.858647 2 C py
131 -3.670502 5 C px 297 -3.483609 12 N py
Vector 122 Occ=0.000000D+00 E= 2.444898D-01
MO Center= -4.6D-01, -1.6D+00, 1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 8.306064 2 C py 103 7.966563 4 C py
16 7.503350 1 C py 74 -6.803164 3 C py
237 -5.863004 10 C s 297 -4.740921 12 N py
132 4.090943 5 C py 188 4.089495 8 H s
131 -4.049335 5 C px 208 -3.896549 9 N s
Vector 123 Occ=0.000000D+00 E= 2.453272D-01
MO Center= -9.0D-01, 3.5D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.178741 1 C px 44 -10.715432 2 C px
160 -7.561816 6 C px 161 6.746647 6 C py
237 -6.435716 10 C s 295 -6.285517 12 N s
73 5.853975 3 C px 16 5.722877 1 C py
353 -5.506699 14 N s 45 5.296888 2 C py
Vector 124 Occ=0.000000D+00 E= 2.540836D-01
MO Center= -2.6D-01, -8.3D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.189425 1 C py 295 11.301426 12 N s
45 -9.297156 2 C py 160 -8.514140 6 C px
131 8.361454 5 C px 101 8.181242 4 C s
74 7.925371 3 C py 103 -7.885782 4 C py
162 6.906156 6 C pz 208 -5.919095 9 N s
Vector 125 Occ=0.000000D+00 E= 2.588520D-01
MO Center= -7.6D-02, 3.4D-01, 7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.920886 10 C s 16 -11.026490 1 C py
101 -7.933398 4 C s 74 -5.841865 3 C py
208 5.665026 9 N s 44 -5.603562 2 C px
103 4.617846 4 C py 131 -4.600972 5 C px
14 -4.350310 1 C s 72 -4.243880 3 C s
Vector 126 Occ=0.000000D+00 E= 2.629229D-01
MO Center= 1.6D-02, -1.0D+00, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.599978 1 C py 17 14.390062 1 C pz
266 -11.013715 11 N s 132 10.102178 5 C py
101 9.693706 4 C s 74 8.602467 3 C py
46 -7.731814 2 C pz 162 -7.017305 6 C pz
160 -6.313704 6 C px 43 -5.677915 2 C s
Vector 127 Occ=0.000000D+00 E= 2.644267D-01
MO Center= -2.9D-01, 4.7D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.864277 1 C py 237 -20.429853 10 C s
101 14.860256 4 C s 266 -10.029654 11 N s
132 8.726502 5 C py 210 6.957040 9 N py
72 6.560565 3 C s 73 -5.284151 3 C px
14 5.248035 1 C s 74 4.790037 3 C py
Vector 128 Occ=0.000000D+00 E= 2.707228D-01
MO Center= -1.7D-01, -5.8D-02, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.571535 1 C pz 46 -14.894333 2 C pz
208 -12.225131 9 N s 162 -11.759990 6 C pz
16 9.763561 1 C py 211 -9.005886 9 N pz
295 7.856017 12 N s 75 5.945424 3 C pz
160 -5.284185 6 C px 101 5.164280 4 C s
Vector 129 Occ=0.000000D+00 E= 2.751663D-01
MO Center= 1.5D-01, -7.3D-02, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.644979 1 C px 266 -8.693100 11 N s
237 -7.907329 10 C s 353 -6.624001 14 N s
17 5.701952 1 C pz 161 5.217774 6 C py
131 4.585145 5 C px 208 4.467500 9 N s
44 -4.293267 2 C px 160 -4.200250 6 C px
Vector 130 Occ=0.000000D+00 E= 2.778281D-01
MO Center= -1.7D-01, -1.2D+00, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.530098 5 C py 74 6.369002 3 C py
297 6.270908 12 N py 16 5.919092 1 C py
45 -5.676213 2 C py 237 5.639455 10 C s
15 5.563902 1 C px 353 -4.743936 14 N s
538 -4.719275 23 O s 161 -4.346222 6 C py
Vector 131 Occ=0.000000D+00 E= 2.822871D-01
MO Center= -3.0D-01, 7.2D-01, 8.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 29.599847 9 N s 16 -21.705499 1 C py
101 -11.426376 4 C s 233 -8.358717 10 C s
237 -6.489897 10 C s 162 -5.999861 6 C pz
160 4.150208 6 C px 297 4.142879 12 N py
130 -4.034160 5 C s 72 -3.963821 3 C s
Vector 132 Occ=0.000000D+00 E= 2.862498D-01
MO Center= 9.3D-01, -5.6D-01, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 18.525901 14 N s 161 -14.822068 6 C py
208 13.814798 9 N s 15 -11.770010 1 C px
355 10.983305 14 N py 441 -9.842925 19 O s
354 -6.835416 14 N px 295 -6.435019 12 N s
132 6.126368 5 C py 16 -6.063911 1 C py
Vector 133 Occ=0.000000D+00 E= 2.918172D-01
MO Center= -7.9D-01, -3.5D-01, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.796177 1 C py 15 14.706791 1 C px
160 -13.105498 6 C px 101 9.368231 4 C s
295 9.274698 12 N s 131 9.215080 5 C px
43 -7.993805 2 C s 237 -8.025682 10 C s
208 -7.667705 9 N s 73 6.258998 3 C px
Vector 134 Occ=0.000000D+00 E= 2.965818D-01
MO Center= 2.8D-01, -1.8D+00, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.845639 11 N s 208 -12.496098 9 N s
131 10.895512 5 C px 132 -10.127611 5 C py
188 -9.544854 8 H s 73 8.906603 3 C px
16 -7.901009 1 C py 102 -7.831006 4 C px
159 5.733524 6 C s 43 5.635335 2 C s
Vector 135 Occ=0.000000D+00 E= 2.968141D-01
MO Center= -5.5D-01, -2.1D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.201724 9 N s 266 -12.440417 11 N s
73 11.183248 3 C px 178 7.410019 7 H s
16 -6.166346 1 C py 15 5.799096 1 C px
353 -4.805452 14 N s 161 4.777739 6 C py
44 -4.630110 2 C px 269 3.914491 11 N pz
Vector 136 Occ=0.000000D+00 E= 3.023973D-01
MO Center= 2.8D-01, -1.4D+00, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 8.953235 13 O s 15 -6.612933 1 C px
45 5.572550 2 C py 297 -5.415989 12 N py
296 -4.599912 12 N px 266 4.103229 11 N s
210 -4.047521 9 N py 295 -4.045748 12 N s
517 -3.967755 22 H s 567 -3.810748 24 O s
Vector 137 Occ=0.000000D+00 E= 3.071555D-01
MO Center= -2.8D-01, 1.5D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.762711 9 N s 16 -20.279821 1 C py
44 -11.289540 2 C px 101 -8.963649 4 C s
132 -8.021155 5 C py 295 -7.614000 12 N s
266 -7.461927 11 N s 159 6.349402 6 C s
353 -5.978790 14 N s 268 5.722377 11 N py
Vector 138 Occ=0.000000D+00 E= 3.171264D-01
MO Center= 2.9D-01, 6.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.728301 9 N s 355 7.941599 14 N py
269 7.525931 11 N pz 16 -7.186952 1 C py
161 -7.160391 6 C py 160 6.348677 6 C px
15 -6.060544 1 C px 17 -5.439364 1 C pz
46 5.283608 2 C pz 266 -5.239412 11 N s
Vector 139 Occ=0.000000D+00 E= 3.198306D-01
MO Center= -3.8D-01, -2.6D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.603577 11 N s 295 9.267684 12 N s
45 -8.838765 2 C py 74 8.832816 3 C py
15 8.453371 1 C px 296 8.148044 12 N px
353 8.149355 14 N s 73 8.047784 3 C px
355 -7.810310 14 N py 297 6.905241 12 N py
Vector 140 Occ=0.000000D+00 E= 3.251515D-01
MO Center= -9.9D-01, 3.7D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.176858 1 C py 160 -14.171470 6 C px
15 13.719673 1 C px 101 12.414667 4 C s
266 -12.054218 11 N s 237 -8.461532 10 C s
208 -8.418609 9 N s 354 7.578408 14 N px
45 7.421171 2 C py 131 7.376838 5 C px
Vector 141 Occ=0.000000D+00 E= 3.267195D-01
MO Center= 8.0D-01, 6.2D-01, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 30.206930 11 N s 16 -17.320166 1 C py
101 -13.898760 4 C s 211 -11.328099 9 N pz
160 9.000959 6 C px 162 -6.927192 6 C pz
268 -6.775303 11 N py 237 6.003003 10 C s
269 -6.031988 11 N pz 131 -5.802795 5 C px
Vector 142 Occ=0.000000D+00 E= 3.321146D-01
MO Center= -1.3D-01, 4.5D-02, -5.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.606226 11 N s 16 -37.969539 1 C py
101 -26.826110 4 C s 211 -13.064799 9 N pz
44 -11.257381 2 C px 14 -10.405555 1 C s
160 9.498840 6 C px 132 -9.245964 5 C py
72 -9.002595 3 C s 297 8.498403 12 N py
Vector 143 Occ=0.000000D+00 E= 3.350564D-01
MO Center= 4.8D-01, 6.9D-01, 2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.016563 10 C s 210 -9.395835 9 N py
208 9.222386 9 N s 295 -6.867094 12 N s
161 -5.221614 6 C py 44 -5.025832 2 C px
16 -4.950718 1 C py 160 4.721337 6 C px
101 -4.272350 4 C s 45 -4.099070 2 C py
Vector 144 Occ=0.000000D+00 E= 3.356413D-01
MO Center= 2.4D-01, 8.8D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.798510 11 N s 210 -13.047997 9 N py
44 -8.104133 2 C px 295 -8.066797 12 N s
208 -7.149341 9 N s 269 -6.161034 11 N pz
15 5.675776 1 C px 354 5.526026 14 N px
10 -5.246052 1 C s 160 -5.132000 6 C px
Vector 145 Occ=0.000000D+00 E= 3.465515D-01
MO Center= -5.0D-01, -1.4D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.895738 6 C px 16 7.091008 1 C py
297 -6.947951 12 N py 15 -6.054638 1 C px
17 6.022556 1 C pz 131 -5.615873 5 C px
46 -5.292590 2 C pz 354 -5.070930 14 N px
210 -4.700125 9 N py 102 4.606736 4 C px
Vector 146 Occ=0.000000D+00 E= 3.472770D-01
MO Center= -4.1D-01, -5.9D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 33.028623 1 C py 266 -23.083913 11 N s
101 20.359695 4 C s 237 -8.982943 10 C s
14 8.247727 1 C s 103 8.244850 4 C py
72 8.202715 3 C s 208 -7.658952 9 N s
44 7.368021 2 C px 211 6.861027 9 N pz
Vector 147 Occ=0.000000D+00 E= 3.526095D-01
MO Center= 6.3D-01, 5.1D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.222345 11 N s 210 -11.690605 9 N py
295 7.569635 12 N s 101 -7.512284 4 C s
16 -6.285582 1 C py 14 -5.860986 1 C s
268 4.899292 11 N py 161 -4.837681 6 C py
499 -4.782091 21 O s 269 -4.609064 11 N pz
Vector 148 Occ=0.000000D+00 E= 3.545645D-01
MO Center= -2.7D-01, -1.4D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.694345 11 N s 16 -12.343836 1 C py
101 -11.679249 4 C s 353 10.935296 14 N s
14 -8.056918 1 C s 324 7.299566 13 O s
45 -5.552036 2 C py 161 -5.335538 6 C py
15 -5.213554 1 C px 160 5.115392 6 C px
Vector 149 Occ=0.000000D+00 E= 3.601727D-01
MO Center= -9.8D-01, -2.1D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.005466 1 C py 237 -17.641965 10 C s
101 13.325323 4 C s 45 12.644303 2 C py
103 10.832481 4 C py 208 -10.539539 9 N s
266 -8.995746 11 N s 268 7.907250 11 N py
74 -7.461962 3 C py 14 6.286304 1 C s
Vector 150 Occ=0.000000D+00 E= 3.685107D-01
MO Center= -9.8D-02, 2.8D-01, -1.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 33.046856 11 N s 208 -21.854616 9 N s
353 14.415892 14 N s 237 -9.511999 10 C s
210 -8.527679 9 N py 412 -6.956601 18 O s
16 6.733627 1 C py 269 -6.440423 11 N pz
209 -5.575235 9 N px 211 -5.528100 9 N pz
Vector 151 Occ=0.000000D+00 E= 3.743932D-01
MO Center= 2.2D-01, 5.9D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.775831 11 N s 208 -11.079480 9 N s
211 -10.133415 9 N pz 17 9.978750 1 C pz
16 -9.432325 1 C py 101 -7.989406 4 C s
46 -7.413586 2 C pz 161 -7.126205 6 C py
162 -6.999088 6 C pz 103 -6.656397 4 C py
Vector 152 Occ=0.000000D+00 E= 3.801856D-01
MO Center= -1.2D-03, -3.1D-02, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.374098 1 C py 237 -11.981736 10 C s
101 11.694295 4 C s 266 -10.732172 11 N s
44 10.142425 2 C px 296 -7.002053 12 N px
74 6.709176 3 C py 15 -5.511491 1 C px
159 -5.223851 6 C s 132 4.836021 5 C py
Vector 153 Occ=0.000000D+00 E= 3.845050D-01
MO Center= -4.3D-01, -3.1D-02, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 18.672713 4 C py 74 -13.653013 3 C py
45 10.653944 2 C py 161 10.514165 6 C py
132 -10.409129 5 C py 297 -9.340959 12 N py
160 9.212431 6 C px 73 7.482064 3 C px
353 -7.156256 14 N s 269 -7.091437 11 N pz
Vector 154 Occ=0.000000D+00 E= 3.867320D-01
MO Center= 3.6D-01, 1.2D+00, 7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 41.681497 9 N s 266 -39.652621 11 N s
295 -17.141089 12 N s 268 15.276431 11 N py
211 14.098051 9 N pz 160 9.210361 6 C px
353 -9.089954 14 N s 45 8.541089 2 C py
103 8.481860 4 C py 161 8.025262 6 C py
Vector 155 Occ=0.000000D+00 E= 3.913070D-01
MO Center= 5.7D-01, 1.3D+00, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 29.738423 11 N s 16 -20.100133 1 C py
101 -16.434821 4 C s 237 14.573363 10 C s
211 -11.115651 9 N pz 412 -9.887439 18 O s
470 -9.386643 20 O s 353 8.547830 14 N s
268 -8.133737 11 N py 355 -7.960228 14 N py
Vector 156 Occ=0.000000D+00 E= 3.974570D-01
MO Center= 2.7D-01, 3.3D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.465984 1 C py 208 -22.423288 9 N s
17 12.748981 1 C pz 295 -12.598809 12 N s
355 -11.507746 14 N py 353 -11.140316 14 N s
101 9.865749 4 C s 103 9.891603 4 C py
211 -8.785569 9 N pz 46 -7.763222 2 C pz
Vector 157 Occ=0.000000D+00 E= 4.025894D-01
MO Center= 7.8D-02, 3.4D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.915537 11 N s 44 -17.822923 2 C px
15 17.516933 1 C px 353 -15.076667 14 N s
470 -11.628641 20 O s 16 -10.351554 1 C py
101 -9.834399 4 C s 296 9.811711 12 N px
159 9.164012 6 C s 17 -8.021602 1 C pz
Vector 158 Occ=0.000000D+00 E= 4.092338D-01
MO Center= -9.0D-01, 3.8D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 34.377605 12 N s 16 16.354319 1 C py
44 14.813847 2 C px 567 -13.967377 24 O s
101 10.359938 4 C s 45 -9.708005 2 C py
538 -9.352283 23 O s 296 -7.834145 12 N px
353 -7.460110 14 N s 237 -7.152288 10 C s
Vector 159 Occ=0.000000D+00 E= 4.137142D-01
MO Center= 6.3D-01, 2.4D-01, -2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 18.402078 14 N s 160 -17.794826 6 C px
266 -16.959115 11 N s 15 13.134055 1 C px
412 -12.382669 18 O s 44 -10.483712 2 C px
354 10.388709 14 N px 470 9.729579 20 O s
162 8.951793 6 C pz 17 -8.739170 1 C pz
Vector 160 Occ=0.000000D+00 E= 4.252652D-01
MO Center= 2.5D-01, -1.9D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 44.881004 1 C py 208 -32.553573 9 N s
101 30.237691 4 C s 237 -17.424089 10 C s
266 -17.335978 11 N s 14 13.244386 1 C s
17 13.090934 1 C pz 72 13.007875 3 C s
269 -11.792832 11 N pz 132 11.595324 5 C py
Vector 161 Occ=0.000000D+00 E= 4.296804D-01
MO Center= 8.1D-01, 1.0D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 36.112037 1 C py 266 -26.141256 11 N s
353 25.079023 14 N s 101 22.662057 4 C s
160 -12.742446 6 C px 412 -11.516962 18 O s
441 -11.346980 19 O s 132 10.409206 5 C py
159 -9.376660 6 C s 211 8.714596 9 N pz
Vector 162 Occ=0.000000D+00 E= 4.436952D-01
MO Center= -9.1D-01, -2.8D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 11.162386 24 O s 160 11.097801 6 C px
15 -10.159799 1 C px 297 9.940057 12 N py
470 9.446081 20 O s 16 -9.380734 1 C py
268 7.396826 11 N py 295 -7.154451 12 N s
353 -7.183378 14 N s 97 6.910281 4 C s
Vector 163 Occ=0.000000D+00 E= 4.504952D-01
MO Center= -8.0D-02, 3.1D-01, 4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.153385 12 N s 45 -10.943058 2 C py
470 -10.696955 20 O s 237 10.587364 10 C s
44 10.267792 2 C px 499 7.409714 21 O s
16 7.120894 1 C py 159 -7.143244 6 C s
268 -7.139994 11 N py 266 -6.719941 11 N s
Vector 164 Occ=0.000000D+00 E= 4.583629D-01
MO Center= -3.5D-01, 6.3D-01, -8.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 9.421590 11 N py 499 -8.159086 21 O s
538 -8.142994 23 O s 210 -7.594585 9 N py
295 6.586535 12 N s 211 6.224785 9 N pz
10 -5.732877 1 C s 353 5.573617 14 N s
470 5.311899 20 O s 160 -4.485164 6 C px
Vector 165 Occ=0.000000D+00 E= 4.634424D-01
MO Center= -3.6D-01, -4.3D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.460468 12 N s 44 12.004163 2 C px
45 -11.882251 2 C py 538 -9.129262 23 O s
10 -7.649237 1 C s 74 7.674528 3 C py
103 -6.976942 4 C py 567 -6.179427 24 O s
266 6.047993 11 N s 441 5.514101 19 O s
Vector 166 Occ=0.000000D+00 E= 4.645352D-01
MO Center= 3.9D-01, -9.1D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 15.961519 19 O s 353 -15.521366 14 N s
355 -8.861706 14 N py 538 -8.335520 23 O s
266 -8.176203 11 N s 160 6.164118 6 C px
297 6.000018 12 N py 567 5.563282 24 O s
470 5.532510 20 O s 161 5.504295 6 C py
Vector 167 Occ=0.000000D+00 E= 4.679283D-01
MO Center= -5.6D-01, -3.9D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.971768 12 N s 266 12.123878 11 N s
353 8.643065 14 N s 44 8.322304 2 C px
210 -7.613706 9 N py 16 -7.304450 1 C py
538 -7.304498 23 O s 441 -6.338895 19 O s
45 -6.089375 2 C py 15 -5.644847 1 C px
Vector 168 Occ=0.000000D+00 E= 4.788720D-01
MO Center= 2.7D-01, -5.4D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.317118 14 N s 266 -13.082506 11 N s
160 -12.263188 6 C px 16 11.909193 1 C py
441 -10.357755 19 O s 101 8.330386 4 C s
499 6.572920 21 O s 162 5.526773 6 C pz
269 5.239501 11 N pz 73 -5.042111 3 C px
Vector 169 Occ=0.000000D+00 E= 4.849974D-01
MO Center= -1.5D-01, -3.3D-01, -7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.987500 6 C px 266 -13.804444 11 N s
353 -11.961209 14 N s 412 12.020146 18 O s
470 11.112236 20 O s 16 -10.586786 1 C py
567 9.937353 24 O s 208 9.730279 9 N s
15 -8.166711 1 C px 268 8.120126 11 N py
Vector 170 Occ=0.000000D+00 E= 4.948172D-01
MO Center= -6.8D-01, 4.1D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.397013 1 C py 266 -20.021054 11 N s
101 17.346657 4 C s 538 -14.763567 23 O s
499 13.781763 21 O s 268 -12.494094 11 N py
295 12.333643 12 N s 210 11.590101 9 N py
470 -9.805980 20 O s 269 8.598625 11 N pz
Vector 171 Occ=0.000000D+00 E= 4.958651D-01
MO Center= 1.7D-01, -6.0D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 11.889585 19 O s 538 10.850996 23 O s
297 -9.300941 12 N py 355 -9.313332 14 N py
412 -8.486072 18 O s 295 -7.882370 12 N s
97 7.219263 4 C s 324 -5.528564 13 O s
155 -5.311792 6 C s 160 -5.036194 6 C px
Vector 172 Occ=0.000000D+00 E= 5.038491D-01
MO Center= -1.2D+00, 4.0D-02, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 21.300941 24 O s 538 -19.515206 23 O s
297 17.706459 12 N py 296 13.297858 12 N px
353 11.864182 14 N s 15 10.966418 1 C px
160 -10.866907 6 C px 44 -10.180498 2 C px
412 -9.945832 18 O s 266 7.767535 11 N s
center of mass
--------------
x = -0.08136638 y = -0.03710192 z = 0.03515309
moments of inertia (a.u.)
------------------
4022.003812828697 -230.779769576036 573.080987015232
-230.779769576036 3687.085074665345 -503.268362603716
573.080987015232 -503.268362603716 6293.676970485587
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.241919 5.898114 5.898114 -12.038148
1 0 1 0 -2.198613 2.139670 2.139670 -6.477953
1 0 0 1 -1.637308 -0.607381 -0.607381 -0.422546
2 2 0 0 -89.643294 -800.084983 -800.084983 1510.526671
2 1 1 0 -5.947992 -57.326176 -57.326176 108.704360
2 1 0 1 1.700634 144.730741 144.730741 -287.760848
2 0 2 0 -69.050149 -912.385303 -912.385303 1755.720457
2 0 1 1 -3.994560 -122.186822 -122.186822 240.379084
2 0 0 2 -78.230943 -222.780537 -222.780537 367.330130
Line search:
step= 1.00 grad=-4.1D-04 hess= 9.6D-05 energy= -1015.929906 mode=downhill
new step= 2.15 predicted energy= -1015.930034
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.13179567 0.07307101 -0.17069923
2 C 6.0000 -1.32386138 -0.61143740 0.11430624
3 C 6.0000 -1.42905348 -1.98827080 0.03277507
4 C 6.0000 -0.31118835 -2.75157492 -0.28815058
5 C 6.0000 0.88878738 -2.11204218 -0.57507718
6 C 6.0000 0.95294928 -0.73032939 -0.54751326
7 H 1.0000 -2.37106895 -2.46817101 0.23366729
8 H 1.0000 1.77805536 -2.66990832 -0.82307790
9 N 7.0000 -0.02988555 1.48093858 -0.06023337
10 C 6.0000 -0.33796760 2.40987138 -1.13375745
11 N 7.0000 0.49542817 1.97780655 1.10070605
12 N 7.0000 -2.56997036 0.09824508 0.53641480
13 O 8.0000 -0.46244527 -4.09585393 -0.30906111
14 N 7.0000 2.26553452 -0.14909051 -0.93393926
15 H 1.0000 -1.09033812 3.12222294 -0.81066748
16 H 1.0000 -0.73139836 1.82622022 -1.95901959
17 H 1.0000 0.55710552 2.93164547 -1.45620574
18 O 8.0000 3.24362524 -0.87900308 -0.84119131
19 O 8.0000 2.29245510 1.00017787 -1.34703969
20 O 8.0000 0.82460373 1.15597056 1.95891989
21 O 8.0000 0.58597778 3.19385966 1.18464060
22 H 1.0000 0.37175313 -4.53397853 -0.51414480
23 O 8.0000 -2.49776232 1.26594841 0.88236607
24 O 8.0000 -3.60763981 -0.55152130 0.50591831
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1423.3060799061
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-14.1359199457 -6.5844093276 0.0735350663
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.42787E-07
Largest S eigenvalue : 5.27278E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.43D-07 4.13D-07 5.15D-07 1.80D-06 3.46D-06 5.27D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 3771.7
Time prior to 1st pass: 3771.7
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9215789739 -2.44D+03 1.22D-03 5.84D-02 3797.0
d= 0,ls=0.0,diis 2 -1015.9298599350 -8.28D-03 1.08D-04 9.07D-04 3818.6
d= 0,ls=0.0,diis 3 -1015.9298864724 -2.65D-05 7.33D-05 1.24D-03 3840.3
d= 0,ls=0.0,diis 4 -1015.9299667286 -8.03D-05 3.05D-05 4.38D-04 3861.9
d= 0,ls=0.0,diis 5 -1015.9300059407 -3.92D-05 9.59D-06 3.67D-05 3883.4
d= 0,ls=0.0,diis 6 -1015.9300090854 -3.14D-06 4.58D-06 7.51D-06 3905.0
d= 0,ls=0.0,diis 7 -1015.9300097694 -6.84D-07 2.16D-06 1.81D-06 3926.6
Total DFT energy = -1015.930009769401
One electron energy = -4214.840407391969
Coulomb energy = 1903.470147729998
Exchange-Corr. energy = -127.865830013545
Nuclear repulsion energy = 1423.306079906116
Numeric. integr. density = 132.000039235121
Total iterative time = 155.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023403D+01
MO Center= -3.4D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565244 10 C s 225 0.452861 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273952D+00
MO Center= 2.5D+00, -2.7D-02, -9.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.387529 14 N s 433 0.265932 19 O s
404 0.262718 18 O s 349 0.166627 14 N s
437 0.157975 19 O s 408 0.151998 18 O s
Vector 20 Occ=2.000000D+00 E=-1.271171D+00
MO Center= -2.7D+00, 2.4D-01, 6.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.388659 12 N s 530 0.267428 23 O s
559 0.261630 24 O s 291 0.160374 12 N s
534 0.158551 23 O s 563 0.150744 24 O s
Vector 21 Occ=2.000000D+00 E=-1.258835D+00
MO Center= 5.3D-01, 2.0D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.402545 11 N s 491 0.250440 21 O s
462 0.234681 20 O s 262 0.150716 11 N s
Vector 22 Occ=2.000000D+00 E=-1.130394D+00
MO Center= -3.1D-01, -3.9D+00, -3.3D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504857 13 O s 320 0.350611 13 O s
312 -0.171445 13 O s
Vector 23 Occ=2.000000D+00 E=-1.100489D+00
MO Center= 2.5D+00, -2.4D-02, -1.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.355186 18 O s 433 -0.352774 19 O s
437 -0.256149 19 O s 408 0.254362 18 O s
347 -0.184394 14 N py
Vector 24 Occ=2.000000D+00 E=-1.097186D+00
MO Center= -2.8D+00, 2.5D-01, 6.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.355502 24 O s 530 -0.351046 23 O s
534 -0.261911 23 O s 563 0.257586 24 O s
289 -0.179161 12 N py
Vector 25 Occ=2.000000D+00 E=-1.075119D+00
MO Center= 6.1D-01, 2.1D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350888 21 O s 462 -0.346530 20 O s
466 -0.257821 20 O s 495 0.254789 21 O s
260 0.204229 11 N py
Vector 26 Occ=2.000000D+00 E=-1.017288D+00
MO Center= 7.1D-02, 1.2D+00, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.399486 9 N s 204 0.249099 9 N s
6 0.172462 1 C s 208 -0.162716 9 N s
462 -0.158466 20 O s
Vector 27 Occ=2.000000D+00 E=-9.424157D-01
MO Center= -1.2D-01, -8.3D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221074 6 C s 35 0.212977 2 C s
122 0.185617 5 C s 64 0.179619 3 C s
Vector 28 Occ=2.000000D+00 E=-8.760066D-01
MO Center= -1.8D-01, -7.6D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263055 2 C s 151 -0.258386 6 C s
64 0.167290 3 C s 353 0.158344 14 N s
122 -0.156943 5 C s 295 -0.152607 12 N s
Vector 29 Occ=2.000000D+00 E=-8.351679D-01
MO Center= -2.2D-01, -1.3D+00, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.279056 4 C s 6 -0.183759 1 C s
122 0.172991 5 C s 64 0.169332 3 C s
Vector 30 Occ=2.000000D+00 E=-7.764591D-01
MO Center= -2.1D-02, 1.3D+00, -1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.240855 10 C s 258 -0.200652 11 N s
203 -0.163940 9 N pz 208 0.155285 9 N s
Vector 31 Occ=2.000000D+00 E=-7.707684D-01
MO Center= -2.2D-01, 7.5D-01, -4.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.278089 10 C s 6 -0.215556 1 C s
10 -0.160131 1 C s
Vector 32 Occ=2.000000D+00 E=-7.556377D-01
MO Center= -6.0D-02, -1.5D+00, -3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.283251 5 C s 64 -0.256507 3 C s
345 -0.156926 14 N s
Vector 33 Occ=2.000000D+00 E=-6.991682D-01
MO Center= -4.3D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.216941 4 C s 318 0.154758 13 O py
Vector 34 Occ=2.000000D+00 E=-6.506022D-01
MO Center= -2.1D-01, -6.4D-01, -1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.167813 12 N s 151 0.156154 6 C s
Vector 35 Occ=2.000000D+00 E=-6.383273D-01
MO Center= 3.7D-01, -3.2D-01, -3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.214678 14 N s 437 -0.174877 19 O s
408 -0.169678 18 O s 433 -0.164600 19 O s
404 -0.160429 18 O s
Vector 36 Occ=2.000000D+00 E=-6.173690D-01
MO Center= -4.0D-01, -9.7D-01, -1.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.227396 1 C py 563 0.173825 24 O s
287 -0.161646 12 N s 101 0.155241 4 C s
559 0.155585 24 O s
Vector 37 Occ=2.000000D+00 E=-5.933710D-01
MO Center= 1.6D-01, -4.3D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.225175 9 N s 266 -0.166078 11 N s
348 -0.157416 14 N pz 534 -0.156524 23 O s
Vector 38 Occ=2.000000D+00 E=-5.857530D-01
MO Center= 5.4D-01, 1.2D+00, 8.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.322509 9 N s 466 -0.249125 20 O s
266 -0.236645 11 N s 258 0.226840 11 N s
462 -0.226704 20 O s 495 -0.217094 21 O s
491 -0.194134 21 O s 262 0.154929 11 N s
Vector 39 Occ=2.000000D+00 E=-5.783852D-01
MO Center= 3.6D-01, 9.2D-02, -3.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 0.148551 14 N px 208 0.144750 9 N s
353 0.140303 14 N s
Vector 40 Occ=2.000000D+00 E=-5.744695D-01
MO Center= -2.1D+00, 8.7D-02, 3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.305902 12 N pz 286 0.201202 12 N pz
294 0.188827 12 N pz 562 0.162398 24 O pz
Vector 41 Occ=2.000000D+00 E=-5.700507D-01
MO Center= 1.7D+00, -1.5D-01, -6.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.252758 14 N pz 266 0.175193 11 N s
344 0.166045 14 N pz 352 0.156286 14 N pz
Vector 42 Occ=2.000000D+00 E=-5.656780D-01
MO Center= 6.6D-01, 8.6D-01, 4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.245290 11 N px 255 0.161683 11 N px
263 0.154140 11 N px
Vector 43 Occ=2.000000D+00 E=-5.584416D-01
MO Center= -1.7D+00, -7.9D-01, 2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.233977 24 O s 559 0.198093 24 O s
288 0.182572 12 N px 560 -0.150707 24 O px
Vector 44 Occ=2.000000D+00 E=-5.543973D-01
MO Center= -5.0D-02, 1.8D+00, -7.3D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.186571 21 O s 491 0.156940 21 O s
260 -0.151918 11 N py
Vector 45 Occ=2.000000D+00 E=-5.501561D-01
MO Center= 7.2D-01, -7.3D-03, -4.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.205897 19 O s 347 -0.196364 14 N py
408 -0.165386 18 O s 433 0.158986 19 O s
534 0.156438 23 O s 435 0.154124 19 O py
Vector 46 Occ=2.000000D+00 E=-5.331254D-01
MO Center= -7.9D-02, -2.6D-01, 1.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.154348 11 N s
Vector 47 Occ=2.000000D+00 E=-5.144777D-01
MO Center= -1.8D-01, 5.5D-01, 6.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.180158 20 O s 495 -0.175146 21 O s
260 0.158964 11 N py
Vector 48 Occ=2.000000D+00 E=-4.860783D-01
MO Center= -4.8D-01, -3.9D-01, 1.8D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.146665 3 C py 202 -0.137901 9 N py
37 -0.134333 2 C py
Vector 49 Occ=2.000000D+00 E=-4.805040D-01
MO Center= -3.0D-01, -2.3D+00, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.243317 1 C py 319 -0.228900 13 O pz
96 -0.198362 4 C pz 323 -0.198935 13 O pz
101 0.197807 4 C s 266 -0.193046 11 N s
315 -0.155931 13 O pz 208 -0.154017 9 N s
Vector 50 Occ=2.000000D+00 E=-4.696985D-01
MO Center= -3.0D-02, -1.2D+00, -3.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.139016 13 O px 65 -0.134362 3 C px
230 -0.127961 10 C px 186 -0.126015 8 H s
Vector 51 Occ=2.000000D+00 E=-4.562886D-01
MO Center= -2.0D-01, 1.3D+00, -7.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.223495 10 C px 226 0.158342 10 C px
370 -0.151906 15 H s 390 0.151385 17 H s
Vector 52 Occ=2.000000D+00 E=-4.437158D-01
MO Center= -3.5D-01, 1.8D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.223772 16 H s 231 -0.220162 10 C py
266 -0.204961 11 N s 227 -0.157657 10 C py
379 0.153427 16 H s
Vector 53 Occ=2.000000D+00 E=-4.356419D-01
MO Center= -4.0D-01, -3.1D+00, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.246697 13 O px 320 -0.215953 13 O s
321 0.194513 13 O px 98 -0.172793 4 C px
313 0.172928 13 O px 94 -0.170259 4 C px
Vector 54 Occ=2.000000D+00 E=-4.136315D-01
MO Center= -2.2D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.275939 11 N s 16 -0.234441 1 C py
319 -0.226591 13 O pz 323 -0.201722 13 O pz
101 -0.192562 4 C s 9 0.164285 1 C pz
154 0.156018 6 C pz 315 -0.154760 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.600795D-01
MO Center= 3.4D-01, -1.8D-01, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.189350 18 O px 409 0.167032 18 O px
406 0.158492 18 O py 434 0.152731 19 O px
410 0.150944 18 O py
Vector 56 Occ=2.000000D+00 E=-3.569575D-01
MO Center= 1.9D+00, 2.3D-01, -8.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.278751 19 O pz 440 0.255719 19 O pz
407 -0.243896 18 O pz 16 0.241347 1 C py
411 -0.219927 18 O pz 353 0.203123 14 N s
432 0.192134 19 O pz 155 -0.174512 6 C s
403 -0.167467 18 O pz 208 -0.155077 9 N s
Vector 57 Occ=2.000000D+00 E=-3.539170D-01
MO Center= -1.1D+00, 4.1D-01, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.219102 23 O pz 537 0.200397 23 O pz
266 -0.197497 11 N s 531 -0.175106 23 O px
535 -0.166404 23 O px 353 -0.156285 14 N s
529 0.151568 23 O pz
Vector 58 Occ=2.000000D+00 E=-3.527505D-01
MO Center= -1.3D+00, 2.9D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
562 0.247589 24 O pz 566 0.226159 24 O pz
533 -0.213526 23 O pz 537 -0.194216 23 O pz
160 0.169840 6 C px 558 0.170460 24 O pz
295 0.162065 12 N s 434 -0.151845 19 O px
Vector 59 Occ=2.000000D+00 E=-3.471040D-01
MO Center= 2.5D-01, 2.2D-02, -2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.227203 19 O px 438 0.216335 19 O px
353 0.195197 14 N s 430 0.158967 19 O px
Vector 60 Occ=2.000000D+00 E=-3.420633D-01
MO Center= 5.1D-01, 1.9D+00, 1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.395710 9 N s 494 0.257817 21 O pz
16 -0.239937 1 C py 498 0.234758 21 O pz
465 0.197767 20 O pz 490 0.180946 21 O pz
101 -0.177297 4 C s 469 0.170464 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.350235D-01
MO Center= -1.1D+00, 1.4D-03, 9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.254392 24 O py 565 0.230212 24 O py
531 0.185405 23 O px 557 0.177555 24 O py
535 0.175348 23 O px 406 -0.168675 18 O py
16 0.157589 1 C py 410 -0.152470 18 O py
Vector 62 Occ=2.000000D+00 E=-3.293641D-01
MO Center= 1.2D-01, -2.8D-02, 6.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.158451 19 O px 438 0.152034 19 O px
531 -0.150046 23 O px
Vector 63 Occ=2.000000D+00 E=-3.244510D-01
MO Center= 6.8D-01, 1.5D+00, 1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
492 0.260227 21 O px 463 -0.253680 20 O px
496 0.235768 21 O px 467 -0.231899 20 O px
488 0.179057 21 O px 459 -0.174845 20 O px
208 -0.156270 9 N s
Vector 64 Occ=2.000000D+00 E=-3.167143D-01
MO Center= 2.9D-01, 4.0D-01, 8.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.217283 20 O py 266 -0.203946 11 N s
10 0.198200 1 C s 468 0.193432 20 O py
494 -0.194274 21 O pz 498 -0.182622 21 O pz
460 0.152672 20 O py
Vector 65 Occ=2.000000D+00 E=-2.941197D-01
MO Center= -1.3D-02, 7.4D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.235574 9 N px 205 0.227036 9 N px
494 0.159951 21 O pz 197 0.158703 9 N px
498 0.151996 21 O pz
Vector 66 Occ=2.000000D+00 E=-2.903762D-01
MO Center= 1.1D-02, 4.4D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.217276 9 N px 205 0.218019 9 N px
Vector 67 Occ=0.000000D+00 E=-1.376298D-01
MO Center= 6.1D-02, -6.7D-01, -3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.207540 3 C pz 352 0.207734 14 N pz
129 -0.203036 5 C pz 348 0.182658 14 N pz
294 -0.175398 12 N pz 67 0.168832 3 C pz
440 -0.165980 19 O pz 125 -0.162324 5 C pz
133 -0.157113 5 C pz 411 -0.156474 18 O pz
Vector 68 Occ=0.000000D+00 E=-1.302356D-01
MO Center= -3.6D-01, -3.1D-02, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.242282 1 C pz 294 -0.230617 12 N pz
16 0.225494 1 C py 266 -0.221001 11 N s
352 -0.207561 14 N pz 290 -0.203119 12 N pz
566 0.183835 24 O pz 348 -0.182628 14 N pz
9 0.178642 1 C pz 537 0.175506 23 O pz
Vector 69 Occ=0.000000D+00 E=-6.441766D-02
MO Center= 4.5D-01, 1.5D+00, 9.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.519457 14 N s 263 0.386801 11 N px
17 0.329136 1 C pz 259 0.330062 11 N px
16 -0.243185 1 C py 496 -0.238213 21 O px
467 -0.229848 20 O px 255 0.221074 11 N px
295 -0.216156 12 N s 101 -0.205738 4 C s
Vector 70 Occ=0.000000D+00 E=-5.780983D-02
MO Center= 6.9D-02, -7.1D-01, -1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.487081 11 N s 100 -0.355805 4 C pz
17 -0.306027 1 C pz 96 -0.244884 4 C pz
104 -0.231503 4 C pz 237 -0.221636 10 C s
13 -0.219469 1 C pz 16 0.215674 1 C py
158 0.201390 6 C pz 352 -0.184040 14 N pz
Vector 71 Occ=0.000000D+00 E=-4.700845D-02
MO Center= -4.0D-01, -7.7D-01, -2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.485664 6 C pz 133 -0.450226 5 C pz
46 -0.348382 2 C pz 42 -0.321084 2 C pz
158 0.294985 6 C pz 129 -0.260367 5 C pz
294 0.252337 12 N pz 75 0.238763 3 C pz
290 0.213198 12 N pz 38 -0.210124 2 C pz
Vector 72 Occ=0.000000D+00 E=-4.092085D-02
MO Center= 9.4D-01, -4.5D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.213458 8 H s 518 1.059874 22 H s
131 -0.825581 5 C px 517 0.644242 22 H s
160 0.575512 6 C px 295 -0.497889 12 N s
103 0.485584 4 C py 178 0.452231 7 H s
97 -0.428160 4 C s 130 -0.417178 5 C s
Vector 73 Occ=0.000000D+00 E=-1.430182D-02
MO Center= -9.3D-01, 3.0D-01, -2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.927235 10 C s 382 -2.337887 16 H s
353 1.288439 14 N s 178 -1.197840 7 H s
208 -1.125219 9 N s 233 1.103398 10 C s
73 -0.940369 3 C px 44 0.869062 2 C px
160 -0.857998 6 C px 74 -0.842002 3 C py
Vector 74 Occ=0.000000D+00 E= 2.832329D-03
MO Center= 5.2D-01, -1.3D+00, -9.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.168386 8 H s 16 -2.589889 1 C py
131 -2.535632 5 C px 178 -2.392008 7 H s
73 -2.333842 3 C px 237 -2.201193 10 C s
101 -1.728977 4 C s 208 1.555668 9 N s
266 1.402825 11 N s 15 -1.339483 1 C px
Vector 75 Occ=0.000000D+00 E= 6.195054D-03
MO Center= -2.3D+00, -1.8D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.124891 7 H s 73 2.977253 3 C px
44 -1.599453 2 C px 15 1.536226 1 C px
131 1.469491 5 C px 72 -1.420963 3 C s
160 -1.262097 6 C px 353 1.266388 14 N s
74 1.148178 3 C py 188 -1.095145 8 H s
Vector 76 Occ=0.000000D+00 E= 1.171456D-02
MO Center= 4.7D-01, -7.7D-02, -1.4D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.525934 10 C s 188 3.712901 8 H s
131 -2.783333 5 C px 160 2.391059 6 C px
518 -1.494621 22 H s 103 -1.415596 4 C py
353 -1.382152 14 N s 372 -1.317155 15 H s
15 -1.280801 1 C px 392 -1.205144 17 H s
Vector 77 Occ=0.000000D+00 E= 2.708159D-02
MO Center= -3.7D-02, 6.2D-01, -4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.156179 16 H s 295 2.685691 12 N s
208 -2.561398 9 N s 17 2.131999 1 C pz
372 -1.748554 15 H s 46 -1.608225 2 C pz
392 -1.604648 17 H s 15 1.511575 1 C px
160 -1.501502 6 C px 269 -1.426144 11 N pz
Vector 78 Occ=0.000000D+00 E= 3.290535D-02
MO Center= -3.2D-01, 5.2D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.600293 2 C px 353 -2.890578 14 N s
295 2.860663 12 N s 392 2.574372 17 H s
160 2.517550 6 C px 178 1.636832 7 H s
45 -1.581498 2 C py 16 1.569591 1 C py
372 -1.416033 15 H s 188 -1.356225 8 H s
Vector 79 Occ=0.000000D+00 E= 3.892882D-02
MO Center= -4.5D-01, -2.9D-01, -4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.368626 15 H s 382 -1.357840 16 H s
133 -1.344591 5 C pz 162 1.310680 6 C pz
392 -1.135341 17 H s 295 -0.979990 12 N s
237 0.943936 10 C s 238 0.850331 10 C px
45 0.791386 2 C py 239 -0.755675 10 C py
Vector 80 Occ=0.000000D+00 E= 4.946175D-02
MO Center= -1.9D-01, 5.0D-01, -7.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.792612 4 C py 237 3.419487 10 C s
44 -3.069462 2 C px 132 -2.649408 5 C py
372 -2.651803 15 H s 101 -2.334695 4 C s
16 -2.230685 1 C py 392 2.166891 17 H s
188 -2.092792 8 H s 518 2.036485 22 H s
Vector 81 Occ=0.000000D+00 E= 5.555627D-02
MO Center= 2.2D-01, -2.5D+00, -6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.937207 8 H s 178 2.889836 7 H s
132 2.456589 5 C py 159 -2.371538 6 C s
103 2.288417 4 C py 16 2.209984 1 C py
43 -1.903947 2 C s 130 -1.884803 5 C s
324 1.865437 13 O s 518 1.827783 22 H s
Vector 82 Occ=0.000000D+00 E= 5.801769D-02
MO Center= 2.2D-01, -4.3D-01, -1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.028466 6 C px 237 3.910749 10 C s
16 -3.830850 1 C py 15 -2.778375 1 C px
392 -2.762677 17 H s 188 -2.655845 8 H s
208 2.471281 9 N s 353 -2.362044 14 N s
74 -2.277014 3 C py 101 -2.242927 4 C s
Vector 83 Occ=0.000000D+00 E= 6.781676D-02
MO Center= -7.0D-01, -1.1D+00, 2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.495362 1 C py 295 -3.752341 12 N s
237 -3.651757 10 C s 103 2.731546 4 C py
101 2.574195 4 C s 46 2.393129 2 C pz
266 -2.386908 11 N s 44 -2.250153 2 C px
132 2.222104 5 C py 162 2.115590 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.919317D-02
MO Center= 6.8D-03, -1.5D+00, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.755498 1 C py 132 2.751524 5 C py
15 -1.819889 1 C px 101 1.814571 4 C s
353 1.659981 14 N s 372 -1.567376 15 H s
188 1.547170 8 H s 161 -1.526745 6 C py
75 -1.512928 3 C pz 295 -1.498035 12 N s
Vector 85 Occ=0.000000D+00 E= 7.539827D-02
MO Center= 2.9D-01, -6.3D-01, -5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.417655 8 H s 132 3.285483 5 C py
266 -2.654516 11 N s 382 -2.597143 16 H s
295 -2.381035 12 N s 44 -2.227162 2 C px
392 2.207043 17 H s 161 -2.101629 6 C py
470 2.041018 20 O s 17 1.923961 1 C pz
Vector 86 Occ=0.000000D+00 E= 8.239191D-02
MO Center= -8.7D-02, -1.8D-01, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.997001 1 C py 160 -3.810395 6 C px
208 -3.079091 9 N s 101 2.782162 4 C s
210 2.668357 9 N py 103 2.640754 4 C py
353 2.346132 14 N s 73 -2.069349 3 C px
162 2.026336 6 C pz 266 -1.931696 11 N s
Vector 87 Occ=0.000000D+00 E= 8.892486D-02
MO Center= -5.3D-01, -1.6D+00, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.169508 14 N s 295 -4.773765 12 N s
103 -3.613830 4 C py 567 3.402923 24 O s
162 3.009726 6 C pz 102 -2.657966 4 C px
441 -2.451872 19 O s 160 -2.263225 6 C px
208 2.268958 9 N s 17 -2.138647 1 C pz
Vector 88 Occ=0.000000D+00 E= 8.993496D-02
MO Center= -4.4D-01, -1.2D+00, -8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.642593 10 C s 16 -7.630584 1 C py
101 -4.861307 4 C s 266 4.804927 11 N s
208 -3.174670 9 N s 353 2.786994 14 N s
103 -2.714492 4 C py 104 2.702273 4 C pz
178 -2.393828 7 H s 239 -2.087043 10 C py
Vector 89 Occ=0.000000D+00 E= 9.468751D-02
MO Center= 2.4D-01, -3.5D-01, -8.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.064056 8 H s 208 6.505855 9 N s
103 -5.492328 4 C py 131 -5.501892 5 C px
16 -5.379975 1 C py 266 5.279977 11 N s
101 -4.085119 4 C s 382 3.854096 16 H s
14 -3.308588 1 C s 161 -3.100476 6 C py
Vector 90 Occ=0.000000D+00 E= 9.810096D-02
MO Center= -1.1D+00, -7.4D-01, -6.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.845059 10 C s 16 -6.050823 1 C py
73 -5.989533 3 C px 15 -5.954771 1 C px
178 -5.846836 7 H s 74 -4.625796 3 C py
131 -4.423357 5 C px 382 -3.935111 16 H s
44 3.858860 2 C px 160 3.848769 6 C px
Vector 91 Occ=0.000000D+00 E= 1.047071D-01
MO Center= 2.5D-01, -3.5D-01, -8.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.430582 14 N s 412 -5.251687 18 O s
295 -4.584793 12 N s 237 3.149990 10 C s
355 -2.622663 14 N py 392 -2.633457 17 H s
46 2.414624 2 C pz 238 2.152754 10 C px
354 2.058194 14 N px 160 -1.966684 6 C px
Vector 92 Occ=0.000000D+00 E= 1.065912D-01
MO Center= 2.5D-01, -4.7D-01, -6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.194341 11 N s 16 -5.435116 1 C py
131 4.767443 5 C px 101 -4.637371 4 C s
188 -4.502437 8 H s 73 4.399470 3 C px
102 -3.281836 4 C px 132 -3.025950 5 C py
178 2.847442 7 H s 211 -2.843557 9 N pz
Vector 93 Occ=0.000000D+00 E= 1.096011D-01
MO Center= -1.4D+00, -6.7D-01, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.345330 10 C s 16 7.126402 1 C py
178 6.447417 7 H s 74 5.548822 3 C py
73 5.482367 3 C px 208 -4.754952 9 N s
295 4.737625 12 N s 101 4.016253 4 C s
131 3.612794 5 C px 266 -3.564086 11 N s
Vector 94 Occ=0.000000D+00 E= 1.162202D-01
MO Center= -1.6D-01, -8.7D-03, 7.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.569850 11 N s 208 -4.898011 9 N s
268 -4.739060 11 N py 101 -4.570452 4 C s
131 -4.550051 5 C px 499 4.233851 21 O s
14 -4.091856 1 C s 16 -3.998864 1 C py
160 3.994560 6 C px 188 3.915559 8 H s
Vector 95 Occ=0.000000D+00 E= 1.183727D-01
MO Center= -1.1D-01, 5.3D-01, -8.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.580556 10 C s 131 -4.672742 5 C px
188 4.458670 8 H s 295 -3.807148 12 N s
211 2.661914 9 N pz 392 -2.655527 17 H s
382 -2.431221 16 H s 178 2.367997 7 H s
160 2.343553 6 C px 210 -2.258922 9 N py
Vector 96 Occ=0.000000D+00 E= 1.250643D-01
MO Center= 4.8D-01, -1.7D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.536205 11 N py 266 -4.806789 11 N s
470 4.597919 20 O s 353 4.234542 14 N s
499 -3.608033 21 O s 208 3.254694 9 N s
211 2.993750 9 N pz 16 2.781495 1 C py
101 2.543409 4 C s 15 2.420053 1 C px
Vector 97 Occ=0.000000D+00 E= 1.300914D-01
MO Center= -2.4D-01, 1.8D+00, -7.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.760209 11 N s 237 9.788171 10 C s
208 -9.516740 9 N s 16 -7.530504 1 C py
382 6.708226 16 H s 101 -6.383590 4 C s
210 -4.819217 9 N py 211 -4.809776 9 N pz
269 -4.711850 11 N pz 372 -4.608004 15 H s
Vector 98 Occ=0.000000D+00 E= 1.361083D-01
MO Center= -5.3D-01, -1.0D-01, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 4.645197 17 H s 162 -4.535827 6 C pz
160 4.216966 6 C px 178 4.179243 7 H s
238 -4.123293 10 C px 372 -3.941238 15 H s
208 3.576073 9 N s 16 -3.268592 1 C py
101 -3.220188 4 C s 133 2.855588 5 C pz
Vector 99 Occ=0.000000D+00 E= 1.385542D-01
MO Center= -1.5D-01, 7.5D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.086713 1 C py 101 14.206783 4 C s
237 -10.445926 10 C s 160 -10.377717 6 C px
266 -9.040509 11 N s 15 6.976050 1 C px
46 -5.803764 2 C pz 74 5.436436 3 C py
131 5.223306 5 C px 72 5.107467 3 C s
Vector 100 Occ=0.000000D+00 E= 1.397428D-01
MO Center= -9.6D-01, -1.0D+00, -7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.454457 1 C py 44 12.058154 2 C px
101 9.220020 4 C s 295 8.227216 12 N s
73 -7.622080 3 C px 132 7.335707 5 C py
567 -6.538034 24 O s 15 -6.235549 1 C px
159 -4.993382 6 C s 266 -4.473319 11 N s
Vector 101 Occ=0.000000D+00 E= 1.443616D-01
MO Center= -3.6D-01, 2.7D-01, -5.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.277228 1 C py 208 -13.457785 9 N s
101 10.594842 4 C s 160 -10.165228 6 C px
237 -8.617572 10 C s 162 7.403789 6 C pz
353 7.430349 14 N s 74 6.453901 3 C py
15 6.192308 1 C px 17 -5.594987 1 C pz
Vector 102 Occ=0.000000D+00 E= 1.484482D-01
MO Center= -1.6D-01, 1.1D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.263934 1 C py 44 8.595861 2 C px
101 6.997484 4 C s 237 -6.999131 10 C s
15 -6.949783 1 C px 132 6.277430 5 C py
295 5.925984 12 N s 73 -5.060771 3 C px
208 -4.824149 9 N s 538 -4.711529 23 O s
Vector 103 Occ=0.000000D+00 E= 1.518569D-01
MO Center= -3.4D-01, -3.1D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.055102 5 C px 353 4.757375 14 N s
188 -4.661053 8 H s 160 -4.506159 6 C px
46 -4.289523 2 C pz 15 4.166742 1 C px
17 3.868367 1 C pz 567 3.809951 24 O s
296 3.337485 12 N px 412 -3.267339 18 O s
Vector 104 Occ=0.000000D+00 E= 1.562567D-01
MO Center= 5.8D-01, 3.6D-03, -5.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.504544 11 N s 353 11.171756 14 N s
208 -6.412715 9 N s 103 5.808493 4 C py
74 -5.720334 3 C py 101 -5.289201 4 C s
499 -5.215195 21 O s 160 -5.171763 6 C px
16 -4.812316 1 C py 470 4.697036 20 O s
Vector 105 Occ=0.000000D+00 E= 1.623139D-01
MO Center= 4.8D-01, 8.1D-01, -9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.014795 14 N s 295 -8.355229 12 N s
392 -5.891133 17 H s 44 -5.790190 2 C px
45 5.771659 2 C py 441 -4.821442 19 O s
266 4.533428 11 N s 73 3.509798 3 C px
132 -3.518208 5 C py 211 -3.511554 9 N pz
Vector 106 Occ=0.000000D+00 E= 1.669437D-01
MO Center= -7.8D-01, -2.0D-01, 1.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.232476 12 N s 103 6.666044 4 C py
74 -5.658119 3 C py 132 -5.205197 5 C py
567 -5.144002 24 O s 237 5.073479 10 C s
266 5.010448 11 N s 412 -4.927027 18 O s
101 -4.743004 4 C s 16 -4.625937 1 C py
Vector 107 Occ=0.000000D+00 E= 1.698797D-01
MO Center= 1.5D-01, 6.8D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.686644 11 N s 208 -9.924766 9 N s
353 -9.618567 14 N s 46 -5.233064 2 C pz
269 -5.106953 11 N pz 17 5.024466 1 C pz
237 -5.002422 10 C s 412 4.884904 18 O s
470 4.780666 20 O s 211 -4.455816 9 N pz
Vector 108 Occ=0.000000D+00 E= 1.733773D-01
MO Center= -3.4D-01, 1.2D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.095087 14 N s 160 -11.397020 6 C px
16 10.540256 1 C py 208 -8.334032 9 N s
101 6.683079 4 C s 237 -5.944764 10 C s
441 -5.574758 19 O s 17 4.895917 1 C pz
46 -4.587142 2 C pz 132 4.586460 5 C py
Vector 109 Occ=0.000000D+00 E= 1.780825D-01
MO Center= -6.0D-03, -1.5D+00, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.986354 12 N s 74 10.121202 3 C py
103 -9.931008 4 C py 45 -8.590853 2 C py
208 -7.863888 9 N s 16 6.978421 1 C py
44 6.653373 2 C px 132 6.430507 5 C py
266 6.432728 11 N s 188 5.191896 8 H s
Vector 110 Occ=0.000000D+00 E= 1.842765D-01
MO Center= -7.1D-02, -2.0D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.629341 1 C py 15 10.575644 1 C px
208 -10.208078 9 N s 101 10.086901 4 C s
17 9.081579 1 C pz 160 -9.070413 6 C px
46 -6.782805 2 C pz 44 -5.062716 2 C px
72 5.049498 3 C s 355 -4.765656 14 N py
Vector 111 Occ=0.000000D+00 E= 1.863796D-01
MO Center= -3.9D-01, -4.2D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.646946 12 N s 44 17.663664 2 C px
160 12.661435 6 C px 353 -10.228102 14 N s
15 -8.191402 1 C px 46 -7.646398 2 C pz
45 -6.358894 2 C py 567 -5.500948 24 O s
538 -5.311490 23 O s 162 -5.038197 6 C pz
Vector 112 Occ=0.000000D+00 E= 1.881743D-01
MO Center= 4.0D-01, -5.1D-01, -3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.602460 19 O s 208 -8.521784 9 N s
355 -8.270727 14 N py 162 -8.161296 6 C pz
353 -6.632164 14 N s 132 -6.534847 5 C py
266 6.294319 11 N s 161 6.099283 6 C py
412 -5.610890 18 O s 17 5.543858 1 C pz
Vector 113 Occ=0.000000D+00 E= 1.966460D-01
MO Center= -1.7D-01, 5.2D-01, -7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.081843 11 N s 16 -15.881256 1 C py
237 15.640487 10 C s 101 -12.455273 4 C s
208 -12.280838 9 N s 268 -5.804267 11 N py
132 -5.240204 5 C py 44 -5.186583 2 C px
239 -4.652780 10 C py 14 -4.589754 1 C s
Vector 114 Occ=0.000000D+00 E= 2.079198D-01
MO Center= 1.1D-01, -9.3D-02, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.585587 1 C py 353 6.318499 14 N s
208 -5.999032 9 N s 160 -5.774863 6 C px
101 5.213853 4 C s 74 4.501553 3 C py
162 4.203504 6 C pz 237 -3.790393 10 C s
412 -3.602248 18 O s 132 3.242559 5 C py
Vector 115 Occ=0.000000D+00 E= 2.080515D-01
MO Center= -9.3D-01, -5.8D-01, 6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.908461 6 C px 353 -10.224086 14 N s
15 -6.618233 1 C px 16 -6.393889 1 C py
567 -5.955233 24 O s 266 5.837905 11 N s
297 -5.552644 12 N py 538 5.550382 23 O s
101 -5.258276 4 C s 237 4.485155 10 C s
Vector 116 Occ=0.000000D+00 E= 2.148042D-01
MO Center= 6.6D-01, -4.8D-01, -2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.363286 1 C py 353 -16.978736 14 N s
101 14.058084 4 C s 295 -10.845108 12 N s
266 -10.091509 11 N s 237 -9.721799 10 C s
160 8.313982 6 C px 268 7.756961 11 N py
72 7.138152 3 C s 132 6.908570 5 C py
Vector 117 Occ=0.000000D+00 E= 2.207886D-01
MO Center= 5.7D-01, -3.9D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.088932 1 C pz 46 -6.200660 2 C pz
188 -5.844307 8 H s 131 5.607021 5 C px
161 -3.751607 6 C py 162 -3.255391 6 C pz
208 -3.071874 9 N s 16 3.048773 1 C py
297 -2.993839 12 N py 187 -2.719560 8 H s
Vector 118 Occ=0.000000D+00 E= 2.235743D-01
MO Center= 5.1D-01, -2.8D-02, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.891347 12 N s 44 9.285452 2 C px
45 -6.502823 2 C py 16 6.375843 1 C py
266 -5.761091 11 N s 538 -5.083729 23 O s
101 4.938840 4 C s 73 -4.909978 3 C px
355 4.813615 14 N py 441 -4.711594 19 O s
Vector 119 Occ=0.000000D+00 E= 2.294149D-01
MO Center= -7.1D-01, -4.5D-01, 3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.893374 6 C px 353 -9.940631 14 N s
44 8.104664 2 C px 237 -7.812758 10 C s
15 -7.276645 1 C px 16 6.607274 1 C py
161 6.084985 6 C py 178 4.935654 7 H s
412 4.934104 18 O s 208 -4.628054 9 N s
Vector 120 Occ=0.000000D+00 E= 2.332197D-01
MO Center= 8.7D-02, -1.5D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.526870 1 C py 266 -12.727602 11 N s
17 -11.466942 1 C pz 101 10.674433 4 C s
353 9.104348 14 N s 44 8.761927 2 C px
162 8.248041 6 C pz 159 -7.944212 6 C s
295 7.277519 12 N s 46 7.196326 2 C pz
Vector 121 Occ=0.000000D+00 E= 2.367326D-01
MO Center= -4.8D-01, 3.8D-01, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.640940 1 C py 160 -8.315196 6 C px
353 6.936884 14 N s 101 5.640070 4 C s
295 5.630176 12 N s 43 -4.436856 2 C s
15 4.015356 1 C px 131 3.685490 5 C px
161 -3.469327 6 C py 237 -3.312716 10 C s
Vector 122 Occ=0.000000D+00 E= 2.443012D-01
MO Center= -3.8D-01, -1.6D+00, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.275113 1 C py 45 7.101958 2 C py
103 6.940990 4 C py 74 -6.071190 3 C py
132 5.486511 5 C py 237 -4.914393 10 C s
297 -4.858435 12 N py 188 4.254761 8 H s
101 3.983514 4 C s 131 -3.941862 5 C px
Vector 123 Occ=0.000000D+00 E= 2.464721D-01
MO Center= -8.1D-01, 3.7D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.833691 1 C px 44 -11.504876 2 C px
237 -8.000453 10 C s 295 -7.428812 12 N s
161 7.004219 6 C py 160 -6.943371 6 C px
45 6.756488 2 C py 73 6.039362 3 C px
353 -5.705637 14 N s 159 4.963591 6 C s
Vector 124 Occ=0.000000D+00 E= 2.536865D-01
MO Center= -3.2D-01, -6.7D-01, -2.1D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.611587 12 N s 45 -9.023232 2 C py
160 -8.519761 6 C px 16 8.111454 1 C py
131 7.730922 5 C px 103 -7.223990 4 C py
74 7.122191 3 C py 162 6.963723 6 C pz
538 -6.851991 23 O s 15 6.768387 1 C px
Vector 125 Occ=0.000000D+00 E= 2.581166D-01
MO Center= -1.4D-01, 5.7D-02, -4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.304512 1 C py 237 -15.277304 10 C s
101 11.586227 4 C s 74 7.758935 3 C py
208 -7.734512 9 N s 44 6.758465 2 C px
131 6.416769 5 C px 103 -6.034122 4 C py
132 5.786440 5 C py 72 5.420724 3 C s
Vector 126 Occ=0.000000D+00 E= 2.623187D-01
MO Center= 6.8D-02, -1.3D+00, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.116833 1 C py 101 15.727238 4 C s
266 -15.681066 11 N s 17 14.550943 1 C pz
132 12.095418 5 C py 74 9.725240 3 C py
46 -7.966450 2 C pz 160 -7.803643 6 C px
208 -6.775984 9 N s 43 -6.586489 2 C s
Vector 127 Occ=0.000000D+00 E= 2.642591D-01
MO Center= -4.0D-01, 8.1D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.826629 10 C s 16 -16.546429 1 C py
101 -12.157643 4 C s 210 -7.443238 9 N py
266 6.359516 11 N s 132 -6.291834 5 C py
73 6.056798 3 C px 72 -6.010316 3 C s
14 -5.108914 1 C s 44 -4.376779 2 C px
Vector 128 Occ=0.000000D+00 E= 2.712895D-01
MO Center= -2.6D-01, 4.7D-02, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 20.349994 1 C pz 46 -15.122348 2 C pz
208 -12.996404 9 N s 162 -11.661349 6 C pz
16 11.346213 1 C py 211 -8.952998 9 N pz
295 7.447569 12 N s 101 6.836809 4 C s
75 6.371784 3 C pz 237 -6.350653 10 C s
Vector 129 Occ=0.000000D+00 E= 2.745146D-01
MO Center= 2.6D-01, -9.4D-02, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.150644 1 C px 237 -9.319769 10 C s
208 8.437264 9 N s 266 -7.943585 11 N s
17 6.687235 1 C pz 161 6.446238 6 C py
353 -6.061885 14 N s 132 -5.568935 5 C py
233 -5.141783 10 C s 44 -4.381836 2 C px
Vector 130 Occ=0.000000D+00 E= 2.780294D-01
MO Center= -1.1D-01, -1.2D+00, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 6.586095 12 N py 15 6.072428 1 C px
45 -5.786909 2 C py 74 5.583552 3 C py
237 5.303355 10 C s 353 -5.161445 14 N s
266 -5.123609 11 N s 538 -4.967402 23 O s
132 4.621587 5 C py 268 -4.449419 11 N py
Vector 131 Occ=0.000000D+00 E= 2.817688D-01
MO Center= -4.1D-01, 4.1D-01, 9.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.386902 9 N s 16 -21.251526 1 C py
101 -12.634839 4 C s 233 -6.906573 10 C s
162 -6.007360 6 C pz 160 5.785798 6 C px
237 -5.702974 10 C s 132 -5.048925 5 C py
131 -4.710027 5 C px 74 -4.569701 3 C py
Vector 132 Occ=0.000000D+00 E= 2.865130D-01
MO Center= 8.4D-01, -1.7D-01, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 19.573324 14 N s 208 17.865515 9 N s
161 -15.313926 6 C py 15 -12.929610 1 C px
355 10.204484 14 N py 16 -9.586992 1 C py
441 -9.431275 19 O s 101 -8.436802 4 C s
295 -7.189217 12 N s 354 -6.955695 14 N px
Vector 133 Occ=0.000000D+00 E= 2.912503D-01
MO Center= -7.5D-01, -3.6D-01, -8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.019064 1 C py 15 14.416449 1 C px
160 -12.819274 6 C px 295 9.229751 12 N s
131 8.851397 5 C px 101 8.563655 4 C s
43 -8.167418 2 C s 237 -7.629666 10 C s
73 6.184490 3 C px 74 5.464918 3 C py
Vector 134 Occ=0.000000D+00 E= 2.962622D-01
MO Center= -6.7D-01, -6.3D-01, -4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 11.727925 3 C px 208 10.636076 9 N s
16 -7.411856 1 C py 266 -7.243872 11 N s
178 7.131987 7 H s 131 5.247960 5 C px
102 -4.695961 4 C px 177 3.901839 7 H s
132 -3.711474 5 C py 101 -3.381797 4 C s
Vector 135 Occ=0.000000D+00 E= 2.970721D-01
MO Center= 4.5D-01, -1.3D+00, -2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.135519 11 N s 208 -16.665504 9 N s
131 10.783655 5 C px 188 -9.316390 8 H s
132 -8.990607 5 C py 102 -7.564645 4 C px
73 7.241073 3 C px 211 -5.860145 9 N pz
295 -5.857003 12 N s 159 5.628369 6 C s
Vector 136 Occ=0.000000D+00 E= 3.026949D-01
MO Center= 3.0D-01, -1.5D+00, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 8.588179 13 O s 297 -5.676686 12 N py
45 5.185018 2 C py 15 -4.827306 1 C px
237 -4.118144 10 C s 296 -4.133931 12 N px
567 -3.872375 24 O s 44 3.774527 2 C px
517 -3.758623 22 H s 412 -3.594573 18 O s
Vector 137 Occ=0.000000D+00 E= 3.076131D-01
MO Center= -2.3D-01, 2.6D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.842983 9 N s 16 -17.468729 1 C py
266 -11.733957 11 N s 44 -9.698303 2 C px
101 -7.643975 4 C s 132 -7.402772 5 C py
295 -7.303743 12 N s 353 -6.558974 14 N s
268 6.307453 11 N py 159 5.929517 6 C s
Vector 138 Occ=0.000000D+00 E= 3.179574D-01
MO Center= 3.4D-01, 3.2D-01, -9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.834991 9 N s 355 8.242620 14 N py
161 -7.000215 6 C py 266 -6.759070 11 N s
269 6.207903 11 N pz 297 -6.133272 12 N py
15 -5.980532 1 C px 46 5.639304 2 C pz
17 -5.601057 1 C pz 132 5.589152 5 C py
Vector 139 Occ=0.000000D+00 E= 3.192741D-01
MO Center= -4.6D-01, -1.2D-01, 7.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.150104 11 N s 295 10.249998 12 N s
45 -9.467766 2 C py 74 8.281116 3 C py
73 8.151914 3 C px 15 7.653121 1 C px
296 7.499100 12 N px 353 7.081595 14 N s
178 6.840596 7 H s 355 -6.710864 14 N py
Vector 140 Occ=0.000000D+00 E= 3.232752D-01
MO Center= 8.9D-01, 8.8D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.428084 11 N s 16 -19.637974 1 C py
101 -17.282054 4 C s 211 -12.548113 9 N pz
160 9.657070 6 C px 269 -7.094150 11 N pz
162 -6.633976 6 C pz 237 5.861218 10 C s
268 -5.833808 11 N py 131 -5.666978 5 C px
Vector 141 Occ=0.000000D+00 E= 3.243007D-01
MO Center= -8.8D-01, 3.3D-01, 9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.740102 1 C py 160 -15.402730 6 C px
15 14.257186 1 C px 101 13.190953 4 C s
208 -12.133162 9 N s 237 -8.752027 10 C s
354 7.763408 14 N px 44 -7.700946 2 C px
266 -7.548135 11 N s 45 7.369352 2 C py
Vector 142 Occ=0.000000D+00 E= 3.298340D-01
MO Center= -1.1D-01, -3.1D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.029920 1 C py 266 -20.166454 11 N s
101 19.377993 4 C s 132 9.151669 5 C py
211 8.106464 9 N pz 44 7.764436 2 C px
208 -7.652370 9 N s 297 -7.554049 12 N py
160 -7.276563 6 C px 296 -6.633238 12 N px
Vector 143 Occ=0.000000D+00 E= 3.340205D-01
MO Center= 4.3D-01, 7.2D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.287677 10 C s 16 -11.540566 1 C py
208 10.788425 9 N s 101 -9.199741 4 C s
210 -8.078707 9 N py 160 7.630719 6 C px
44 -5.777458 2 C px 295 -5.092401 12 N s
14 -5.060986 1 C s 161 -4.793652 6 C py
Vector 144 Occ=0.000000D+00 E= 3.351055D-01
MO Center= 1.1D-01, 8.8D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 33.897898 11 N s 16 -18.484828 1 C py
101 -16.690379 4 C s 210 -15.756352 9 N py
44 -10.798884 2 C px 295 -7.720045 12 N s
269 -7.566791 11 N pz 237 7.400496 10 C s
211 -7.343381 9 N pz 161 -6.343756 6 C py
Vector 145 Occ=0.000000D+00 E= 3.467563D-01
MO Center= -1.9D-01, 8.3D-02, -4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.500002 1 C py 101 18.385683 4 C s
266 -17.025176 11 N s 160 -13.442806 6 C px
208 -10.084863 9 N s 131 9.505720 5 C px
211 7.289825 9 N pz 237 -7.276974 10 C s
14 6.926195 1 C s 72 6.842332 3 C s
Vector 146 Occ=0.000000D+00 E= 3.472081D-01
MO Center= -6.0D-01, -4.7D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.790703 1 C py 101 14.541841 4 C s
266 -13.604699 11 N s 210 -8.468765 9 N py
268 8.444007 11 N py 103 7.938770 4 C py
297 -7.025716 12 N py 159 -6.430495 6 C s
17 6.264231 1 C pz 102 5.018985 4 C px
Vector 147 Occ=0.000000D+00 E= 3.503169D-01
MO Center= 4.4D-01, 3.8D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.357571 11 N s 16 -12.320332 1 C py
101 -11.310870 4 C s 237 9.333126 10 C s
210 -7.521952 9 N py 295 6.838149 12 N s
354 6.191968 14 N px 14 -6.065681 1 C s
72 -5.913757 3 C s 160 -5.895555 6 C px
Vector 148 Occ=0.000000D+00 E= 3.531249D-01
MO Center= -2.3D-01, -5.4D-02, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.526318 11 N s 101 -14.048558 4 C s
16 -12.793716 1 C py 353 12.477731 14 N s
14 -8.829406 1 C s 324 7.759272 13 O s
45 -6.727389 2 C py 161 -6.463883 6 C py
211 -6.109879 9 N pz 15 -5.719513 1 C px
Vector 149 Occ=0.000000D+00 E= 3.588895D-01
MO Center= -9.8D-01, -3.1D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 16.232991 10 C s 16 -15.619299 1 C py
45 -11.633363 2 C py 101 -11.613479 4 C s
208 11.043861 9 N s 103 -10.056210 4 C py
74 7.456183 3 C py 268 -7.303650 11 N py
44 5.580057 2 C px 209 -5.265416 9 N px
Vector 150 Occ=0.000000D+00 E= 3.662991D-01
MO Center= -2.5D-01, 4.4D-01, -7.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 36.393098 11 N s 208 -22.339091 9 N s
353 14.778711 14 N s 237 -10.074201 10 C s
210 -8.893459 9 N py 211 -7.146435 9 N pz
269 -6.753949 11 N pz 412 -5.855854 18 O s
161 -5.084097 6 C py 209 -4.920435 9 N px
Vector 151 Occ=0.000000D+00 E= 3.722692D-01
MO Center= 1.5D-01, 2.5D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.272708 11 N s 208 -11.606637 9 N s
17 10.021441 1 C pz 211 -8.670369 9 N pz
46 -7.757422 2 C pz 161 -6.662974 6 C py
162 -6.585277 6 C pz 103 -5.529183 4 C py
298 5.369938 12 N pz 210 -4.449697 9 N py
Vector 152 Occ=0.000000D+00 E= 3.795867D-01
MO Center= 4.3D-01, 3.4D-01, 6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.519841 1 C py 208 -12.234942 9 N s
237 -11.855227 10 C s 44 10.311526 2 C px
101 9.192779 4 C s 74 7.975495 3 C py
295 7.830690 12 N s 353 6.484655 14 N s
296 -5.405321 12 N px 132 5.340416 5 C py
Vector 153 Occ=0.000000D+00 E= 3.825566D-01
MO Center= -1.6D-01, -2.8D-02, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.568639 11 N s 208 -20.483628 9 N s
16 -16.344558 1 C py 103 -15.316178 4 C py
101 -13.070670 4 C s 295 12.129703 12 N s
211 -11.577228 9 N pz 161 -11.481775 6 C py
45 -11.373308 2 C py 268 -10.644278 11 N py
Vector 154 Occ=0.000000D+00 E= 3.846490D-01
MO Center= -1.4D-02, 1.1D+00, 8.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.195622 9 N s 103 -13.581264 4 C py
266 -13.042067 11 N s 74 10.118057 3 C py
269 10.007418 11 N pz 499 -9.046692 21 O s
132 8.353890 5 C py 268 8.334295 11 N py
297 8.208867 12 N py 567 7.251633 24 O s
Vector 155 Occ=0.000000D+00 E= 3.915014D-01
MO Center= 4.3D-01, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 44.610064 11 N s 16 -20.339133 1 C py
101 -20.251901 4 C s 211 -14.940382 9 N pz
237 14.230512 10 C s 470 -13.454554 20 O s
208 -13.156614 9 N s 268 -12.190952 11 N py
353 9.490192 14 N s 412 -8.920820 18 O s
Vector 156 Occ=0.000000D+00 E= 3.965876D-01
MO Center= 9.5D-02, 4.0D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 30.074790 1 C py 208 -25.595614 9 N s
101 16.325085 4 C s 17 15.795974 1 C pz
44 11.503696 2 C px 46 -11.026893 2 C pz
211 -9.328921 9 N pz 295 -8.781669 12 N s
72 8.299590 3 C s 355 -8.098461 14 N py
Vector 157 Occ=0.000000D+00 E= 4.006233D-01
MO Center= -1.7D-01, 3.5D-01, 3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.509929 11 N s 353 -18.836390 14 N s
44 -18.359503 2 C px 15 16.487085 1 C px
295 -12.973242 12 N s 296 9.939967 12 N px
159 9.602485 6 C s 208 -9.548331 9 N s
470 -9.586075 20 O s 567 9.535531 24 O s
Vector 158 Occ=0.000000D+00 E= 4.105845D-01
MO Center= -7.1D-01, 4.2D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 34.565007 12 N s 16 19.572760 1 C py
567 -13.795004 24 O s 44 13.536480 2 C px
101 12.862932 4 C s 45 -10.129093 2 C py
538 -10.122403 23 O s 353 -8.575470 14 N s
43 -7.426700 2 C s 237 -7.302617 10 C s
Vector 159 Occ=0.000000D+00 E= 4.141317D-01
MO Center= 6.8D-01, 2.8D-01, -3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 20.150131 14 N s 160 -18.061358 6 C px
266 -15.521653 11 N s 412 -13.423051 18 O s
15 12.656173 1 C px 354 10.660075 14 N px
44 -9.266880 2 C px 210 9.245084 9 N py
470 8.952506 20 O s 162 8.392392 6 C pz
Vector 160 Occ=0.000000D+00 E= 4.224892D-01
MO Center= 1.6D-01, -3.0D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 52.114652 1 C py 101 38.194733 4 C s
208 -33.134504 9 N s 266 -22.131590 11 N s
237 -16.056520 10 C s 132 15.849383 5 C py
74 13.915041 3 C py 72 13.736492 3 C s
14 13.479303 1 C s 160 -12.939949 6 C px
Vector 161 Occ=0.000000D+00 E= 4.274252D-01
MO Center= 7.5D-01, 2.2D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 26.122930 14 N s 16 22.090304 1 C py
266 -19.256639 11 N s 101 14.711824 4 C s
160 -12.539444 6 C px 441 -11.681428 19 O s
161 -10.217860 6 C py 412 -9.859847 18 O s
211 8.807607 9 N pz 43 -8.632453 2 C s
Vector 162 Occ=0.000000D+00 E= 4.438613D-01
MO Center= -9.5D-01, -2.0D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.084361 6 C px 15 -11.000498 1 C px
567 10.316616 24 O s 470 10.118695 20 O s
297 9.430480 12 N py 266 -8.439713 11 N s
44 7.587401 2 C px 268 7.152074 11 N py
97 6.734625 4 C s 155 6.592881 6 C s
Vector 163 Occ=0.000000D+00 E= 4.481516D-01
MO Center= -1.6D-02, 3.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.930590 12 N s 237 11.072302 10 C s
470 -10.750096 20 O s 45 -8.933844 2 C py
208 7.861662 9 N s 44 6.932208 2 C px
10 6.354427 1 C s 499 6.294244 21 O s
268 -6.008006 11 N py 353 5.852801 14 N s
Vector 164 Occ=0.000000D+00 E= 4.581789D-01
MO Center= -5.0D-01, 5.5D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 9.648632 11 N py 538 -9.559443 23 O s
499 -8.267037 21 O s 470 7.673566 20 O s
297 5.794088 12 N py 210 -5.713293 9 N py
295 5.337887 12 N s 211 5.134747 9 N pz
10 -4.808607 1 C s 267 -4.672975 11 N px
Vector 165 Occ=0.000000D+00 E= 4.613712D-01
MO Center= 4.3D-01, -6.2D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 18.479201 12 N s 441 14.022678 19 O s
44 11.073586 2 C px 353 -11.092343 14 N s
45 -10.709659 2 C py 355 -10.730717 14 N py
16 9.504305 1 C py 74 9.021378 3 C py
538 -8.673265 23 O s 126 7.470490 5 C s
Vector 166 Occ=0.000000D+00 E= 4.624873D-01
MO Center= -2.7D-01, -8.0D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 18.977191 12 N s 353 12.550314 14 N s
266 11.560121 11 N s 441 -10.540131 19 O s
44 8.717914 2 C px 10 -8.321303 1 C s
45 -7.304638 2 C py 567 -6.624208 24 O s
210 -6.164180 9 N py 355 6.135990 14 N py
Vector 167 Occ=0.000000D+00 E= 4.668609D-01
MO Center= -7.5D-01, -4.4D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 11.586086 23 O s 16 10.172096 1 C py
295 -10.141544 12 N s 210 8.347347 9 N py
297 -8.025496 12 N py 266 -6.789734 11 N s
101 6.618242 4 C s 160 -6.032343 6 C px
45 5.762011 2 C py 567 -5.366288 24 O s
Vector 168 Occ=0.000000D+00 E= 4.767932D-01
MO Center= 3.2D-01, -6.4D-01, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.565404 14 N s 160 -15.169325 6 C px
16 13.839527 1 C py 266 -11.407994 11 N s
101 10.289255 4 C s 441 -9.654506 19 O s
15 6.208596 1 C px 162 5.926506 6 C pz
39 5.827240 2 C s 43 -5.662131 2 C s
Vector 169 Occ=0.000000D+00 E= 4.822434D-01
MO Center= -1.0D-02, -2.6D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.126115 11 N s 160 -12.418572 6 C px
470 -12.303501 20 O s 412 -12.214501 18 O s
208 -10.658297 9 N s 567 -8.997138 24 O s
16 8.937240 1 C py 268 -8.854532 11 N py
68 -8.271194 3 C s 355 -8.232029 14 N py
Vector 170 Occ=0.000000D+00 E= 4.953625D-01
MO Center= -5.8D-01, 5.9D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.942118 1 C py 266 -21.299753 11 N s
101 19.033416 4 C s 499 16.285421 21 O s
538 -14.999663 23 O s 268 -13.661667 11 N py
295 13.671495 12 N s 470 -11.542540 20 O s
210 10.698438 9 N py 44 10.065831 2 C px
Vector 171 Occ=0.000000D+00 E= 4.966553D-01
MO Center= 7.0D-02, -6.6D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.135828 19 O s 97 7.682989 4 C s
297 -7.217504 12 N py 355 -6.498787 14 N py
324 -5.919004 13 O s 16 5.864446 1 C py
538 5.717819 23 O s 412 -5.215753 18 O s
210 5.096802 9 N py 160 -4.285982 6 C px
Vector 172 Occ=0.000000D+00 E= 5.035199D-01
MO Center= -1.1D+00, -3.3D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 22.866093 24 O s 538 -18.801875 23 O s
297 17.712855 12 N py 412 -14.047614 18 O s
353 13.816425 14 N s 160 -13.525062 6 C px
296 13.532872 12 N px 15 12.366259 1 C px
44 -12.231283 2 C px 295 -7.599785 12 N s
center of mass
--------------
x = -0.09878396 y = -0.03797984 z = 0.03923525
moments of inertia (a.u.)
------------------
4047.695531888348 -221.274181609705 602.732923023319
-221.274181609705 3694.138608945086 -501.919510015946
602.732923023319 -501.919510015946 6259.361303890367
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.187076 6.974422 6.974422 -14.135920
1 0 1 0 -2.200621 2.191894 2.191894 -6.584409
1 0 0 1 -1.656237 -0.864886 -0.864886 0.073535
2 2 0 0 -89.592106 -793.487455 -793.487455 1497.382805
2 1 1 0 -5.749445 -55.181777 -55.181777 104.614109
2 1 0 1 1.742076 152.452671 152.452671 -303.163265
2 0 2 0 -68.930794 -910.422850 -910.422850 1751.914906
2 0 1 1 -3.947211 -121.693519 -121.693519 239.439826
2 0 0 2 -78.498495 -231.434004 -231.434004 384.369513
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.249058 0.138084 -0.322575 0.000360 -0.003519 -0.000582
2 C -2.501735 -1.155449 0.216007 0.001529 0.001266 -0.000684
3 C -2.700520 -3.757287 0.061936 -0.001241 0.001080 -0.000199
4 C -0.588061 -5.199723 -0.544526 0.000734 -0.002398 -0.000163
5 C 1.679565 -3.991181 -1.086738 0.001422 0.001759 0.000593
6 C 1.800813 -1.380122 -1.034650 -0.001521 0.000278 -0.000240
7 H -4.480671 -4.664167 0.441567 0.001100 0.000134 -0.000863
8 H 3.360037 -5.045395 -1.555392 -0.000938 -0.000046 0.000771
9 N -0.056475 2.798568 -0.113825 -0.002904 0.003960 0.002655
10 C -0.638666 4.553997 -2.142491 0.002795 -0.000738 0.000361
11 N 0.936223 3.737512 2.080033 -0.001464 -0.001005 -0.005381
12 N -4.856540 0.185656 1.013677 0.003210 -0.001628 0.000619
13 O -0.873895 -7.740042 -0.584041 -0.001454 0.000743 0.000462
14 N 4.281239 -0.281740 -1.764889 -0.003177 -0.001095 -0.000672
15 H -2.060440 5.900146 -1.531939 0.000761 -0.001019 -0.000941
16 H -1.382142 3.451056 -3.702010 -0.000093 0.000642 0.001229
17 H 1.052777 5.540007 -2.751830 -0.001049 -0.000675 0.000134
18 O 6.129563 -1.661075 -1.589621 0.002556 -0.000377 -0.000804
19 O 4.332112 1.890062 -2.545536 0.001312 0.001546 0.000119
20 O 1.558275 2.184468 3.701822 0.001317 -0.002193 0.002658
21 O 1.107337 6.035520 2.238646 -0.000103 0.002042 0.000703
22 H 0.702512 -8.567977 -0.971593 0.001272 -0.000756 -0.000184
23 O -4.720086 2.392296 1.667430 -0.001668 0.001729 -0.000191
24 O -6.817451 -1.042224 0.956047 -0.002760 0.000270 0.000601
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.90 |
----------------------------------------
| WALL | 0.03 | 64.93 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -1015.93000977 -4.2D-04 0.00366 0.00080 0.08205 0.33700 4100.8
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 1.40385 -0.00115
2 Stretch 1 6 1.40147 -0.00036
3 Stretch 1 9 1.41587 0.00107
4 Stretch 2 3 1.38325 0.00006
5 Stretch 2 12 1.49486 0.00148
6 Stretch 3 4 1.39113 0.00073
7 Stretch 3 7 1.07613 -0.00118
8 Stretch 4 5 1.38970 0.00017
9 Stretch 4 13 1.35292 0.00003
10 Stretch 5 6 1.38348 -0.00060
11 Stretch 5 8 1.07866 -0.00093
12 Stretch 6 14 1.48662 0.00099
13 Stretch 9 10 1.45268 -0.00224
14 Stretch 9 11 1.36770 -0.00223
15 Stretch 10 15 1.08531 -0.00148
16 Stretch 10 16 1.08466 -0.00125
17 Stretch 10 17 1.08507 -0.00123
18 Stretch 11 20 1.23301 0.00366
19 Stretch 11 21 1.22230 0.00207
20 Stretch 12 23 1.22001 0.00150
21 Stretch 12 24 1.22470 0.00218
22 Stretch 13 22 0.96431 0.00148
23 Stretch 14 18 1.22394 0.00221
24 Stretch 14 19 1.22155 0.00144
25 Bend 1 2 3 122.54346 -0.00033
26 Bend 1 2 12 122.25447 0.00023
27 Bend 1 6 5 122.81895 0.00018
28 Bend 1 6 14 121.94819 -0.00001
29 Bend 1 9 10 124.25843 -0.00052
30 Bend 1 9 11 117.07165 0.00001
31 Bend 2 1 6 115.61415 0.00080
32 Bend 2 1 9 122.01339 -0.00032
33 Bend 2 3 4 119.90979 0.00008
34 Bend 2 3 7 119.96346 0.00022
35 Bend 2 12 23 119.02075 0.00059
36 Bend 2 12 24 116.57592 0.00082
37 Bend 3 2 12 115.20109 0.00010
38 Bend 3 4 5 119.27391 -0.00077
39 Bend 3 4 13 117.31704 0.00018
40 Bend 4 3 7 120.11889 -0.00030
41 Bend 4 5 6 119.70535 0.00002
42 Bend 4 5 8 121.42148 -0.00033
43 Bend 4 13 22 110.97790 0.00008
44 Bend 5 4 13 123.40816 0.00060
45 Bend 5 6 14 115.22984 -0.00017
46 Bend 6 1 9 122.36317 -0.00048
47 Bend 6 5 8 118.87299 0.00031
48 Bend 6 14 18 116.91803 0.00072
49 Bend 6 14 19 118.37273 0.00037
50 Bend 9 10 15 110.28809 0.00031
51 Bend 9 10 16 107.16333 -0.00022
52 Bend 9 10 17 110.61936 0.00015
53 Bend 9 11 20 116.82122 0.00012
54 Bend 9 11 21 116.62630 0.00019
55 Bend 10 9 11 118.45217 0.00048
56 Bend 15 10 16 109.16152 -0.00026
57 Bend 15 10 17 110.16292 -0.00005
58 Bend 16 10 17 109.38177 0.00006
59 Bend 18 14 19 124.68658 -0.00109
60 Bend 20 11 21 126.55172 -0.00031
61 Bend 23 12 24 124.40326 -0.00141
62 Torsion 1 2 3 4 2.74382 0.00018
63 Torsion 1 2 3 7 -178.27500 0.00010
64 Torsion 1 2 12 23 -13.76084 0.00053
65 Torsion 1 2 12 24 166.14980 0.00006
66 Torsion 1 6 5 4 3.46201 0.00029
67 Torsion 1 6 5 8 -176.68566 0.00027
68 Torsion 1 6 14 18 157.79261 0.00027
69 Torsion 1 6 14 19 -23.85702 0.00044
70 Torsion 1 9 10 15 123.75843 0.00013
71 Torsion 1 9 10 16 5.04514 0.00041
72 Torsion 1 9 10 17 -114.11875 0.00038
73 Torsion 1 9 11 20 -0.65709 -0.00009
74 Torsion 1 9 11 21 179.63822 0.00002
75 Torsion 2 1 6 5 -3.20647 -0.00037
76 Torsion 2 1 6 14 177.45699 -0.00037
77 Torsion 2 1 9 10 -88.63649 -0.00052
78 Torsion 2 1 9 11 96.82255 -0.00009
79 Torsion 2 3 4 5 -2.52231 -0.00024
80 Torsion 2 3 4 13 177.81006 -0.00021
81 Torsion 3 2 1 6 0.08189 0.00011
82 Torsion 3 2 1 9 -178.83408 0.00009
83 Torsion 3 2 12 23 165.88761 0.00047
84 Torsion 3 2 12 24 -14.20175 0.00001
85 Torsion 3 4 5 6 -0.47360 0.00001
86 Torsion 3 4 5 8 179.67794 0.00004
87 Torsion 3 4 13 22 -178.24100 0.00004
88 Torsion 4 3 2 12 -176.90351 0.00024
89 Torsion 4 5 6 14 -177.16032 0.00029
90 Torsion 5 4 3 7 178.49811 -0.00016
91 Torsion 5 4 13 22 2.10631 0.00007
92 Torsion 5 6 1 9 175.70532 -0.00035
93 Torsion 5 6 14 18 -21.59103 0.00027
94 Torsion 5 6 14 19 156.75934 0.00044
95 Torsion 6 1 2 12 179.70455 0.00005
96 Torsion 6 1 9 10 92.52078 -0.00056
97 Torsion 6 1 9 11 -82.02019 -0.00012
98 Torsion 6 5 4 13 179.17265 -0.00002
99 Torsion 7 3 2 12 2.07767 0.00015
100 Torsion 7 3 4 13 -1.16953 -0.00013
101 Torsion 8 5 4 13 -0.67581 0.00001
102 Torsion 8 5 6 14 2.69201 0.00026
103 Torsion 9 1 2 12 0.78859 0.00003
104 Torsion 9 1 6 14 -3.63122 -0.00035
105 Torsion 10 9 11 20 -175.52623 0.00037
106 Torsion 10 9 11 21 4.76908 0.00048
107 Torsion 11 9 10 15 -61.77050 -0.00033
108 Torsion 11 9 10 16 179.51621 -0.00005
109 Torsion 11 9 10 17 60.35232 -0.00008
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.42244E-07
Largest S eigenvalue : 5.31933E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.42D-07 4.25D-07 5.28D-07 1.82D-06 3.50D-06 5.32D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 3990.1
Time prior to 1st pass: 3990.2
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9290752206 -2.44D+03 3.63D-04 8.40D-03 4015.3
d= 0,ls=0.0,diis 2 -1015.9302195896 -1.14D-03 4.44D-05 1.63D-04 4036.9
d= 0,ls=0.0,diis 3 -1015.9302067377 1.29D-05 3.76D-05 3.55D-04 4058.5
d= 0,ls=0.0,diis 4 -1015.9302332836 -2.65D-05 1.32D-05 9.65D-05 4080.1
d= 0,ls=0.0,diis 5 -1015.9302419309 -8.65D-06 6.34D-06 9.34D-06 4102.0
d= 0,ls=0.0,diis 6 -1015.9302428185 -8.88D-07 2.14D-06 1.20D-06 4123.6
Total DFT energy = -1015.930242818500
One electron energy = -4215.193653867007
Coulomb energy = 1903.649364502773
Exchange-Corr. energy = -127.867943999983
Nuclear repulsion energy = 1423.481990545717
Numeric. integr. density = 132.000043738915
Total iterative time = 133.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023460D+01
MO Center= -3.4D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565249 10 C s 225 0.452876 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274774D+00
MO Center= 2.5D+00, -3.5D-02, -9.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.387406 14 N s 404 0.263708 18 O s
433 0.264402 19 O s 349 0.167658 14 N s
437 0.156842 19 O s 408 0.152811 18 O s
Vector 20 Occ=2.000000D+00 E=-1.271947D+00
MO Center= -2.7D+00, 2.4D-01, 6.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.388450 12 N s 530 0.266271 23 O s
559 0.261893 24 O s 291 0.160633 12 N s
534 0.157884 23 O s 563 0.151118 24 O s
Vector 21 Occ=2.000000D+00 E=-1.260621D+00
MO Center= 5.2D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401809 11 N s 491 0.250381 21 O s
462 0.236361 20 O s 262 0.150115 11 N s
Vector 22 Occ=2.000000D+00 E=-1.129512D+00
MO Center= -3.1D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504857 13 O s 320 0.350564 13 O s
312 -0.171448 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101415D+00
MO Center= 2.5D+00, -2.5D-02, -1.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.354039 18 O s 433 -0.353726 19 O s
437 -0.255369 19 O s 408 0.252661 18 O s
347 -0.183184 14 N py
Vector 24 Occ=2.000000D+00 E=-1.098277D+00
MO Center= -2.8D+00, 2.5D-01, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.354522 24 O s 530 -0.351423 23 O s
534 -0.261714 23 O s 563 0.256908 24 O s
289 -0.178910 12 N py
Vector 25 Occ=2.000000D+00 E=-1.077333D+00
MO Center= 6.0D-01, 2.1D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350436 21 O s 462 -0.346675 20 O s
466 -0.257879 20 O s 495 0.254394 21 O s
260 0.204473 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016149D+00
MO Center= 6.6D-02, 1.2D+00, 1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400140 9 N s 204 0.249383 9 N s
6 0.173786 1 C s 208 -0.160667 9 N s
462 -0.154070 20 O s
Vector 27 Occ=2.000000D+00 E=-9.417478D-01
MO Center= -1.2D-01, -8.3D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220892 6 C s 35 0.212437 2 C s
122 0.186045 5 C s 64 0.179786 3 C s
Vector 28 Occ=2.000000D+00 E=-8.761417D-01
MO Center= -1.8D-01, -7.5D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262721 2 C s 151 -0.257960 6 C s
64 0.166872 3 C s 353 0.159218 14 N s
122 -0.155577 5 C s 295 -0.154051 12 N s
Vector 29 Occ=2.000000D+00 E=-8.349389D-01
MO Center= -2.2D-01, -1.3D+00, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.279430 4 C s 6 -0.181322 1 C s
122 0.173097 5 C s 64 0.168297 3 C s
Vector 30 Occ=2.000000D+00 E=-7.753056D-01
MO Center= -1.7D-02, 1.1D+00, -6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.205040 10 C s 258 -0.195557 11 N s
6 0.164239 1 C s 203 -0.153073 9 N pz
Vector 31 Occ=2.000000D+00 E=-7.702502D-01
MO Center= -2.2D-01, 9.9D-01, -4.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.305966 10 C s 6 -0.198763 1 C s
Vector 32 Occ=2.000000D+00 E=-7.555536D-01
MO Center= -6.8D-02, -1.5D+00, -3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.283725 5 C s 64 -0.257503 3 C s
345 -0.155367 14 N s
Vector 33 Occ=2.000000D+00 E=-6.985219D-01
MO Center= -4.3D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217507 4 C s 318 0.153835 13 O py
Vector 34 Occ=2.000000D+00 E=-6.500606D-01
MO Center= -2.2D-01, -6.3D-01, -1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.167883 12 N s 151 0.154423 6 C s
Vector 35 Occ=2.000000D+00 E=-6.377790D-01
MO Center= 3.9D-01, -3.2D-01, -3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.216133 14 N s 437 -0.176288 19 O s
408 -0.171214 18 O s 433 -0.166391 19 O s
404 -0.162061 18 O s
Vector 36 Occ=2.000000D+00 E=-6.172917D-01
MO Center= -3.9D-01, -9.7D-01, -1.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.223176 1 C py 563 0.173494 24 O s
287 -0.160460 12 N s 101 0.154890 4 C s
559 0.155458 24 O s
Vector 37 Occ=2.000000D+00 E=-5.938212D-01
MO Center= 1.5D-01, -4.1D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.231610 9 N s 266 -0.175793 11 N s
348 -0.161089 14 N pz 534 -0.158095 23 O s
Vector 38 Occ=2.000000D+00 E=-5.860140D-01
MO Center= 5.3D-01, 1.3D+00, 9.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.314675 9 N s 466 -0.251496 20 O s
266 -0.232323 11 N s 258 0.227536 11 N s
462 -0.228655 20 O s 495 -0.219482 21 O s
491 -0.196365 21 O s 262 0.155639 11 N s
Vector 39 Occ=2.000000D+00 E=-5.785024D-01
MO Center= 3.0D-01, 8.2D-02, -1.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.148720 9 N s 346 0.148276 14 N px
353 0.144899 14 N s
Vector 40 Occ=2.000000D+00 E=-5.748397D-01
MO Center= -2.0D+00, 4.6D-02, 3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.299833 12 N pz 286 0.197204 12 N pz
294 0.183915 12 N pz 562 0.159878 24 O pz
Vector 41 Occ=2.000000D+00 E=-5.697423D-01
MO Center= 1.7D+00, -1.5D-01, -6.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.250913 14 N pz 266 0.167540 11 N s
344 0.164831 14 N pz 352 0.154036 14 N pz
Vector 42 Occ=2.000000D+00 E=-5.662010D-01
MO Center= 6.4D-01, 9.5D-01, 5.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.250681 11 N px 255 0.165266 11 N px
263 0.157191 11 N px
Vector 43 Occ=2.000000D+00 E=-5.583909D-01
MO Center= -1.7D+00, -8.3D-01, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.235924 24 O s 559 0.199233 24 O s
288 0.183384 12 N px 560 -0.152420 24 O px
Vector 44 Occ=2.000000D+00 E=-5.538988D-01
MO Center= -4.9D-02, 1.7D+00, 1.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.185877 21 O s 491 0.155941 21 O s
260 -0.152838 11 N py
Vector 45 Occ=2.000000D+00 E=-5.501868D-01
MO Center= 7.7D-01, -5.1D-03, -4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.204213 19 O s 347 -0.197345 14 N py
408 -0.165226 18 O s 433 0.157517 19 O s
534 0.153428 23 O s
Vector 46 Occ=2.000000D+00 E=-5.330919D-01
MO Center= -7.4D-02, -2.9D-01, 1.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.155800 11 N s
Vector 47 Occ=2.000000D+00 E=-5.147010D-01
MO Center= -1.8D-01, 5.7D-01, 6.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.179070 20 O s 495 -0.174645 21 O s
260 0.158154 11 N py
Vector 48 Occ=2.000000D+00 E=-4.858693D-01
MO Center= -5.0D-01, -3.6D-01, -9.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.149969 3 C py 202 -0.140486 9 N py
37 -0.136579 2 C py
Vector 49 Occ=2.000000D+00 E=-4.799292D-01
MO Center= -3.0D-01, -2.4D+00, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.244425 1 C py 319 -0.230992 13 O pz
101 0.201769 4 C s 96 -0.200547 4 C pz
323 -0.200778 13 O pz 266 -0.196488 11 N s
315 -0.157379 13 O pz 208 -0.154328 9 N s
Vector 50 Occ=2.000000D+00 E=-4.693466D-01
MO Center= -2.9D-02, -1.2D+00, -3.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.135975 13 O px 65 -0.134928 3 C px
230 -0.128355 10 C px 186 -0.127167 8 H s
Vector 51 Occ=2.000000D+00 E=-4.556758D-01
MO Center= -2.1D-01, 1.3D+00, -7.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.223278 10 C px 226 0.158167 10 C px
370 -0.153500 15 H s 390 0.150668 17 H s
Vector 52 Occ=2.000000D+00 E=-4.435295D-01
MO Center= -3.4D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.223900 16 H s 231 -0.220274 10 C py
266 -0.201426 11 N s 227 -0.157645 10 C py
379 0.153378 16 H s
Vector 53 Occ=2.000000D+00 E=-4.354967D-01
MO Center= -4.1D-01, -3.1D+00, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.245777 13 O px 320 -0.215919 13 O s
321 0.193546 13 O px 313 0.172309 13 O px
98 -0.170768 4 C px 94 -0.169232 4 C px
Vector 54 Occ=2.000000D+00 E=-4.130900D-01
MO Center= -2.2D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.277886 11 N s 16 -0.239902 1 C py
319 -0.227619 13 O pz 323 -0.202658 13 O pz
101 -0.199125 4 C s 9 0.163805 1 C pz
154 0.156321 6 C pz 315 -0.155482 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.598723D-01
MO Center= 4.1D-01, -2.3D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.192583 18 O px 409 0.170351 18 O px
406 0.165808 18 O py 410 0.157344 18 O py
Vector 56 Occ=2.000000D+00 E=-3.570063D-01
MO Center= 1.9D+00, 2.1D-01, -8.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.278385 19 O pz 16 0.263709 1 C py
440 0.255508 19 O pz 407 -0.250425 18 O pz
411 -0.225773 18 O pz 353 0.210341 14 N s
432 0.191835 19 O pz 155 -0.177079 6 C s
403 -0.172025 18 O pz 208 -0.160179 9 N s
Vector 57 Occ=2.000000D+00 E=-3.539921D-01
MO Center= -1.6D+00, 4.2D-01, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.252717 23 O pz 537 0.231033 23 O pz
266 -0.196321 11 N s 529 0.174612 23 O pz
531 -0.159090 23 O px 562 -0.153159 24 O pz
535 -0.151391 23 O px
Vector 58 Occ=2.000000D+00 E=-3.527132D-01
MO Center= -9.2D-01, 3.1D-01, 6.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
562 0.223565 24 O pz 566 0.204725 24 O pz
160 0.183017 6 C px 533 -0.170129 23 O pz
434 -0.163047 19 O px 295 0.157457 12 N s
537 -0.154567 23 O pz 531 -0.153401 23 O px
558 0.154035 24 O pz 438 -0.150941 19 O px
Vector 59 Occ=2.000000D+00 E=-3.476937D-01
MO Center= 2.7D-01, 5.2D-02, -2.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.239311 19 O px 438 0.227349 19 O px
353 0.197096 14 N s 430 0.167466 19 O px
Vector 60 Occ=2.000000D+00 E=-3.425315D-01
MO Center= 4.8D-01, 1.9D+00, 1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.396344 9 N s 494 0.258888 21 O pz
16 -0.239546 1 C py 498 0.235684 21 O pz
465 0.199255 20 O pz 490 0.181694 21 O pz
101 -0.177537 4 C s 469 0.171806 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.352381D-01
MO Center= -1.1D+00, -1.1D-03, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.254395 24 O py 565 0.230073 24 O py
531 0.186880 23 O px 557 0.177577 24 O py
535 0.176508 23 O px 406 -0.166376 18 O py
16 0.153226 1 C py 410 -0.150150 18 O py
Vector 62 Occ=2.000000D+00 E=-3.289084D-01
MO Center= 1.4D-01, 3.3D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.164015 20 O px 492 -0.150210 21 O px
Vector 63 Occ=2.000000D+00 E=-3.248418D-01
MO Center= 6.7D-01, 1.1D+00, 8.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
492 0.239772 21 O px 463 -0.231487 20 O px
496 0.217297 21 O px 467 -0.211523 20 O px
208 -0.168509 9 N s 488 0.164965 21 O px
459 -0.159540 20 O px
Vector 64 Occ=2.000000D+00 E=-3.170515D-01
MO Center= 3.0D-01, 4.8D-01, 8.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.220779 20 O py 266 -0.204354 11 N s
10 0.201580 1 C s 494 -0.198105 21 O pz
468 0.196462 20 O py 498 -0.186198 21 O pz
460 0.155120 20 O py
Vector 65 Occ=2.000000D+00 E=-2.938132D-01
MO Center= -1.6D-02, 5.6D-01, 2.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.220620 9 N px 205 0.212358 9 N px
494 0.163188 21 O pz 498 0.155164 21 O pz
Vector 66 Occ=2.000000D+00 E=-2.905179D-01
MO Center= -9.9D-03, 5.6D-01, 2.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.234678 9 N px 205 0.235119 9 N px
197 0.157865 9 N px
Vector 67 Occ=0.000000D+00 E=-1.372021D-01
MO Center= 8.1D-04, -6.7D-01, -2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.206786 3 C pz 129 -0.202876 5 C pz
352 0.202963 14 N pz 294 -0.178779 12 N pz
348 0.178758 14 N pz 67 0.168547 3 C pz
125 -0.162447 5 C pz 440 -0.162439 19 O pz
290 -0.157948 12 N pz 133 -0.155484 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.297993D-01
MO Center= -2.9D-01, -3.7D-02, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.242902 1 C pz 16 0.227190 1 C py
294 -0.226515 12 N pz 266 -0.223793 11 N s
352 -0.210217 14 N pz 290 -0.199320 12 N pz
348 -0.184971 14 N pz 566 0.181000 24 O pz
9 0.178834 1 C pz 101 0.176733 4 C s
Vector 69 Occ=0.000000D+00 E=-6.392913D-02
MO Center= 4.4D-01, 1.4D+00, 8.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.523000 14 N s 263 0.386384 11 N px
17 0.337503 1 C pz 259 0.329038 11 N px
496 -0.237720 21 O px 467 -0.229693 20 O px
295 -0.227558 12 N s 16 -0.223864 1 C py
255 0.220321 11 N px 492 -0.203497 21 O px
Vector 70 Occ=0.000000D+00 E=-5.793051D-02
MO Center= 8.9D-02, -6.5D-01, -8.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.485501 11 N s 100 -0.349211 4 C pz
17 -0.300976 1 C pz 96 -0.241107 4 C pz
104 -0.223834 4 C pz 13 -0.214976 1 C pz
237 -0.214939 10 C s 158 0.203317 6 C pz
16 0.200992 1 C py 352 -0.183388 14 N pz
Vector 71 Occ=0.000000D+00 E=-4.693416D-02
MO Center= -4.2D-01, -7.8D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.489943 6 C pz 133 -0.456251 5 C pz
46 -0.343876 2 C pz 42 -0.323110 2 C pz
158 0.294897 6 C pz 129 -0.261873 5 C pz
294 0.252720 12 N pz 75 0.232021 3 C pz
290 0.213714 12 N pz 38 -0.210279 2 C pz
Vector 72 Occ=0.000000D+00 E=-4.058087D-02
MO Center= 9.5D-01, -4.5D+00, -7.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.227267 8 H s 518 1.058439 22 H s
131 -0.834294 5 C px 517 0.640928 22 H s
160 0.577040 6 C px 295 -0.500487 12 N s
103 0.481624 4 C py 178 0.455820 7 H s
97 -0.430600 4 C s 130 -0.419839 5 C s
Vector 73 Occ=0.000000D+00 E=-1.411905D-02
MO Center= -9.3D-01, 3.3D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.930204 10 C s 382 -2.325616 16 H s
353 1.273862 14 N s 178 -1.190571 7 H s
208 -1.157011 9 N s 233 1.102655 10 C s
73 -0.939188 3 C px 44 0.881616 2 C px
160 -0.871342 6 C px 74 -0.821699 3 C py
Vector 74 Occ=0.000000D+00 E= 3.044017D-03
MO Center= 4.0D-01, -1.4D+00, -9.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.237050 8 H s 178 -2.685679 7 H s
131 -2.637903 5 C px 16 -2.574279 1 C py
73 -2.545671 3 C px 237 -2.177932 10 C s
101 -1.696274 4 C s 208 1.528595 9 N s
15 -1.458154 1 C px 74 -1.424424 3 C py
Vector 75 Occ=0.000000D+00 E= 6.702915D-03
MO Center= -2.2D+00, -1.7D+00, 6.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.944059 7 H s 73 2.800067 3 C px
44 -1.521766 2 C px 72 -1.461475 3 C s
15 1.447762 1 C px 353 1.330531 14 N s
131 1.288158 5 C px 160 -1.183193 6 C px
101 -1.051884 4 C s 74 1.032139 3 C py
Vector 76 Occ=0.000000D+00 E= 1.173725D-02
MO Center= 4.8D-01, -1.1D-01, -1.4D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.490342 10 C s 188 3.703997 8 H s
131 -2.787782 5 C px 160 2.419474 6 C px
518 -1.499380 22 H s 103 -1.398031 4 C py
353 -1.377348 14 N s 372 -1.298735 15 H s
15 -1.281637 1 C px 392 -1.201732 17 H s
Vector 77 Occ=0.000000D+00 E= 2.711888D-02
MO Center= -5.3D-04, 6.6D-01, -6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.150862 16 H s 295 2.635778 12 N s
208 -2.549230 9 N s 17 2.143101 1 C pz
372 -1.706505 15 H s 392 -1.640066 17 H s
46 -1.609257 2 C pz 160 -1.579147 6 C px
15 1.504446 1 C px 269 -1.424225 11 N pz
Vector 78 Occ=0.000000D+00 E= 3.296217D-02
MO Center= -3.5D-01, 5.3D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.607817 2 C px 295 2.914905 12 N s
353 -2.912576 14 N s 160 2.556598 6 C px
392 2.536076 17 H s 178 1.646115 7 H s
45 -1.602023 2 C py 16 1.475336 1 C py
372 -1.477802 15 H s 188 -1.366339 8 H s
Vector 79 Occ=0.000000D+00 E= 3.883800D-02
MO Center= -4.4D-01, -3.4D-01, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.303097 15 H s 133 -1.374561 5 C pz
382 -1.329424 16 H s 162 1.310114 6 C pz
392 -1.108087 17 H s 295 -0.922675 12 N s
237 0.909017 10 C s 238 0.825449 10 C px
45 0.789508 2 C py 268 0.765428 11 N py
Vector 80 Occ=0.000000D+00 E= 4.936300D-02
MO Center= -2.0D-01, 5.2D-01, -7.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.738480 4 C py 237 3.395955 10 C s
44 -3.099207 2 C px 132 -2.681914 5 C py
372 -2.676263 15 H s 101 -2.416600 4 C s
16 -2.326131 1 C py 392 2.167338 17 H s
188 -2.106308 8 H s 518 2.013699 22 H s
Vector 81 Occ=0.000000D+00 E= 5.596018D-02
MO Center= 2.4D-01, -2.4D+00, -7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.556472 7 H s 132 2.424104 5 C py
103 2.407121 4 C py 188 2.396143 8 H s
159 -2.202087 6 C s 518 2.115566 22 H s
160 2.064103 6 C px 372 1.949045 15 H s
44 1.894312 2 C px 324 1.902457 13 O s
Vector 82 Occ=0.000000D+00 E= 5.884158D-02
MO Center= 2.4D-01, -4.5D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.844266 6 C px 16 -4.537699 1 C py
237 4.192374 10 C s 188 -3.236235 8 H s
353 -2.511519 14 N s 392 -2.457319 17 H s
15 -2.433701 1 C px 208 2.424206 9 N s
101 -2.352270 4 C s 74 -2.204201 3 C py
Vector 83 Occ=0.000000D+00 E= 6.780965D-02
MO Center= -7.3D-01, -1.1D+00, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.206649 1 C py 295 -3.782024 12 N s
237 -3.493043 10 C s 103 2.776413 4 C py
46 2.420969 2 C pz 101 2.428018 4 C s
266 -2.356010 11 N s 44 -2.270846 2 C px
162 2.081065 6 C pz 132 2.059661 5 C py
Vector 84 Occ=0.000000D+00 E= 6.938492D-02
MO Center= 3.5D-02, -1.5D+00, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.595220 1 C py 132 2.652913 5 C py
15 -1.751368 1 C px 101 1.755160 4 C s
353 1.660265 14 N s 372 -1.551477 15 H s
75 -1.514126 3 C pz 382 1.485359 16 H s
161 -1.464961 6 C py 188 1.405073 8 H s
Vector 85 Occ=0.000000D+00 E= 7.524192D-02
MO Center= 2.6D-01, -6.7D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.429635 8 H s 132 3.365150 5 C py
266 -2.665143 11 N s 382 -2.574645 16 H s
295 -2.379756 12 N s 44 -2.210501 2 C px
392 2.198511 17 H s 161 -2.099348 6 C py
470 2.030248 20 O s 17 1.977813 1 C pz
Vector 86 Occ=0.000000D+00 E= 8.246312D-02
MO Center= -8.1D-02, -2.6D-01, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.283653 1 C py 160 -3.897528 6 C px
208 -3.131498 9 N s 101 3.022067 4 C s
103 2.627639 4 C py 210 2.622415 9 N py
353 2.449253 14 N s 132 2.112577 5 C py
73 -2.090248 3 C px 162 2.025617 6 C pz
Vector 87 Occ=0.000000D+00 E= 8.921508D-02
MO Center= -4.0D-01, -1.5D+00, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.639263 14 N s 295 -4.666726 12 N s
567 3.279979 24 O s 103 -3.255076 4 C py
162 3.017047 6 C pz 208 2.698350 9 N s
102 -2.542249 4 C px 17 -2.279832 1 C pz
441 -2.244270 19 O s 160 -2.112036 6 C px
Vector 88 Occ=0.000000D+00 E= 8.975412D-02
MO Center= -6.0D-01, -1.2D+00, -7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.541875 10 C s 16 -7.666701 1 C py
101 -4.907608 4 C s 266 4.755690 11 N s
353 3.482554 14 N s 103 -3.140462 4 C py
208 -2.934982 9 N s 104 2.590446 4 C pz
178 -2.312147 7 H s 161 -2.252446 6 C py
Vector 89 Occ=0.000000D+00 E= 9.460639D-02
MO Center= 2.3D-01, -3.0D-01, -8.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.905569 8 H s 208 6.595320 9 N s
16 -5.486293 1 C py 103 -5.413017 4 C py
131 -5.375015 5 C px 266 5.328225 11 N s
101 -4.219818 4 C s 382 3.947993 16 H s
14 -3.321054 1 C s 161 -3.098864 6 C py
Vector 90 Occ=0.000000D+00 E= 9.851079D-02
MO Center= -9.9D-01, -7.6D-01, -6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.962128 10 C s 16 -6.304564 1 C py
15 -6.064974 1 C px 73 -6.083030 3 C px
178 -5.846048 7 H s 131 -4.847378 5 C px
74 -4.638960 3 C py 160 3.943926 6 C px
382 -3.823823 16 H s 44 3.802181 2 C px
Vector 91 Occ=0.000000D+00 E= 1.048530D-01
MO Center= 2.6D-01, -3.1D-01, -8.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.394215 14 N s 412 -5.269890 18 O s
295 -4.741169 12 N s 237 3.180664 10 C s
392 -2.621571 17 H s 355 -2.567426 14 N py
46 2.414191 2 C pz 238 2.082244 10 C px
354 2.090999 14 N px 160 -2.058195 6 C px
Vector 92 Occ=0.000000D+00 E= 1.067023D-01
MO Center= 2.6D-01, -5.9D-01, -6.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.588139 11 N s 131 5.138040 5 C px
73 4.777337 3 C px 16 -4.688417 1 C py
188 -4.677676 8 H s 101 -4.176746 4 C s
102 -3.373545 4 C px 178 3.259574 7 H s
132 -2.879787 5 C py 211 -2.597772 9 N pz
Vector 93 Occ=0.000000D+00 E= 1.095999D-01
MO Center= -1.4D+00, -5.8D-01, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.364728 10 C s 16 7.254523 1 C py
178 6.291781 7 H s 74 5.476016 3 C py
73 5.297555 3 C px 295 4.755741 12 N s
208 -4.585134 9 N s 101 4.205253 4 C s
266 -3.811041 11 N s 211 3.521321 9 N pz
Vector 94 Occ=0.000000D+00 E= 1.159080D-01
MO Center= -1.9D-01, 1.8D-02, 7.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.550705 11 N s 208 -4.771482 9 N s
268 -4.706107 11 N py 101 -4.566098 4 C s
131 -4.335784 5 C px 499 4.217794 21 O s
14 -4.025196 1 C s 16 -4.029093 1 C py
160 3.934096 6 C px 188 3.674517 8 H s
Vector 95 Occ=0.000000D+00 E= 1.183023D-01
MO Center= -1.3D-01, 4.8D-01, -8.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.516936 10 C s 131 -4.684589 5 C px
188 4.397171 8 H s 295 -4.117797 12 N s
392 -2.726894 17 H s 178 2.514500 7 H s
211 2.477978 9 N pz 160 2.418960 6 C px
210 -2.403137 9 N py 412 2.207026 18 O s
Vector 96 Occ=0.000000D+00 E= 1.251375D-01
MO Center= 4.8D-01, -1.5D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.536695 11 N py 470 4.693423 20 O s
266 -4.290793 11 N s 353 4.264293 14 N s
499 -3.675087 21 O s 208 2.986968 9 N s
211 2.799434 9 N pz 15 2.541047 1 C px
16 2.368965 1 C py 45 -2.312717 2 C py
Vector 97 Occ=0.000000D+00 E= 1.300657D-01
MO Center= -2.3D-01, 1.8D+00, -7.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.778386 11 N s 208 -9.663660 9 N s
237 9.421347 10 C s 16 -7.246930 1 C py
382 6.745535 16 H s 101 -6.279825 4 C s
211 -4.940995 9 N pz 269 -4.770816 11 N pz
210 -4.660643 9 N py 372 -4.547427 15 H s
Vector 98 Occ=0.000000D+00 E= 1.361216D-01
MO Center= -4.6D-01, -8.5D-02, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.920692 6 C px 16 -4.637171 1 C py
162 -4.499936 6 C pz 392 4.499075 17 H s
101 -4.204814 4 C s 208 4.169354 9 N s
178 4.035017 7 H s 238 -3.926438 10 C px
372 -3.843975 15 H s 295 -2.860032 12 N s
Vector 99 Occ=0.000000D+00 E= 1.378876D-01
MO Center= -2.1D-01, 7.3D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.762735 1 C py 101 14.891300 4 C s
237 -10.030461 10 C s 160 -9.805504 6 C px
266 -9.466613 11 N s 15 5.958991 1 C px
46 -5.913490 2 C pz 74 5.515121 3 C py
295 5.368086 12 N s 17 5.301307 1 C pz
Vector 100 Occ=0.000000D+00 E= 1.397789D-01
MO Center= -9.5D-01, -9.9D-01, -9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.505963 2 C px 16 10.805909 1 C py
101 8.220675 4 C s 295 7.318551 12 N s
73 -7.266061 3 C px 132 6.859231 5 C py
567 -6.523253 24 O s 15 -6.454715 1 C px
159 -4.679341 6 C s 103 -4.429325 4 C py
Vector 101 Occ=0.000000D+00 E= 1.444120D-01
MO Center= -3.6D-01, 3.9D-01, -6.8D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.121436 1 C py 208 -13.313997 9 N s
101 10.575440 4 C s 160 -10.035464 6 C px
237 -9.174251 10 C s 353 7.293069 14 N s
162 7.191427 6 C pz 74 6.232527 3 C py
15 6.069403 1 C px 17 -5.623956 1 C pz
Vector 102 Occ=0.000000D+00 E= 1.488371D-01
MO Center= -1.2D-01, 1.4D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.094644 1 C py 44 8.540619 2 C px
15 -7.092082 1 C px 101 6.974406 4 C s
237 -6.437208 10 C s 132 6.239160 5 C py
295 5.489932 12 N s 73 -4.985568 3 C px
102 4.658479 4 C px 208 -4.619053 9 N s
Vector 103 Occ=0.000000D+00 E= 1.522001D-01
MO Center= -3.3D-01, -3.6D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.569447 5 C px 160 -5.349510 6 C px
15 5.110093 1 C px 188 -4.858970 8 H s
353 4.780903 14 N s 46 -3.721961 2 C pz
567 3.701037 24 O s 296 3.415815 12 N px
17 3.398387 1 C pz 44 -3.335102 2 C px
Vector 104 Occ=0.000000D+00 E= 1.560756D-01
MO Center= 5.8D-01, 3.9D-02, -4.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.291223 11 N s 353 10.968852 14 N s
208 -6.472429 9 N s 74 -5.550468 3 C py
103 5.566339 4 C py 499 -5.160774 21 O s
101 -5.066327 4 C s 160 -5.003541 6 C px
237 -4.769056 10 C s 470 4.600422 20 O s
Vector 105 Occ=0.000000D+00 E= 1.622332D-01
MO Center= 4.6D-01, 7.3D-01, -8.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.885976 14 N s 295 -8.600776 12 N s
44 -6.217075 2 C px 45 5.983284 2 C py
392 -5.694485 17 H s 441 -4.993258 19 O s
266 4.479653 11 N s 16 -3.884206 1 C py
132 -3.849093 5 C py 73 3.790237 3 C px
Vector 106 Occ=0.000000D+00 E= 1.671481D-01
MO Center= -8.3D-01, -1.1D-01, 2.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.201296 12 N s 103 6.575876 4 C py
74 -5.974597 3 C py 266 5.710559 11 N s
16 -5.431348 1 C py 101 -5.292340 4 C s
132 -5.242626 5 C py 567 -5.095571 24 O s
237 4.881554 10 C s 412 -4.423609 18 O s
Vector 107 Occ=0.000000D+00 E= 1.701144D-01
MO Center= 2.1D-01, 5.6D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.361030 11 N s 353 -9.778544 14 N s
208 -9.389299 9 N s 412 5.302883 18 O s
237 -5.188980 10 C s 46 -5.145181 2 C pz
269 -4.909865 11 N pz 17 4.810801 1 C pz
470 4.736482 20 O s 211 -4.413306 9 N pz
Vector 108 Occ=0.000000D+00 E= 1.735693D-01
MO Center= -3.4D-01, 9.5D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.198554 14 N s 160 -11.870425 6 C px
16 10.434399 1 C py 208 -8.599049 9 N s
101 6.718979 4 C s 237 -5.860254 10 C s
441 -5.344296 19 O s 17 5.178725 1 C pz
46 -4.751942 2 C pz 132 4.405536 5 C py
Vector 109 Occ=0.000000D+00 E= 1.781703D-01
MO Center= -4.7D-02, -1.4D+00, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.570265 12 N s 74 9.903060 3 C py
103 -9.518947 4 C py 45 -8.577867 2 C py
208 -8.043965 9 N s 44 7.113112 2 C px
16 6.958976 1 C py 266 6.326704 11 N s
132 6.043940 5 C py 17 5.434127 1 C pz
Vector 110 Occ=0.000000D+00 E= 1.839562D-01
MO Center= 1.0D-03, -2.1D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.072106 1 C py 101 10.501218 4 C s
17 9.486508 1 C pz 208 -9.359283 9 N s
15 8.976727 1 C px 46 -7.846414 2 C pz
160 -6.874041 6 C px 72 5.584301 3 C s
266 -5.504244 11 N s 162 -5.111822 6 C pz
Vector 111 Occ=0.000000D+00 E= 1.861848D-01
MO Center= -4.6D-01, -4.6D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.784083 12 N s 44 17.969949 2 C px
160 13.290074 6 C px 15 -9.504884 1 C px
353 -9.243609 14 N s 45 -6.493623 2 C py
46 -6.426624 2 C pz 567 -5.495609 24 O s
538 -5.314927 23 O s 412 4.977221 18 O s
Vector 112 Occ=0.000000D+00 E= 1.880119D-01
MO Center= 3.6D-01, -6.0D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.345564 19 O s 162 -8.939079 6 C pz
208 -8.284288 9 N s 355 -7.774394 14 N py
353 -7.676655 14 N s 132 -7.040507 5 C py
266 6.405543 11 N s 161 6.349664 6 C py
17 6.273786 1 C pz 74 -5.811284 3 C py
Vector 113 Occ=0.000000D+00 E= 1.966081D-01
MO Center= -1.9D-01, 5.1D-01, -8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.912326 11 N s 16 -15.953944 1 C py
237 15.761341 10 C s 101 -12.657310 4 C s
208 -11.925746 9 N s 268 -5.669012 11 N py
132 -5.161238 5 C py 44 -5.019297 2 C px
14 -4.688216 1 C s 239 -4.586293 10 C py
Vector 114 Occ=0.000000D+00 E= 2.085339D-01
MO Center= -4.5D-01, 9.4D-02, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.529575 11 N s 160 4.490028 6 C px
208 -4.397347 9 N s 567 -3.421989 24 O s
392 3.240242 17 H s 538 3.241934 23 O s
382 -2.988035 16 H s 353 -2.900158 14 N s
15 -2.863284 1 C px 297 -2.717237 12 N py
Vector 115 Occ=0.000000D+00 E= 2.086770D-01
MO Center= -3.8D-01, -7.4D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.204543 6 C px 16 -11.345243 1 C py
353 -11.146393 14 N s 101 -8.031683 4 C s
15 -6.235259 1 C px 237 6.183355 10 C s
74 -5.970144 3 C py 567 -4.980815 24 O s
297 -4.941823 12 N py 162 -4.699240 6 C pz
Vector 116 Occ=0.000000D+00 E= 2.144206D-01
MO Center= 6.9D-01, -5.0D-01, -4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.938565 1 C py 353 -17.296422 14 N s
101 13.947891 4 C s 295 -10.491833 12 N s
266 -9.978154 11 N s 237 -9.404603 10 C s
160 8.573046 6 C px 268 7.567424 11 N py
72 7.160035 3 C s 132 6.946707 5 C py
Vector 117 Occ=0.000000D+00 E= 2.207939D-01
MO Center= 5.5D-01, -3.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.969215 1 C pz 46 -6.091251 2 C pz
188 -5.827547 8 H s 131 5.573233 5 C px
161 -3.746926 6 C py 208 -3.382724 9 N s
162 -3.235432 6 C pz 16 3.125784 1 C py
297 -3.018143 12 N py 187 -2.711661 8 H s
Vector 118 Occ=0.000000D+00 E= 2.235333D-01
MO Center= 5.2D-01, -1.2D-02, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.221990 12 N s 44 8.853031 2 C px
45 -6.632586 2 C py 16 5.911140 1 C py
266 -5.364445 11 N s 538 -5.281185 23 O s
73 -4.831974 3 C px 101 4.656201 4 C s
441 -4.676086 19 O s 355 4.631717 14 N py
Vector 119 Occ=0.000000D+00 E= 2.295646D-01
MO Center= -6.6D-01, -4.0D-01, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.322585 6 C px 353 -10.463574 14 N s
237 -7.995230 10 C s 44 7.948918 2 C px
15 -7.456251 1 C px 16 6.594615 1 C py
161 6.211180 6 C py 412 5.089925 18 O s
178 4.870530 7 H s 208 -4.635418 9 N s
Vector 120 Occ=0.000000D+00 E= 2.324374D-01
MO Center= 6.7D-02, -1.2D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.789120 1 C py 266 -12.473243 11 N s
17 -11.378745 1 C pz 101 10.453539 4 C s
44 8.924834 2 C px 353 8.104945 14 N s
162 8.045223 6 C pz 159 -7.746598 6 C s
46 7.059512 2 C pz 15 -6.771081 1 C px
Vector 121 Occ=0.000000D+00 E= 2.368036D-01
MO Center= -4.4D-01, 3.5D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.544235 1 C py 160 -8.714643 6 C px
353 7.367418 14 N s 101 6.961255 4 C s
295 5.535148 12 N s 43 -4.897324 2 C s
131 4.101157 5 C px 266 -4.106020 11 N s
15 3.859398 1 C px 161 -3.743078 6 C py
Vector 122 Occ=0.000000D+00 E= 2.444774D-01
MO Center= -3.7D-01, -1.6D+00, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.710203 1 C py 45 6.982448 2 C py
103 6.831672 4 C py 74 -5.879263 3 C py
132 5.761471 5 C py 297 -4.964275 12 N py
237 -4.929504 10 C s 101 4.316725 4 C s
188 4.212808 8 H s 208 -3.972977 9 N s
Vector 123 Occ=0.000000D+00 E= 2.466652D-01
MO Center= -8.2D-01, 3.7D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.913185 1 C px 44 -11.601614 2 C px
237 -7.645471 10 C s 295 -7.233460 12 N s
160 -7.071994 6 C px 161 6.857086 6 C py
45 6.658671 2 C py 73 6.059868 3 C px
353 -5.452484 14 N s 159 4.931518 6 C s
Vector 124 Occ=0.000000D+00 E= 2.540107D-01
MO Center= -3.1D-01, -6.1D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.724982 12 N s 45 -9.025888 2 C py
160 -8.191069 6 C px 16 7.954986 1 C py
131 7.628491 5 C px 162 7.407854 6 C pz
74 7.027169 3 C py 103 -6.972605 4 C py
297 6.830224 12 N py 538 -6.821103 23 O s
Vector 125 Occ=0.000000D+00 E= 2.580229D-01
MO Center= -1.4D-01, 4.4D-02, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.916107 1 C py 237 -15.474330 10 C s
101 12.161741 4 C s 208 -8.278788 9 N s
74 7.843473 3 C py 44 6.836456 2 C px
131 6.773079 5 C px 103 -5.909579 4 C py
132 5.837918 5 C py 72 5.679111 3 C s
Vector 126 Occ=0.000000D+00 E= 2.620783D-01
MO Center= 4.7D-02, -1.4D+00, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.671246 1 C py 101 17.285588 4 C s
266 -16.826497 11 N s 17 14.346820 1 C pz
132 12.642939 5 C py 74 10.219182 3 C py
160 -8.103591 6 C px 46 -8.061436 2 C pz
208 -7.058983 9 N s 43 -6.781450 2 C s
Vector 127 Occ=0.000000D+00 E= 2.644678D-01
MO Center= -4.2D-01, 8.0D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.344270 10 C s 16 -14.193979 1 C py
101 -10.662463 4 C s 210 -7.398140 9 N py
73 6.106725 3 C px 72 -5.576422 3 C s
132 -5.369554 5 C py 266 5.235195 11 N s
295 5.131621 12 N s 14 -4.970755 1 C s
Vector 128 Occ=0.000000D+00 E= 2.714686D-01
MO Center= -3.0D-01, 4.6D-02, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 19.945436 1 C pz 46 -14.945614 2 C pz
208 -12.765489 9 N s 16 11.463732 1 C py
162 -11.475787 6 C pz 211 -8.739645 9 N pz
295 7.499637 12 N s 101 7.016360 4 C s
237 -6.479029 10 C s 75 6.339462 3 C pz
Vector 129 Occ=0.000000D+00 E= 2.744086D-01
MO Center= 2.6D-01, -7.6D-02, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.459889 10 C s 15 -9.783688 1 C px
208 -9.560532 9 N s 266 7.498139 11 N s
17 -6.740282 1 C pz 161 -6.761255 6 C py
132 6.092154 5 C py 353 5.923500 14 N s
233 5.714926 10 C s 44 4.428952 2 C px
Vector 130 Occ=0.000000D+00 E= 2.781981D-01
MO Center= -1.2D-01, -1.1D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 6.446529 12 N py 15 6.360091 1 C px
266 -5.733251 11 N s 45 -5.627995 2 C py
74 5.516682 3 C py 353 -5.411126 14 N s
538 -4.753170 23 O s 237 4.615326 10 C s
268 -4.594227 11 N py 208 4.543442 9 N s
Vector 131 Occ=0.000000D+00 E= 2.821521D-01
MO Center= -4.5D-01, 3.1D-01, 2.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.007340 9 N s 16 -20.869905 1 C py
101 -12.763931 4 C s 233 -6.385159 10 C s
162 -5.763247 6 C pz 160 5.620582 6 C px
237 -5.033546 10 C s 132 -4.655557 5 C py
131 -4.554987 5 C px 74 -4.403693 3 C py
Vector 132 Occ=0.000000D+00 E= 2.867437D-01
MO Center= 8.1D-01, -1.0D-01, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 19.627154 14 N s 208 17.807652 9 N s
161 -15.211490 6 C py 15 -13.037233 1 C px
16 -10.168116 1 C py 355 10.066072 14 N py
441 -9.340146 19 O s 101 -8.897455 4 C s
295 -7.485345 12 N s 354 -7.011135 14 N px
Vector 133 Occ=0.000000D+00 E= 2.920341D-01
MO Center= -7.1D-01, -4.7D-01, -7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.862890 1 C py 15 14.144552 1 C px
160 -12.855730 6 C px 131 9.351867 5 C px
295 8.980479 12 N s 101 8.451165 4 C s
43 -8.159250 2 C s 237 -7.388014 10 C s
73 6.867653 3 C px 74 5.640598 3 C py
Vector 134 Occ=0.000000D+00 E= 2.958106D-01
MO Center= -6.3D-01, -4.9D-01, -4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.565452 9 N s 73 10.684875 3 C px
16 -8.091681 1 C py 266 -7.170893 11 N s
178 6.629005 7 H s 102 -4.093857 4 C px
131 4.113262 5 C px 101 -3.796131 4 C s
177 3.689796 7 H s 269 3.363418 11 N pz
Vector 135 Occ=0.000000D+00 E= 2.973404D-01
MO Center= 4.3D-01, -1.4D+00, -7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.877320 11 N s 208 -15.729633 9 N s
131 11.056632 5 C px 188 -9.539914 8 H s
132 -9.379549 5 C py 73 7.799016 3 C px
102 -7.755772 4 C px 295 -6.416723 12 N s
43 5.886989 2 C s 159 5.724652 6 C s
Vector 136 Occ=0.000000D+00 E= 3.032777D-01
MO Center= 3.3D-01, -1.5D+00, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 8.538771 13 O s 297 -5.313213 12 N py
45 4.799934 2 C py 15 -4.452009 1 C px
237 -4.426914 10 C s 296 -3.842581 12 N px
567 -3.732231 24 O s 412 -3.713579 18 O s
517 -3.710702 22 H s 44 3.502300 2 C px
Vector 137 Occ=0.000000D+00 E= 3.085677D-01
MO Center= -1.9D-01, 3.2D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.264420 9 N s 16 -16.599790 1 C py
266 -12.390400 11 N s 44 -9.571906 2 C px
101 -7.235921 4 C s 132 -6.923950 5 C py
295 -6.679740 12 N s 353 -6.296744 14 N s
268 6.223881 11 N py 159 5.559895 6 C s
Vector 138 Occ=0.000000D+00 E= 3.179499D-01
MO Center= 3.4D-01, 2.4D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.667272 9 N s 355 8.077123 14 N py
161 -7.082680 6 C py 297 -6.708764 12 N py
266 -6.394426 11 N s 132 5.953940 5 C py
46 5.838228 2 C pz 15 -5.663283 1 C px
269 5.638147 11 N pz 17 -5.522166 1 C pz
Vector 139 Occ=0.000000D+00 E= 3.189422D-01
MO Center= -4.7D-01, -1.4D-01, 4.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.418532 11 N s 295 10.413117 12 N s
45 -9.426191 2 C py 74 8.363030 3 C py
73 7.975922 3 C px 15 7.881919 1 C px
296 7.512060 12 N px 178 6.681017 7 H s
353 6.708580 14 N s 355 -6.446281 14 N py
Vector 140 Occ=0.000000D+00 E= 3.227058D-01
MO Center= 9.4D-01, 9.3D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 30.324386 11 N s 16 -17.773249 1 C py
101 -16.077797 4 C s 211 -11.991889 9 N pz
160 8.733705 6 C px 269 -7.178380 11 N pz
162 -6.337117 6 C pz 353 -5.779825 14 N s
267 -5.697998 11 N px 268 -5.277220 11 N py
Vector 141 Occ=0.000000D+00 E= 3.241847D-01
MO Center= -7.9D-01, 2.6D-01, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.262556 1 C py 160 -15.724668 6 C px
15 14.298804 1 C px 101 13.195864 4 C s
208 -12.165597 9 N s 237 -9.012555 10 C s
354 8.039657 14 N px 266 -7.992263 11 N s
45 7.706939 2 C py 44 -7.622858 2 C px
Vector 142 Occ=0.000000D+00 E= 3.293467D-01
MO Center= -9.8D-02, -2.5D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.773691 1 C py 101 17.583609 4 C s
266 -15.353793 11 N s 208 -9.632014 9 N s
132 9.089013 5 C py 297 -7.555884 12 N py
160 -7.347421 6 C px 44 6.842126 2 C px
211 6.730297 9 N pz 353 6.388802 14 N s
Vector 143 Occ=0.000000D+00 E= 3.340129D-01
MO Center= 4.1D-01, 7.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.231682 10 C s 16 -11.942297 1 C py
208 11.002022 9 N s 101 -9.421452 4 C s
210 -7.871493 9 N py 160 7.388551 6 C px
44 -6.242176 2 C px 295 -5.009808 12 N s
14 -4.775588 1 C s 73 4.668534 3 C px
Vector 144 Occ=0.000000D+00 E= 3.348959D-01
MO Center= 6.2D-02, 9.2D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 37.741100 11 N s 16 -20.694440 1 C py
101 -18.969152 4 C s 210 -16.207251 9 N py
44 -10.987465 2 C px 211 -8.977613 9 N pz
269 -8.304725 11 N pz 237 7.560203 10 C s
295 -7.170329 12 N s 14 -6.985885 1 C s
Vector 145 Occ=0.000000D+00 E= 3.464535D-01
MO Center= -2.4D-01, 1.9D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.361160 1 C py 101 20.190876 4 C s
266 -18.634714 11 N s 160 -12.848463 6 C px
208 -10.864339 9 N s 131 9.552415 5 C px
237 -8.559526 10 C s 14 7.676519 1 C s
72 7.628010 3 C s 211 7.407111 9 N pz
Vector 146 Occ=0.000000D+00 E= 3.470540D-01
MO Center= -4.3D-01, -4.0D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.528801 1 C py 101 13.514363 4 C s
266 -13.066597 11 N s 210 -9.151614 9 N py
268 8.459905 11 N py 103 7.071148 4 C py
159 -6.854052 6 C s 297 -6.643492 12 N py
10 -5.016710 1 C s 17 4.925181 1 C pz
Vector 147 Occ=0.000000D+00 E= 3.502352D-01
MO Center= 2.9D-01, 3.1D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.813342 11 N s 16 -11.445244 1 C py
101 -10.190294 4 C s 237 9.277090 10 C s
160 -8.509941 6 C px 354 6.896435 14 N px
15 6.680851 1 C px 295 6.318558 12 N s
46 5.905943 2 C pz 355 -5.440335 14 N py
Vector 148 Occ=0.000000D+00 E= 3.530805D-01
MO Center= -1.9D-01, -3.7D-02, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.771229 11 N s 101 -14.264149 4 C s
353 12.979258 14 N s 16 -12.486979 1 C py
14 -9.034473 1 C s 324 7.829495 13 O s
45 -7.246670 2 C py 161 -6.863515 6 C py
211 -6.393395 9 N pz 15 -5.498699 1 C px
Vector 149 Occ=0.000000D+00 E= 3.588363D-01
MO Center= -9.8D-01, -3.3D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.911174 1 C py 237 -15.818169 10 C s
101 12.103987 4 C s 45 11.555085 2 C py
208 -10.830377 9 N s 103 9.847843 4 C py
268 7.308776 11 N py 74 -7.197948 3 C py
160 -5.861165 6 C px 44 -5.690604 2 C px
Vector 150 Occ=0.000000D+00 E= 3.660216D-01
MO Center= -3.0D-01, 4.7D-01, -7.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 36.153624 11 N s 208 -22.955931 9 N s
353 14.640611 14 N s 237 -10.632473 10 C s
210 -9.157370 9 N py 211 -7.315985 9 N pz
269 -6.858986 11 N pz 412 -5.665092 18 O s
161 -5.294127 6 C py 499 -4.808599 21 O s
Vector 151 Occ=0.000000D+00 E= 3.724570D-01
MO Center= 1.8D-01, 3.2D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.621811 11 N s 17 9.872085 1 C pz
208 -9.606037 9 N s 211 -8.486427 9 N pz
46 -7.633145 2 C pz 162 -6.694382 6 C pz
161 -6.560398 6 C py 298 5.390707 12 N pz
103 -5.324697 4 C py 101 -5.020961 4 C s
Vector 152 Occ=0.000000D+00 E= 3.791912D-01
MO Center= 5.2D-01, 3.5D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.339812 9 N s 266 -11.916976 11 N s
295 -10.672829 12 N s 44 -10.190961 2 C px
237 9.311110 10 C s 74 -9.028770 3 C py
103 7.868944 4 C py 16 -7.814271 1 C py
45 7.408485 2 C py 353 -6.633948 14 N s
Vector 153 Occ=0.000000D+00 E= 3.819717D-01
MO Center= -1.2D-01, 3.2D-02, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.375905 11 N s 16 -21.100108 1 C py
101 -16.303608 4 C s 208 -15.314927 9 N s
103 -12.909291 4 C py 211 -11.026664 9 N pz
295 10.287667 12 N s 268 -10.078112 11 N py
161 -9.690943 6 C py 45 -9.428661 2 C py
Vector 154 Occ=0.000000D+00 E= 3.844922D-01
MO Center= -1.1D-01, 8.9D-01, 8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.348481 9 N s 103 -14.895538 4 C py
74 10.389740 3 C py 269 9.795521 11 N pz
266 -9.379474 11 N s 297 8.915463 12 N py
499 -8.779357 21 O s 132 8.227054 5 C py
45 -7.450145 2 C py 161 -7.396627 6 C py
Vector 155 Occ=0.000000D+00 E= 3.914519D-01
MO Center= 4.1D-01, 1.0D+00, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 46.808854 11 N s 16 -23.957515 1 C py
101 -23.109715 4 C s 211 -14.836316 9 N pz
237 14.394243 10 C s 470 -13.822753 20 O s
268 -12.472017 11 N py 208 -11.649227 9 N s
72 -9.560477 3 C s 353 9.015155 14 N s
Vector 156 Occ=0.000000D+00 E= 3.967025D-01
MO Center= 7.6D-02, 5.2D-01, -9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.843870 1 C py 208 -27.339701 9 N s
17 16.018825 1 C pz 101 14.388546 4 C s
46 -10.963193 2 C pz 211 -10.509185 9 N pz
44 10.155209 2 C px 295 -9.532923 12 N s
355 -8.129076 14 N py 72 7.479274 3 C s
Vector 157 Occ=0.000000D+00 E= 4.006677D-01
MO Center= -1.8D-01, 3.4D-01, -4.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 20.019941 14 N s 266 -19.618569 11 N s
44 18.768302 2 C px 15 -15.875448 1 C px
295 13.735050 12 N s 296 -10.278939 12 N px
567 -10.007544 24 O s 159 -9.836547 6 C s
470 8.656284 20 O s 101 8.442248 4 C s
Vector 158 Occ=0.000000D+00 E= 4.110627D-01
MO Center= -6.3D-01, 4.1D-01, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 34.183454 12 N s 16 20.038003 1 C py
44 14.219311 2 C px 567 -14.143758 24 O s
101 12.893083 4 C s 45 -10.253375 2 C py
353 -10.095781 14 N s 538 -9.988787 23 O s
296 -7.638347 12 N px 74 7.507794 3 C py
Vector 159 Occ=0.000000D+00 E= 4.148015D-01
MO Center= 6.4D-01, 2.8D-01, -2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 19.959164 14 N s 160 -18.223230 6 C px
266 -14.691175 11 N s 412 -13.690869 18 O s
15 12.892212 1 C px 354 10.554082 14 N px
210 9.697758 9 N py 44 -8.317217 2 C px
470 8.330756 20 O s 162 8.175012 6 C pz
Vector 160 Occ=0.000000D+00 E= 4.218416D-01
MO Center= 1.6D-01, -3.0D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 51.817126 1 C py 101 38.471408 4 C s
208 -32.226201 9 N s 266 -22.131971 11 N s
132 16.309452 5 C py 237 -15.212173 10 C s
160 -14.923513 6 C px 74 14.066123 3 C py
72 13.333640 3 C s 14 13.082785 1 C s
Vector 161 Occ=0.000000D+00 E= 4.278729D-01
MO Center= 6.7D-01, 2.3D-01, -7.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 25.054143 14 N s 16 18.453169 1 C py
266 -16.950379 11 N s 101 12.103717 4 C s
160 -11.984682 6 C px 441 -11.276182 19 O s
161 -10.383184 6 C py 412 -8.983079 18 O s
211 8.637081 9 N pz 43 -8.306501 2 C s
Vector 162 Occ=0.000000D+00 E= 4.446077D-01
MO Center= -8.7D-01, -2.1D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 11.182316 20 O s 15 -10.880743 1 C px
160 10.750430 6 C px 567 9.995815 24 O s
266 -9.687581 11 N s 297 9.239327 12 N py
44 8.042942 2 C px 268 7.617849 11 N py
97 6.790236 4 C s 155 6.778318 6 C s
Vector 163 Occ=0.000000D+00 E= 4.479900D-01
MO Center= -3.9D-02, 4.0D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.281568 12 N s 237 11.105322 10 C s
470 -10.372868 20 O s 45 -9.059440 2 C py
208 8.526216 9 N s 44 7.053459 2 C px
499 6.673963 21 O s 266 -6.434511 11 N s
10 6.161888 1 C s 268 -5.732134 11 N py
Vector 164 Occ=0.000000D+00 E= 4.580819D-01
MO Center= -5.8D-01, 3.6D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 10.271010 23 O s 268 -8.486527 11 N py
470 -7.230372 20 O s 499 6.939054 21 O s
295 -6.303539 12 N s 297 -6.016481 12 N py
211 -5.015468 9 N pz 210 4.695800 9 N py
267 4.419934 11 N px 15 -4.168918 1 C px
Vector 165 Occ=0.000000D+00 E= 4.609362D-01
MO Center= 3.4D-01, -4.8D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.548593 12 N s 441 12.236944 19 O s
16 11.355168 1 C py 44 11.288698 2 C px
355 -10.370807 14 N py 45 -10.151043 2 C py
74 9.335695 3 C py 353 -9.033975 14 N s
266 -8.851410 11 N s 101 8.680787 4 C s
Vector 166 Occ=0.000000D+00 E= 4.624493D-01
MO Center= -2.2D-01, -8.4D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 18.271672 12 N s 353 12.908335 14 N s
266 11.823335 11 N s 441 -11.357014 19 O s
10 -8.717646 1 C s 44 7.482843 2 C px
355 7.066791 14 N py 45 -6.801971 2 C py
210 -6.560356 9 N py 567 -5.946395 24 O s
Vector 167 Occ=0.000000D+00 E= 4.671547D-01
MO Center= -7.6D-01, -4.3D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 12.927907 23 O s 295 -11.574454 12 N s
16 10.889273 1 C py 297 -8.923317 12 N py
210 8.777069 9 N py 160 -7.645372 6 C px
101 7.069739 4 C s 266 -6.684238 11 N s
45 6.625563 2 C py 44 -5.797333 2 C px
Vector 168 Occ=0.000000D+00 E= 4.768712D-01
MO Center= 3.7D-01, -5.8D-01, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.079677 14 N s 160 -15.372307 6 C px
16 13.096703 1 C py 266 -10.760502 11 N s
441 -10.251278 19 O s 101 9.911525 4 C s
15 6.348763 1 C px 162 6.071558 6 C pz
39 5.838843 2 C s 43 -5.495337 2 C s
Vector 169 Occ=0.000000D+00 E= 4.817981D-01
MO Center= 6.1D-02, -2.0D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.536888 11 N s 470 -12.431823 20 O s
412 -12.330912 18 O s 160 -11.777103 6 C px
208 -10.318545 9 N s 268 -8.849308 11 N py
355 -8.412007 14 N py 567 -8.369530 24 O s
441 8.227444 19 O s 68 -8.146206 3 C s
Vector 170 Occ=0.000000D+00 E= 4.956519D-01
MO Center= -5.0D-01, 6.8D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.472069 1 C py 266 -21.266003 11 N s
101 18.989119 4 C s 499 16.867429 21 O s
538 -14.928462 23 O s 268 -13.757589 11 N py
295 13.207003 12 N s 470 -11.969332 20 O s
210 10.210705 9 N py 44 9.843984 2 C px
Vector 171 Occ=0.000000D+00 E= 4.969603D-01
MO Center= 1.0D-02, -6.7D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 8.218976 19 O s 97 7.899753 4 C s
16 7.714885 1 C py 297 -7.266678 12 N py
210 6.272021 9 N py 324 -6.032968 13 O s
355 -5.669002 14 N py 101 5.134766 4 C s
538 4.875955 23 O s 567 -4.507911 24 O s
Vector 172 Occ=0.000000D+00 E= 5.032615D-01
MO Center= -1.1D+00, -4.2D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 23.365272 24 O s 538 -17.946717 23 O s
297 17.452198 12 N py 412 -14.645089 18 O s
353 13.844975 14 N s 160 -13.666550 6 C px
296 13.649129 12 N px 44 -13.180411 2 C px
15 12.372541 1 C px 295 -9.407207 12 N s
center of mass
--------------
x = -0.09998840 y = -0.03995689 z = 0.04106710
moments of inertia (a.u.)
------------------
4054.723579716683 -218.861660419306 603.111968168094
-218.861660419306 3687.112864644341 -502.349562196842
603.111968168094 -502.349562196842 6251.463664069351
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.178146 7.051257 7.051257 -14.280659
1 0 1 0 -2.176680 2.322744 2.322744 -6.822169
1 0 0 1 -1.652502 -0.974098 -0.974098 0.295694
2 2 0 0 -89.469791 -790.681597 -790.681597 1491.893404
2 1 1 0 -5.707546 -54.589457 -54.589457 103.471368
2 1 0 1 1.688941 152.586861 152.586861 -303.484781
2 0 2 0 -68.994599 -911.323333 -911.323333 1753.652068
2 0 1 1 -3.877941 -121.741141 -121.741141 239.604341
2 0 0 2 -78.477789 -232.480651 -232.480651 386.483513
Line search:
step= 1.00 grad=-3.2D-04 hess= 9.1D-05 energy= -1015.930243 mode=downhill
new step= 1.78 predicted energy= -1015.930299
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.13081183 0.07479358 -0.17530027
2 C 6.0000 -1.32232436 -0.61253973 0.12198185
3 C 6.0000 -1.42803700 -1.99059458 0.04477338
4 C 6.0000 -0.31413270 -2.75355893 -0.28930366
5 C 6.0000 0.88336331 -2.11613623 -0.58597980
6 C 6.0000 0.95279511 -0.73309483 -0.55579899
7 H 1.0000 -2.37094189 -2.46932331 0.25514416
8 H 1.0000 1.77212332 -2.67607281 -0.84020899
9 N 7.0000 -0.02885650 1.48177192 -0.06689088
10 C 6.0000 -0.33368829 2.41887945 -1.14207201
11 N 7.0000 0.48492820 1.98237721 1.10555814
12 N 7.0000 -2.56251374 0.09571872 0.54137793
13 O 8.0000 -0.46002907 -4.10226369 -0.31389627
14 N 7.0000 2.26346587 -0.15560482 -0.92972196
15 H 1.0000 -1.08851905 3.13097168 -0.81334664
16 H 1.0000 -0.71897861 1.83831731 -1.97718695
17 H 1.0000 0.56502832 2.94633931 -1.45355172
18 O 8.0000 3.24042257 -0.87418797 -0.78912224
19 O 8.0000 2.28436940 0.97716480 -1.38516078
20 O 8.0000 0.80834075 1.16393007 1.96050251
21 O 8.0000 0.56679989 3.19521343 1.18853115
22 H 1.0000 0.37572808 -4.52904471 -0.52734537
23 O 8.0000 -2.47946401 1.25508773 0.90854992
24 O 8.0000 -3.59716777 -0.55334725 0.49840386
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1423.6201618760
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-14.3944840965 -7.0103201222 0.4687186698
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.41835E-07
Largest S eigenvalue : 5.35726E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.42D-07 4.35D-07 5.39D-07 1.84D-06 3.54D-06 5.36D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 4126.0
Time prior to 1st pass: 4126.0
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9295740530 -2.44D+03 2.84D-04 5.18D-03 4151.1
d= 0,ls=0.0,diis 2 -1015.9302819161 -7.08D-04 3.33D-05 9.80D-05 4172.7
d= 0,ls=0.0,diis 3 -1015.9302773069 4.61D-06 2.73D-05 1.84D-04 4194.3
d= 0,ls=0.0,diis 4 -1015.9302897340 -1.24D-05 1.06D-05 6.40D-05 4215.9
d= 0,ls=0.0,diis 5 -1015.9302955522 -5.82D-06 4.61D-06 5.00D-06 4237.6
d= 0,ls=0.0,diis 6 -1015.9302960435 -4.91D-07 1.80D-06 5.81D-07 4259.2
Total DFT energy = -1015.930296043507
One electron energy = -4215.468438998774
Coulomb energy = 1903.787747457312
Exchange-Corr. energy = -127.869766378020
Nuclear repulsion energy = 1423.620161875976
Numeric. integr. density = 132.000044506743
Total iterative time = 133.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023503D+01
MO Center= -3.3D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565252 10 C s 225 0.452886 10 C s
Vector 19 Occ=2.000000D+00 E=-1.275460D+00
MO Center= 2.5D+00, -4.1D-02, -9.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.387300 14 N s 404 0.264457 18 O s
433 0.263193 19 O s 349 0.168447 14 N s
437 0.155946 19 O s 408 0.153435 18 O s
Vector 20 Occ=2.000000D+00 E=-1.272591D+00
MO Center= -2.7D+00, 2.4D-01, 6.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.388229 12 N s 530 0.265298 23 O s
559 0.262071 24 O s 291 0.160766 12 N s
534 0.157322 23 O s 563 0.151394 24 O s
Vector 21 Occ=2.000000D+00 E=-1.262066D+00
MO Center= 5.2D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401165 11 N s 491 0.250254 21 O s
462 0.237589 20 O s
Vector 22 Occ=2.000000D+00 E=-1.128811D+00
MO Center= -3.1D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504854 13 O s 320 0.350519 13 O s
312 -0.171449 13 O s
Vector 23 Occ=2.000000D+00 E=-1.102168D+00
MO Center= 2.5D+00, -2.5D-02, -1.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.353132 18 O s 433 0.354461 19 O s
437 0.254765 19 O s 408 -0.251332 18 O s
347 0.182166 14 N py
Vector 24 Occ=2.000000D+00 E=-1.099157D+00
MO Center= -2.8D+00, 2.5D-01, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353744 24 O s 530 -0.351723 23 O s
534 -0.261524 23 O s 563 0.256351 24 O s
289 -0.178701 12 N py
Vector 25 Occ=2.000000D+00 E=-1.079093D+00
MO Center= 6.0D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350153 21 O s 462 -0.346656 20 O s
466 -0.257827 20 O s 495 0.254124 21 O s
260 0.204685 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015265D+00
MO Center= 6.2D-02, 1.2D+00, 1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400611 9 N s 204 0.249519 9 N s
6 0.174798 1 C s 208 -0.158989 9 N s
462 -0.150847 20 O s
Vector 27 Occ=2.000000D+00 E=-9.412235D-01
MO Center= -1.2D-01, -8.3D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220818 6 C s 35 0.211973 2 C s
122 0.186388 5 C s 64 0.179851 3 C s
200 -0.150365 9 N s
Vector 28 Occ=2.000000D+00 E=-8.762574D-01
MO Center= -1.8D-01, -7.5D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262492 2 C s 151 -0.257580 6 C s
64 0.166539 3 C s 353 0.159920 14 N s
122 -0.154442 5 C s 295 -0.155162 12 N s
Vector 29 Occ=2.000000D+00 E=-8.347642D-01
MO Center= -2.2D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.279708 4 C s 6 -0.179345 1 C s
122 0.173228 5 C s 64 0.167479 3 C s
Vector 30 Occ=2.000000D+00 E=-7.745388D-01
MO Center= -1.8D-02, 8.8D-01, -3.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.188298 11 N s 6 -0.187026 1 C s
229 -0.169524 10 C s
Vector 31 Occ=2.000000D+00 E=-7.697292D-01
MO Center= -2.1D-01, 1.2D+00, -5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.327360 10 C s 6 -0.180267 1 C s
Vector 32 Occ=2.000000D+00 E=-7.554863D-01
MO Center= -7.5D-02, -1.5D+00, -3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.284082 5 C s 64 -0.258288 3 C s
345 -0.154144 14 N s
Vector 33 Occ=2.000000D+00 E=-6.980139D-01
MO Center= -4.3D-01, -1.0D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217944 4 C s 318 0.153073 13 O py
Vector 34 Occ=2.000000D+00 E=-6.496461D-01
MO Center= -2.3D-01, -6.3D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.168021 12 N s 151 0.153066 6 C s
Vector 35 Occ=2.000000D+00 E=-6.373558D-01
MO Center= 4.0D-01, -3.1D-01, -3.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.217228 14 N s 437 -0.177371 19 O s
408 -0.172396 18 O s 433 -0.167789 19 O s
404 -0.163323 18 O s
Vector 36 Occ=2.000000D+00 E=-6.172467D-01
MO Center= -3.9D-01, -9.7D-01, -1.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.219147 1 C py 563 0.173114 24 O s
287 -0.159366 12 N s 559 0.155268 24 O s
101 0.153902 4 C s
Vector 37 Occ=2.000000D+00 E=-5.942077D-01
MO Center= 1.3D-01, -4.0D-01, -2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.235337 9 N s 266 -0.182384 11 N s
348 -0.163436 14 N pz 534 -0.159233 23 O s
Vector 38 Occ=2.000000D+00 E=-5.862307D-01
MO Center= 5.2D-01, 1.3D+00, 9.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.308725 9 N s 466 -0.253111 20 O s
462 -0.229940 20 O s 258 0.227874 11 N s
266 -0.228921 11 N s 495 -0.221184 21 O s
491 -0.197981 21 O s 262 0.155979 11 N s
Vector 39 Occ=2.000000D+00 E=-5.786495D-01
MO Center= 2.2D-01, 8.1D-02, 5.5D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.153021 9 N s
Vector 40 Occ=2.000000D+00 E=-5.751067D-01
MO Center= -1.9D+00, 8.8D-03, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.292971 12 N pz 286 0.192688 12 N pz
294 0.178691 12 N pz 562 0.156842 24 O pz
Vector 41 Occ=2.000000D+00 E=-5.695095D-01
MO Center= 1.7D+00, -1.4D-01, -6.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.249920 14 N pz 344 0.164174 14 N pz
266 0.160514 11 N s 352 0.152485 14 N pz
Vector 42 Occ=2.000000D+00 E=-5.666581D-01
MO Center= 6.2D-01, 1.0D+00, 5.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.254395 11 N px 255 0.167745 11 N px
263 0.159190 11 N px
Vector 43 Occ=2.000000D+00 E=-5.583575D-01
MO Center= -1.8D+00, -8.7D-01, 2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237075 24 O s 559 0.199862 24 O s
288 0.183803 12 N px 560 -0.153572 24 O px
Vector 44 Occ=2.000000D+00 E=-5.535257D-01
MO Center= -4.5D-02, 1.7D+00, 2.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.185152 21 O s 491 0.155023 21 O s
260 -0.153368 11 N py
Vector 45 Occ=2.000000D+00 E=-5.502069D-01
MO Center= 8.1D-01, 1.7D-03, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.202366 19 O s 347 -0.197688 14 N py
408 -0.164591 18 O s 433 0.155900 19 O s
534 0.150813 23 O s
Vector 46 Occ=2.000000D+00 E=-5.330577D-01
MO Center= -6.8D-02, -3.1D-01, 9.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.156713 11 N s
Vector 47 Occ=2.000000D+00 E=-5.148759D-01
MO Center= -1.9D-01, 5.9D-01, 6.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.178020 20 O s 495 -0.174032 21 O s
260 0.157321 11 N py
Vector 48 Occ=2.000000D+00 E=-4.856993D-01
MO Center= -5.1D-01, -3.4D-01, -2.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.152197 3 C py
Vector 49 Occ=2.000000D+00 E=-4.794570D-01
MO Center= -3.0D-01, -2.5D+00, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.244954 1 C py 319 -0.232072 13 O pz
101 0.204432 4 C s 96 -0.201781 4 C pz
323 -0.201741 13 O pz 266 -0.198978 11 N s
315 -0.158131 13 O pz 208 -0.154087 9 N s
Vector 50 Occ=2.000000D+00 E=-4.690674D-01
MO Center= -2.8D-02, -1.2D+00, -3.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.135426 3 C px 317 -0.133521 13 O px
186 0.128041 8 H s 230 0.128661 10 C px
Vector 51 Occ=2.000000D+00 E=-4.551976D-01
MO Center= -2.2D-01, 1.3D+00, -7.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.223054 10 C px 226 0.157992 10 C px
370 -0.154782 15 H s 390 0.150032 17 H s
Vector 52 Occ=2.000000D+00 E=-4.433877D-01
MO Center= -3.3D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.223961 16 H s 231 -0.220308 10 C py
266 -0.198547 11 N s 227 -0.157598 10 C py
379 0.153313 16 H s
Vector 53 Occ=2.000000D+00 E=-4.353676D-01
MO Center= -4.1D-01, -3.1D+00, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.245048 13 O px 320 -0.215889 13 O s
321 0.192782 13 O px 313 0.171818 13 O px
94 -0.168410 4 C px 98 -0.169163 4 C px
Vector 54 Occ=2.000000D+00 E=-4.126646D-01
MO Center= -2.2D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.279276 11 N s 16 -0.243939 1 C py
319 -0.228375 13 O pz 101 -0.204019 4 C s
323 -0.203349 13 O pz 9 0.163386 1 C pz
154 0.156571 6 C pz 315 -0.156015 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.597481D-01
MO Center= 4.7D-01, -2.7D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.195179 18 O px 406 0.172424 18 O py
409 0.173051 18 O px 410 0.163121 18 O py
Vector 56 Occ=2.000000D+00 E=-3.570603D-01
MO Center= 2.0D+00, 1.9D-01, -8.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.279330 1 C py 436 0.277173 19 O pz
407 -0.254875 18 O pz 440 0.254531 19 O pz
411 -0.229768 18 O pz 353 0.214781 14 N s
432 0.190953 19 O pz 155 -0.177823 6 C s
403 -0.175139 18 O pz 208 -0.163052 9 N s
Vector 57 Occ=2.000000D+00 E=-3.541093D-01
MO Center= -1.9D+00, 4.2D-01, 4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.269014 23 O pz 537 0.245891 23 O pz
266 -0.189613 11 N s 529 0.185775 23 O pz
562 -0.174222 24 O pz 566 -0.156490 24 O pz
Vector 58 Occ=2.000000D+00 E=-3.526457D-01
MO Center= -7.4D-01, 3.4D-01, 2.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
562 0.206205 24 O pz 566 0.189193 24 O pz
160 0.185420 6 C px 531 -0.173449 23 O px
434 -0.163346 19 O px 535 -0.163434 23 O px
44 0.158927 2 C px 295 0.153786 12 N s
438 -0.151205 19 O px
Vector 59 Occ=2.000000D+00 E=-3.481531D-01
MO Center= 3.0D-01, 7.7D-02, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.249386 19 O px 438 0.236505 19 O px
353 0.198406 14 N s 430 0.174537 19 O px
Vector 60 Occ=2.000000D+00 E=-3.428976D-01
MO Center= 4.6D-01, 1.9D+00, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.396485 9 N s 494 0.259632 21 O pz
16 -0.238927 1 C py 498 0.236321 21 O pz
465 0.200139 20 O pz 490 0.182211 21 O pz
101 -0.177387 4 C s 469 0.172626 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.354272D-01
MO Center= -1.1D+00, -2.7D-03, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.253840 24 O py 565 0.229466 24 O py
531 0.187474 23 O px 535 0.176889 23 O px
557 0.177205 24 O py 406 -0.164935 18 O py
Vector 62 Occ=2.000000D+00 E=-3.287306D-01
MO Center= 1.7D-01, 7.4D-01, 6.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.199110 20 O px 492 -0.186947 21 O px
467 0.181553 20 O px 496 -0.168256 21 O px
Vector 63 Occ=2.000000D+00 E=-3.249652D-01
MO Center= 6.5D-01, 6.6D-01, 5.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
492 0.212582 21 O px 463 -0.202528 20 O px
496 0.192745 21 O px 467 -0.185039 20 O px
208 -0.173683 9 N s
Vector 64 Occ=2.000000D+00 E=-3.173270D-01
MO Center= 3.1D-01, 5.3D-01, 8.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.223470 20 O py 10 0.203970 1 C s
266 -0.204502 11 N s 494 -0.201014 21 O pz
468 0.198786 20 O py 498 -0.188911 21 O pz
460 0.157003 20 O py
Vector 65 Occ=2.000000D+00 E=-2.935917D-01
MO Center= -1.8D-02, 4.0D-01, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.206055 9 N px 205 0.198004 9 N px
494 0.165773 21 O pz 498 0.157706 21 O pz
Vector 66 Occ=2.000000D+00 E=-2.906118D-01
MO Center= -2.7D-02, 6.7D-01, 2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.249144 9 N px 205 0.249298 9 N px
197 0.167661 9 N px
Vector 67 Occ=0.000000D+00 E=-1.368716D-01
MO Center= -4.8D-02, -6.7D-01, -2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.206056 3 C pz 129 -0.202684 5 C pz
352 0.199017 14 N pz 294 -0.181514 12 N pz
348 0.175533 14 N pz 67 0.168236 3 C pz
125 -0.162496 5 C pz 290 -0.160401 12 N pz
440 -0.159495 19 O pz 133 -0.154168 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.294591D-01
MO Center= -2.3D-01, -4.1D-02, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.243234 1 C pz 16 0.227513 1 C py
266 -0.225018 11 N s 294 -0.223175 12 N pz
352 -0.212309 14 N pz 290 -0.196236 12 N pz
348 -0.186806 14 N pz 9 0.178868 1 C pz
101 0.179706 4 C s 566 0.178649 24 O pz
Vector 69 Occ=0.000000D+00 E=-6.355563D-02
MO Center= 4.3D-01, 1.4D+00, 8.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.524537 14 N s 263 0.385280 11 N px
17 0.344581 1 C pz 259 0.327631 11 N px
295 -0.236300 12 N s 496 -0.236881 21 O px
467 -0.229116 20 O px 255 0.219328 11 N px
16 -0.208572 1 C py 492 -0.202486 21 O px
Vector 70 Occ=0.000000D+00 E=-5.803997D-02
MO Center= 1.1D-01, -6.0D-01, -6.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.482908 11 N s 100 -0.343222 4 C pz
17 -0.295550 1 C pz 96 -0.237571 4 C pz
104 -0.217070 4 C pz 13 -0.211020 1 C pz
237 -0.209497 10 C s 158 0.204661 6 C pz
16 0.190308 1 C py 352 -0.182431 14 N pz
Vector 71 Occ=0.000000D+00 E=-4.690196D-02
MO Center= -4.3D-01, -7.8D-01, -1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.492960 6 C pz 133 -0.461144 5 C pz
46 -0.340414 2 C pz 42 -0.324717 2 C pz
158 0.294483 6 C pz 129 -0.263148 5 C pz
294 0.253065 12 N pz 75 0.226539 3 C pz
290 0.214158 12 N pz 38 -0.210445 2 C pz
Vector 72 Occ=0.000000D+00 E=-4.030988D-02
MO Center= 9.5D-01, -4.5D+00, -7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.238339 8 H s 518 1.057339 22 H s
131 -0.841151 5 C px 517 0.638318 22 H s
160 0.577828 6 C px 295 -0.502236 12 N s
103 0.478617 4 C py 178 0.458486 7 H s
97 -0.432410 4 C s 101 -0.421933 4 C s
Vector 73 Occ=0.000000D+00 E=-1.397571D-02
MO Center= -9.3D-01, 3.5D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.933443 10 C s 382 -2.315584 16 H s
353 1.261169 14 N s 178 -1.183980 7 H s
208 -1.179983 9 N s 233 1.101718 10 C s
73 -0.937447 3 C px 44 0.890346 2 C px
160 -0.880289 6 C px 74 -0.805950 3 C py
Vector 74 Occ=0.000000D+00 E= 3.173233D-03
MO Center= 3.2D-01, -1.5D+00, -9.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.269268 8 H s 178 -2.856698 7 H s
131 -2.692791 5 C px 73 -2.667516 3 C px
16 -2.554630 1 C py 237 -2.154630 10 C s
101 -1.671609 4 C s 15 -1.529115 1 C px
208 1.506016 9 N s 74 -1.478771 3 C py
Vector 75 Occ=0.000000D+00 E= 7.105535D-03
MO Center= -2.1D+00, -1.6D+00, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.824506 7 H s 73 2.685381 3 C px
72 -1.485086 3 C s 44 -1.469748 2 C px
15 1.391973 1 C px 353 1.372239 14 N s
131 1.177923 5 C px 101 -1.153007 4 C s
160 -1.136436 6 C px 74 0.955877 3 C py
Vector 76 Occ=0.000000D+00 E= 1.175337D-02
MO Center= 4.9D-01, -1.3D-01, -1.4D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.462192 10 C s 188 3.694715 8 H s
131 -2.789537 5 C px 160 2.441260 6 C px
518 -1.502656 22 H s 103 -1.383683 4 C py
353 -1.374600 14 N s 15 -1.280637 1 C px
372 -1.284619 15 H s 392 -1.198800 17 H s
Vector 77 Occ=0.000000D+00 E= 2.713855D-02
MO Center= 2.9D-02, 7.0D-01, -7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.145912 16 H s 295 2.594590 12 N s
208 -2.540116 9 N s 17 2.151064 1 C pz
372 -1.672656 15 H s 392 -1.667506 17 H s
160 -1.640772 6 C px 46 -1.609473 2 C pz
15 1.498197 1 C px 269 -1.421825 11 N pz
Vector 78 Occ=0.000000D+00 E= 3.300617D-02
MO Center= -3.8D-01, 5.4D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.609338 2 C px 295 2.955504 12 N s
353 -2.927142 14 N s 160 2.584061 6 C px
392 2.507240 17 H s 178 1.653809 7 H s
45 -1.617517 2 C py 372 -1.527895 15 H s
16 1.397670 1 C py 188 -1.372706 8 H s
Vector 79 Occ=0.000000D+00 E= 3.876230D-02
MO Center= -4.3D-01, -3.9D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.249703 15 H s 133 -1.397999 5 C pz
162 1.308246 6 C pz 382 -1.304816 16 H s
392 -1.085492 17 H s 237 0.880601 10 C s
295 -0.870876 12 N s 16 0.818932 1 C py
238 0.805608 10 C px 45 0.785445 2 C py
Vector 80 Occ=0.000000D+00 E= 4.928379D-02
MO Center= -2.0D-01, 5.4D-01, -7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.695883 4 C py 237 3.375769 10 C s
44 -3.121585 2 C px 132 -2.705740 5 C py
372 -2.694046 15 H s 101 -2.479786 4 C s
16 -2.397704 1 C py 392 2.167082 17 H s
188 -2.113998 8 H s 518 1.995525 22 H s
Vector 81 Occ=0.000000D+00 E= 5.618094D-02
MO Center= 2.4D-01, -2.3D+00, -7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.527592 6 C px 103 2.422514 4 C py
132 2.349153 5 C py 178 2.341931 7 H s
518 2.240030 22 H s 15 -2.080593 1 C px
372 2.080067 15 H s 159 -2.056700 6 C s
188 2.043213 8 H s 295 2.007520 12 N s
Vector 82 Occ=0.000000D+00 E= 5.957655D-02
MO Center= 2.7D-01, -5.0D-01, -9.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.989623 1 C py 160 -4.704436 6 C px
237 -4.349805 10 C s 188 3.538346 8 H s
353 2.578100 14 N s 101 2.464143 4 C s
208 -2.398880 9 N s 392 2.251275 17 H s
178 2.213563 7 H s 15 2.198771 1 C px
Vector 83 Occ=0.000000D+00 E= 6.780672D-02
MO Center= -7.5D-01, -1.1D+00, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.953514 1 C py 295 -3.796225 12 N s
237 -3.350776 10 C s 103 2.808391 4 C py
46 2.441102 2 C pz 266 -2.324311 11 N s
44 -2.286270 2 C px 101 2.295219 4 C s
162 2.046970 6 C pz 45 2.025139 2 C py
Vector 84 Occ=0.000000D+00 E= 6.953510D-02
MO Center= 5.9D-02, -1.4D+00, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.432238 1 C py 132 2.551068 5 C py
15 -1.696261 1 C px 101 1.683749 4 C s
353 1.647175 14 N s 372 -1.538828 15 H s
75 -1.514537 3 C pz 382 1.491558 16 H s
161 -1.408072 6 C py 295 -1.331517 12 N s
Vector 85 Occ=0.000000D+00 E= 7.512250D-02
MO Center= 2.3D-01, -6.9D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.417403 5 C py 188 3.426523 8 H s
266 -2.669551 11 N s 382 -2.555411 16 H s
295 -2.386101 12 N s 44 -2.199941 2 C px
392 2.186482 17 H s 161 -2.095985 6 C py
17 2.013157 1 C pz 470 2.018752 20 O s
Vector 86 Occ=0.000000D+00 E= 8.253246D-02
MO Center= -7.8D-02, -3.3D-01, -6.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.502834 1 C py 160 -3.955603 6 C px
101 3.208810 4 C s 208 -3.171880 9 N s
103 2.618590 4 C py 210 2.581522 9 N py
353 2.517790 14 N s 132 2.295780 5 C py
73 -2.109432 3 C px 266 -2.113323 11 N s
Vector 87 Occ=0.000000D+00 E= 8.935751D-02
MO Center= -5.3D-02, -1.3D+00, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 3.920748 12 N s 353 -3.858661 14 N s
237 3.695126 10 C s 208 -3.622565 9 N s
162 -2.662432 6 C pz 567 -2.559271 24 O s
17 2.335883 1 C pz 102 1.970315 4 C px
103 1.844920 4 C py 73 -1.719806 3 C px
Vector 88 Occ=0.000000D+00 E= 8.967099D-02
MO Center= -9.7D-01, -1.5D+00, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.624738 10 C s 16 -7.514030 1 C py
353 5.243272 14 N s 101 -4.745983 4 C s
266 4.512562 11 N s 103 -4.112150 4 C py
295 -2.773660 12 N s 161 -2.632802 6 C py
567 2.449811 24 O s 104 2.086442 4 C pz
Vector 89 Occ=0.000000D+00 E= 9.452286D-02
MO Center= 2.3D-01, -2.7D-01, -8.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.805826 8 H s 208 6.667722 9 N s
16 -5.617580 1 C py 103 -5.370019 4 C py
266 5.357730 11 N s 131 -5.301593 5 C px
101 -4.344049 4 C s 382 3.981292 16 H s
14 -3.326868 1 C s 161 -3.104793 6 C py
Vector 90 Occ=0.000000D+00 E= 9.881053D-02
MO Center= -9.3D-01, -7.6D-01, -6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.103171 10 C s 16 -6.453282 1 C py
15 -6.131645 1 C px 73 -6.098033 3 C px
178 -5.798807 7 H s 131 -5.091645 5 C px
74 -4.641791 3 C py 160 4.006227 6 C px
188 4.019117 8 H s 101 -3.975762 4 C s
Vector 91 Occ=0.000000D+00 E= 1.049771D-01
MO Center= 2.7D-01, -2.8D-01, -8.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.347924 14 N s 412 -5.279939 18 O s
295 -4.849332 12 N s 237 3.181559 10 C s
392 -2.601514 17 H s 355 -2.525617 14 N py
46 2.414569 2 C pz 160 -2.141208 6 C px
354 2.119081 14 N px 238 2.018469 10 C px
Vector 92 Occ=0.000000D+00 E= 1.067736D-01
MO Center= 2.6D-01, -6.9D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.433195 5 C px 266 5.103337 11 N s
73 5.070909 3 C px 188 -4.807149 8 H s
16 -4.076362 1 C py 101 -3.781208 4 C s
178 3.580527 7 H s 102 -3.441260 4 C px
132 -2.747183 5 C py 353 2.633742 14 N s
Vector 93 Occ=0.000000D+00 E= 1.096087D-01
MO Center= -1.4D+00, -5.0D-01, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.387512 10 C s 16 7.311448 1 C py
178 6.142191 7 H s 74 5.395571 3 C py
73 5.131030 3 C px 295 4.769474 12 N s
208 -4.436420 9 N s 101 4.319885 4 C s
266 -3.963854 11 N s 211 3.645228 9 N pz
Vector 94 Occ=0.000000D+00 E= 1.156634D-01
MO Center= -2.1D-01, 2.8D-02, 7.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.506970 11 N s 208 -4.683094 9 N s
268 -4.666622 11 N py 101 -4.547666 4 C s
131 -4.180593 5 C px 499 4.191201 21 O s
16 -4.017569 1 C py 14 -3.982038 1 C s
160 3.884143 6 C px 188 3.507490 8 H s
Vector 95 Occ=0.000000D+00 E= 1.182421D-01
MO Center= -1.5D-01, 4.4D-01, -8.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.438380 10 C s 131 -4.663367 5 C px
295 -4.363866 12 N s 188 4.319099 8 H s
392 -2.774687 17 H s 178 2.620098 7 H s
210 -2.507657 9 N py 160 2.454337 6 C px
211 2.334928 9 N pz 44 -2.283831 2 C px
Vector 96 Occ=0.000000D+00 E= 1.251882D-01
MO Center= 4.8D-01, -1.3D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.534263 11 N py 470 4.766154 20 O s
353 4.290536 14 N s 266 -3.887434 11 N s
499 -3.726462 21 O s 208 2.796008 9 N s
15 2.627797 1 C px 211 2.640655 9 N pz
45 -2.282429 2 C py 297 2.184457 12 N py
Vector 97 Occ=0.000000D+00 E= 1.300414D-01
MO Center= -2.3D-01, 1.7D+00, -7.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.741056 11 N s 208 -9.801742 9 N s
237 9.100576 10 C s 16 -6.931375 1 C py
382 6.763249 16 H s 101 -6.120888 4 C s
211 -5.029738 9 N pz 269 -4.814679 11 N pz
210 -4.521416 9 N py 372 -4.494224 15 H s
Vector 98 Occ=0.000000D+00 E= 1.361128D-01
MO Center= -3.9D-01, -4.1D-02, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.400766 1 C py 160 -5.742576 6 C px
101 5.493558 4 C s 208 -4.714084 9 N s
162 4.309752 6 C pz 392 -4.320778 17 H s
178 -3.907453 7 H s 372 3.706106 15 H s
238 3.660851 10 C px 15 3.299612 1 C px
Vector 99 Occ=0.000000D+00 E= 1.373620D-01
MO Center= -2.6D-01, 6.8D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.537699 1 C py 101 14.842051 4 C s
237 -9.661984 10 C s 266 -9.601863 11 N s
160 -9.230738 6 C px 46 -5.799625 2 C pz
17 5.397985 1 C pz 74 5.417494 3 C py
15 5.370528 1 C px 72 5.211990 3 C s
Vector 100 Occ=0.000000D+00 E= 1.397747D-01
MO Center= -9.7D-01, -9.5D-01, -9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.156904 2 C px 16 10.378158 1 C py
101 8.033266 4 C s 73 -6.998601 3 C px
295 6.861734 12 N s 132 6.639571 5 C py
567 -6.490358 24 O s 15 -6.333068 1 C px
159 -4.550361 6 C s 103 -4.411221 4 C py
Vector 101 Occ=0.000000D+00 E= 1.444330D-01
MO Center= -3.7D-01, 4.7D-01, 2.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.943069 1 C py 208 -13.168923 9 N s
101 10.512788 4 C s 160 -9.907666 6 C px
237 -9.515374 10 C s 353 7.216484 14 N s
162 7.004418 6 C pz 74 6.045649 3 C py
15 5.932379 1 C px 17 -5.595751 1 C pz
Vector 102 Occ=0.000000D+00 E= 1.491268D-01
MO Center= -1.0D-01, 1.8D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.074151 1 C py 44 8.399611 2 C px
15 -7.047057 1 C px 101 7.033953 4 C s
132 6.181333 5 C py 237 -6.084137 10 C s
295 5.106187 12 N s 73 -4.850780 3 C px
102 4.599502 4 C px 208 -4.528773 9 N s
Vector 103 Occ=0.000000D+00 E= 1.525186D-01
MO Center= -3.1D-01, -3.8D-01, 8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.015060 6 C px 131 -5.933115 5 C px
15 -5.838388 1 C px 188 4.971903 8 H s
353 -4.800822 14 N s 44 3.901517 2 C px
567 -3.564370 24 O s 296 -3.451810 12 N px
73 -3.267097 3 C px 412 3.283416 18 O s
Vector 104 Occ=0.000000D+00 E= 1.559388D-01
MO Center= 5.7D-01, 7.3D-02, -5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.068408 11 N s 353 10.785050 14 N s
208 -6.476748 9 N s 74 -5.408804 3 C py
103 5.358966 4 C py 499 -5.081684 21 O s
101 -4.852937 4 C s 237 -4.855167 10 C s
160 -4.819966 6 C px 470 4.491250 20 O s
Vector 105 Occ=0.000000D+00 E= 1.621567D-01
MO Center= 4.4D-01, 6.6D-01, -8.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.804538 14 N s 295 -8.717304 12 N s
44 -6.553526 2 C px 45 6.150067 2 C py
392 -5.508715 17 H s 441 -5.110581 19 O s
266 4.499004 11 N s 16 -4.280965 1 C py
132 -4.141030 5 C py 73 4.016438 3 C px
Vector 106 Occ=0.000000D+00 E= 1.672865D-01
MO Center= -8.6D-01, -3.5D-02, 2.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.235378 12 N s 103 6.449600 4 C py
74 -6.184658 3 C py 266 6.188062 11 N s
16 -6.036373 1 C py 101 -5.715090 4 C s
132 -5.213155 5 C py 567 -5.084090 24 O s
237 4.755354 10 C s 44 4.052581 2 C px
Vector 107 Occ=0.000000D+00 E= 1.703109D-01
MO Center= 2.5D-01, 4.6D-01, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.105011 11 N s 353 -9.824529 14 N s
208 -9.012532 9 N s 412 5.567938 18 O s
237 -5.329534 10 C s 46 -5.111815 2 C pz
269 -4.752517 11 N pz 17 4.667482 1 C pz
470 4.660481 20 O s 160 4.510365 6 C px
Vector 108 Occ=0.000000D+00 E= 1.737163D-01
MO Center= -3.5D-01, 7.7D-02, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.266927 14 N s 160 -12.187717 6 C px
16 10.293693 1 C py 208 -8.755034 9 N s
101 6.696642 4 C s 237 -5.769428 10 C s
17 5.384492 1 C pz 441 -5.179267 19 O s
46 -4.866025 2 C pz 132 4.251364 5 C py
Vector 109 Occ=0.000000D+00 E= 1.782347D-01
MO Center= -7.7D-02, -1.4D+00, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.985144 12 N s 74 9.708979 3 C py
103 -9.162001 4 C py 45 -8.543702 2 C py
208 -8.143355 9 N s 44 7.447503 2 C px
16 6.944692 1 C py 266 6.195679 11 N s
17 5.812996 1 C pz 132 5.730594 5 C py
Vector 110 Occ=0.000000D+00 E= 1.836535D-01
MO Center= 3.4D-02, -2.4D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.318097 1 C py 101 10.774302 4 C s
17 9.480316 1 C pz 46 -8.437093 2 C pz
208 -8.478423 9 N s 15 7.765414 1 C px
266 -6.253959 11 N s 72 5.906078 3 C s
160 -5.328875 6 C px 162 -5.174963 6 C pz
Vector 111 Occ=0.000000D+00 E= 1.860772D-01
MO Center= -5.0D-01, -4.6D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.512113 12 N s 44 17.811760 2 C px
160 13.321291 6 C px 15 -10.133015 1 C px
353 -8.247280 14 N s 45 -6.547516 2 C py
208 6.003562 9 N s 46 -5.430583 2 C pz
567 -5.363403 24 O s 412 5.336602 18 O s
Vector 112 Occ=0.000000D+00 E= 1.879189D-01
MO Center= 3.3D-01, -6.9D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.363667 6 C pz 441 -9.015474 19 O s
353 8.430825 14 N s 208 7.858845 9 N s
132 7.364854 5 C py 355 7.264629 14 N py
17 -6.636542 1 C pz 161 -6.475515 6 C py
266 -6.327884 11 N s 74 6.232176 3 C py
Vector 113 Occ=0.000000D+00 E= 1.965756D-01
MO Center= -2.0D-01, 5.0D-01, -9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.762645 11 N s 16 -15.958944 1 C py
237 15.830834 10 C s 101 -12.772250 4 C s
208 -11.688103 9 N s 268 -5.571231 11 N py
132 -5.086824 5 C py 44 -4.883357 2 C px
14 -4.756438 1 C s 239 -4.540773 10 C py
Vector 114 Occ=0.000000D+00 E= 2.089446D-01
MO Center= -6.1D-01, -6.5D-03, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.390580 6 C px 266 6.199361 11 N s
353 -4.648681 14 N s 567 -4.193444 24 O s
538 3.835525 23 O s 15 -3.727432 1 C px
208 -3.492752 9 N s 297 -3.455282 12 N py
392 3.172446 17 H s 382 -2.778306 16 H s
Vector 115 Occ=0.000000D+00 E= 2.092165D-01
MO Center= -2.2D-01, -6.2D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.074490 1 C py 160 -11.020832 6 C px
353 9.968248 14 N s 101 8.445182 4 C s
237 -6.309752 10 C s 74 5.897494 3 C py
208 -5.737357 9 N s 15 5.474807 1 C px
162 4.575474 6 C pz 132 4.467290 5 C py
Vector 116 Occ=0.000000D+00 E= 2.140911D-01
MO Center= 7.2D-01, -5.2D-01, -6.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.481070 1 C py 353 -17.570024 14 N s
101 13.770127 4 C s 295 -10.140619 12 N s
266 -9.878460 11 N s 237 -9.104021 10 C s
160 8.794993 6 C px 268 7.412993 11 N py
72 7.144763 3 C s 132 6.922787 5 C py
Vector 117 Occ=0.000000D+00 E= 2.207974D-01
MO Center= 5.4D-01, -3.7D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.857887 1 C pz 46 -5.997863 2 C pz
188 -5.811386 8 H s 131 5.526692 5 C px
161 -3.740603 6 C py 208 -3.587993 9 N s
162 -3.220364 6 C pz 16 3.145733 1 C py
297 -3.050798 12 N py 187 -2.699992 8 H s
Vector 118 Occ=0.000000D+00 E= 2.235115D-01
MO Center= 5.3D-01, -1.6D-03, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.481905 12 N s 44 8.548030 2 C px
45 -6.745446 2 C py 16 5.599948 1 C py
538 -5.433912 23 O s 266 -5.068845 11 N s
73 -4.764660 3 C px 441 -4.645764 19 O s
355 4.481341 14 N py 101 4.458185 4 C s
Vector 119 Occ=0.000000D+00 E= 2.296824D-01
MO Center= -6.2D-01, -3.5D-01, 4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.615991 6 C px 353 -10.909893 14 N s
237 -8.065864 10 C s 44 7.688364 2 C px
15 -7.489479 1 C px 16 6.369212 1 C py
161 6.318464 6 C py 412 5.169031 18 O s
178 4.784042 7 H s 208 -4.624634 9 N s
Vector 120 Occ=0.000000D+00 E= 2.317899D-01
MO Center= 4.8D-02, -1.3D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.371695 1 C py 266 -12.304508 11 N s
17 -11.301533 1 C pz 101 10.359871 4 C s
44 9.117560 2 C px 162 7.861334 6 C pz
159 -7.612557 6 C s 353 7.272843 14 N s
15 -7.188673 1 C px 46 6.953455 2 C pz
Vector 121 Occ=0.000000D+00 E= 2.368755D-01
MO Center= -4.0D-01, 3.3D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.703509 1 C py 160 -8.979866 6 C px
101 7.809726 4 C s 353 7.544673 14 N s
295 5.374704 12 N s 43 -5.171834 2 C s
266 -4.749739 11 N s 131 4.356468 5 C px
132 4.025707 5 C py 237 -4.005326 10 C s
Vector 122 Occ=0.000000D+00 E= 2.446115D-01
MO Center= -3.6D-01, -1.6D+00, -2.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.997905 1 C py 45 6.873488 2 C py
103 6.739910 4 C py 132 5.959074 5 C py
74 -5.732915 3 C py 297 -5.030678 12 N py
237 -4.916271 10 C s 101 4.543876 4 C s
188 4.180548 8 H s 208 -4.055377 9 N s
Vector 123 Occ=0.000000D+00 E= 2.468124D-01
MO Center= -8.2D-01, 3.6D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.983560 1 C px 44 -11.677039 2 C px
237 -7.384669 10 C s 160 -7.188565 6 C px
295 -7.063412 12 N s 161 6.731329 6 C py
45 6.582227 2 C py 73 6.065228 3 C px
353 -5.240768 14 N s 159 4.903847 6 C s
Vector 124 Occ=0.000000D+00 E= 2.542469D-01
MO Center= -3.1D-01, -5.7D-01, -2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.758950 12 N s 45 -9.000562 2 C py
160 -7.831138 6 C px 162 7.713045 6 C pz
16 7.649160 1 C py 131 7.467120 5 C px
17 -7.229222 1 C pz 74 6.896980 3 C py
297 6.917969 12 N py 103 -6.760030 4 C py
Vector 125 Occ=0.000000D+00 E= 2.579246D-01
MO Center= -1.4D-01, 3.1D-02, -6.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.323836 1 C py 237 -15.601769 10 C s
101 12.558945 4 C s 208 -8.683006 9 N s
74 7.894047 3 C py 131 7.048683 5 C px
44 6.886817 2 C px 72 5.860900 3 C s
132 5.851740 5 C py 103 -5.818862 4 C py
Vector 126 Occ=0.000000D+00 E= 2.618984D-01
MO Center= 2.8D-02, -1.4D+00, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.610300 1 C py 101 18.307076 4 C s
266 -17.584923 11 N s 17 14.203245 1 C pz
132 12.962284 5 C py 74 10.550863 3 C py
160 -8.281407 6 C px 46 -8.131992 2 C pz
208 -7.259356 9 N s 43 -6.907751 2 C s
Vector 127 Occ=0.000000D+00 E= 2.646440D-01
MO Center= -4.3D-01, 7.7D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 18.929988 10 C s 16 -12.626921 1 C py
101 -9.644892 4 C s 210 -7.285914 9 N py
73 6.146158 3 C px 295 5.743736 12 N s
15 5.576673 1 C px 72 -5.268508 3 C s
17 4.914662 1 C pz 14 -4.864525 1 C s
Vector 128 Occ=0.000000D+00 E= 2.715881D-01
MO Center= -3.2D-01, 4.8D-02, 5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 19.621010 1 C pz 46 -14.796197 2 C pz
208 -12.582921 9 N s 16 11.537707 1 C py
162 -11.324022 6 C pz 211 -8.564461 9 N pz
295 7.534837 12 N s 101 7.135043 4 C s
237 -6.560485 10 C s 75 6.311180 3 C pz
Vector 129 Occ=0.000000D+00 E= 2.742788D-01
MO Center= 2.6D-01, -6.1D-02, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.221660 10 C s 208 -10.325617 9 N s
15 -9.498819 1 C px 266 7.061730 11 N s
161 -6.959400 6 C py 17 -6.774573 1 C pz
132 6.459912 5 C py 233 6.100628 10 C s
353 5.803884 14 N s 103 -4.470828 4 C py
Vector 130 Occ=0.000000D+00 E= 2.783554D-01
MO Center= -1.1D-01, -1.1D+00, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.486320 1 C px 297 6.344289 12 N py
266 -6.094427 11 N s 353 -5.592075 14 N s
45 -5.467530 2 C py 74 5.387309 3 C py
208 5.033150 9 N s 499 4.767382 21 O s
268 -4.694540 11 N py 538 -4.590624 23 O s
Vector 131 Occ=0.000000D+00 E= 2.825064D-01
MO Center= -4.8D-01, 2.3D-01, -1.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.846634 9 N s 16 -20.534159 1 C py
101 -12.833213 4 C s 233 -5.943776 10 C s
160 5.540843 6 C px 162 -5.515055 6 C pz
237 -4.505578 10 C s 131 -4.444280 5 C px
132 -4.379828 5 C py 74 -4.317260 3 C py
Vector 132 Occ=0.000000D+00 E= 2.869035D-01
MO Center= 7.9D-01, -5.1D-02, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 19.648354 14 N s 208 17.709338 9 N s
161 -15.104596 6 C py 15 -13.011952 1 C px
16 -10.531710 1 C py 355 9.941919 14 N py
441 -9.268519 19 O s 101 -9.205855 4 C s
295 -7.642372 12 N s 354 -7.043613 14 N px
Vector 133 Occ=0.000000D+00 E= 2.926178D-01
MO Center= -6.8D-01, -5.7D-01, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.403333 1 C py 15 13.983209 1 C px
160 -12.764378 6 C px 131 9.769373 5 C px
295 8.818694 12 N s 101 8.213729 4 C s
43 -8.116672 2 C s 73 7.657644 3 C px
237 -7.243128 10 C s 74 5.858035 3 C py
Vector 134 Occ=0.000000D+00 E= 2.954714D-01
MO Center= -5.9D-01, -3.7D-01, -4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.552618 9 N s 73 9.606268 3 C px
16 -9.234983 1 C py 266 -6.957085 11 N s
178 6.048285 7 H s 101 -4.491918 4 C s
102 -3.498137 4 C px 177 3.441811 7 H s
269 3.428524 11 N pz 160 3.154856 6 C px
Vector 135 Occ=0.000000D+00 E= 2.974989D-01
MO Center= 4.0D-01, -1.5D+00, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.879562 11 N s 208 -14.986249 9 N s
131 11.234825 5 C px 188 -9.665678 8 H s
132 -9.592303 5 C py 73 8.185213 3 C px
102 -7.862249 4 C px 295 -6.780642 12 N s
43 6.143213 2 C s 159 5.729539 6 C s
Vector 136 Occ=0.000000D+00 E= 3.037347D-01
MO Center= 3.5D-01, -1.5D+00, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 8.467774 13 O s 297 -5.020058 12 N py
237 -4.675595 10 C s 45 4.427193 2 C py
15 -4.237609 1 C px 412 -3.788918 18 O s
517 -3.655973 22 H s 567 -3.616714 24 O s
296 -3.589810 12 N px 355 -3.600240 14 N py
Vector 137 Occ=0.000000D+00 E= 3.093467D-01
MO Center= -1.5D-01, 3.6D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.420554 9 N s 16 -15.899284 1 C py
266 -12.661451 11 N s 44 -9.396770 2 C px
101 -6.932414 4 C s 132 -6.512240 5 C py
295 -6.236643 12 N s 268 6.143847 11 N py
353 -6.059460 14 N s 159 5.275146 6 C s
Vector 138 Occ=0.000000D+00 E= 3.178659D-01
MO Center= 3.5D-01, 1.4D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.710681 9 N s 355 8.029791 14 N py
297 -7.181707 12 N py 161 -7.144682 6 C py
132 6.190412 5 C py 46 5.906850 2 C pz
266 -5.926230 11 N s 15 -5.604059 1 C px
17 -5.349447 1 C pz 353 -5.364034 14 N s
Vector 139 Occ=0.000000D+00 E= 3.186693D-01
MO Center= -4.7D-01, -1.2D-01, 8.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.782489 11 N s 295 10.546570 12 N s
45 -9.368248 2 C py 74 8.372126 3 C py
15 7.943648 1 C px 73 7.707206 3 C px
296 7.440410 12 N px 43 -6.446097 2 C s
178 6.475737 7 H s 353 6.394553 14 N s
Vector 140 Occ=0.000000D+00 E= 3.222008D-01
MO Center= 9.8D-01, 9.6D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.546207 11 N s 16 -16.324668 1 C py
101 -15.098208 4 C s 211 -11.503384 9 N pz
160 7.979945 6 C px 269 -7.207339 11 N pz
162 -6.080036 6 C pz 353 -6.093460 14 N s
267 -5.738340 11 N px 132 -5.217222 5 C py
Vector 141 Occ=0.000000D+00 E= 3.240634D-01
MO Center= -7.3D-01, 1.7D-01, -9.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.535398 1 C py 160 -15.775949 6 C px
15 14.275603 1 C px 101 12.926938 4 C s
208 -11.862752 9 N s 237 -9.168005 10 C s
266 -8.208461 11 N s 354 8.194809 14 N px
45 7.853891 2 C py 44 -7.623009 2 C px
Vector 142 Occ=0.000000D+00 E= 3.289924D-01
MO Center= -1.1D-01, -1.7D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.199110 1 C py 101 16.278475 4 C s
266 -11.660383 11 N s 208 -11.405542 9 N s
132 8.974806 5 C py 297 -7.674259 12 N py
160 -7.525197 6 C px 44 6.163053 2 C px
353 6.106905 14 N s 538 6.064213 23 O s
Vector 143 Occ=0.000000D+00 E= 3.340343D-01
MO Center= 3.9D-01, 7.9D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.005457 10 C s 16 -11.464495 1 C py
208 11.277090 9 N s 101 -8.918073 4 C s
210 -7.393624 9 N py 160 7.038104 6 C px
44 -6.318485 2 C px 353 -5.205905 14 N s
295 -4.842799 12 N s 73 4.659117 3 C px
Vector 144 Occ=0.000000D+00 E= 3.347485D-01
MO Center= 2.0D-02, 9.3D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.249368 11 N s 16 -22.289217 1 C py
101 -20.668866 4 C s 210 -16.693255 9 N py
44 -11.157179 2 C px 211 -10.092597 9 N pz
269 -8.784812 11 N pz 237 7.975320 10 C s
14 -7.694461 1 C s 295 -6.821968 12 N s
Vector 145 Occ=0.000000D+00 E= 3.461473D-01
MO Center= -2.9D-01, 1.9D-02, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.532832 1 C py 101 18.824495 4 C s
266 -16.808032 11 N s 160 -12.074347 6 C px
208 -11.441083 9 N s 131 9.386984 5 C px
237 -9.027557 10 C s 14 7.572572 1 C s
72 7.442949 3 C s 211 6.628096 9 N pz
Vector 146 Occ=0.000000D+00 E= 3.468723D-01
MO Center= -3.1D-01, -4.2D-01, 8.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.629640 1 C py 101 16.548101 4 C s
266 -16.439317 11 N s 210 -8.752761 9 N py
268 8.380905 11 N py 159 -7.799651 6 C s
103 7.209915 4 C py 297 -6.298258 12 N py
43 -5.947514 2 C s 10 -5.470382 1 C s
Vector 147 Occ=0.000000D+00 E= 3.504244D-01
MO Center= 1.8D-01, 2.7D-01, -1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.847814 11 N s 16 -10.235960 1 C py
160 -10.046331 6 C px 101 -8.961696 4 C s
237 8.848966 10 C s 15 7.636357 1 C px
354 7.228558 14 N px 355 -6.068796 14 N py
46 5.855467 2 C pz 295 5.707839 12 N s
Vector 148 Occ=0.000000D+00 E= 3.530551D-01
MO Center= -1.6D-01, -1.3D-02, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.772720 11 N s 101 -14.524210 4 C s
353 13.340671 14 N s 16 -12.398708 1 C py
14 -9.228101 1 C s 324 7.855206 13 O s
45 -7.708919 2 C py 161 -7.183031 6 C py
211 -6.625716 9 N pz 72 -5.579863 3 C s
Vector 149 Occ=0.000000D+00 E= 3.587772D-01
MO Center= -9.8D-01, -3.5D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.987326 1 C py 237 -15.446828 10 C s
101 12.346751 4 C s 45 11.444063 2 C py
208 -10.656026 9 N s 103 9.670722 4 C py
268 7.255690 11 N py 74 -7.006505 3 C py
160 -6.295217 6 C px 44 -5.763069 2 C px
Vector 150 Occ=0.000000D+00 E= 3.658122D-01
MO Center= -3.4D-01, 4.9D-01, -4.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.704712 11 N s 208 -23.279396 9 N s
353 14.462034 14 N s 237 -10.992178 10 C s
210 -9.272294 9 N py 211 -7.395818 9 N pz
269 -6.874368 11 N pz 412 -5.497325 18 O s
161 -5.398267 6 C py 16 5.107085 1 C py
Vector 151 Occ=0.000000D+00 E= 3.725966D-01
MO Center= 2.0D-01, 4.0D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.982764 11 N s 17 9.693180 1 C pz
211 -8.141123 9 N pz 208 -7.827541 9 N s
46 -7.482918 2 C pz 162 -6.736250 6 C pz
161 -6.359615 6 C py 237 5.428695 10 C s
298 5.397406 12 N pz 101 -5.305721 4 C s
Vector 152 Occ=0.000000D+00 E= 3.786736D-01
MO Center= 5.5D-01, 3.2D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.714226 9 N s 266 -18.204732 11 N s
295 -12.338384 12 N s 103 9.982330 4 C py
44 -9.580397 2 C px 74 -9.199458 3 C py
45 8.859921 2 C py 161 7.511898 6 C py
237 6.816424 10 C s 355 -6.789114 14 N py
Vector 153 Occ=0.000000D+00 E= 3.817602D-01
MO Center= -7.8D-02, 2.1D-02, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.967400 11 N s 16 -23.438493 1 C py
101 -17.770726 4 C s 103 -11.043005 4 C py
208 -10.152449 9 N s 211 -9.800993 9 N pz
268 -9.054238 11 N py 14 -8.875189 1 C s
237 8.511104 10 C s 295 8.369681 12 N s
Vector 154 Occ=0.000000D+00 E= 3.843527D-01
MO Center= -1.4D-01, 8.3D-01, 8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.370864 9 N s 103 -15.429813 4 C py
74 10.307777 3 C py 269 9.714162 11 N pz
297 9.239492 12 N py 499 -8.723558 21 O s
45 -7.887273 2 C py 132 7.909623 5 C py
161 -7.795057 6 C py 16 -7.564253 1 C py
Vector 155 Occ=0.000000D+00 E= 3.912863D-01
MO Center= 3.9D-01, 9.4D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 47.955590 11 N s 16 -26.314026 1 C py
101 -25.049310 4 C s 211 -14.717479 9 N pz
237 14.466640 10 C s 470 -13.921240 20 O s
268 -12.570191 11 N py 208 -10.453388 9 N s
72 -10.324004 3 C s 14 -9.696230 1 C s
Vector 156 Occ=0.000000D+00 E= 3.968174D-01
MO Center= 6.3D-02, 6.0D-01, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.394617 9 N s 16 -25.976419 1 C py
17 -16.008680 1 C pz 101 -12.769573 4 C s
211 11.212765 9 N pz 46 10.746006 2 C pz
295 10.291766 12 N s 44 -8.778133 2 C px
266 -8.324728 11 N s 355 8.137858 14 N py
Vector 157 Occ=0.000000D+00 E= 4.007269D-01
MO Center= -1.9D-01, 3.2D-01, -3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 20.880811 14 N s 44 19.116156 2 C px
266 -17.770235 11 N s 15 -15.345859 1 C px
295 14.148526 12 N s 296 -10.565286 12 N px
567 -10.331336 24 O s 159 -10.013063 6 C s
101 8.962193 4 C s 441 -8.515244 19 O s
Vector 158 Occ=0.000000D+00 E= 4.112827D-01
MO Center= -5.8D-01, 4.1D-01, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 33.731375 12 N s 16 20.748529 1 C py
44 14.601047 2 C px 567 -14.324940 24 O s
101 13.258742 4 C s 353 -11.086308 14 N s
45 -10.219173 2 C py 538 -9.904423 23 O s
296 -7.998283 12 N px 74 7.815925 3 C py
Vector 159 Occ=0.000000D+00 E= 4.153007D-01
MO Center= 6.0D-01, 2.7D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 19.824206 14 N s 160 -18.313665 6 C px
266 -14.148412 11 N s 412 -13.839741 18 O s
15 13.003300 1 C px 354 10.441854 14 N px
210 9.988454 9 N py 295 8.901975 12 N s
162 7.933342 6 C pz 470 7.794881 20 O s
Vector 160 Occ=0.000000D+00 E= 4.212962D-01
MO Center= 1.6D-01, -2.9D-01, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 50.760094 1 C py 101 38.088665 4 C s
208 -31.461808 9 N s 266 -21.642375 11 N s
132 16.382626 5 C py 160 -16.225093 6 C px
237 -14.570005 10 C s 74 13.966356 3 C py
72 12.857844 3 C s 14 12.693142 1 C s
Vector 161 Occ=0.000000D+00 E= 4.282687D-01
MO Center= 6.1D-01, 2.2D-01, -3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.119234 14 N s 16 16.485270 1 C py
266 -15.508693 11 N s 160 -11.631360 6 C px
441 -10.975136 19 O s 101 10.655474 4 C s
161 -10.391260 6 C py 211 8.555622 9 N pz
237 8.508797 10 C s 412 -8.308458 18 O s
Vector 162 Occ=0.000000D+00 E= 4.452273D-01
MO Center= -8.0D-01, -2.1D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 11.969092 20 O s 15 -10.744611 1 C px
160 10.463095 6 C px 266 -10.507297 11 N s
567 9.719835 24 O s 297 9.127550 12 N py
44 8.360095 2 C px 268 7.961210 11 N py
155 6.887199 6 C s 97 6.822595 4 C s
Vector 163 Occ=0.000000D+00 E= 4.478853D-01
MO Center= -6.4D-02, 4.2D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.765242 12 N s 237 11.094155 10 C s
470 -10.029266 20 O s 45 -9.134849 2 C py
208 8.932478 9 N s 266 -7.220027 11 N s
44 7.178574 2 C px 499 6.989132 21 O s
10 5.979102 1 C s 268 -5.503518 11 N py
Vector 164 Occ=0.000000D+00 E= 4.578581D-01
MO Center= -6.1D-01, 1.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 10.583738 23 O s 268 -7.406411 11 N py
295 -7.221395 12 N s 470 -6.681044 20 O s
297 -5.934640 12 N py 499 5.660850 21 O s
441 -5.028109 19 O s 211 -4.869122 9 N pz
15 -4.333814 1 C px 16 -4.298919 1 C py
Vector 165 Occ=0.000000D+00 E= 4.605601D-01
MO Center= 2.2D-01, -3.4D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.876363 12 N s 16 12.227548 1 C py
44 11.419828 2 C px 441 10.346633 19 O s
45 -9.684000 2 C py 266 -9.679228 11 N s
355 -9.632624 14 N py 74 9.464870 3 C py
101 9.354881 4 C s 126 7.108194 5 C s
Vector 166 Occ=0.000000D+00 E= 4.625120D-01
MO Center= -1.8D-01, -8.5D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.668860 12 N s 353 13.088218 14 N s
266 12.248964 11 N s 441 -11.887897 19 O s
10 -8.856436 1 C s 355 7.726666 14 N py
210 -6.759144 9 N py 44 6.464165 2 C px
45 -6.395518 2 C py 16 -6.187093 1 C py
Vector 167 Occ=0.000000D+00 E= 4.674336D-01
MO Center= -7.5D-01, -4.1D-01, -9.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 13.735019 23 O s 295 -12.406688 12 N s
16 11.245973 1 C py 297 -9.446389 12 N py
210 8.982805 9 N py 160 -8.634353 6 C px
101 7.298600 4 C s 45 7.129344 2 C py
266 -6.416958 11 N s 44 -6.086173 2 C px
Vector 168 Occ=0.000000D+00 E= 4.769996D-01
MO Center= 4.0D-01, -5.2D-01, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.290980 14 N s 160 -15.379220 6 C px
16 12.452361 1 C py 441 -10.661652 19 O s
266 -10.321707 11 N s 101 9.571551 4 C s
15 6.394123 1 C px 162 6.156174 6 C pz
39 5.802321 2 C s 43 -5.329500 2 C s
Vector 169 Occ=0.000000D+00 E= 4.814670D-01
MO Center= 1.2D-01, -1.4D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.863402 11 N s 470 -12.504982 20 O s
412 -12.428486 18 O s 160 -11.265960 6 C px
208 -10.023643 9 N s 268 -8.812345 11 N py
441 8.781003 19 O s 355 -8.545753 14 N py
68 -8.026901 3 C s 295 7.939523 12 N s
Vector 170 Occ=0.000000D+00 E= 4.958857D-01
MO Center= -4.4D-01, 7.6D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.913399 1 C py 266 -21.196603 11 N s
101 18.814398 4 C s 499 17.295671 21 O s
538 -14.878287 23 O s 268 -13.746445 11 N py
295 12.605252 12 N s 470 -12.257377 20 O s
210 9.694804 9 N py 44 9.473594 2 C px
Vector 171 Occ=0.000000D+00 E= 4.971860D-01
MO Center= -5.0D-02, -6.8D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.363806 1 C py 97 8.027683 4 C s
297 -7.451146 12 N py 441 7.420960 19 O s
210 7.217643 9 N py 101 6.319678 4 C s
324 -6.112469 13 O s 567 -5.265111 24 O s
355 -4.932738 14 N py 266 -4.710554 11 N s
Vector 172 Occ=0.000000D+00 E= 5.029551D-01
MO Center= -1.1D+00, -4.6D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 23.426632 24 O s 538 -17.143387 23 O s
297 16.996347 12 N py 412 -14.841472 18 O s
44 -13.687983 2 C px 353 13.679008 14 N s
160 -13.557449 6 C px 296 13.587184 12 N px
15 12.198574 1 C px 295 -10.536083 12 N s
center of mass
--------------
x = -0.10093540 y = -0.04152115 z = 0.04249387
moments of inertia (a.u.)
------------------
4060.283491567807 -216.986868343932 603.440121375218
-216.986868343932 3681.695607227028 -502.726344370165
603.440121375218 -502.726344370165 6245.147429381195
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.170974 7.111755 7.111755 -14.394484
1 0 1 0 -2.157922 2.426199 2.426199 -7.010320
1 0 0 1 -1.648923 -1.058821 -1.058821 0.468719
2 2 0 0 -89.374066 -788.471309 -788.471309 1487.568551
2 1 1 0 -5.675986 -54.130373 -54.130373 102.584761
2 1 0 1 1.649108 152.700941 152.700941 -303.752775
2 0 2 0 -69.041127 -912.007107 -912.007107 1754.973088
2 0 1 1 -3.823990 -121.788294 -121.788294 239.752598
2 0 0 2 -78.462656 -233.335516 -233.335516 388.208376
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.247199 0.141339 -0.331269 0.000985 -0.000510 -0.000638
2 C -2.498831 -1.157532 0.230512 -0.002314 0.001767 0.001461
3 C -2.698599 -3.761678 0.084609 -0.000411 0.001283 -0.000112
4 C -0.593625 -5.203472 -0.546705 0.000663 0.000403 0.000019
5 C 1.669315 -3.998918 -1.107341 -0.000396 0.000422 0.000699
6 C 1.800522 -1.385348 -1.050308 0.002563 0.000596 -0.001941
7 H -4.480431 -4.666344 0.482153 -0.000341 -0.000336 -0.000484
8 H 3.348827 -5.057044 -1.587765 0.000268 -0.000632 0.000308
9 N -0.054531 2.800143 -0.126405 -0.003720 0.001452 0.003354
10 C -0.630579 4.571019 -2.158203 0.002249 -0.000028 -0.001021
11 N 0.916381 3.746150 2.089202 0.001616 0.000508 0.001407
12 N -4.842449 0.180882 1.023056 -0.000507 -0.000523 -0.000829
13 O -0.869329 -7.752154 -0.593178 0.000366 -0.003114 -0.000169
14 N 4.277330 -0.294050 -1.756920 0.000028 -0.001533 0.000565
15 H -2.057003 5.916679 -1.537002 -0.000369 0.000643 0.000200
16 H -1.358673 3.473916 -3.736342 -0.000557 -0.000409 -0.000636
17 H 1.067749 5.567774 -2.746814 0.000335 0.000283 -0.000242
18 O 6.123511 -1.651976 -1.491225 -0.001711 0.000621 -0.000890
19 O 4.316832 1.846574 -2.617574 -0.000002 0.000028 0.000397
20 O 1.527543 2.199509 3.704813 -0.000406 0.001742 -0.001768
21 O 1.071096 6.038078 2.245998 -0.000585 -0.002605 0.000098
22 H 0.710023 -8.558653 -0.996538 -0.000178 0.000511 0.000178
23 O -4.685508 2.371772 1.716910 0.000650 -0.000141 -0.000519
24 O -6.797661 -1.045675 0.941847 0.001776 -0.000428 0.000565
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.40 |
----------------------------------------
| WALL | 0.04 | 64.63 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -1015.93029604 -2.9D-04 0.00263 0.00069 0.02222 0.09837 4444.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40730 0.00048
2 Stretch 1 6 1.40416 0.00159
3 Stretch 1 9 1.41483 0.00158
4 Stretch 2 3 1.38426 0.00074
5 Stretch 2 12 1.48849 -0.00234
6 Stretch 3 4 1.39086 0.00139
7 Stretch 3 7 1.07820 0.00035
8 Stretch 4 5 1.38864 0.00006
9 Stretch 4 13 1.35680 0.00257
10 Stretch 5 6 1.38511 0.00074
11 Stretch 5 8 1.08077 0.00048
12 Stretch 6 14 1.48026 -0.00185
13 Stretch 9 10 1.45846 0.00122
14 Stretch 9 11 1.37449 -0.00012
15 Stretch 10 15 1.08853 0.00074
16 Stretch 10 16 1.08762 0.00090
17 Stretch 10 17 1.08762 0.00048
18 Stretch 11 20 1.22694 -0.00250
19 Stretch 11 21 1.21842 -0.00263
20 Stretch 12 23 1.21895 -0.00025
21 Stretch 12 24 1.22215 -0.00130
22 Stretch 13 22 0.96239 -0.00042
23 Stretch 14 18 1.22089 -0.00184
24 Stretch 14 19 1.22108 -0.00012
25 Bend 1 2 3 122.62177 -0.00004
26 Bend 1 2 12 122.17821 0.00025
27 Bend 1 6 5 122.80039 -0.00012
28 Bend 1 6 14 121.82244 0.00037
29 Bend 1 9 10 124.57041 -0.00009
30 Bend 1 9 11 117.03208 -0.00014
31 Bend 2 1 6 115.44325 -0.00023
32 Bend 2 1 9 122.04065 -0.00031
33 Bend 2 3 4 119.88970 0.00026
34 Bend 2 3 7 119.86259 0.00000
35 Bend 2 12 23 118.72916 -0.00016
36 Bend 2 12 24 116.27979 -0.00057
37 Bend 3 2 12 115.19997 -0.00021
38 Bend 3 4 5 119.35034 -0.00029
39 Bend 3 4 13 117.61438 0.00062
40 Bend 4 3 7 120.24385 -0.00026
41 Bend 4 5 6 119.79594 0.00041
42 Bend 4 5 8 121.43871 -0.00044
43 Bend 4 13 22 110.57630 -0.00035
44 Bend 5 4 13 123.03461 -0.00033
45 Bend 5 6 14 115.36760 -0.00025
46 Bend 6 1 9 122.50097 0.00054
47 Bend 6 5 8 118.76521 0.00003
48 Bend 6 14 18 116.73176 -0.00019
49 Bend 6 14 19 118.11798 0.00007
50 Bend 9 10 15 110.03759 0.00003
51 Bend 9 10 16 107.28442 0.00003
52 Bend 9 10 17 110.48873 0.00009
53 Bend 9 11 20 116.74132 0.00005
54 Bend 9 11 21 116.47119 0.00003
55 Bend 10 9 11 118.22593 0.00019
56 Bend 15 10 16 109.59812 -0.00005
57 Bend 15 10 17 110.01275 -0.00009
58 Bend 16 10 17 109.37166 -0.00001
59 Bend 18 14 19 125.11800 0.00011
60 Bend 20 11 21 126.78688 -0.00009
61 Bend 23 12 24 124.98749 0.00073
62 Torsion 1 2 3 4 2.47219 0.00010
63 Torsion 1 2 3 7 -178.24083 0.00009
64 Torsion 1 2 12 23 -15.68516 0.00018
65 Torsion 1 2 12 24 164.96652 0.00051
66 Torsion 1 6 5 4 2.96869 0.00018
67 Torsion 1 6 5 8 -176.89576 0.00021
68 Torsion 1 6 14 18 154.99989 0.00041
69 Torsion 1 6 14 19 -26.95903 0.00016
70 Torsion 1 9 10 15 123.70691 0.00031
71 Torsion 1 9 10 16 4.53676 0.00034
72 Torsion 1 9 10 17 -114.61415 0.00027
73 Torsion 1 9 11 20 -0.18681 -0.00008
74 Torsion 1 9 11 21 -179.92245 0.00005
75 Torsion 2 1 6 5 -2.62458 -0.00023
76 Torsion 2 1 6 14 178.55338 -0.00014
77 Torsion 2 1 9 10 -89.30683 -0.00053
78 Torsion 2 1 9 11 95.55252 -0.00009
79 Torsion 2 3 4 5 -2.15309 -0.00018
80 Torsion 2 3 4 13 178.13482 -0.00015
81 Torsion 3 2 1 6 -0.11064 0.00010
82 Torsion 3 2 1 9 -178.72878 0.00017
83 Torsion 3 2 12 23 164.39575 0.00018
84 Torsion 3 2 12 24 -14.95257 0.00051
85 Torsion 3 4 5 6 -0.47389 0.00003
86 Torsion 3 4 5 8 179.38684 0.00000
87 Torsion 3 4 13 22 -178.13815 0.00004
88 Torsion 4 3 2 12 -177.60912 0.00010
89 Torsion 4 5 6 14 -178.13900 0.00010
90 Torsion 5 4 3 7 178.56268 -0.00017
91 Torsion 5 4 13 22 2.16120 0.00006
92 Torsion 5 6 1 9 175.98653 -0.00031
93 Torsion 5 6 14 18 -23.90431 0.00049
94 Torsion 5 6 14 19 154.13677 0.00024
95 Torsion 6 1 2 12 179.97628 0.00010
96 Torsion 6 1 9 10 92.17275 -0.00044
97 Torsion 6 1 9 11 -82.96790 -0.00001
98 Torsion 6 5 4 13 179.22180 0.00000
99 Torsion 7 3 2 12 1.67786 0.00009
100 Torsion 7 3 4 13 -1.14941 -0.00015
101 Torsion 8 5 4 13 -0.91747 -0.00003
102 Torsion 8 5 6 14 1.99655 0.00013
103 Torsion 9 1 2 12 1.35814 0.00017
104 Torsion 9 1 6 14 -2.83551 -0.00022
105 Torsion 10 9 11 20 -175.64616 0.00034
106 Torsion 10 9 11 21 4.61821 0.00047
107 Torsion 11 9 10 15 -61.20586 -0.00014
108 Torsion 11 9 10 16 179.62399 -0.00012
109 Torsion 11 9 10 17 60.47308 -0.00018
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.38369E-07
Largest S eigenvalue : 5.45651E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.38D-07 4.49D-07 5.47D-07 1.88D-06 3.60D-06 5.46D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 4322.2
Time prior to 1st pass: 4322.3
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9272619505 -2.44D+03 6.16D-04 2.30D-02 4347.3
d= 0,ls=0.0,diis 2 -1015.9304403022 -3.18D-03 6.17D-05 3.56D-04 4368.9
d= 0,ls=0.0,diis 3 -1015.9304609314 -2.06D-05 3.88D-05 3.46D-04 4390.6
d= 0,ls=0.0,diis 4 -1015.9304803304 -1.94D-05 1.95D-05 1.62D-04 4412.3
d= 0,ls=0.0,diis 5 -1015.9304938832 -1.36D-05 6.94D-06 2.80D-05 4433.8
d= 0,ls=0.0,diis 6 -1015.9304965326 -2.65D-06 2.66D-06 1.67D-06 4455.4
d= 0,ls=0.0,diis 7 -1015.9304966630 -1.30D-07 1.12D-06 6.40D-07 4477.0
Total DFT energy = -1015.930496663016
One electron energy = -4215.611180453676
Coulomb energy = 1903.858051505357
Exchange-Corr. energy = -127.869531034557
Nuclear repulsion energy = 1423.692163319859
Numeric. integr. density = 132.000039654779
Total iterative time = 154.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023501D+01
MO Center= -3.2D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565252 10 C s 225 0.452890 10 C s
Vector 19 Occ=2.000000D+00 E=-1.275512D+00
MO Center= 2.5D+00, -4.0D-02, -9.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.387496 14 N s 404 0.264306 18 O s
433 0.264009 19 O s 349 0.170200 14 N s
437 0.156300 19 O s 408 0.153283 18 O s
Vector 20 Occ=2.000000D+00 E=-1.272458D+00
MO Center= -2.7D+00, 2.4D-01, 6.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.388296 12 N s 530 0.266030 23 O s
559 0.261845 24 O s 291 0.161216 12 N s
534 0.157733 23 O s 563 0.151003 24 O s
Vector 21 Occ=2.000000D+00 E=-1.261415D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401664 11 N s 491 0.250122 21 O s
462 0.238668 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129479D+00
MO Center= -3.1D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504645 13 O s 320 0.350123 13 O s
312 -0.171380 13 O s
Vector 23 Occ=2.000000D+00 E=-1.102420D+00
MO Center= 2.5D+00, -2.5D-02, -1.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.354065 18 O s 433 0.354658 19 O s
437 0.252806 19 O s 408 -0.250111 18 O s
347 0.178956 14 N py
Vector 24 Occ=2.000000D+00 E=-1.098794D+00
MO Center= -2.8D+00, 2.4D-01, 6.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.354588 24 O s 530 -0.351677 23 O s
534 -0.260100 23 O s 563 0.255701 24 O s
289 -0.177159 12 N py
Vector 25 Occ=2.000000D+00 E=-1.078931D+00
MO Center= 5.8D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350673 21 O s 462 -0.346639 20 O s
466 -0.257640 20 O s 495 0.254293 21 O s
260 0.204298 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015193D+00
MO Center= 5.8D-02, 1.2D+00, 1.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400569 9 N s 204 0.249230 9 N s
6 0.176204 1 C s 208 -0.156422 9 N s
Vector 27 Occ=2.000000D+00 E=-9.412002D-01
MO Center= -1.2D-01, -8.3D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220872 6 C s 35 0.211164 2 C s
122 0.186667 5 C s 64 0.179859 3 C s
200 -0.151784 9 N s
Vector 28 Occ=2.000000D+00 E=-8.762472D-01
MO Center= -1.7D-01, -7.6D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262291 2 C s 151 -0.257362 6 C s
64 0.168093 3 C s 353 0.160605 14 N s
295 -0.155956 12 N s 122 -0.153978 5 C s
Vector 29 Occ=2.000000D+00 E=-8.347321D-01
MO Center= -2.2D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.279121 4 C s 6 -0.179633 1 C s
122 0.173660 5 C s 64 0.166186 3 C s
Vector 30 Occ=2.000000D+00 E=-7.740630D-01
MO Center= -1.5D-02, 7.9D-01, -2.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.195201 1 C s 258 -0.185319 11 N s
229 0.152846 10 C s
Vector 31 Occ=2.000000D+00 E=-7.695566D-01
MO Center= -2.1D-01, 1.3D+00, -5.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.334823 10 C s 6 -0.170673 1 C s
Vector 32 Occ=2.000000D+00 E=-7.557772D-01
MO Center= -7.1D-02, -1.5D+00, -3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.284077 5 C s 64 -0.257547 3 C s
345 -0.153845 14 N s
Vector 33 Occ=2.000000D+00 E=-6.982171D-01
MO Center= -4.3D-01, -1.0D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217456 4 C s 318 0.153310 13 O py
Vector 34 Occ=2.000000D+00 E=-6.498007D-01
MO Center= -2.3D-01, -6.3D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.166120 12 N s 151 0.152097 6 C s
Vector 35 Occ=2.000000D+00 E=-6.373961D-01
MO Center= 4.0D-01, -3.1D-01, -3.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218216 14 N s 437 -0.177208 19 O s
408 -0.172664 18 O s 433 -0.168408 19 O s
404 -0.164240 18 O s
Vector 36 Occ=2.000000D+00 E=-6.175602D-01
MO Center= -3.3D-01, -9.7D-01, -1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.206758 1 C py 563 0.169408 24 O s
287 -0.157330 12 N s 101 0.152978 4 C s
559 0.152717 24 O s
Vector 37 Occ=2.000000D+00 E=-5.947658D-01
MO Center= 8.9D-02, -4.1D-01, -2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.233205 9 N s 266 -0.180611 11 N s
348 -0.161854 14 N pz 534 -0.162529 23 O s
Vector 38 Occ=2.000000D+00 E=-5.862865D-01
MO Center= 5.1D-01, 1.3D+00, 9.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.311586 9 N s 466 -0.255811 20 O s
266 -0.231274 11 N s 462 -0.232050 20 O s
258 0.229735 11 N s 495 -0.222764 21 O s
491 -0.199706 21 O s 262 0.156287 11 N s
Vector 39 Occ=2.000000D+00 E=-5.787512D-01
MO Center= 2.0D-01, 5.5D-02, -6.7D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.153154 9 N s 353 0.152118 14 N s
Vector 40 Occ=2.000000D+00 E=-5.747009D-01
MO Center= -1.8D+00, -1.8D-02, 2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.288246 12 N pz 286 0.189624 12 N pz
294 0.175323 12 N pz 562 0.154904 24 O pz
Vector 41 Occ=2.000000D+00 E=-5.686958D-01
MO Center= 1.7D+00, -1.3D-01, -6.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.248535 14 N pz 344 0.163307 14 N pz
266 0.152656 11 N s 352 0.150579 14 N pz
Vector 42 Occ=2.000000D+00 E=-5.665071D-01
MO Center= 5.7D-01, 1.0D+00, 5.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.256312 11 N px 255 0.169005 11 N px
263 0.160500 11 N px
Vector 43 Occ=2.000000D+00 E=-5.580636D-01
MO Center= -1.8D+00, -8.4D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.236729 24 O s 559 0.199616 24 O s
288 0.184456 12 N px 560 -0.154071 24 O px
Vector 44 Occ=2.000000D+00 E=-5.533311D-01
MO Center= -4.3D-02, 1.7D+00, 2.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.184488 21 O s 260 -0.153962 11 N py
491 0.154548 21 O s
Vector 45 Occ=2.000000D+00 E=-5.501672D-01
MO Center= 8.1D-01, 9.5D-05, -4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 -0.198007 14 N py 437 0.198166 19 O s
408 -0.165154 18 O s 433 0.151965 19 O s
534 0.151499 23 O s
Vector 46 Occ=2.000000D+00 E=-5.329058D-01
MO Center= -1.0D-01, -3.1D-01, 1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.160148 11 N s
Vector 47 Occ=2.000000D+00 E=-5.149006D-01
MO Center= -1.9D-01, 6.0D-01, 6.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.177165 20 O s 495 -0.173887 21 O s
260 0.157506 11 N py
Vector 48 Occ=2.000000D+00 E=-4.856867D-01
MO Center= -5.2D-01, -3.7D-01, -2.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.152812 3 C py
Vector 49 Occ=2.000000D+00 E=-4.799148D-01
MO Center= -3.0D-01, -2.4D+00, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.242481 1 C py 319 -0.230678 13 O pz
101 0.211593 4 C s 96 -0.200914 4 C pz
266 -0.201596 11 N s 323 -0.200585 13 O pz
315 -0.157160 13 O pz 208 -0.150586 9 N s
Vector 50 Occ=2.000000D+00 E=-4.695614D-01
MO Center= -3.0D-02, -1.2D+00, -3.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.137292 3 C px 317 -0.130870 13 O px
186 0.129367 8 H s 230 0.126353 10 C px
Vector 51 Occ=2.000000D+00 E=-4.552723D-01
MO Center= -2.1D-01, 1.3D+00, -7.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.224638 10 C px 226 0.159136 10 C px
370 -0.156188 15 H s 390 0.150199 17 H s
Vector 52 Occ=2.000000D+00 E=-4.435101D-01
MO Center= -3.2D-01, 1.9D+00, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.224052 16 H s 231 -0.219910 10 C py
266 -0.197520 11 N s 227 -0.157325 10 C py
379 0.153499 16 H s
Vector 53 Occ=2.000000D+00 E=-4.356932D-01
MO Center= -4.0D-01, -3.1D+00, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.246706 13 O px 320 -0.217662 13 O s
321 0.193862 13 O px 313 0.172954 13 O px
94 -0.167321 4 C px 98 -0.167128 4 C px
Vector 54 Occ=2.000000D+00 E=-4.129443D-01
MO Center= -2.1D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.283556 11 N s 16 -0.248631 1 C py
319 -0.228134 13 O pz 101 -0.216859 4 C s
323 -0.203043 13 O pz 9 0.162702 1 C pz
154 0.157502 6 C pz 315 -0.155832 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.598462D-01
MO Center= 5.2D-01, -3.2D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.195000 18 O px 406 0.180864 18 O py
409 0.173456 18 O px 410 0.170207 18 O py
Vector 56 Occ=2.000000D+00 E=-3.571501D-01
MO Center= 2.0D+00, 1.8D-01, -8.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.309678 1 C py 436 0.274009 19 O pz
407 -0.258210 18 O pz 440 0.251939 19 O pz
411 -0.232691 18 O pz 353 0.209309 14 N s
432 0.188725 19 O pz 101 0.185290 4 C s
155 -0.178600 6 C s 403 -0.177521 18 O pz
Vector 57 Occ=2.000000D+00 E=-3.541558D-01
MO Center= -1.9D+00, 4.3D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.261550 23 O pz 537 0.239437 23 O pz
529 0.180698 23 O pz 562 -0.162539 24 O pz
531 -0.161707 23 O px 266 -0.159697 11 N s
535 -0.153656 23 O px
Vector 58 Occ=2.000000D+00 E=-3.522048D-01
MO Center= -7.2D-01, 3.4D-01, 2.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
562 0.203735 24 O pz 566 0.187112 24 O pz
160 0.178111 6 C px 434 -0.171094 19 O px
531 -0.168982 23 O px 44 0.166038 2 C px
295 0.162970 12 N s 438 -0.158812 19 O px
535 -0.159194 23 O px
Vector 59 Occ=2.000000D+00 E=-3.488596D-01
MO Center= 1.7D-01, 8.7D-02, -3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.255729 19 O px 438 0.241882 19 O px
353 0.204578 14 N s 430 0.178966 19 O px
Vector 60 Occ=2.000000D+00 E=-3.431012D-01
MO Center= 4.3D-01, 2.0D+00, 1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.399479 9 N s 494 0.263894 21 O pz
498 0.240295 21 O pz 16 -0.234568 1 C py
465 0.204182 20 O pz 490 0.185189 21 O pz
101 -0.180581 4 C s 469 0.176369 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.352959D-01
MO Center= -1.1D+00, 2.3D-02, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.252292 24 O py 565 0.228026 24 O py
531 0.187949 23 O px 535 0.177289 23 O px
557 0.176069 24 O py 406 -0.163750 18 O py
Vector 62 Occ=2.000000D+00 E=-3.282280D-01
MO Center= 1.3D-01, 1.1D+00, 9.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.228591 20 O px 492 -0.216512 21 O px
467 0.208285 20 O px 496 -0.195269 21 O px
459 0.157324 20 O px
Vector 63 Occ=2.000000D+00 E=-3.246135D-01
MO Center= 5.9D-01, 2.4D-01, 2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
492 0.181373 21 O px 208 -0.180353 9 N s
463 -0.168011 20 O px 496 0.164606 21 O px
467 -0.153615 20 O px
Vector 64 Occ=2.000000D+00 E=-3.174696D-01
MO Center= 3.0D-01, 5.7D-01, 9.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.225239 20 O py 266 -0.208337 11 N s
10 0.205897 1 C s 494 -0.202549 21 O pz
468 0.200454 20 O py 498 -0.190359 21 O pz
460 0.158268 20 O py 208 0.153258 9 N s
Vector 65 Occ=2.000000D+00 E=-2.932809D-01
MO Center= -4.3D-02, 4.3D-01, 2.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.218566 9 N px 205 0.210943 9 N px
494 0.157712 21 O pz 498 0.150102 21 O pz
Vector 66 Occ=2.000000D+00 E=-2.913649D-01
MO Center= -2.3D-02, 6.1D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.240503 9 N px 205 0.241063 9 N px
197 0.161845 9 N px
Vector 67 Occ=0.000000D+00 E=-1.362841D-01
MO Center= -9.0D-02, -6.6D-01, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.203738 3 C pz 129 -0.200817 5 C pz
352 0.194919 14 N pz 294 -0.184121 12 N pz
348 0.172407 14 N pz 67 0.166686 3 C pz
290 -0.162687 12 N pz 125 -0.161438 5 C pz
440 -0.156175 19 O pz 537 0.153008 23 O pz
Vector 68 Occ=0.000000D+00 E=-1.288837D-01
MO Center= -1.7D-01, -4.3D-02, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.241393 1 C pz 16 0.225439 1 C py
266 -0.224585 11 N s 294 -0.219824 12 N pz
352 -0.214791 14 N pz 290 -0.193015 12 N pz
348 -0.188784 14 N pz 101 0.187344 4 C s
9 0.176448 1 C pz 566 0.175727 24 O pz
Vector 69 Occ=0.000000D+00 E=-6.395876D-02
MO Center= 4.4D-01, 1.5D+00, 9.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.541077 14 N s 263 0.395036 11 N px
259 0.335508 11 N px 17 0.330140 1 C pz
295 -0.248045 12 N s 496 -0.242382 21 O px
467 -0.235181 20 O px 255 0.224597 11 N px
492 -0.207349 21 O px 463 -0.194375 20 O px
Vector 70 Occ=0.000000D+00 E=-5.865711D-02
MO Center= 1.3D-01, -7.0D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.463427 11 N s 100 -0.344960 4 C pz
17 -0.315035 1 C pz 96 -0.239392 4 C pz
158 0.218640 6 C pz 13 -0.215296 1 C pz
104 -0.208561 4 C pz 237 -0.206736 10 C s
16 0.196951 1 C py 162 0.194318 6 C pz
Vector 71 Occ=0.000000D+00 E=-4.785438D-02
MO Center= -4.8D-01, -7.9D-01, -1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.488872 6 C pz 133 -0.466808 5 C pz
46 -0.333522 2 C pz 42 -0.328822 2 C pz
158 0.289313 6 C pz 129 -0.266575 5 C pz
294 0.253941 12 N pz 290 0.215565 12 N pz
75 0.214220 3 C pz 38 -0.212632 2 C pz
Vector 72 Occ=0.000000D+00 E=-4.032032D-02
MO Center= 9.5D-01, -4.5D+00, -7.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.240965 8 H s 518 1.060527 22 H s
131 -0.857140 5 C px 517 0.635340 22 H s
160 0.583692 6 C px 295 -0.510231 12 N s
103 0.486817 4 C py 101 -0.481629 4 C s
178 0.448984 7 H s 97 -0.434561 4 C s
Vector 73 Occ=0.000000D+00 E=-1.375168D-02
MO Center= -9.2D-01, 3.7D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.925957 10 C s 382 -2.312518 16 H s
208 -1.223002 9 N s 353 1.223841 14 N s
178 -1.178770 7 H s 233 1.106366 10 C s
73 -0.934695 3 C px 160 -0.909166 6 C px
44 0.887146 2 C px 74 -0.784397 3 C py
Vector 74 Occ=0.000000D+00 E= 2.965811D-03
MO Center= 4.2D-01, -1.6D+00, -9.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.338060 8 H s 178 -2.767725 7 H s
131 -2.749683 5 C px 16 -2.604622 1 C py
73 -2.612781 3 C px 237 -2.019684 10 C s
101 -1.787799 4 C s 15 -1.552768 1 C px
208 1.551989 9 N s 160 1.530430 6 C px
Vector 75 Occ=0.000000D+00 E= 7.059325D-03
MO Center= -2.2D+00, -1.7D+00, 7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.889878 7 H s 73 2.726276 3 C px
72 -1.511109 3 C s 44 -1.481416 2 C px
15 1.395860 1 C px 353 1.317406 14 N s
101 -1.189941 4 C s 131 1.149588 5 C px
160 -1.089981 6 C px 74 0.985772 3 C py
Vector 76 Occ=0.000000D+00 E= 1.165153D-02
MO Center= 4.5D-01, 1.7D-02, -1.4D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.548307 10 C s 188 3.607150 8 H s
131 -2.754256 5 C px 160 2.456344 6 C px
518 -1.471224 22 H s 353 -1.411130 14 N s
103 -1.372153 4 C py 372 -1.323510 15 H s
15 -1.272998 1 C px 392 -1.260177 17 H s
Vector 77 Occ=0.000000D+00 E= 2.710571D-02
MO Center= 7.7D-02, 7.2D-01, -9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.146933 16 H s 208 -2.536129 9 N s
295 2.513291 12 N s 17 2.169614 1 C pz
392 -1.707830 17 H s 160 -1.679554 6 C px
372 -1.620890 15 H s 46 -1.608890 2 C pz
15 1.428776 1 C px 269 -1.413682 11 N pz
Vector 78 Occ=0.000000D+00 E= 3.309733D-02
MO Center= -3.8D-01, 5.2D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.577720 2 C px 353 -2.944971 14 N s
295 2.908087 12 N s 160 2.679632 6 C px
392 2.472129 17 H s 178 1.641781 7 H s
45 -1.596328 2 C py 372 -1.549402 15 H s
188 -1.399874 8 H s 16 1.191265 1 C py
Vector 79 Occ=0.000000D+00 E= 3.850015D-02
MO Center= -4.3D-01, -3.7D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.230544 15 H s 133 -1.431210 5 C pz
162 1.368488 6 C pz 382 -1.305112 16 H s
392 -1.095705 17 H s 16 1.042346 1 C py
266 -0.876224 11 N s 295 -0.862872 12 N s
237 0.840561 10 C s 45 0.810758 2 C py
Vector 80 Occ=0.000000D+00 E= 4.925051D-02
MO Center= -2.1D-01, 5.5D-01, -7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.650513 4 C py 237 3.420839 10 C s
44 -3.155411 2 C px 132 -2.749541 5 C py
372 -2.723265 15 H s 101 -2.607256 4 C s
16 -2.488401 1 C py 188 -2.154640 8 H s
392 2.123757 17 H s 518 1.985213 22 H s
Vector 81 Occ=0.000000D+00 E= 5.614184D-02
MO Center= 2.5D-01, -2.4D+00, -8.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.570556 6 C px 103 2.481181 4 C py
518 2.294448 22 H s 178 2.278248 7 H s
132 2.261106 5 C py 372 2.067005 15 H s
15 -2.049724 1 C px 188 1.966292 8 H s
159 -1.948450 6 C s 392 -1.956387 17 H s
Vector 82 Occ=0.000000D+00 E= 5.992472D-02
MO Center= 2.6D-01, -5.1D-01, -9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -4.803762 1 C py 160 4.805259 6 C px
237 4.272026 10 C s 188 -3.459183 8 H s
353 -2.641219 14 N s 208 2.490368 9 N s
101 -2.432467 4 C s 392 -2.271424 17 H s
15 -2.257218 1 C px 178 -2.234553 7 H s
Vector 83 Occ=0.000000D+00 E= 6.779425D-02
MO Center= -7.8D-01, -1.1D+00, 3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 3.859121 12 N s 16 -3.762231 1 C py
237 3.335652 10 C s 103 -2.903166 4 C py
46 -2.483491 2 C pz 266 2.394398 11 N s
44 2.373954 2 C px 101 -2.275532 4 C s
162 -2.076370 6 C pz 45 -2.057433 2 C py
Vector 84 Occ=0.000000D+00 E= 6.955346D-02
MO Center= 7.5D-02, -1.4D+00, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.540441 1 C py 132 2.564603 5 C py
101 1.781171 4 C s 353 1.784056 14 N s
15 -1.580062 1 C px 372 -1.554454 15 H s
75 -1.527034 3 C pz 295 -1.508638 12 N s
382 1.470445 16 H s 162 1.388585 6 C pz
Vector 85 Occ=0.000000D+00 E= 7.492050D-02
MO Center= 2.2D-01, -7.2D-01, -6.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.442784 5 C py 188 3.418299 8 H s
266 -2.680142 11 N s 382 -2.553582 16 H s
295 -2.468129 12 N s 44 -2.216340 2 C px
392 2.200969 17 H s 161 -2.095686 6 C py
17 2.014105 1 C pz 470 2.001839 20 O s
Vector 86 Occ=0.000000D+00 E= 8.257619D-02
MO Center= -1.7D-02, -3.1D-01, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.773130 1 C py 160 -4.132905 6 C px
101 3.546350 4 C s 208 -3.273491 9 N s
103 2.732176 4 C py 210 2.561681 9 N py
353 2.400028 14 N s 132 2.347414 5 C py
266 -2.102910 11 N s 73 -2.070040 3 C px
Vector 87 Occ=0.000000D+00 E= 8.915169D-02
MO Center= -3.8D-02, -1.1D+00, -9.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.222996 10 C s 16 -5.194691 1 C py
208 -3.962783 9 N s 101 -3.653454 4 C s
266 3.386871 11 N s 104 2.567835 4 C pz
178 -1.936096 7 H s 74 -1.897710 3 C py
269 -1.905991 11 N pz 239 -1.768337 10 C py
Vector 88 Occ=0.000000D+00 E= 8.955196D-02
MO Center= -1.0D+00, -1.7D+00, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.240656 14 N s 16 -5.050640 1 C py
295 -4.681499 12 N s 103 -4.052824 4 C py
237 3.920293 10 C s 567 3.522592 24 O s
101 -3.166969 4 C s 162 2.985204 6 C pz
266 2.871431 11 N s 102 -2.777256 4 C px
Vector 89 Occ=0.000000D+00 E= 9.437758D-02
MO Center= 2.8D-01, -3.4D-01, -7.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.888023 8 H s 208 6.914659 9 N s
16 -6.388342 1 C py 103 -5.592119 4 C py
266 5.545049 11 N s 131 -5.431419 5 C px
101 -5.023174 4 C s 382 3.910698 16 H s
14 -3.385738 1 C s 353 3.378526 14 N s
Vector 90 Occ=0.000000D+00 E= 9.891837D-02
MO Center= -9.1D-01, -7.7D-01, -6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.309509 10 C s 16 -6.475159 1 C py
15 -6.156880 1 C px 73 -6.100519 3 C px
178 -5.782671 7 H s 131 -5.258062 5 C px
74 -4.716766 3 C py 101 -4.167609 4 C s
160 4.173355 6 C px 188 4.117400 8 H s
Vector 91 Occ=0.000000D+00 E= 1.050173D-01
MO Center= 2.1D-01, -2.8D-01, -8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.400626 14 N s 412 -5.032558 18 O s
295 -4.683470 12 N s 237 3.532229 10 C s
392 -2.623453 17 H s 46 2.429429 2 C pz
355 -2.230597 14 N py 160 -2.151713 6 C px
238 2.117272 10 C px 354 1.875986 14 N px
Vector 92 Occ=0.000000D+00 E= 1.067919D-01
MO Center= 3.6D-01, -6.9D-01, -6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.591052 5 C px 73 5.178607 3 C px
188 -4.803013 8 H s 266 4.341864 11 N s
178 3.770442 7 H s 102 -3.313870 4 C px
101 -3.257082 4 C s 16 -3.186866 1 C py
161 -2.571038 6 C py 268 -2.487995 11 N py
Vector 93 Occ=0.000000D+00 E= 1.096775D-01
MO Center= -1.3D+00, -4.2D-01, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.223373 10 C s 16 7.365841 1 C py
178 5.923400 7 H s 74 5.365099 3 C py
73 4.889171 3 C px 295 4.715579 12 N s
101 4.681187 4 C s 266 -4.209569 11 N s
208 -4.166711 9 N s 211 3.821258 9 N pz
Vector 94 Occ=0.000000D+00 E= 1.152099D-01
MO Center= -2.6D-01, -6.2D-02, 7.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.729204 11 N s 101 -5.152270 4 C s
268 -4.556029 11 N py 208 -4.526502 9 N s
16 -4.424828 1 C py 131 -4.323206 5 C px
14 -4.221720 1 C s 160 4.187158 6 C px
499 4.007070 21 O s 188 3.514448 8 H s
Vector 95 Occ=0.000000D+00 E= 1.180731D-01
MO Center= -1.3D-01, 4.7D-01, -8.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.585323 10 C s 131 -4.595509 5 C px
295 -4.614128 12 N s 188 4.152733 8 H s
392 -2.891407 17 H s 210 -2.577448 9 N py
178 2.553216 7 H s 160 2.508055 6 C px
44 -2.484560 2 C px 211 2.372560 9 N pz
Vector 96 Occ=0.000000D+00 E= 1.252477D-01
MO Center= 4.7D-01, -1.1D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.538657 11 N py 470 4.871289 20 O s
353 4.283957 14 N s 499 -3.809671 21 O s
266 -3.248705 11 N s 15 2.818494 1 C px
208 2.472090 9 N s 211 2.370540 9 N pz
297 2.296599 12 N py 44 -2.230409 2 C px
Vector 97 Occ=0.000000D+00 E= 1.299033D-01
MO Center= -2.2D-01, 1.7D+00, -7.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.269435 11 N s 208 -10.350275 9 N s
237 8.550835 10 C s 382 6.727504 16 H s
16 -5.565091 1 C py 101 -5.397509 4 C s
211 -5.063375 9 N pz 269 -4.875440 11 N pz
372 -4.461396 15 H s 210 -4.237901 9 N py
Vector 98 Occ=0.000000D+00 E= 1.361960D-01
MO Center= -3.7D-01, -7.5D-03, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.037814 1 C py 101 6.927875 4 C s
160 -6.013871 6 C px 208 -5.402432 9 N s
162 4.319519 6 C pz 392 -4.196090 17 H s
178 -3.872931 7 H s 372 3.840261 15 H s
295 3.662450 12 N s 238 3.577436 10 C px
Vector 99 Occ=0.000000D+00 E= 1.369082D-01
MO Center= -2.9D-01, 6.6D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.721977 1 C py 101 15.686161 4 C s
266 -10.322363 11 N s 237 -9.474956 10 C s
160 -8.753049 6 C px 46 -5.800751 2 C pz
17 5.606758 1 C pz 74 5.446908 3 C py
72 5.345033 3 C s 43 -5.202402 2 C s
Vector 100 Occ=0.000000D+00 E= 1.393733D-01
MO Center= -8.8D-01, -8.8D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.973150 2 C px 16 9.050391 1 C py
101 7.477205 4 C s 15 -6.953107 1 C px
73 -6.765415 3 C px 132 6.400775 5 C py
567 -6.379611 24 O s 295 6.119290 12 N s
296 -4.521042 12 N px 159 -4.390683 6 C s
Vector 101 Occ=0.000000D+00 E= 1.443439D-01
MO Center= -4.2D-01, 4.7D-01, 6.6D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.112458 1 C py 208 -12.629867 9 N s
101 10.403842 4 C s 160 -10.149393 6 C px
237 -9.226659 10 C s 353 7.378103 14 N s
162 6.693045 6 C pz 15 6.063050 1 C px
74 5.779719 3 C py 17 -5.504774 1 C pz
Vector 102 Occ=0.000000D+00 E= 1.489858D-01
MO Center= -1.0D-01, 1.5D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.232416 1 C py 44 8.769512 2 C px
101 8.213764 4 C s 15 -6.965910 1 C px
132 6.723213 5 C py 237 -6.744867 10 C s
208 -5.288629 9 N s 295 5.305721 12 N s
73 -5.139183 3 C px 102 4.860745 4 C px
Vector 103 Occ=0.000000D+00 E= 1.528385D-01
MO Center= -3.5D-01, -3.9D-01, 8.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.895735 6 C px 131 -5.784588 5 C px
15 -5.633646 1 C px 353 -4.963976 14 N s
188 4.811389 8 H s 44 3.880273 2 C px
567 -3.773034 24 O s 296 -3.555958 12 N px
46 3.255397 2 C pz 73 -3.208326 3 C px
Vector 104 Occ=0.000000D+00 E= 1.560083D-01
MO Center= 5.7D-01, 1.3D-01, -2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.939088 11 N s 353 10.690564 14 N s
208 -6.744344 9 N s 499 -5.156291 21 O s
74 -5.067249 3 C py 103 5.077101 4 C py
237 -5.063887 10 C s 160 -4.757268 6 C px
101 -4.597089 4 C s 470 4.517329 20 O s
Vector 105 Occ=0.000000D+00 E= 1.617858D-01
MO Center= 4.5D-01, 6.9D-01, -8.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 8.324325 12 N s 353 -8.312322 14 N s
45 -6.253803 2 C py 44 6.148540 2 C px
392 5.472189 17 H s 441 5.457831 19 O s
16 4.318395 1 C py 266 -4.199379 11 N s
132 4.028784 5 C py 101 3.893947 4 C s
Vector 106 Occ=0.000000D+00 E= 1.672796D-01
MO Center= -8.5D-01, 1.7D-01, 1.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.956621 12 N s 266 7.577970 11 N s
16 -7.483887 1 C py 101 -6.861823 4 C s
74 -6.522048 3 C py 103 5.998982 4 C py
132 -5.319473 5 C py 567 -4.888099 24 O s
237 4.370516 10 C s 44 4.111829 2 C px
Vector 107 Occ=0.000000D+00 E= 1.707227D-01
MO Center= 3.2D-01, 2.5D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.131481 14 N s 266 -9.260901 11 N s
208 7.804854 9 N s 412 -6.088398 18 O s
237 5.576756 10 C s 103 5.508372 4 C py
160 -4.974872 6 C px 46 4.933729 2 C pz
470 -4.485904 20 O s 269 4.350387 11 N pz
Vector 108 Occ=0.000000D+00 E= 1.742996D-01
MO Center= -3.9D-01, 2.0D-02, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.108986 14 N s 160 -12.658368 6 C px
16 9.437994 1 C py 208 -9.004732 9 N s
101 6.456737 4 C s 17 5.612698 1 C pz
237 -5.623265 10 C s 46 -4.870589 2 C pz
441 -4.875756 19 O s 132 4.054556 5 C py
Vector 109 Occ=0.000000D+00 E= 1.784798D-01
MO Center= -1.4D-01, -1.3D+00, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.052672 12 N s 74 9.514227 3 C py
45 -8.607422 2 C py 208 -8.527313 9 N s
103 -8.430969 4 C py 44 8.312252 2 C px
16 7.529989 1 C py 17 6.853999 1 C pz
46 -6.014594 2 C pz 162 -5.772159 6 C pz
Vector 110 Occ=0.000000D+00 E= 1.830607D-01
MO Center= 7.0D-02, -3.1D-01, -7.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.943010 1 C py 101 11.758786 4 C s
46 -8.685102 2 C pz 266 -8.440270 11 N s
17 8.379381 1 C pz 72 6.366371 3 C s
208 -6.099121 9 N s 15 5.867743 1 C px
538 -5.527955 23 O s 237 -5.437062 10 C s
Vector 111 Occ=0.000000D+00 E= 1.860982D-01
MO Center= -5.3D-01, -3.8D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 22.202747 12 N s 44 16.826814 2 C px
160 12.130443 6 C px 15 -10.582627 1 C px
208 9.182043 9 N s 45 -6.868178 2 C py
355 6.029428 14 N py 412 5.846176 18 O s
353 -5.388666 14 N s 538 -5.292666 23 O s
Vector 112 Occ=0.000000D+00 E= 1.874725D-01
MO Center= 2.3D-01, -8.5D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.306171 14 N s 162 9.882244 6 C pz
160 -8.484621 6 C px 441 -7.916578 19 O s
132 7.312305 5 C py 17 -7.204001 1 C pz
161 -6.647014 6 C py 208 6.416330 9 N s
74 6.358717 3 C py 103 -6.117170 4 C py
Vector 113 Occ=0.000000D+00 E= 1.961265D-01
MO Center= -2.2D-01, 5.1D-01, -9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.108381 11 N s 237 15.806921 10 C s
16 -15.478074 1 C py 101 -12.975886 4 C s
208 -11.395057 9 N s 268 -5.514168 11 N py
132 -5.162876 5 C py 14 -4.733082 1 C s
239 -4.478396 10 C py 44 -4.323157 2 C px
Vector 114 Occ=0.000000D+00 E= 2.095266D-01
MO Center= -2.9D-01, 9.5D-02, 8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.825186 9 N s 266 -4.159022 11 N s
16 -3.548262 1 C py 392 -3.273112 17 H s
382 3.056948 16 H s 160 -2.866079 6 C px
567 2.770589 24 O s 355 2.637317 14 N py
538 -2.599609 23 O s 17 2.536733 1 C pz
Vector 115 Occ=0.000000D+00 E= 2.099708D-01
MO Center= -5.4D-01, -6.7D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.921294 1 C py 160 -12.100552 6 C px
353 10.032672 14 N s 101 9.850628 4 C s
237 -7.118310 10 C s 15 5.942196 1 C px
74 5.864865 3 C py 295 -5.370342 12 N s
266 -5.203142 11 N s 208 -5.079367 9 N s
Vector 116 Occ=0.000000D+00 E= 2.135960D-01
MO Center= 7.6D-01, -5.2D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.709944 1 C py 353 -17.480869 14 N s
101 13.779142 4 C s 266 -9.840458 11 N s
295 -9.495112 12 N s 160 8.713063 6 C px
237 -8.596012 10 C s 268 7.223503 11 N py
72 7.122490 3 C s 132 6.915466 5 C py
Vector 117 Occ=0.000000D+00 E= 2.209266D-01
MO Center= 6.1D-01, -4.0D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.461544 1 C pz 46 -6.101425 2 C pz
188 -5.965215 8 H s 131 5.838690 5 C px
161 -3.847551 6 C py 16 3.692521 1 C py
208 -3.268428 9 N s 44 3.200800 2 C px
162 -2.817288 6 C pz 187 -2.767154 8 H s
Vector 118 Occ=0.000000D+00 E= 2.234550D-01
MO Center= 4.2D-01, 1.3D-02, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.509021 12 N s 44 7.641930 2 C px
45 -7.062799 2 C py 538 -5.915325 23 O s
73 -4.913556 3 C px 441 -4.740712 19 O s
16 4.637775 1 C py 297 4.556516 12 N py
266 -4.430107 11 N s 355 4.242771 14 N py
Vector 119 Occ=0.000000D+00 E= 2.299144D-01
MO Center= -5.5D-01, -3.6D-01, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.233976 6 C px 353 -11.026356 14 N s
237 -8.464987 10 C s 15 -8.254000 1 C px
44 7.850666 2 C px 16 7.068352 1 C py
161 6.260638 6 C py 412 5.459251 18 O s
178 4.815005 7 H s 101 4.786760 4 C s
Vector 120 Occ=0.000000D+00 E= 2.309389D-01
MO Center= 4.3D-02, -3.3D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.165326 1 C py 266 -12.555542 11 N s
17 -11.574661 1 C pz 101 10.896094 4 C s
44 9.127207 2 C px 162 7.977514 6 C pz
159 -7.569312 6 C s 15 -7.280209 1 C px
46 7.111863 2 C pz 353 7.000357 14 N s
Vector 121 Occ=0.000000D+00 E= 2.372317D-01
MO Center= -3.8D-01, 2.8D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.373820 1 C py 160 -9.476162 6 C px
101 9.412485 4 C s 353 7.643623 14 N s
266 -5.810490 11 N s 43 -5.643525 2 C s
295 5.162438 12 N s 131 4.798262 5 C px
132 4.744067 5 C py 237 -4.647916 10 C s
Vector 122 Occ=0.000000D+00 E= 2.446508D-01
MO Center= -3.4D-01, -1.6D+00, -3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.385054 1 C py 132 6.437825 5 C py
103 6.387734 4 C py 45 6.276922 2 C py
74 -5.406742 3 C py 101 5.041973 4 C s
297 -5.048381 12 N py 237 -4.458951 10 C s
266 -4.273039 11 N s 188 4.068624 8 H s
Vector 123 Occ=0.000000D+00 E= 2.475036D-01
MO Center= -8.2D-01, 3.4D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.806779 2 C px 15 -11.742678 1 C px
237 7.606280 10 C s 160 7.271485 6 C px
45 -7.055717 2 C py 295 6.993901 12 N s
161 -6.403165 6 C py 73 -6.011087 3 C px
103 -4.784701 4 C py 159 -4.683380 6 C s
Vector 124 Occ=0.000000D+00 E= 2.544618D-01
MO Center= -3.4D-01, -4.1D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.432224 12 N s 45 -8.498974 2 C py
162 7.640807 6 C pz 17 -7.573898 1 C pz
297 7.120784 12 N py 160 -7.071757 6 C px
538 -6.860494 23 O s 131 6.613848 5 C px
74 6.139020 3 C py 103 -6.068550 4 C py
Vector 125 Occ=0.000000D+00 E= 2.578831D-01
MO Center= -1.2D-01, -1.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.931179 1 C py 237 -15.211048 10 C s
101 12.866490 4 C s 208 -9.025952 9 N s
74 8.161969 3 C py 131 8.069598 5 C px
44 6.602750 2 C px 103 -6.205211 4 C py
72 5.975608 3 C s 132 5.613952 5 C py
Vector 126 Occ=0.000000D+00 E= 2.614071D-01
MO Center= 9.4D-03, -1.5D+00, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.931227 1 C py 101 20.339924 4 C s
266 -18.095347 11 N s 17 14.191384 1 C pz
132 13.401466 5 C py 74 10.916804 3 C py
160 -8.493073 6 C px 208 -8.422684 9 N s
46 -8.096877 2 C pz 43 -7.044790 2 C s
Vector 127 Occ=0.000000D+00 E= 2.646328D-01
MO Center= -4.5D-01, 7.4D-01, -8.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 18.551806 10 C s 16 -10.821350 1 C py
101 -8.733063 4 C s 210 -6.974256 9 N py
295 6.536791 12 N s 15 6.501261 1 C px
73 6.388255 3 C px 17 5.128833 1 C pz
72 -5.048806 3 C s 14 -4.839492 1 C s
Vector 128 Occ=0.000000D+00 E= 2.718308D-01
MO Center= -3.4D-01, 5.3D-02, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 19.023256 1 C pz 46 -14.555648 2 C pz
208 -12.668187 9 N s 16 11.650356 1 C py
162 -11.100351 6 C pz 211 -8.134351 9 N pz
101 7.469784 4 C s 295 7.303181 12 N s
75 6.292923 3 C pz 237 -5.833610 10 C s
Vector 129 Occ=0.000000D+00 E= 2.740256D-01
MO Center= 2.2D-01, -9.3D-03, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.793786 10 C s 208 -11.193201 9 N s
15 -9.296625 1 C px 17 -8.166381 1 C pz
266 7.003649 11 N s 161 -6.883347 6 C py
233 6.785138 10 C s 132 6.630498 5 C py
353 5.213308 14 N s 103 -4.547942 4 C py
Vector 130 Occ=0.000000D+00 E= 2.785235D-01
MO Center= -3.6D-03, -1.1D+00, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.789409 9 N s 266 -6.318124 11 N s
297 6.159634 12 N py 15 6.000492 1 C px
353 -5.367030 14 N s 45 -5.168542 2 C py
74 4.925274 3 C py 499 4.837466 21 O s
268 -4.591357 11 N py 538 -4.337672 23 O s
Vector 131 Occ=0.000000D+00 E= 2.829619D-01
MO Center= -5.8D-01, 1.6D-01, 2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.245589 9 N s 16 -19.768709 1 C py
101 -13.217835 4 C s 160 5.910188 6 C px
15 -5.337777 1 C px 233 -5.312660 10 C s
162 -5.018981 6 C pz 74 -4.830074 3 C py
131 -4.848902 5 C px 43 4.482165 2 C s
Vector 132 Occ=0.000000D+00 E= 2.872191D-01
MO Center= 7.1D-01, 5.6D-02, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 19.931199 14 N s 208 16.936005 9 N s
161 -14.899658 6 C py 15 -13.216652 1 C px
16 -11.072300 1 C py 101 -9.939983 4 C s
355 9.446521 14 N py 441 -9.054371 19 O s
295 -8.294025 12 N s 354 -7.102559 14 N px
Vector 133 Occ=0.000000D+00 E= 2.930733D-01
MO Center= -6.3D-01, -8.1D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.904351 1 C px 160 -11.851834 6 C px
16 10.873206 1 C py 131 10.307803 5 C px
73 9.291283 3 C px 295 7.948474 12 N s
43 -7.486970 2 C s 237 -6.991258 10 C s
101 6.216568 4 C s 74 5.704991 3 C py
Vector 134 Occ=0.000000D+00 E= 2.956206D-01
MO Center= -6.6D-01, -5.2D-01, -8.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.322844 1 C py 208 -11.899316 9 N s
73 -8.720697 3 C px 101 6.988608 4 C s
160 -5.144095 6 C px 178 -4.924058 7 H s
132 4.598262 5 C py 162 3.980043 6 C pz
102 3.629706 4 C px 266 3.240335 11 N s
Vector 135 Occ=0.000000D+00 E= 2.974489D-01
MO Center= 5.2D-01, -1.2D+00, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.577230 9 N s 266 -16.913356 11 N s
131 -11.022115 5 C px 188 9.464174 8 H s
132 8.984253 5 C py 102 7.252696 4 C px
73 -7.024004 3 C px 295 6.866356 12 N s
43 -5.980640 2 C s 103 -5.620723 4 C py
Vector 136 Occ=0.000000D+00 E= 3.039322D-01
MO Center= 4.0D-01, -1.4D+00, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 8.137404 13 O s 237 -5.155856 10 C s
297 -4.381334 12 N py 15 -4.218738 1 C px
412 -3.902911 18 O s 355 -3.850693 14 N py
44 3.784498 2 C px 45 3.779906 2 C py
155 -3.539202 6 C s 517 -3.467880 22 H s
Vector 137 Occ=0.000000D+00 E= 3.099821D-01
MO Center= -8.6D-02, 4.6D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.704151 9 N s 266 -14.291873 11 N s
16 -13.813700 1 C py 44 -8.113691 2 C px
268 6.220827 11 N py 353 -5.889138 14 N s
101 -5.839324 4 C s 295 -5.721963 12 N s
132 -5.595576 5 C py 269 5.031369 11 N pz
Vector 138 Occ=0.000000D+00 E= 3.175026D-01
MO Center= 5.3D-01, -3.7D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 8.894670 14 N py 297 -8.445102 12 N py
208 7.855195 9 N s 353 -7.639979 14 N s
74 -7.244322 3 C py 15 -6.852022 1 C px
132 6.253001 5 C py 266 -6.249674 11 N s
161 -5.956196 6 C py 567 -5.670526 24 O s
Vector 139 Occ=0.000000D+00 E= 3.182383D-01
MO Center= -4.6D-01, 3.1D-01, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.494288 12 N s 16 9.340997 1 C py
45 -7.976683 2 C py 43 -7.438276 2 C s
74 6.953624 3 C py 266 6.944524 11 N s
15 5.718004 1 C px 296 5.702692 12 N px
17 -5.318070 1 C pz 353 5.196408 14 N s
Vector 140 Occ=0.000000D+00 E= 3.205649D-01
MO Center= 9.3D-01, 9.0D-01, 9.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.816434 11 N s 101 -13.837657 4 C s
16 -13.240322 1 C py 211 -11.081504 9 N pz
269 -6.854275 11 N pz 160 6.059831 6 C px
267 -5.928612 11 N px 353 -5.912587 14 N s
132 -5.866925 5 C py 162 -5.764435 6 C pz
Vector 141 Occ=0.000000D+00 E= 3.236971D-01
MO Center= -6.7D-01, -4.3D-03, -5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.574594 6 C px 16 -15.440637 1 C py
15 -14.753327 1 C px 101 -11.860045 4 C s
208 10.946046 9 N s 237 9.382526 10 C s
44 8.573476 2 C px 354 -8.139124 14 N px
45 -7.434569 2 C py 266 7.129947 11 N s
Vector 142 Occ=0.000000D+00 E= 3.284145D-01
MO Center= -2.3D-01, 3.6D-02, 2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.684502 1 C py 208 -15.204054 9 N s
101 13.685780 4 C s 132 8.654281 5 C py
160 -7.970375 6 C px 297 -7.997340 12 N py
295 -6.946561 12 N s 538 6.642696 23 O s
73 -6.041400 3 C px 353 5.457215 14 N s
Vector 143 Occ=0.000000D+00 E= 3.335456D-01
MO Center= 4.5D-01, 1.3D+00, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.560380 11 N s 208 -11.741621 9 N s
211 -7.324060 9 N pz 237 -7.058731 10 C s
101 -5.952621 4 C s 269 -5.646266 11 N pz
16 -4.870914 1 C py 17 4.182076 1 C pz
209 -3.652696 9 N px 160 -3.491547 6 C px
Vector 144 Occ=0.000000D+00 E= 3.341059D-01
MO Center= -1.2D-01, 4.8D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.101982 11 N s 16 -26.732524 1 C py
101 -24.823497 4 C s 210 -18.450673 9 N py
237 14.559170 10 C s 44 -12.989444 2 C px
14 -9.469619 1 C s 211 -9.007817 9 N pz
72 -8.098847 3 C s 161 -7.780778 6 C py
Vector 145 Occ=0.000000D+00 E= 3.458381D-01
MO Center= -3.6D-01, -2.2D-02, -6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.725499 9 N s 160 7.624098 6 C px
210 -7.304652 9 N py 131 -7.027950 5 C px
237 6.768329 10 C s 101 -6.221504 4 C s
16 -5.872857 1 C py 268 4.923699 11 N py
297 -4.506811 12 N py 324 -4.258052 13 O s
Vector 146 Occ=0.000000D+00 E= 3.469189D-01
MO Center= -1.6D-01, -3.9D-01, -5.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 37.812163 1 C py 101 26.487746 4 C s
266 -24.589672 11 N s 160 -10.132280 6 C px
159 -9.063723 6 C s 43 -8.208451 2 C s
211 8.226833 9 N pz 72 8.159283 3 C s
103 7.621304 4 C py 237 -7.582890 10 C s
Vector 147 Occ=0.000000D+00 E= 3.511141D-01
MO Center= 6.0D-02, 1.7D-01, 6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.980538 6 C px 266 -9.876438 11 N s
237 -9.407884 10 C s 16 9.343975 1 C py
15 -8.359899 1 C px 101 8.346605 4 C s
354 -7.464898 14 N px 355 6.911038 14 N py
441 -6.171039 19 O s 103 6.121346 4 C py
Vector 148 Occ=0.000000D+00 E= 3.527831D-01
MO Center= -1.7D-01, -4.0D-02, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.823127 11 N s 353 14.000504 14 N s
101 -13.866017 4 C s 16 -10.392498 1 C py
14 -9.015141 1 C s 45 -8.339777 2 C py
324 7.934945 13 O s 161 -7.458486 6 C py
211 -6.772547 9 N pz 72 -5.377889 3 C s
Vector 149 Occ=0.000000D+00 E= 3.585590D-01
MO Center= -9.1D-01, -3.3D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.963346 1 C py 237 -14.600529 10 C s
101 12.041914 4 C s 208 -10.913501 9 N s
45 10.788078 2 C py 103 8.954624 4 C py
160 -7.867626 6 C px 74 -6.565563 3 C py
268 6.557373 11 N py 44 -6.230827 2 C px
Vector 150 Occ=0.000000D+00 E= 3.652152D-01
MO Center= -4.3D-01, 5.0D-01, -4.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.339201 11 N s 208 -23.008970 9 N s
353 14.039116 14 N s 237 -11.086127 10 C s
210 -9.234473 9 N py 211 -8.001957 9 N pz
269 -6.783985 11 N pz 161 -5.594009 6 C py
412 -4.964469 18 O s 160 -4.787079 6 C px
Vector 151 Occ=0.000000D+00 E= 3.726709D-01
MO Center= 2.5D-01, 3.9D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.562312 11 N s 17 8.928361 1 C pz
211 -7.294176 9 N pz 46 -7.026677 2 C pz
161 -6.425840 6 C py 162 -6.269785 6 C pz
208 -5.981265 9 N s 237 5.295400 10 C s
298 5.250292 12 N pz 101 -4.947639 4 C s
Vector 152 Occ=0.000000D+00 E= 3.769166D-01
MO Center= 5.6D-01, 3.3D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.562282 11 N s 208 -18.978749 9 N s
295 13.144211 12 N s 103 -11.592069 4 C py
45 -9.902861 2 C py 211 -9.105892 9 N pz
161 -8.748193 6 C py 268 -8.650113 11 N py
74 8.194371 3 C py 355 7.783745 14 N py
Vector 153 Occ=0.000000D+00 E= 3.814213D-01
MO Center= -2.6D-02, -8.8D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.455026 1 C py 266 -24.118254 11 N s
101 20.026496 4 C s 103 10.367630 4 C py
237 -9.691528 10 C s 14 8.493268 1 C s
211 7.817017 9 N pz 296 -7.670227 12 N px
72 7.425357 3 C s 268 7.256307 11 N py
Vector 154 Occ=0.000000D+00 E= 3.842512D-01
MO Center= -1.1D-01, 9.1D-01, 8.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.382704 9 N s 103 -15.328266 4 C py
269 9.976833 11 N pz 16 -9.724608 1 C py
74 9.681752 3 C py 297 9.302192 12 N py
499 -8.964745 21 O s 45 -7.905677 2 C py
161 -7.842626 6 C py 567 7.409418 24 O s
Vector 155 Occ=0.000000D+00 E= 3.907007D-01
MO Center= 3.7D-01, 7.7D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 49.705819 11 N s 16 -29.435885 1 C py
101 -28.728726 4 C s 237 14.702990 10 C s
211 -14.378989 9 N pz 470 -13.920614 20 O s
268 -12.434430 11 N py 44 -11.533749 2 C px
72 -11.484252 3 C s 14 -10.555895 1 C s
Vector 156 Occ=0.000000D+00 E= 3.969619D-01
MO Center= 2.8D-02, 6.9D-01, 6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.632874 9 N s 16 -23.578978 1 C py
17 -16.355462 1 C pz 266 -12.476859 11 N s
211 12.282147 9 N pz 101 -11.078639 4 C s
46 11.009476 2 C pz 295 9.750167 12 N s
44 -8.485813 2 C px 470 8.319095 20 O s
Vector 157 Occ=0.000000D+00 E= 4.004307D-01
MO Center= -3.1D-01, 3.1D-01, -7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 22.292421 14 N s 44 19.270655 2 C px
295 17.347444 12 N s 15 -13.641229 1 C px
266 -12.641929 11 N s 567 -11.493488 24 O s
296 -10.670751 12 N px 159 -10.081175 6 C s
101 8.773464 4 C s 441 -8.294326 19 O s
Vector 158 Occ=0.000000D+00 E= 4.110134D-01
MO Center= -4.8D-01, 4.3D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 32.171853 12 N s 16 24.555755 1 C py
101 16.672712 4 C s 567 -13.741541 24 O s
44 13.362287 2 C px 353 -11.493900 14 N s
538 -10.091011 23 O s 45 -9.534551 2 C py
208 -9.244353 9 N s 74 9.003704 3 C py
Vector 159 Occ=0.000000D+00 E= 4.156632D-01
MO Center= 6.2D-01, 2.4D-01, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 20.502719 14 N s 160 -18.825839 6 C px
266 -14.284754 11 N s 412 -14.159819 18 O s
15 13.151032 1 C px 354 10.545044 14 N px
210 10.379685 9 N py 295 9.792654 12 N s
43 -7.867767 2 C s 162 7.425176 6 C pz
Vector 160 Occ=0.000000D+00 E= 4.198660D-01
MO Center= 1.6D-01, -2.1D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 47.022511 1 C py 101 36.863350 4 C s
208 -30.688091 9 N s 266 -19.402681 11 N s
160 -18.533178 6 C px 132 16.079046 5 C py
237 -13.272120 10 C s 74 13.101000 3 C py
14 11.818884 1 C s 72 11.707969 3 C s
Vector 161 Occ=0.000000D+00 E= 4.275158D-01
MO Center= 5.2D-01, 2.2D-01, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 22.359581 14 N s 266 -13.319955 11 N s
16 12.030880 1 C py 160 -10.455013 6 C px
161 -10.387936 6 C py 441 -10.411744 19 O s
208 9.017009 9 N s 237 8.933816 10 C s
211 8.722047 9 N pz 17 -8.086013 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.455180D-01
MO Center= -8.6D-01, -1.7D-01, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.439338 11 N s 470 -11.565535 20 O s
15 11.322394 1 C px 160 -10.883189 6 C px
44 -9.527258 2 C px 297 -9.266227 12 N py
567 -8.930275 24 O s 268 -7.550090 11 N py
97 -6.548376 4 C s 155 -6.506614 6 C s
Vector 163 Occ=0.000000D+00 E= 4.474410D-01
MO Center= 5.5D-02, 4.3D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.631986 10 C s 470 -11.137691 20 O s
295 10.260414 12 N s 208 9.766463 9 N s
45 -7.728115 2 C py 499 7.050968 21 O s
266 -6.372408 11 N s 268 -5.979490 11 N py
10 5.681466 1 C s 44 5.216447 2 C px
Vector 164 Occ=0.000000D+00 E= 4.565121D-01
MO Center= -6.1D-01, 3.2D-02, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 9.334506 23 O s 441 -6.620304 19 O s
16 -6.389985 1 C py 268 -6.394004 11 N py
470 -6.029820 20 O s 295 -5.378669 12 N s
101 -5.161001 4 C s 297 -4.955300 12 N py
211 -4.806968 9 N pz 499 4.738490 21 O s
Vector 165 Occ=0.000000D+00 E= 4.592487D-01
MO Center= 3.7D-02, -4.0D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.388734 12 N s 16 13.776797 1 C py
44 12.058316 2 C px 266 -11.665567 11 N s
101 11.262721 4 C s 74 10.232314 3 C py
45 -9.904767 2 C py 355 -8.137017 14 N py
441 7.864411 19 O s 159 -6.897603 6 C s
Vector 166 Occ=0.000000D+00 E= 4.622816D-01
MO Center= -1.7D-01, -8.0D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.760972 12 N s 266 13.324120 11 N s
353 12.358307 14 N s 441 -11.834865 19 O s
10 -8.811928 1 C s 355 8.277017 14 N py
16 -7.362915 1 C py 210 -6.951746 9 N py
538 -6.927530 23 O s 499 -6.330801 21 O s
Vector 167 Occ=0.000000D+00 E= 4.676251D-01
MO Center= -7.6D-01, -3.0D-01, -5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 14.941778 23 O s 295 -13.204218 12 N s
16 12.648431 1 C py 160 -10.810262 6 C px
297 -10.132018 12 N py 210 9.428782 9 N py
101 8.439676 4 C s 45 7.527443 2 C py
567 -6.408775 24 O s 15 6.281406 1 C px
Vector 168 Occ=0.000000D+00 E= 4.763853D-01
MO Center= 4.2D-01, -4.9D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.302993 14 N s 160 -15.559757 6 C px
16 11.797440 1 C py 441 -10.277405 19 O s
101 9.424084 4 C s 266 -8.885862 11 N s
15 6.632271 1 C px 162 6.121841 6 C pz
39 6.049498 2 C s 73 -5.485360 3 C px
Vector 169 Occ=0.000000D+00 E= 4.803883D-01
MO Center= 2.2D-01, -8.3D-02, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.049946 11 N s 470 -12.894854 20 O s
412 -12.354906 18 O s 441 10.503948 19 O s
208 -9.613915 9 N s 160 -9.275392 6 C px
268 -8.905855 11 N py 355 -8.765545 14 N py
295 8.470670 12 N s 68 -8.209465 3 C s
Vector 170 Occ=0.000000D+00 E= 4.959495D-01
MO Center= -4.0D-01, 6.9D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.326885 1 C py 266 -22.539372 11 N s
101 20.712266 4 C s 499 17.618998 21 O s
268 -14.195687 11 N py 538 -12.690798 23 O s
295 12.246292 12 N s 470 -12.143991 20 O s
210 10.889250 9 N py 44 10.026115 2 C px
Vector 171 Occ=0.000000D+00 E= 4.969703D-01
MO Center= -2.0D-01, -5.7D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 10.859639 12 N py 567 9.456474 24 O s
538 -9.096305 23 O s 97 -8.335373 4 C s
210 -6.165070 9 N py 441 -6.192490 19 O s
324 5.920709 13 O s 16 -5.066308 1 C py
296 5.070223 12 N px 68 4.489237 3 C s
Vector 172 Occ=0.000000D+00 E= 5.023161D-01
MO Center= -9.3D-01, -5.1D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 22.367763 24 O s 538 -15.371189 23 O s
297 15.109610 12 N py 412 -14.847602 18 O s
44 -13.877709 2 C px 160 -13.518203 6 C px
353 13.135310 14 N s 296 12.971304 12 N px
15 11.861364 1 C px 295 -11.358939 12 N s
center of mass
--------------
x = -0.10526547 y = -0.04119870 z = 0.04527533
moments of inertia (a.u.)
------------------
4064.565731604082 -214.466259260848 610.195281457148
-214.466259260848 3682.222050131979 -502.470526001801
610.195281457148 -502.470526001801 6227.914124650201
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.150269 7.383760 7.383760 -14.917788
1 0 1 0 -2.162417 2.403284 2.403284 -6.968984
1 0 0 1 -1.658436 -1.232201 -1.232201 0.805967
2 2 0 0 -89.333241 -785.835420 -785.835420 1482.337599
2 1 1 0 -5.591413 -53.576030 -53.576030 101.560646
2 1 0 1 1.559325 154.475519 154.475519 -307.391712
2 0 2 0 -68.931963 -910.229392 -910.229392 1751.526820
2 0 1 1 -3.747450 -121.687331 -121.687331 239.627212
2 0 0 2 -78.517120 -236.214358 -236.214358 393.911595
Line search:
step= 1.00 grad=-2.4D-04 hess= 4.2D-05 energy= -1015.930497 mode=downhill
new step= 2.90 predicted energy= -1015.930647
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.13097944 0.07063106 -0.18256055
2 C 6.0000 -1.31376694 -0.62159806 0.14355159
3 C 6.0000 -1.41992121 -1.99777719 0.07180684
4 C 6.0000 -0.31401632 -2.75020996 -0.29448962
5 C 6.0000 0.87825533 -2.11738433 -0.61554438
6 C 6.0000 0.94528016 -0.73531176 -0.57711752
7 H 1.0000 -2.35944228 -2.47500068 0.30454189
8 H 1.0000 1.76712967 -2.67007402 -0.88739111
9 N 7.0000 -0.02362737 1.47118921 -0.08094304
10 C 6.0000 -0.30406302 2.41517815 -1.15906868
11 N 7.0000 0.44423522 1.98098336 1.11543030
12 N 7.0000 -2.55030706 0.09412204 0.57141987
13 O 8.0000 -0.46594658 -4.09359498 -0.32281523
14 N 7.0000 2.25549576 -0.14985522 -0.93921252
15 H 1.0000 -1.06869531 3.12072968 -0.83723618
16 H 1.0000 -0.66079943 1.83833231 -2.00836735
17 H 1.0000 0.60185451 2.94785996 -1.43999414
18 O 8.0000 3.24471454 -0.81572309 -0.67310327
19 O 8.0000 2.26165691 0.93309103 -1.50231142
20 O 8.0000 0.74766845 1.16510952 1.98102778
21 O 8.0000 0.51537657 3.19779869 1.19639426
22 H 1.0000 0.36357499 -4.52204045 -0.55442336
23 O 8.0000 -2.45113418 1.23270680 0.99162521
24 O 8.0000 -3.60064298 -0.52436570 0.47871699
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1423.8540422623
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.9068227765 -6.8857305714 1.4356865117
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.31846E-07
Largest S eigenvalue : 5.63787E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.32D-07 4.77D-07 5.58D-07 1.97D-06 3.73D-06 5.64D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 4479.5
Time prior to 1st pass: 4479.5
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9190047089 -2.44D+03 1.11D-03 8.20D-02 4504.6
d= 0,ls=0.0,diis 2 -1015.9304196215 -1.14D-02 1.20D-04 1.30D-03 4526.2
d= 0,ls=0.0,diis 3 -1015.9304823387 -6.27D-05 7.61D-05 1.36D-03 4547.7
d= 0,ls=0.0,diis 4 -1015.9305592146 -7.69D-05 3.80D-05 6.41D-04 4569.4
d= 0,ls=0.0,diis 5 -1015.9306131045 -5.39D-05 1.36D-05 1.01D-04 4590.9
d= 0,ls=0.0,diis 6 -1015.9306227994 -9.69D-06 5.19D-06 6.04D-06 4612.5
d= 0,ls=0.0,diis 7 -1015.9306232467 -4.47D-07 2.20D-06 2.56D-06 4634.1
Total DFT energy = -1015.930623246705
One electron energy = -4215.935288834079
Coulomb energy = 1904.019693644135
Exchange-Corr. energy = -127.869070319024
Nuclear repulsion energy = 1423.854042262263
Numeric. integr. density = 132.000011530575
Total iterative time = 154.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023506D+01
MO Center= -3.0D-01, 2.4D+00, -1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565251 10 C s 225 0.452896 10 C s
Vector 19 Occ=2.000000D+00 E=-1.275639D+00
MO Center= 2.5D+00, -3.7D-02, -1.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.387736 14 N s 433 0.265473 19 O s
404 0.263907 18 O s 349 0.173299 14 N s
437 0.156718 19 O s 408 0.153044 18 O s
Vector 20 Occ=2.000000D+00 E=-1.272155D+00
MO Center= -2.7D+00, 2.4D-01, 6.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.388297 12 N s 530 0.267390 23 O s
559 0.261306 24 O s 291 0.162008 12 N s
534 0.158507 23 O s 563 0.150215 24 O s
Vector 21 Occ=2.000000D+00 E=-1.260184D+00
MO Center= 4.7D-01, 2.0D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.402402 11 N s 491 0.249832 21 O s
462 0.240591 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130742D+00
MO Center= -3.2D-01, -3.9D+00, -3.5D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504253 13 O s 320 0.349355 13 O s
312 -0.171250 13 O s
Vector 23 Occ=2.000000D+00 E=-1.102912D+00
MO Center= 2.5D+00, -2.4D-02, -1.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.355571 18 O s 433 -0.354780 19 O s
437 -0.249535 19 O s 408 0.248204 18 O s
347 -0.172043 14 N py
Vector 24 Occ=2.000000D+00 E=-1.098049D+00
MO Center= -2.8D+00, 2.4D-01, 6.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.356010 24 O s 530 -0.351409 23 O s
534 -0.257228 23 O s 563 0.254393 24 O s
289 -0.173943 12 N py
Vector 25 Occ=2.000000D+00 E=-1.078619D+00
MO Center= 5.5D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.351647 21 O s 462 -0.346610 20 O s
466 -0.257184 20 O s 495 0.254604 21 O s
260 0.203547 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015108D+00
MO Center= 5.1D-02, 1.2D+00, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400560 9 N s 204 0.248282 9 N s
6 0.178872 1 C s 208 -0.151629 9 N s
Vector 27 Occ=2.000000D+00 E=-9.411528D-01
MO Center= -1.1D-01, -8.4D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220994 6 C s 35 0.209547 2 C s
122 0.187224 5 C s 64 0.179843 3 C s
200 -0.154384 9 N s
Vector 28 Occ=2.000000D+00 E=-8.762240D-01
MO Center= -1.7D-01, -7.6D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.261850 2 C s 151 -0.256929 6 C s
64 0.171108 3 C s 353 0.162424 14 N s
295 -0.157082 12 N s 122 -0.153077 5 C s
Vector 29 Occ=2.000000D+00 E=-8.346512D-01
MO Center= -2.3D-01, -1.3D+00, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.277955 4 C s 6 -0.180233 1 C s
122 0.174578 5 C s 64 0.163654 3 C s
Vector 30 Occ=2.000000D+00 E=-7.732316D-01
MO Center= -1.5D-02, 6.0D-01, -1.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.211453 1 C s 258 -0.176873 11 N s
Vector 31 Occ=2.000000D+00 E=-7.692107D-01
MO Center= -1.9D-01, 1.5D+00, -5.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.348343 10 C s
Vector 32 Occ=2.000000D+00 E=-7.563272D-01
MO Center= -6.4D-02, -1.5D+00, -3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.284044 5 C s 64 -0.256117 3 C s
345 -0.153177 14 N s
Vector 33 Occ=2.000000D+00 E=-6.985875D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.216408 4 C s 318 0.153712 13 O py
Vector 34 Occ=2.000000D+00 E=-6.501096D-01
MO Center= -2.1D-01, -6.4D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.162279 12 N s 151 0.150226 6 C s
Vector 35 Occ=2.000000D+00 E=-6.374527D-01
MO Center= 3.8D-01, -3.2D-01, -3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219976 14 N s 437 -0.176893 19 O s
408 -0.173191 18 O s 433 -0.169540 19 O s
404 -0.166006 18 O s
Vector 36 Occ=2.000000D+00 E=-6.181995D-01
MO Center= -2.1D-01, -9.7D-01, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.176813 1 C py 563 0.161632 24 O s
287 -0.152907 12 N s
Vector 37 Occ=2.000000D+00 E=-5.957146D-01
MO Center= 2.6D-03, -4.2D-01, -1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.223381 9 N s 266 -0.173455 11 N s
534 -0.168264 23 O s 348 -0.157033 14 N pz
Vector 38 Occ=2.000000D+00 E=-5.864183D-01
MO Center= 4.8D-01, 1.4D+00, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.318966 9 N s 466 -0.259831 20 O s
266 -0.235085 11 N s 462 -0.235219 20 O s
258 0.232669 11 N s 495 -0.225152 21 O s
491 -0.202539 21 O s 262 0.156189 11 N s
Vector 39 Occ=2.000000D+00 E=-5.790006D-01
MO Center= 1.8D-01, -1.9D-03, -3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.158723 14 N s 346 0.153397 14 N px
Vector 40 Occ=2.000000D+00 E=-5.738886D-01
MO Center= -1.7D+00, -6.5D-02, 2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.279664 12 N pz 286 0.184071 12 N pz
294 0.169308 12 N pz 562 0.151437 24 O pz
Vector 41 Occ=2.000000D+00 E=-5.672519D-01
MO Center= 1.7D+00, -1.2D-01, -6.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.245115 14 N pz 344 0.161120 14 N pz
435 0.154429 19 O py 408 -0.152076 18 O s
Vector 42 Occ=2.000000D+00 E=-5.661741D-01
MO Center= 4.4D-01, 1.0D+00, 6.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.259164 11 N px 255 0.170872 11 N px
263 0.162200 11 N px
Vector 43 Occ=2.000000D+00 E=-5.574660D-01
MO Center= -1.7D+00, -7.8D-01, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.236138 24 O s 559 0.199274 24 O s
288 0.185355 12 N px 560 -0.155191 24 O px
Vector 44 Occ=2.000000D+00 E=-5.529685D-01
MO Center= -3.1D-02, 1.7D+00, 2.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.182939 21 O s 260 -0.154855 11 N py
491 0.153381 21 O s
Vector 45 Occ=2.000000D+00 E=-5.500276D-01
MO Center= 7.8D-01, -2.2D-04, -4.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.198027 14 N py 437 -0.189147 19 O s
408 0.164274 18 O s 534 -0.153280 23 O s
Vector 46 Occ=2.000000D+00 E=-5.325329D-01
MO Center= -1.6D-01, -3.2D-01, 1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.161838 11 N s
Vector 47 Occ=2.000000D+00 E=-5.149355D-01
MO Center= -2.0D-01, 6.2D-01, 6.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.175751 20 O s 495 -0.173567 21 O s
260 0.157831 11 N py 493 -0.150506 21 O py
Vector 48 Occ=2.000000D+00 E=-4.856451D-01
MO Center= -5.3D-01, -4.4D-01, -3.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153709 3 C py
Vector 49 Occ=2.000000D+00 E=-4.807715D-01
MO Center= -3.0D-01, -2.4D+00, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.231156 1 C py 319 -0.227500 13 O pz
101 0.216872 4 C s 266 -0.202523 11 N s
96 -0.198922 4 C pz 323 -0.197931 13 O pz
315 -0.154951 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.705309D-01
MO Center= -3.5D-02, -1.2D+00, -3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.140533 3 C px 186 0.131545 8 H s
Vector 51 Occ=2.000000D+00 E=-4.555084D-01
MO Center= -2.1D-01, 1.3D+00, -7.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.227333 10 C px 226 0.161104 10 C px
370 -0.158641 15 H s 390 0.150297 17 H s
Vector 52 Occ=2.000000D+00 E=-4.438096D-01
MO Center= -3.0D-01, 1.9D+00, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.224142 16 H s 231 -0.219118 10 C py
266 -0.193478 11 N s 227 -0.156781 10 C py
379 0.153807 16 H s
Vector 53 Occ=2.000000D+00 E=-4.362861D-01
MO Center= -4.0D-01, -3.1D+00, -3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.249790 13 O px 320 -0.220805 13 O s
321 0.195926 13 O px 313 0.175066 13 O px
94 -0.165261 4 C px 98 -0.163654 4 C px
Vector 54 Occ=2.000000D+00 E=-4.135060D-01
MO Center= -1.9D-01, -1.3D+00, -3.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.289378 11 N s 16 -0.253123 1 C py
101 -0.235993 4 C s 319 -0.227650 13 O pz
323 -0.202438 13 O pz 9 0.161338 1 C pz
154 0.159266 6 C pz 315 -0.155470 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.601425D-01
MO Center= 6.2D-01, -4.4D-01, -3.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.199763 18 O py 405 0.192271 18 O px
410 0.186022 18 O py 409 0.172461 18 O px
Vector 56 Occ=2.000000D+00 E=-3.572969D-01
MO Center= 2.1D+00, 1.6D-01, -9.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.339813 1 C py 436 0.264893 19 O pz
407 -0.262166 18 O pz 440 0.244422 19 O pz
411 -0.236222 18 O pz 101 0.229656 4 C s
160 -0.209927 6 C px 353 0.191219 14 N s
432 0.182303 19 O pz 403 -0.180399 18 O pz
Vector 57 Occ=2.000000D+00 E=-3.543022D-01
MO Center= -1.7D+00, 4.4D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.244456 23 O pz 537 0.224508 23 O pz
531 -0.184395 23 O px 535 -0.174387 23 O px
529 0.169017 23 O pz
Vector 58 Occ=2.000000D+00 E=-3.514081D-01
MO Center= -1.5D-01, 3.3D-01, -2.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.215396 19 O px 438 0.201057 19 O px
160 -0.168612 6 C px 562 -0.166307 24 O pz
44 -0.158353 2 C px 531 0.153096 23 O px
566 -0.153415 24 O pz 430 0.150866 19 O px
Vector 59 Occ=2.000000D+00 E=-3.498965D-01
MO Center= -6.3D-01, 1.7D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.230708 19 O px 438 0.217607 19 O px
295 0.205494 12 N s 353 0.200733 14 N s
562 0.195223 24 O pz 566 0.177822 24 O pz
430 0.161417 19 O px 45 -0.151729 2 C py
Vector 60 Occ=2.000000D+00 E=-3.434236D-01
MO Center= 3.8D-01, 2.0D+00, 1.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.403185 9 N s 494 0.269580 21 O pz
498 0.245568 21 O pz 16 -0.225003 1 C py
465 0.208296 20 O pz 490 0.189140 21 O pz
101 -0.183821 4 C s 469 0.180523 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.350676D-01
MO Center= -9.5D-01, 7.4D-02, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.247913 24 O py 565 0.224048 24 O py
531 0.186683 23 O px 535 0.176122 23 O px
557 0.172908 24 O py 406 -0.160618 18 O py
Vector 62 Occ=2.000000D+00 E=-3.276596D-01
MO Center= 1.0D-01, 1.7D+00, 1.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.264790 20 O px 492 -0.253710 21 O px
467 0.240973 20 O px 496 -0.229393 21 O px
459 0.182202 20 O px 488 -0.174632 21 O px
Vector 63 Occ=2.000000D+00 E=-3.235674D-01
MO Center= 4.4D-01, -3.5D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.176725 9 N s 434 0.166443 19 O px
438 0.160690 19 O px
Vector 64 Occ=2.000000D+00 E=-3.177543D-01
MO Center= 2.8D-01, 6.4D-01, 9.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.228087 20 O py 266 -0.214247 11 N s
10 0.206578 1 C s 494 -0.204257 21 O pz
468 0.203152 20 O py 498 -0.191998 21 O pz
208 0.168285 9 N s 460 0.160310 20 O py
Vector 65 Occ=2.000000D+00 E=-2.930658D-01
MO Center= -1.2D-01, 1.4D+00, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.325516 9 N px 205 0.321794 9 N px
197 0.219241 9 N px
Vector 66 Occ=2.000000D+00 E=-2.924519D-01
MO Center= 1.7D-02, -4.5D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.182016 21 O pz 9 -0.174588 1 C pz
319 -0.172779 13 O pz 498 0.173563 21 O pz
323 -0.165731 13 O pz 464 -0.161144 20 O py
Vector 67 Occ=0.000000D+00 E=-1.350921D-01
MO Center= -1.7D-01, -6.4D-01, -2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.198762 3 C pz 129 -0.196818 5 C pz
294 -0.188799 12 N pz 352 0.186493 14 N pz
290 -0.166789 12 N pz 348 0.165803 14 N pz
67 0.163393 3 C pz 125 -0.159193 5 C pz
537 0.156169 23 O pz
Vector 68 Occ=0.000000D+00 E=-1.276726D-01
MO Center= -4.4D-02, -4.5D-02, -2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.237087 1 C pz 352 -0.218987 14 N pz
266 -0.217477 11 N s 16 0.213297 1 C py
294 -0.213142 12 N pz 101 0.191914 4 C s
348 -0.191846 14 N pz 290 -0.186614 12 N pz
411 0.173060 18 O pz 9 0.171188 1 C pz
Vector 69 Occ=0.000000D+00 E=-6.475996D-02
MO Center= 4.4D-01, 1.7D+00, 1.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.560968 14 N s 263 0.411377 11 N px
259 0.348827 11 N px 17 0.291697 1 C pz
295 -0.266343 12 N s 496 -0.251708 21 O px
467 -0.245548 20 O px 255 0.233516 11 N px
492 -0.215659 21 O px 463 -0.203521 20 O px
Vector 70 Occ=0.000000D+00 E=-5.998912D-02
MO Center= 2.0D-01, -8.7D-01, -2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.441967 11 N s 17 -0.351602 1 C pz
100 -0.344323 4 C pz 162 0.258614 6 C pz
158 0.249943 6 C pz 96 -0.239710 4 C pz
13 -0.223764 1 C pz 237 -0.197403 10 C s
352 -0.194466 14 N pz 16 0.192979 1 C py
Vector 71 Occ=0.000000D+00 E=-4.968369D-02
MO Center= -6.1D-01, -8.2D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.474336 5 C pz 162 -0.472626 6 C pz
42 0.336607 2 C pz 46 0.323117 2 C pz
129 0.272323 5 C pz 158 -0.272651 6 C pz
294 -0.256800 12 N pz 160 -0.228232 6 C px
16 0.222323 1 C py 290 -0.219007 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.034204D-02
MO Center= 9.5D-01, -4.5D+00, -7.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.246780 8 H s 518 1.067471 22 H s
131 -0.887650 5 C px 517 0.630023 22 H s
101 -0.593120 4 C s 160 0.594012 6 C px
295 -0.520320 12 N s 103 0.503721 4 C py
97 -0.437085 4 C s 178 0.430406 7 H s
Vector 73 Occ=0.000000D+00 E=-1.331651D-02
MO Center= -8.9D-01, 4.0D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.925823 10 C s 382 -2.303629 16 H s
208 -1.289194 9 N s 178 -1.166424 7 H s
353 1.146271 14 N s 233 1.113446 10 C s
160 -0.952518 6 C px 73 -0.923824 3 C px
44 0.872916 2 C px 74 -0.746724 3 C py
Vector 74 Occ=0.000000D+00 E= 2.491472D-03
MO Center= 6.1D-01, -1.7D+00, -9.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.461519 8 H s 131 -2.835823 5 C px
16 -2.655484 1 C py 178 -2.573596 7 H s
73 -2.492585 3 C px 101 -1.969685 4 C s
237 -1.749907 10 C s 208 1.624913 9 N s
160 1.610440 6 C px 15 -1.589524 1 C px
Vector 75 Occ=0.000000D+00 E= 6.966886D-03
MO Center= -2.3D+00, -1.8D+00, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.024443 7 H s 73 2.813260 3 C px
72 -1.547445 3 C s 44 -1.500763 2 C px
15 1.407310 1 C px 101 -1.220352 4 C s
353 1.203351 14 N s 131 1.119275 5 C px
74 1.055224 3 C py 160 -1.010600 6 C px
Vector 76 Occ=0.000000D+00 E= 1.147539D-02
MO Center= 3.8D-01, 3.0D-01, -1.5D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.686728 10 C s 188 3.428952 8 H s
131 -2.681238 5 C px 160 2.485117 6 C px
353 -1.508492 14 N s 518 -1.407075 22 H s
372 -1.394688 15 H s 392 -1.375528 17 H s
103 -1.343412 4 C py 15 -1.254948 1 C px
Vector 77 Occ=0.000000D+00 E= 2.702752D-02
MO Center= 1.7D-01, 7.6D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.153005 16 H s 208 -2.523538 9 N s
295 2.357210 12 N s 17 2.191641 1 C pz
392 -1.785796 17 H s 160 -1.765610 6 C px
46 -1.598714 2 C pz 372 -1.516087 15 H s
269 -1.391262 11 N pz 211 -1.344937 9 N pz
Vector 78 Occ=0.000000D+00 E= 3.324737D-02
MO Center= -3.7D-01, 4.7D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.495673 2 C px 353 -2.977603 14 N s
160 2.860998 6 C px 295 2.805233 12 N s
392 2.411343 17 H s 178 1.620034 7 H s
372 -1.600631 15 H s 45 -1.553467 2 C py
188 -1.445215 8 H s 103 -1.113622 4 C py
Vector 79 Occ=0.000000D+00 E= 3.799188D-02
MO Center= -4.4D-01, -3.3D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.203257 15 H s 133 -1.485989 5 C pz
162 1.473388 6 C pz 16 1.362423 1 C py
382 -1.305747 16 H s 392 -1.121826 17 H s
101 1.009560 4 C s 208 -1.000133 9 N s
266 -0.998507 11 N s 296 -0.862547 12 N px
Vector 80 Occ=0.000000D+00 E= 4.917254D-02
MO Center= -2.3D-01, 5.6D-01, -7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.558402 4 C py 237 3.501742 10 C s
44 -3.196131 2 C px 101 -2.808236 4 C s
132 -2.807001 5 C py 372 -2.772214 15 H s
16 -2.617176 1 C py 188 -2.214564 8 H s
392 2.041693 17 H s 15 2.012290 1 C px
Vector 81 Occ=0.000000D+00 E= 5.605508D-02
MO Center= 2.7D-01, -2.5D+00, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.636282 6 C px 103 2.573676 4 C py
518 2.394392 22 H s 178 2.162482 7 H s
132 2.107958 5 C py 372 2.031461 15 H s
15 -1.992240 1 C px 324 1.964801 13 O s
392 -1.886384 17 H s 188 1.834040 8 H s
Vector 82 Occ=0.000000D+00 E= 6.059319D-02
MO Center= 2.2D-01, -5.0D-01, -9.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.000919 6 C px 16 -4.466360 1 C py
237 4.156996 10 C s 188 -3.293810 8 H s
353 -2.778030 14 N s 208 2.624941 9 N s
15 -2.377975 1 C px 101 -2.333963 4 C s
392 -2.311076 17 H s 178 -2.256150 7 H s
Vector 83 Occ=0.000000D+00 E= 6.777254D-02
MO Center= -8.2D-01, -1.1D+00, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 3.903675 12 N s 16 -3.425582 1 C py
237 3.289980 10 C s 103 -3.067798 4 C py
266 2.566459 11 N s 46 -2.549228 2 C pz
44 2.501987 2 C px 101 -2.228428 4 C s
162 -2.118028 6 C pz 45 -2.090333 2 C py
Vector 84 Occ=0.000000D+00 E= 6.958239D-02
MO Center= 9.9D-02, -1.4D+00, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.729266 1 C py 132 2.552521 5 C py
353 2.017402 14 N s 101 1.947920 4 C s
295 -1.872212 12 N s 372 -1.594913 15 H s
46 1.559807 2 C pz 75 -1.542330 3 C pz
162 1.545753 6 C pz 382 1.436522 16 H s
Vector 85 Occ=0.000000D+00 E= 7.458932D-02
MO Center= 1.8D-01, -7.7D-01, -6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.468409 5 C py 188 3.389491 8 H s
266 -2.740152 11 N s 295 -2.664179 12 N s
382 -2.544519 16 H s 44 -2.279597 2 C px
392 2.223868 17 H s 161 -2.092484 6 C py
17 1.973709 1 C pz 470 1.975876 20 O s
Vector 86 Occ=0.000000D+00 E= 8.262109D-02
MO Center= 9.1D-02, -2.7D-01, -6.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.331788 1 C py 160 -4.479515 6 C px
101 4.203794 4 C s 208 -3.491980 9 N s
103 2.940082 4 C py 210 2.508590 9 N py
132 2.454111 5 C py 353 2.123672 14 N s
266 -2.043555 11 N s 73 -1.995514 3 C px
Vector 87 Occ=0.000000D+00 E= 8.854351D-02
MO Center= -2.6D-01, -1.1D+00, -2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.525905 10 C s 16 -5.420787 1 C py
101 -4.006429 4 C s 208 -3.909717 9 N s
266 3.474450 11 N s 104 2.677592 4 C pz
178 -1.982711 7 H s 161 -1.846904 6 C py
103 -1.778151 4 C py 239 -1.758138 10 C py
Vector 88 Occ=0.000000D+00 E= 8.951373D-02
MO Center= -8.5D-01, -1.5D+00, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.410731 14 N s 295 -4.954191 12 N s
162 3.535620 6 C pz 567 3.507334 24 O s
16 -2.908387 1 C py 103 -2.900863 4 C py
102 -2.878316 4 C px 17 -2.681441 1 C pz
160 -2.193949 6 C px 441 -2.079133 19 O s
Vector 89 Occ=0.000000D+00 E= 9.419252D-02
MO Center= 3.4D-01, -4.8D-01, -7.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.763803 1 C py 208 -7.248911 9 N s
188 -6.989761 8 H s 101 6.311084 4 C s
266 -5.977944 11 N s 103 5.947611 4 C py
131 5.617944 5 C px 353 -4.236322 14 N s
382 -3.822021 16 H s 14 3.497626 1 C s
Vector 90 Occ=0.000000D+00 E= 9.905109D-02
MO Center= -8.6D-01, -8.1D-01, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.621255 10 C s 16 -6.653906 1 C py
15 -6.188956 1 C px 73 -6.088594 3 C px
178 -5.735636 7 H s 131 -5.678544 5 C px
74 -4.874058 3 C py 101 -4.658540 4 C s
160 4.551182 6 C px 188 4.399851 8 H s
Vector 91 Occ=0.000000D+00 E= 1.049537D-01
MO Center= 1.0D-01, -3.2D-01, -8.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.261835 14 N s 412 -4.349608 18 O s
237 4.274337 10 C s 295 -3.991646 12 N s
392 -2.612143 17 H s 46 2.379878 2 C pz
238 2.307108 10 C px 160 -2.153278 6 C px
382 -1.927987 16 H s 372 1.819230 15 H s
Vector 92 Occ=0.000000D+00 E= 1.068466D-01
MO Center= 5.0D-01, -6.3D-01, -6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.648940 5 C px 73 5.068086 3 C px
188 -4.530835 8 H s 178 3.829262 7 H s
266 3.233383 11 N s 102 -2.962530 4 C px
412 2.809476 18 O s 295 2.783897 12 N s
161 -2.562360 6 C py 268 -2.504517 11 N py
Vector 93 Occ=0.000000D+00 E= 1.098112D-01
MO Center= -1.2D+00, -2.5D-01, -7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.984783 10 C s 16 7.140260 1 C py
178 5.464648 7 H s 74 5.245013 3 C py
101 5.055852 4 C s 73 4.473914 3 C px
295 4.469276 12 N s 266 -4.399297 11 N s
211 4.062862 9 N pz 103 -3.543090 4 C py
Vector 94 Occ=0.000000D+00 E= 1.143432D-01
MO Center= -3.8D-01, -2.5D-01, 5.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.218754 4 C s 266 -5.979827 11 N s
16 5.022443 1 C py 14 4.669550 1 C s
160 -4.647269 6 C px 131 4.430025 5 C px
268 4.303319 11 N py 208 4.212848 9 N s
178 -4.058256 7 H s 72 3.644151 3 C s
Vector 95 Occ=0.000000D+00 E= 1.176924D-01
MO Center= -9.7D-02, 5.0D-01, -8.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.619159 10 C s 295 -5.003112 12 N s
131 -4.431196 5 C px 188 3.812446 8 H s
392 -3.064223 17 H s 44 -2.789885 2 C px
210 -2.637777 9 N py 160 2.557011 6 C px
101 -2.508758 4 C s 211 2.426554 9 N pz
Vector 96 Occ=0.000000D+00 E= 1.253072D-01
MO Center= 4.5D-01, -6.8D-02, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.541733 11 N py 470 5.038147 20 O s
353 4.338064 14 N s 499 -3.938251 21 O s
15 3.095836 1 C px 44 -2.578832 2 C px
297 2.458655 12 N py 266 -2.241875 11 N s
45 -2.134169 2 C py 160 -2.114541 6 C px
Vector 97 Occ=0.000000D+00 E= 1.295067D-01
MO Center= -2.0D-01, 1.6D+00, -7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.830588 11 N s 208 -11.439945 9 N s
237 7.337068 10 C s 382 6.558837 16 H s
211 -4.976497 9 N pz 269 -4.920109 11 N pz
17 4.867649 1 C pz 372 -4.323055 15 H s
392 -4.188292 17 H s 162 -3.752998 6 C pz
Vector 98 Occ=0.000000D+00 E= 1.361410D-01
MO Center= -2.1D-01, 8.0D-01, -3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.625249 1 C py 101 18.691326 4 C s
266 -12.364081 11 N s 237 -9.505903 10 C s
160 -8.998554 6 C px 132 6.572319 5 C py
46 -6.161137 2 C pz 72 6.147522 3 C s
43 -5.964987 2 C s 74 5.966536 3 C py
Vector 99 Occ=0.000000D+00 E= 1.363434D-01
MO Center= -5.1D-01, -1.5D-01, -6.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -5.470375 6 C pz 208 5.491243 9 N s
16 -4.839672 1 C py 101 -4.735852 4 C s
372 -4.463265 15 H s 392 4.388413 17 H s
238 -4.232871 10 C px 178 3.959058 7 H s
160 3.717700 6 C px 133 3.434448 5 C pz
Vector 100 Occ=0.000000D+00 E= 1.386892D-01
MO Center= -6.9D-01, -7.0D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.442546 2 C px 15 -7.570737 1 C px
16 6.932728 1 C py 101 6.347200 4 C s
73 -6.146367 3 C px 567 -5.980026 24 O s
132 5.755585 5 C py 295 4.918522 12 N s
266 -4.564934 11 N s 296 -4.510369 12 N px
Vector 101 Occ=0.000000D+00 E= 1.441182D-01
MO Center= -4.5D-01, 4.6D-01, -3.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.499502 1 C py 208 -11.300661 9 N s
160 -10.530375 6 C px 101 9.971085 4 C s
237 -8.746615 10 C s 353 7.583983 14 N s
15 6.428015 1 C px 162 6.080692 6 C pz
46 5.408246 2 C pz 17 -5.272978 1 C pz
Vector 102 Occ=0.000000D+00 E= 1.488702D-01
MO Center= -1.5D-01, 1.2D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.956529 1 C py 101 10.161485 4 C s
44 9.431387 2 C px 237 -7.928868 10 C s
132 7.574471 5 C py 15 -6.907346 1 C px
208 -6.369371 9 N s 73 -5.662899 3 C px
295 5.615223 12 N s 102 5.276346 4 C px
Vector 103 Occ=0.000000D+00 E= 1.533900D-01
MO Center= -4.1D-01, -3.8D-01, 8.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.581122 6 C px 353 -5.456645 14 N s
131 -5.402678 5 C px 15 -5.134336 1 C px
188 4.478380 8 H s 567 -4.232818 24 O s
44 3.904178 2 C px 296 -3.776842 12 N px
16 -3.286459 1 C py 46 3.211989 2 C pz
Vector 104 Occ=0.000000D+00 E= 1.561845D-01
MO Center= 5.5D-01, 2.0D-01, 2.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.550717 14 N s 266 10.183776 11 N s
208 -6.990976 9 N s 237 -5.482835 10 C s
499 -5.155802 21 O s 160 -4.795800 6 C px
103 4.616896 4 C py 470 4.495777 20 O s
74 -4.291208 3 C py 269 -4.203836 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.609824D-01
MO Center= 4.8D-01, 7.4D-01, -8.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.315835 14 N s 295 -7.241082 12 N s
45 6.369270 2 C py 441 -5.915990 19 O s
392 -5.355858 17 H s 44 -5.187130 2 C px
16 -4.559460 1 C py 101 -4.200859 4 C s
132 -3.877842 5 C py 266 3.845433 11 N s
Vector 106 Occ=0.000000D+00 E= 1.669648D-01
MO Center= -7.4D-01, 4.0D-01, -3.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.363737 12 N s 16 -9.807966 1 C py
266 9.520710 11 N s 101 -8.979240 4 C s
74 -7.020638 3 C py 132 -5.484052 5 C py
103 5.196151 4 C py 567 -4.644247 24 O s
44 4.220643 2 C px 237 3.936869 10 C s
Vector 107 Occ=0.000000D+00 E= 1.715605D-01
MO Center= 4.2D-01, -1.9D-02, -3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.328967 14 N s 266 -7.547902 11 N s
103 6.736800 4 C py 412 -6.694463 18 O s
237 5.968114 10 C s 208 5.872352 9 N s
160 -5.358328 6 C px 46 4.993335 2 C pz
188 -4.194487 8 H s 470 -4.015403 20 O s
Vector 108 Occ=0.000000D+00 E= 1.753040D-01
MO Center= -4.5D-01, -7.2D-02, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.383810 6 C px 353 -13.099696 14 N s
208 9.001508 9 N s 16 -7.589169 1 C py
17 -5.771501 1 C pz 101 -5.598828 4 C s
237 5.344047 10 C s 46 4.680984 2 C pz
441 4.662188 19 O s 75 -4.111605 3 C pz
Vector 109 Occ=0.000000D+00 E= 1.787487D-01
MO Center= -2.8D-01, -1.2D+00, -7.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.529958 12 N s 44 10.180322 2 C px
16 10.025305 1 C py 74 9.148513 3 C py
208 -8.830155 9 N s 17 8.765708 1 C pz
45 -8.745217 2 C py 46 -8.354891 2 C pz
162 -7.062061 6 C pz 101 6.957722 4 C s
Vector 110 Occ=0.000000D+00 E= 1.818807D-01
MO Center= 6.9D-02, -4.4D-01, -4.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.607007 1 C py 101 12.546003 4 C s
266 -12.174809 11 N s 46 -6.998909 2 C pz
103 6.792204 4 C py 72 6.446935 3 C s
237 -6.429981 10 C s 131 5.791667 5 C px
538 -5.610164 23 O s 295 5.357645 12 N s
Vector 111 Occ=0.000000D+00 E= 1.859739D-01
MO Center= -4.1D-01, -2.9D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.825209 12 N s 208 12.408487 9 N s
44 10.824412 2 C px 17 -8.612300 1 C pz
162 7.916585 6 C pz 15 -7.579289 1 C px
441 -7.473874 19 O s 355 7.312183 14 N py
45 -7.027339 2 C py 160 5.784841 6 C px
Vector 112 Occ=0.000000D+00 E= 1.873113D-01
MO Center= -1.1D-01, -1.0D+00, -3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.586046 12 N s 160 13.445871 6 C px
44 13.378497 2 C px 353 -11.450396 14 N s
15 -8.591553 1 C px 162 -7.265842 6 C pz
567 -6.200770 24 O s 103 5.819971 4 C py
132 -5.676972 5 C py 74 -5.627555 3 C py
Vector 113 Occ=0.000000D+00 E= 1.954438D-01
MO Center= -2.5D-01, 5.1D-01, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.673357 11 N s 237 15.648062 10 C s
16 -14.387677 1 C py 101 -13.006543 4 C s
208 -10.958920 9 N s 268 -5.486644 11 N py
132 -5.347973 5 C py 14 -4.594335 1 C s
239 -4.325975 10 C py 162 -4.206530 6 C pz
Vector 114 Occ=0.000000D+00 E= 2.104611D-01
MO Center= -1.7D-01, -1.2D-03, -7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.886440 1 C py 101 6.815121 4 C s
208 -6.055560 9 N s 237 -3.781691 10 C s
132 3.647571 5 C py 382 -3.321737 16 H s
74 3.100438 3 C py 392 3.028202 17 H s
72 2.840767 3 C s 97 -2.496890 4 C s
Vector 115 Occ=0.000000D+00 E= 2.113724D-01
MO Center= -7.3D-01, -5.1D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.507698 1 C py 101 11.350371 4 C s
160 -11.336815 6 C px 353 8.171904 14 N s
237 -7.705611 10 C s 295 -7.120078 12 N s
266 -6.961578 11 N s 74 5.216645 3 C py
15 5.162796 1 C px 567 5.146813 24 O s
Vector 116 Occ=0.000000D+00 E= 2.125187D-01
MO Center= 8.4D-01, -4.7D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 17.243044 14 N s 16 -14.772087 1 C py
101 -12.490663 4 C s 266 9.182113 11 N s
160 -8.570850 6 C px 295 7.886642 12 N s
237 7.080106 10 C s 268 -6.828494 11 N py
72 -6.623373 3 C s 412 -6.381657 18 O s
Vector 117 Occ=0.000000D+00 E= 2.211302D-01
MO Center= 7.4D-01, -3.9D-01, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.305786 5 C px 46 -6.182262 2 C pz
188 -6.085014 8 H s 17 5.525473 1 C pz
44 5.122064 2 C px 295 4.679715 12 N s
16 4.131470 1 C py 161 -4.046708 6 C py
15 -2.971250 1 C px 499 2.883369 21 O s
Vector 118 Occ=0.000000D+00 E= 2.238396D-01
MO Center= 2.2D-01, -3.9D-02, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.931016 12 N s 45 -7.287728 2 C py
538 -6.538588 23 O s 44 5.960639 2 C px
297 5.513240 12 N py 353 5.047135 14 N s
73 -5.007863 3 C px 441 -4.752416 19 O s
162 4.638928 6 C pz 74 4.479893 3 C py
Vector 119 Occ=0.000000D+00 E= 2.293695D-01
MO Center= 1.7D-02, -2.7D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.234456 1 C py 266 -12.781560 11 N s
17 -12.022885 1 C pz 101 12.045722 4 C s
44 9.723588 2 C px 15 -8.136698 1 C px
162 8.025429 6 C pz 159 -7.377952 6 C s
46 7.227179 2 C pz 211 5.556413 9 N pz
Vector 120 Occ=0.000000D+00 E= 2.304894D-01
MO Center= -3.8D-01, -2.6D-01, -1.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.081476 6 C px 353 -11.749325 14 N s
237 -8.776970 10 C s 15 -8.594793 1 C px
44 6.697104 2 C px 161 6.439745 6 C py
16 6.210370 1 C py 412 5.548091 18 O s
178 4.508704 7 H s 101 4.309109 4 C s
Vector 121 Occ=0.000000D+00 E= 2.378107D-01
MO Center= -3.3D-01, 1.9D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.374247 1 C py 101 12.502018 4 C s
160 -10.488575 6 C px 266 -7.543634 11 N s
353 7.578094 14 N s 43 -6.589250 2 C s
132 6.118711 5 C py 237 -5.857540 10 C s
131 5.680298 5 C px 295 4.811789 12 N s
Vector 122 Occ=0.000000D+00 E= 2.447019D-01
MO Center= -2.8D-01, -1.5D+00, -2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.840387 1 C py 132 6.965174 5 C py
103 5.995102 4 C py 101 5.838427 4 C s
45 5.622545 2 C py 266 -4.945877 11 N s
297 -4.909442 12 N py 74 -4.875022 3 C py
208 -4.045904 9 N s 237 -3.915298 10 C s
Vector 123 Occ=0.000000D+00 E= 2.487610D-01
MO Center= -8.2D-01, 3.6D-01, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.926367 2 C px 15 -11.470204 1 C px
160 7.488556 6 C px 237 7.498773 10 C s
45 -7.296052 2 C py 295 6.633437 12 N s
161 -5.766656 6 C py 73 -5.632333 3 C px
103 -5.166001 4 C py 208 4.679027 9 N s
Vector 124 Occ=0.000000D+00 E= 2.545297D-01
MO Center= -4.0D-01, -8.4D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.400806 12 N s 17 -7.696792 1 C pz
45 -7.409104 2 C py 297 6.956620 12 N py
162 6.640874 6 C pz 538 -6.567342 23 O s
296 4.877380 12 N px 103 -4.620122 4 C py
160 -4.496595 6 C px 237 4.487639 10 C s
Vector 125 Occ=0.000000D+00 E= 2.580323D-01
MO Center= -5.8D-02, -4.5D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.270498 10 C s 16 -13.391156 1 C py
101 -11.787971 4 C s 131 -9.264915 5 C px
208 8.489972 9 N s 74 -8.009453 3 C py
103 6.672183 4 C py 44 -5.823101 2 C px
72 -5.608290 3 C s 160 5.590431 6 C px
Vector 126 Occ=0.000000D+00 E= 2.605989D-01
MO Center= -6.1D-02, -1.5D+00, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.837339 1 C py 101 23.686540 4 C s
266 -18.251946 11 N s 17 14.197552 1 C pz
132 13.923523 5 C py 74 11.708752 3 C py
208 -10.769319 9 N s 160 -9.156124 6 C px
46 -8.071757 2 C pz 43 -7.310857 2 C s
Vector 127 Occ=0.000000D+00 E= 2.648454D-01
MO Center= -4.7D-01, 6.4D-01, -6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 17.623236 10 C s 16 -8.239375 1 C py
295 8.037467 12 N s 15 7.961601 1 C px
101 -7.377904 4 C s 73 6.788901 3 C px
210 -6.177287 9 N py 14 -4.857763 1 C s
72 -4.747281 3 C s 155 -4.685900 6 C s
Vector 128 Occ=0.000000D+00 E= 2.720458D-01
MO Center= -2.1D-01, 7.4D-02, 5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 16.278284 1 C pz 208 -13.904955 9 N s
46 -13.018059 2 C pz 16 11.832141 1 C py
162 -9.691155 6 C pz 101 7.789660 4 C s
211 -6.407204 9 N pz 295 6.439024 12 N s
75 5.811056 3 C pz 44 5.579357 2 C px
Vector 129 Occ=0.000000D+00 E= 2.734846D-01
MO Center= -1.9D-02, 1.0D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 12.564559 1 C pz 237 -12.537469 10 C s
208 10.786762 9 N s 15 9.269943 1 C px
233 -7.991966 10 C s 46 -7.629801 2 C pz
162 -7.500759 6 C pz 266 -6.493747 11 N s
161 6.393030 6 C py 211 -6.286597 9 N pz
Vector 130 Occ=0.000000D+00 E= 2.785805D-01
MO Center= 1.7D-01, -1.1D+00, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.805449 9 N s 266 -5.969099 11 N s
297 5.537668 12 N py 15 4.825051 1 C px
499 4.695535 21 O s 45 -4.615252 2 C py
353 -4.569518 14 N s 44 -4.453308 2 C px
268 -4.206872 11 N py 74 4.174038 3 C py
Vector 131 Occ=0.000000D+00 E= 2.841740D-01
MO Center= -7.0D-01, 7.8D-02, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.428771 1 C py 208 -18.355432 9 N s
101 13.817161 4 C s 15 7.790717 1 C px
160 -6.556045 6 C px 266 -6.508995 11 N s
74 5.751735 3 C py 131 5.622732 5 C px
43 -4.981825 2 C s 72 4.196954 3 C s
Vector 132 Occ=0.000000D+00 E= 2.877404D-01
MO Center= 6.3D-01, 2.7D-01, -6.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 20.010712 14 N s 208 14.323788 9 N s
161 -13.918699 6 C py 15 -12.603462 1 C px
16 -10.537644 1 C py 101 -10.067472 4 C s
295 -8.971709 12 N s 441 -8.496493 19 O s
355 8.205779 14 N py 354 -7.142504 14 N px
Vector 133 Occ=0.000000D+00 E= 2.933330D-01
MO Center= -5.5D-01, -1.3D+00, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 11.517106 3 C px 131 10.333646 5 C px
15 9.297644 1 C px 160 -9.270235 6 C px
102 -7.301856 4 C px 178 6.460388 7 H s
237 -6.031945 10 C s 44 -5.832704 2 C px
43 -5.245388 2 C s 295 5.154347 12 N s
Vector 134 Occ=0.000000D+00 E= 2.961533D-01
MO Center= -6.6D-01, -1.0D+00, -5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.944007 1 C py 101 9.045544 4 C s
132 8.509002 5 C py 43 -7.627511 2 C s
295 7.448072 12 N s 73 -7.286782 3 C px
160 -6.815789 6 C px 162 6.119552 6 C pz
266 -6.128031 11 N s 15 5.878932 1 C px
Vector 135 Occ=0.000000D+00 E= 2.972474D-01
MO Center= 5.0D-01, -3.7D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.352660 9 N s 266 -14.189065 11 N s
131 -10.764263 5 C px 16 -9.289573 1 C py
188 7.919404 8 H s 103 -6.926406 4 C py
130 -6.074963 5 C s 160 5.691291 6 C px
269 5.683035 11 N pz 15 -5.539040 1 C px
Vector 136 Occ=0.000000D+00 E= 3.040467D-01
MO Center= 5.6D-01, -1.1D+00, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 7.073339 13 O s 237 -5.504136 10 C s
353 5.061854 14 N s 15 -4.918628 1 C px
44 4.879090 2 C px 355 -4.105587 14 N py
412 -4.085916 18 O s 155 -3.949906 6 C s
211 3.528714 9 N pz 16 3.279877 1 C py
Vector 137 Occ=0.000000D+00 E= 3.107830D-01
MO Center= 5.2D-02, 6.2D-01, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.119436 9 N s 266 -16.521744 11 N s
16 -9.594613 1 C py 268 6.082850 11 N py
269 5.572905 11 N pz 44 -5.244465 2 C px
353 -5.208826 14 N s 46 5.112655 2 C pz
295 -4.261141 12 N s 74 -4.177548 3 C py
Vector 138 Occ=0.000000D+00 E= 3.152516D-01
MO Center= 7.6D-01, -1.3D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.059610 14 N s 16 10.341790 1 C py
101 8.605006 4 C s 74 8.547585 3 C py
45 -7.292895 2 C py 297 6.621463 12 N py
43 -5.935308 2 C s 266 -5.372973 11 N s
538 -5.147138 23 O s 355 -4.859062 14 N py
Vector 139 Occ=0.000000D+00 E= 3.177870D-01
MO Center= 5.3D-01, 3.5D-01, -8.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.111158 1 C py 132 9.538272 5 C py
161 -8.522108 6 C py 101 7.354082 4 C s
43 -6.053910 2 C s 17 -5.731589 1 C pz
160 -5.716266 6 C px 162 5.617310 6 C pz
355 4.970392 14 N py 211 4.519168 9 N pz
Vector 140 Occ=0.000000D+00 E= 3.185709D-01
MO Center= -3.1D-01, 2.4D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.739468 11 N s 295 9.553059 12 N s
211 -8.321186 9 N pz 15 6.782416 1 C px
73 6.700072 3 C px 45 -6.628267 2 C py
14 -5.662188 1 C s 296 5.581890 12 N px
178 5.258419 7 H s 268 -5.161809 11 N py
Vector 141 Occ=0.000000D+00 E= 3.229283D-01
MO Center= -5.4D-01, -1.6D-01, -9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 14.378123 1 C px 160 -14.013556 6 C px
16 11.111675 1 C py 44 -9.667881 2 C px
101 9.416387 4 C s 237 -8.934408 10 C s
208 -8.849550 9 N s 354 7.380504 14 N px
296 7.241752 12 N px 45 6.683475 2 C py
Vector 142 Occ=0.000000D+00 E= 3.276810D-01
MO Center= -3.4D-01, 3.8D-01, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.862328 9 N s 266 -13.835500 11 N s
16 -8.745982 1 C py 295 8.302600 12 N s
160 7.066418 6 C px 132 -6.826431 5 C py
297 6.715119 12 N py 73 6.482074 3 C px
538 -6.339070 23 O s 269 6.070129 11 N pz
Vector 143 Occ=0.000000D+00 E= 3.324420D-01
MO Center= 1.4D-01, 1.3D+00, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 37.846140 11 N s 101 -21.546983 4 C s
16 -21.157397 1 C py 210 -12.479167 9 N py
211 -11.831043 9 N pz 14 -7.690692 1 C s
269 -7.032623 11 N pz 44 -6.710028 2 C px
72 -6.466978 3 C s 297 6.469824 12 N py
Vector 144 Occ=0.000000D+00 E= 3.337701D-01
MO Center= -1.5D-02, 5.4D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.300207 1 C py 101 19.885618 4 C s
266 -18.854628 11 N s 237 -16.324519 10 C s
210 14.941496 9 N py 44 10.780851 2 C px
160 -8.461989 6 C px 14 7.495558 1 C s
353 7.500175 14 N s 208 -6.944335 9 N s
Vector 145 Occ=0.000000D+00 E= 3.451768D-01
MO Center= -4.4D-01, -2.2D-01, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.537370 9 N s 210 -6.301047 9 N py
268 5.841386 11 N py 237 5.583567 10 C s
297 -5.606941 12 N py 131 -5.357150 5 C px
266 -5.352242 11 N s 160 4.519853 6 C px
353 4.459999 14 N s 324 -4.112459 13 O s
Vector 146 Occ=0.000000D+00 E= 3.479977D-01
MO Center= -1.5D-01, -4.0D-01, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 41.283848 1 C py 101 31.882149 4 C s
266 -27.562995 11 N s 160 -11.880663 6 C px
237 -10.707008 10 C s 159 -9.864136 6 C s
72 9.718122 3 C s 43 -9.341750 2 C s
208 -9.116486 9 N s 211 9.007534 9 N pz
Vector 147 Occ=0.000000D+00 E= 3.525175D-01
MO Center= -2.9D-01, -6.8D-02, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.418852 11 N s 353 14.922995 14 N s
101 -11.283881 4 C s 45 -9.623997 2 C py
14 -8.377984 1 C s 161 -7.811157 6 C py
324 7.671281 13 O s 211 -6.489080 9 N pz
295 5.880413 12 N s 16 -5.443202 1 C py
Vector 148 Occ=0.000000D+00 E= 3.526025D-01
MO Center= 1.3D-01, 1.9D-02, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.502541 6 C px 237 -9.920165 10 C s
15 -9.290916 1 C px 355 8.490910 14 N py
354 -8.103580 14 N px 441 -7.973744 19 O s
103 6.654773 4 C py 45 5.113573 2 C py
412 4.666910 18 O s 46 -4.542013 2 C pz
Vector 149 Occ=0.000000D+00 E= 3.583214D-01
MO Center= -6.7D-01, -1.7D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.646297 1 C py 237 -12.525630 10 C s
208 -12.017377 9 N s 160 -11.210336 6 C px
101 10.598498 4 C s 45 9.031458 2 C py
15 7.165694 1 C px 44 -7.023169 2 C px
103 7.025737 4 C py 295 5.812806 12 N s
Vector 150 Occ=0.000000D+00 E= 3.641250D-01
MO Center= -5.3D-01, 4.6D-01, -8.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.530396 11 N s 208 -21.376814 9 N s
353 13.133493 14 N s 237 -10.616426 10 C s
211 -9.188850 9 N pz 210 -8.887698 9 N py
269 -6.193229 11 N pz 161 -5.880875 6 C py
14 -4.923574 1 C s 45 -4.785580 2 C py
Vector 151 Occ=0.000000D+00 E= 3.726342D-01
MO Center= 3.1D-01, 8.0D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 9.157615 11 N py 17 6.782450 1 C pz
266 -6.796938 11 N s 356 5.075117 14 N pz
46 -5.003259 2 C pz 162 -4.912738 6 C pz
16 4.801560 1 C py 298 4.513296 12 N pz
470 4.496007 20 O s 499 -4.140410 21 O s
Vector 152 Occ=0.000000D+00 E= 3.737277D-01
MO Center= 7.0D-01, -1.0D-01, -7.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 29.910159 11 N s 16 -17.236642 1 C py
101 -15.261162 4 C s 103 -13.427334 4 C py
208 -13.053087 9 N s 211 -12.703883 9 N pz
161 -11.447103 6 C py 295 11.348075 12 N s
45 -10.282806 2 C py 14 -8.903956 1 C s
Vector 153 Occ=0.000000D+00 E= 3.809573D-01
MO Center= -6.0D-02, -3.1D-01, 4.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 30.404879 1 C py 101 23.114093 4 C s
266 -18.499700 11 N s 103 11.877206 4 C py
237 -9.292408 10 C s 208 -8.835070 9 N s
72 8.566357 3 C s 296 -8.478366 12 N px
14 8.426470 1 C s 45 7.789958 2 C py
Vector 154 Occ=0.000000D+00 E= 3.837546D-01
MO Center= 1.7D-02, 1.1D+00, 9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.223871 9 N s 103 -13.415244 4 C py
16 -12.935190 1 C py 269 10.009470 11 N pz
499 -9.542635 21 O s 297 8.571139 12 N py
101 -7.610370 4 C s 567 7.357005 24 O s
74 7.198724 3 C py 161 -7.214575 6 C py
Vector 155 Occ=0.000000D+00 E= 3.889384D-01
MO Center= 2.7D-01, 4.6D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 49.970874 11 N s 101 -32.563832 4 C s
16 -30.826895 1 C py 44 -15.196743 2 C px
237 15.088837 10 C s 211 -14.021675 9 N pz
470 -12.722549 20 O s 72 -12.062941 3 C s
132 -12.023577 5 C py 268 -11.771760 11 N py
Vector 156 Occ=0.000000D+00 E= 3.970207D-01
MO Center= -1.1D-02, 7.8D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.120482 9 N s 16 -20.735385 1 C py
266 -17.229130 11 N s 17 -16.283400 1 C pz
211 13.049171 9 N pz 46 11.139916 2 C pz
470 10.746707 20 O s 101 -9.052724 4 C s
268 8.780462 11 N py 295 8.752710 12 N s
Vector 157 Occ=0.000000D+00 E= 3.997349D-01
MO Center= -6.2D-01, 2.0D-01, -6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 23.995766 14 N s 295 23.455828 12 N s
44 18.896760 2 C px 567 -13.391875 24 O s
296 -10.401125 12 N px 159 -10.142960 6 C s
16 10.000342 1 C py 412 -9.635407 18 O s
101 9.392312 4 C s 103 -9.143407 4 C py
Vector 158 Occ=0.000000D+00 E= 4.094249D-01
MO Center= -1.9D-01, 5.3D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.795621 1 C py 295 26.395163 12 N s
101 21.131834 4 C s 208 -13.270572 9 N s
353 -12.411737 14 N s 15 10.529132 1 C px
567 -10.340909 24 O s 538 -10.075289 23 O s
74 9.730508 3 C py 132 9.680889 5 C py
Vector 159 Occ=0.000000D+00 E= 4.157859D-01
MO Center= 7.9D-01, 2.0D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 23.562626 14 N s 160 -20.948824 6 C px
266 -16.647047 11 N s 412 -14.872878 18 O s
15 13.800297 1 C px 354 11.248637 14 N px
210 10.220238 9 N py 43 -8.280488 2 C s
44 -7.929040 2 C px 295 6.893707 12 N s
Vector 160 Occ=0.000000D+00 E= 4.184379D-01
MO Center= -6.1D-02, -1.8D-02, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 37.531469 1 C py 101 31.509371 4 C s
208 -28.980256 9 N s 295 -19.335208 12 N s
160 -18.322688 6 C px 132 13.776977 5 C py
266 -13.279677 11 N s 237 -11.439427 10 C s
74 10.600909 3 C py 14 10.070726 1 C s
Vector 161 Occ=0.000000D+00 E= 4.265735D-01
MO Center= 3.6D-01, 1.6D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 18.076069 14 N s 266 -10.891005 11 N s
208 10.563938 9 N s 161 -9.935204 6 C py
211 9.378343 9 N pz 17 -9.259777 1 C pz
441 -8.996504 19 O s 237 8.281839 10 C s
160 -8.162073 6 C px 16 8.024464 1 C py
Vector 162 Occ=0.000000D+00 E= 4.454253D-01
MO Center= -8.5D-01, 7.2D-02, 5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.954065 11 N s 15 11.128822 1 C px
160 -10.855320 6 C px 44 -9.950212 2 C px
297 -8.487183 12 N py 45 8.099708 2 C py
208 -6.609485 9 N s 209 -6.380166 9 N px
73 5.904423 3 C px 68 5.608500 3 C s
Vector 163 Occ=0.000000D+00 E= 4.474081D-01
MO Center= 1.7D-01, 2.3D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 15.967537 20 O s 237 -11.110467 10 C s
268 8.682328 11 N py 208 -7.637293 9 N s
567 7.130786 24 O s 295 -6.359247 12 N s
499 -6.341503 21 O s 155 6.170793 6 C s
353 -5.747254 14 N s 211 -5.320288 9 N pz
Vector 164 Occ=0.000000D+00 E= 4.540423D-01
MO Center= -7.2D-01, 2.8D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 6.589534 19 O s 538 -6.551696 23 O s
208 -5.700386 9 N s 499 -5.543181 21 O s
16 5.412337 1 C py 268 5.241342 11 N py
353 -5.069719 14 N s 211 4.770747 9 N pz
267 -4.437757 11 N px 155 3.985103 6 C s
Vector 165 Occ=0.000000D+00 E= 4.563704D-01
MO Center= -9.4D-02, -8.9D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.598327 1 C py 295 16.780050 12 N s
266 -16.155034 11 N s 101 15.966425 4 C s
44 12.079605 2 C px 74 11.532532 3 C py
45 -9.962902 2 C py 132 8.000938 5 C py
159 -7.785404 6 C s 43 -7.315783 2 C s
Vector 166 Occ=0.000000D+00 E= 4.625617D-01
MO Center= -2.7D-01, -6.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.767438 12 N s 266 15.301955 11 N s
441 -10.921511 19 O s 353 10.497923 14 N s
10 -8.561019 1 C s 538 -8.421524 23 O s
16 -8.257578 1 C py 355 8.100592 14 N py
499 -7.563711 21 O s 101 -7.406409 4 C s
Vector 167 Occ=0.000000D+00 E= 4.676845D-01
MO Center= -6.0D-01, -1.4D-01, -1.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 15.362376 23 O s 160 -14.886947 6 C px
295 -13.510715 12 N s 16 13.392926 1 C py
210 9.981650 9 N py 297 -9.949537 12 N py
101 9.202089 4 C s 353 9.113398 14 N s
15 7.740174 1 C px 208 -7.723941 9 N s
Vector 168 Occ=0.000000D+00 E= 4.755143D-01
MO Center= 3.1D-01, -3.6D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.395855 14 N s 160 -13.102053 6 C px
441 -9.727624 19 O s 16 9.107679 1 C py
101 8.041336 4 C s 266 -7.008662 11 N s
538 -6.787638 23 O s 39 5.983207 2 C s
162 5.813422 6 C pz 73 -5.719042 3 C px
Vector 169 Occ=0.000000D+00 E= 4.789421D-01
MO Center= 3.7D-01, 3.3D-02, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.752573 11 N s 470 -13.680786 20 O s
441 12.883853 19 O s 412 -11.987726 18 O s
295 10.359508 12 N s 268 -9.102405 11 N py
355 -8.657068 14 N py 68 -8.364356 3 C s
208 -8.190480 9 N s 354 5.622334 14 N px
Vector 170 Occ=0.000000D+00 E= 4.950229D-01
MO Center= -4.8D-01, -7.6D-01, -2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.927261 1 C py 101 16.380643 4 C s
266 -12.929141 11 N s 210 12.383012 9 N py
44 12.174631 2 C px 567 -11.802957 24 O s
295 10.857632 12 N s 297 -10.497640 12 N py
268 -8.262492 11 N py 269 7.693907 11 N pz
Vector 171 Occ=0.000000D+00 E= 4.963529D-01
MO Center= -4.6D-01, 9.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.222574 11 N s 16 -18.402172 1 C py
499 -17.861622 21 O s 538 16.234714 23 O s
101 -15.611879 4 C s 470 12.006422 20 O s
268 11.675431 11 N py 567 -11.414898 24 O s
297 -10.992671 12 N py 155 -7.904180 6 C s
Vector 172 Occ=0.000000D+00 E= 5.018184D-01
MO Center= -6.3D-01, -5.4D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 18.027837 24 O s 412 -12.775498 18 O s
44 -12.197219 2 C px 160 -11.747559 6 C px
538 -11.251225 23 O s 353 10.837041 14 N s
295 -10.657823 12 N s 296 10.557788 12 N px
297 10.230182 12 N py 15 9.888641 1 C px
center of mass
--------------
x = -0.11344781 y = -0.04054681 z = 0.05046870
moments of inertia (a.u.)
------------------
4072.972556169417 -209.982961152344 623.135642946208
-209.982961152344 3683.651481680309 -502.546347040366
623.135642946208 -502.546347040366 6193.922854074398
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.109567 7.898628 7.898628 -15.906823
1 0 1 0 -2.169718 2.358006 2.358006 -6.885731
1 0 0 1 -1.675162 -1.555424 -1.555424 1.435687
2 2 0 0 -89.238462 -780.687954 -780.687954 1472.137446
2 1 1 0 -5.442643 -52.603797 -52.603797 99.764950
2 1 0 1 1.391854 157.878390 157.878390 -314.364927
2 0 2 0 -68.720484 -906.670423 -906.670423 1744.620363
2 0 1 1 -3.613309 -121.646528 -121.646528 239.679747
2 0 0 2 -78.638398 -241.939460 -241.939460 405.240523
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.247515 0.133473 -0.344989 0.002431 0.002620 -0.001298
2 C -2.482660 -1.174650 0.271273 -0.000097 -0.001094 0.001747
3 C -2.683262 -3.775251 0.135695 0.002331 -0.003092 -0.000790
4 C -0.593405 -5.197143 -0.556505 -0.000601 0.002895 0.000574
5 C 1.659662 -4.001276 -1.163210 -0.001568 -0.001601 0.000488
6 C 1.786320 -1.389538 -1.090594 0.000778 0.000398 -0.001804
7 H -4.458699 -4.677073 0.575501 -0.001089 0.000027 -0.000067
8 H 3.339391 -5.045708 -1.676926 0.001079 0.000272 -0.000189
9 N -0.044649 2.780144 -0.152960 -0.005298 -0.004296 0.000190
10 C -0.574596 4.564025 -2.190322 0.001971 0.000291 -0.002120
11 N 0.839483 3.743516 2.107858 0.000819 -0.000631 0.001709
12 N -4.819382 0.177865 1.079827 -0.000041 0.000110 -0.000626
13 O -0.880511 -7.735773 -0.610032 -0.000204 0.001237 0.000093
14 N 4.262269 -0.283185 -1.774854 0.000194 0.000243 0.000005
15 H -2.019541 5.897324 -1.582147 -0.000379 0.000636 0.001230
16 H -1.248730 3.473944 -3.795264 -0.000083 -0.000481 -0.000437
17 H 1.137340 5.570648 -2.721194 0.000839 0.000121 -0.000080
18 O 6.131621 -1.541493 -1.271981 -0.000425 -0.000168 -0.000092
19 O 4.273912 1.763286 -2.838957 -0.000141 -0.000529 0.000524
20 O 1.412888 2.201738 3.743600 0.000680 -0.000635 0.000222
21 O 0.973921 6.042963 2.260857 -0.000033 0.002616 0.000166
22 H 0.687057 -8.545417 -1.047708 -0.000363 0.001187 0.000268
23 O -4.631972 2.329478 1.873900 -0.001269 -0.001799 -0.000992
24 O -6.804229 -0.990907 0.904644 0.000471 0.001675 0.001279
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.32 |
----------------------------------------
| WALL | 0.04 | 64.57 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -1015.93062325 -3.3D-04 0.00281 0.00075 0.05885 0.22279 4830.6
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 1.40873 0.00117
2 Stretch 1 6 1.40127 -0.00035
3 Stretch 1 9 1.40834 -0.00242
4 Stretch 2 3 1.38213 -0.00033
5 Stretch 2 12 1.49143 0.00059
6 Stretch 3 4 1.38685 -0.00274
7 Stretch 3 7 1.07917 0.00092
8 Stretch 4 5 1.38746 -0.00060
9 Stretch 4 13 1.35225 -0.00235
10 Stretch 5 6 1.38423 -0.00057
11 Stretch 5 8 1.08142 0.00080
12 Stretch 6 14 1.48005 -0.00062
13 Stretch 9 10 1.46018 0.00095
14 Stretch 9 11 1.38206 0.00281
15 Stretch 10 15 1.08906 0.00104
16 Stretch 10 16 1.08689 0.00062
17 Stretch 10 17 1.08782 0.00078
18 Stretch 11 20 1.22759 0.00075
19 Stretch 11 21 1.22158 0.00262
20 Stretch 12 23 1.21770 -0.00213
21 Stretch 12 24 1.22243 -0.00135
22 Stretch 13 22 0.96193 -0.00091
23 Stretch 14 18 1.22178 -0.00027
24 Stretch 14 19 1.22061 -0.00071
25 Bend 1 2 3 122.80214 -0.00036
26 Bend 1 2 12 121.78433 0.00020
27 Bend 1 6 5 123.01664 -0.00065
28 Bend 1 6 14 121.41977 0.00057
29 Bend 1 9 10 125.09990 0.00038
30 Bend 1 9 11 117.07084 0.00002
31 Bend 2 1 6 115.30487 -0.00049
32 Bend 2 1 9 122.40963 0.00025
33 Bend 2 3 4 119.51663 -0.00020
34 Bend 2 3 7 119.73443 -0.00015
35 Bend 2 12 23 118.69758 0.00023
36 Bend 2 12 24 116.60410 0.00083
37 Bend 3 2 12 115.40639 0.00017
38 Bend 3 4 5 119.92711 0.00163
39 Bend 3 4 13 117.06055 -0.00099
40 Bend 4 3 7 120.74853 0.00035
41 Bend 4 5 6 119.37846 0.00007
42 Bend 4 5 8 122.09891 0.00039
43 Bend 4 13 22 110.52631 -0.00085
44 Bend 5 4 13 123.01198 -0.00064
45 Bend 5 6 14 115.53246 0.00007
46 Bend 6 1 9 122.25888 0.00023
47 Bend 6 5 8 118.51973 -0.00046
48 Bend 6 14 18 116.60770 -0.00021
49 Bend 6 14 19 117.92305 0.00002
50 Bend 9 10 15 109.60183 -0.00059
51 Bend 9 10 16 107.27010 0.00005
52 Bend 9 10 17 110.32272 -0.00017
53 Bend 9 11 20 116.67344 -0.00011
54 Bend 9 11 21 116.39228 0.00001
55 Bend 10 9 11 117.75549 -0.00043
56 Bend 15 10 16 110.13978 0.00038
57 Bend 15 10 17 110.10707 0.00024
58 Bend 16 10 17 109.35546 0.00009
59 Bend 18 14 19 125.44514 0.00020
60 Bend 20 11 21 126.93386 0.00010
61 Bend 23 12 24 124.69637 -0.00106
62 Torsion 1 2 3 4 2.08402 0.00002
63 Torsion 1 2 3 7 -178.14803 0.00008
64 Torsion 1 2 12 23 -19.94920 0.00020
65 Torsion 1 2 12 24 160.53505 0.00032
66 Torsion 1 6 5 4 2.19805 0.00002
67 Torsion 1 6 5 8 -177.19584 0.00009
68 Torsion 1 6 14 18 147.08427 0.00000
69 Torsion 1 6 14 19 -34.60400 0.00001
70 Torsion 1 9 10 15 122.94732 0.00049
71 Torsion 1 9 10 16 3.37880 0.00033
72 Torsion 1 9 10 17 -115.65054 0.00029
73 Torsion 1 9 11 20 1.17179 0.00007
74 Torsion 1 9 11 21 -179.04734 -0.00015
75 Torsion 2 1 6 5 -1.62442 -0.00004
76 Torsion 2 1 6 14 -179.50331 0.00017
77 Torsion 2 1 9 10 -91.58982 -0.00071
78 Torsion 2 1 9 11 91.61440 -0.00015
79 Torsion 2 3 4 5 -1.49795 -0.00007
80 Torsion 2 3 4 13 178.71437 -0.00006
81 Torsion 3 2 1 6 -0.53940 0.00004
82 Torsion 3 2 1 9 -178.70095 0.00024
83 Torsion 3 2 12 23 160.99795 0.00027
84 Torsion 3 2 12 24 -18.51781 0.00040
85 Torsion 3 4 5 6 -0.56338 0.00003
86 Torsion 3 4 5 8 178.80796 -0.00004
87 Torsion 3 4 13 22 -177.82085 0.00005
88 Torsion 4 3 2 12 -178.87382 -0.00005
89 Torsion 4 5 6 14 -179.80790 -0.00016
90 Torsion 5 4 3 7 178.73651 -0.00013
91 Torsion 5 4 13 22 2.39859 0.00005
92 Torsion 5 6 1 9 176.54019 -0.00023
93 Torsion 5 6 14 18 -30.94472 0.00020
94 Torsion 5 6 14 19 147.36701 0.00022
95 Torsion 6 1 2 12 -179.52155 0.00012
96 Torsion 6 1 9 10 90.37564 -0.00048
97 Torsion 6 1 9 11 -86.42013 0.00007
98 Torsion 6 5 4 13 179.21114 0.00002
99 Torsion 7 3 2 12 0.89413 0.00001
100 Torsion 7 3 4 13 -1.05117 -0.00012
101 Torsion 8 5 4 13 -1.41752 -0.00005
102 Torsion 8 5 6 14 0.79821 -0.00009
103 Torsion 9 1 2 12 2.31690 0.00031
104 Torsion 9 1 6 14 -1.33870 -0.00003
105 Torsion 10 9 11 20 -175.86605 0.00056
106 Torsion 10 9 11 21 3.91481 0.00034
107 Torsion 11 9 10 15 -60.27684 -0.00005
108 Torsion 11 9 10 16 -179.84536 -0.00021
109 Torsion 11 9 10 17 61.12530 -0.00026
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.29272E-07
Largest S eigenvalue : 5.70861E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.29D-07 4.76D-07 5.63D-07 1.97D-06 3.79D-06 5.71D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 4696.9
Time prior to 1st pass: 4696.9
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9298698131 -2.44D+03 3.34D-04 6.84D-03 4722.1
d= 0,ls=0.0,diis 2 -1015.9308358011 -9.66D-04 5.20D-05 1.85D-04 4743.7
d= 0,ls=0.0,diis 3 -1015.9307835385 5.23D-05 3.77D-05 8.13D-04 4765.2
d= 0,ls=0.0,diis 4 -1015.9308567502 -7.32D-05 8.93D-06 2.72D-05 4786.8
d= 0,ls=0.0,diis 5 -1015.9308585613 -1.81D-06 4.74D-06 8.49D-06 4808.4
d= 0,ls=0.0,diis 6 -1015.9308593371 -7.76D-07 1.84D-06 1.38D-06 4829.9
Total DFT energy = -1015.930859337100
One electron energy = -4215.805797965315
Coulomb energy = 1903.955124127550
Exchange-Corr. energy = -127.867932172323
Nuclear repulsion energy = 1423.787746672989
Numeric. integr. density = 132.000025109631
Total iterative time = 133.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023485D+01
MO Center= -3.2D-01, 2.4D+00, -1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565249 10 C s 225 0.452890 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274951D+00
MO Center= 2.5D+00, -3.5D-02, -9.7D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.387544 14 N s 433 0.265948 19 O s
404 0.263235 18 O s 349 0.172689 14 N s
437 0.156885 19 O s 408 0.152401 18 O s
Vector 20 Occ=2.000000D+00 E=-1.271210D+00
MO Center= -2.7D+00, 2.5D-01, 6.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.387786 12 N s 530 0.266761 23 O s
559 0.260943 24 O s 291 0.161515 12 N s
534 0.158222 23 O s 563 0.150054 24 O s
Vector 21 Occ=2.000000D+00 E=-1.261072D+00
MO Center= 4.7D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401217 11 N s 491 0.249938 21 O s
462 0.239204 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129988D+00
MO Center= -3.2D-01, -3.9D+00, -3.6D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504632 13 O s 320 0.350023 13 O s
312 -0.171366 13 O s
Vector 23 Occ=2.000000D+00 E=-1.102096D+00
MO Center= 2.6D+00, -2.9D-02, -1.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.356225 18 O s 433 -0.354467 19 O s
408 0.247803 18 O s 437 -0.248546 19 O s
347 -0.171264 14 N py
Vector 24 Occ=2.000000D+00 E=-1.097873D+00
MO Center= -2.8D+00, 2.5D-01, 6.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.356018 24 O s 530 -0.351813 23 O s
534 -0.256813 23 O s 563 0.253751 24 O s
289 -0.172374 12 N py
Vector 25 Occ=2.000000D+00 E=-1.079342D+00
MO Center= 5.6D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350668 21 O s 462 -0.347019 20 O s
466 -0.257614 20 O s 495 0.254360 21 O s
260 0.203236 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015330D+00
MO Center= 5.6D-02, 1.2D+00, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400637 9 N s 204 0.249037 9 N s
6 0.178559 1 C s 208 -0.151115 9 N s
Vector 27 Occ=2.000000D+00 E=-9.411529D-01
MO Center= -1.1D-01, -8.4D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221103 6 C s 35 0.210098 2 C s
122 0.186930 5 C s 64 0.179946 3 C s
200 -0.153866 9 N s
Vector 28 Occ=2.000000D+00 E=-8.759492D-01
MO Center= -1.7D-01, -7.6D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262138 2 C s 151 -0.256739 6 C s
64 0.170413 3 C s 353 0.163036 14 N s
295 -0.157228 12 N s 122 -0.153789 5 C s
Vector 29 Occ=2.000000D+00 E=-8.347288D-01
MO Center= -2.2D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278063 4 C s 6 -0.181163 1 C s
122 0.174752 5 C s 64 0.164475 3 C s
Vector 30 Occ=2.000000D+00 E=-7.732112D-01
MO Center= -1.2D-02, 7.1D-01, -1.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.201610 1 C s 258 -0.182767 11 N s
Vector 31 Occ=2.000000D+00 E=-7.694804D-01
MO Center= -2.1D-01, 1.4D+00, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.340971 10 C s 6 -0.160563 1 C s
Vector 32 Occ=2.000000D+00 E=-7.560195D-01
MO Center= -5.3D-02, -1.5D+00, -3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.283371 5 C s 64 -0.257053 3 C s
345 -0.154472 14 N s
Vector 33 Occ=2.000000D+00 E=-6.988949D-01
MO Center= -4.4D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.216332 4 C s 318 0.154113 13 O py
Vector 34 Occ=2.000000D+00 E=-6.501758D-01
MO Center= -2.3D-01, -6.4D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.160336 12 N s
Vector 35 Occ=2.000000D+00 E=-6.375638D-01
MO Center= 3.6D-01, -3.1D-01, -3.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.220731 14 N s 437 -0.175758 19 O s
408 -0.173279 18 O s 433 -0.168391 19 O s
404 -0.166678 18 O s
Vector 36 Occ=2.000000D+00 E=-6.182014D-01
MO Center= -1.8D-01, -9.8D-01, -2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.171776 1 C py 563 0.158927 24 O s
287 -0.151180 12 N s
Vector 37 Occ=2.000000D+00 E=-5.957348D-01
MO Center= -3.0D-02, -4.1D-01, -1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.230917 9 N s 266 -0.172884 11 N s
534 -0.168948 23 O s 348 -0.153872 14 N pz
Vector 38 Occ=2.000000D+00 E=-5.863215D-01
MO Center= 5.0D-01, 1.5D+00, 1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.320287 9 N s 466 -0.262818 20 O s
462 -0.238610 20 O s 258 0.235628 11 N s
495 -0.228375 21 O s 266 -0.222625 11 N s
491 -0.205695 21 O s 262 0.157712 11 N s
464 0.150162 20 O py
Vector 39 Occ=2.000000D+00 E=-5.787425D-01
MO Center= 1.7D-01, -4.1D-02, -5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.161821 14 N s 346 0.155510 14 N px
Vector 40 Occ=2.000000D+00 E=-5.734342D-01
MO Center= -1.6D+00, -9.9D-02, 2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.273386 12 N pz 286 0.179990 12 N pz
294 0.165153 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.665449D-01
MO Center= 8.9D-01, 6.5D-01, 7.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.194976 14 N pz 259 -0.190087 11 N px
Vector 42 Occ=2.000000D+00 E=-5.664829D-01
MO Center= 1.2D+00, 2.6D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
408 0.186632 18 O s 259 -0.178095 11 N px
404 0.154251 18 O s 348 -0.151699 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.575907D-01
MO Center= -1.7D+00, -7.7D-01, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.236732 24 O s 559 0.199520 24 O s
288 0.185981 12 N px 560 -0.156418 24 O px
Vector 44 Occ=2.000000D+00 E=-5.533348D-01
MO Center= -3.2D-02, 1.7D+00, 2.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.182723 21 O s 260 -0.154573 11 N py
491 0.153449 21 O s
Vector 45 Occ=2.000000D+00 E=-5.497210D-01
MO Center= 8.0D-01, -1.9D-02, -4.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.198642 14 N py 437 -0.189546 19 O s
408 0.163988 18 O s 534 -0.152812 23 O s
Vector 46 Occ=2.000000D+00 E=-5.324319D-01
MO Center= -1.1D-01, -3.3D-01, 1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.162717 11 N s
Vector 47 Occ=2.000000D+00 E=-5.151732D-01
MO Center= -2.0D-01, 6.3D-01, 6.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.176423 20 O s 495 -0.173810 21 O s
260 0.157525 11 N py 493 -0.151280 21 O py
Vector 48 Occ=2.000000D+00 E=-4.857526D-01
MO Center= -5.2D-01, -3.5D-01, -2.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155605 3 C py
Vector 49 Occ=2.000000D+00 E=-4.805810D-01
MO Center= -3.1D-01, -2.5D+00, -3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.232939 1 C py 319 -0.231405 13 O pz
101 0.221677 4 C s 96 -0.200503 4 C pz
266 -0.201497 11 N s 323 -0.201230 13 O pz
315 -0.157648 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.706004D-01
MO Center= -4.9D-02, -1.2D+00, -3.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.140799 3 C px 186 0.130154 8 H s
Vector 51 Occ=2.000000D+00 E=-4.558008D-01
MO Center= -2.3D-01, 1.3D+00, -7.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.223083 10 C px 370 -0.159697 15 H s
226 0.158164 10 C px
Vector 52 Occ=2.000000D+00 E=-4.442006D-01
MO Center= -3.1D-01, 1.9D+00, -1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.223945 16 H s 231 -0.220131 10 C py
266 -0.191288 11 N s 227 -0.157569 10 C py
379 0.153883 16 H s
Vector 53 Occ=2.000000D+00 E=-4.358490D-01
MO Center= -4.0D-01, -3.2D+00, -3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.252291 13 O px 320 -0.221036 13 O s
321 0.198109 13 O px 313 0.176783 13 O px
94 -0.165362 4 C px 98 -0.162933 4 C px
Vector 54 Occ=2.000000D+00 E=-4.137718D-01
MO Center= -1.9D-01, -1.3D+00, -3.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.282568 11 N s 16 -0.246523 1 C py
101 -0.236115 4 C s 319 -0.227954 13 O pz
323 -0.202736 13 O pz 9 0.161750 1 C pz
154 0.159276 6 C pz 315 -0.155692 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.600159D-01
MO Center= 5.5D-01, -4.5D-01, -2.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.198480 18 O py 405 0.189024 18 O px
410 0.184392 18 O py 409 0.169944 18 O px
Vector 56 Occ=2.000000D+00 E=-3.569423D-01
MO Center= 2.0D+00, 1.7D-01, -8.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.334838 1 C py 436 0.261835 19 O pz
407 -0.256439 18 O pz 440 0.241715 19 O pz
101 0.230419 4 C s 411 -0.230734 18 O pz
160 -0.203773 6 C px 353 0.181751 14 N s
432 0.180275 19 O pz 208 -0.178964 9 N s
Vector 57 Occ=2.000000D+00 E=-3.543869D-01
MO Center= -1.8D+00, 4.5D-01, 4.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.250042 23 O pz 537 0.229970 23 O pz
531 -0.179575 23 O px 529 0.172840 23 O pz
535 -0.169887 23 O px 562 -0.151511 24 O pz
Vector 58 Occ=2.000000D+00 E=-3.512839D-01
MO Center= -8.1D-02, 3.3D-01, -1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.204019 19 O px 438 0.190222 19 O px
160 -0.177295 6 C px 531 0.161633 23 O px
44 -0.160092 2 C px 562 -0.159198 24 O pz
535 0.152662 23 O px
Vector 59 Occ=2.000000D+00 E=-3.501299D-01
MO Center= -5.6D-01, 1.8D-01, -1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.233401 19 O px 438 0.219874 19 O px
295 0.206193 12 N s 353 0.201323 14 N s
562 0.187955 24 O pz 566 0.171368 24 O pz
430 0.163321 19 O px 45 -0.152026 2 C py
Vector 60 Occ=2.000000D+00 E=-3.434738D-01
MO Center= 3.9D-01, 2.0D+00, 1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.403540 9 N s 494 0.270201 21 O pz
498 0.246197 21 O pz 16 -0.228570 1 C py
465 0.206781 20 O pz 101 -0.189073 4 C s
490 0.189528 21 O pz 469 0.178913 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.352451D-01
MO Center= -9.3D-01, 4.5D-02, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.246528 24 O py 565 0.222793 24 O py
531 0.185229 23 O px 535 0.174541 23 O px
557 0.171940 24 O py 406 -0.164080 18 O py
Vector 62 Occ=2.000000D+00 E=-3.276031D-01
MO Center= 1.8D-01, 1.8D+00, 1.4D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.270082 20 O px 492 -0.260761 21 O px
467 0.245620 20 O px 496 -0.235820 21 O px
459 0.185874 20 O px 488 -0.179469 21 O px
Vector 63 Occ=2.000000D+00 E=-3.231221D-01
MO Center= 4.2D-01, -4.5D-01, -2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.174984 9 N s 434 0.169384 19 O px
438 0.163607 19 O px 125 -0.151690 5 C pz
Vector 64 Occ=2.000000D+00 E=-3.176965D-01
MO Center= 2.9D-01, 6.4D-01, 9.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.229975 20 O py 266 -0.215411 11 N s
468 0.205077 20 O py 10 0.202491 1 C s
494 -0.203476 21 O pz 498 -0.191088 21 O pz
208 0.169177 9 N s 460 0.161599 20 O py
Vector 65 Occ=2.000000D+00 E=-2.933238D-01
MO Center= -9.8D-02, 1.2D+00, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.305733 9 N px 205 0.299837 9 N px
197 0.205972 9 N px 11 -0.150561 1 C px
Vector 66 Occ=2.000000D+00 E=-2.924197D-01
MO Center= 2.7D-02, -1.9D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.167466 1 C pz 319 0.161751 13 O pz
464 0.159326 20 O py 494 -0.158919 21 O pz
323 0.154979 13 O pz 498 -0.151514 21 O pz
Vector 67 Occ=0.000000D+00 E=-1.349633D-01
MO Center= -3.5D-01, -6.3D-01, -1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.199727 12 N pz 71 -0.196262 3 C pz
129 0.196817 5 C pz 290 0.176504 12 N pz
352 -0.174797 14 N pz 537 -0.164174 23 O pz
67 -0.162156 3 C pz 125 0.159015 5 C pz
348 -0.155778 14 N pz 566 -0.152064 24 O pz
Vector 68 Occ=0.000000D+00 E=-1.275289D-01
MO Center= 1.4D-01, -5.2D-02, -2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.235350 1 C pz 266 -0.231564 11 N s
16 0.228509 1 C py 352 -0.228225 14 N pz
101 0.210254 4 C s 294 -0.203670 12 N pz
348 -0.200013 14 N pz 411 0.179766 18 O pz
290 -0.178198 12 N pz 9 0.169861 1 C pz
Vector 69 Occ=0.000000D+00 E=-6.439281D-02
MO Center= 4.4D-01, 1.6D+00, 9.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.546360 14 N s 263 0.401864 11 N px
259 0.340557 11 N px 17 0.309362 1 C pz
295 -0.257539 12 N s 496 -0.246051 21 O px
467 -0.238983 20 O px 255 0.228024 11 N px
492 -0.210499 21 O px 463 -0.197773 20 O px
Vector 70 Occ=0.000000D+00 E=-6.005795D-02
MO Center= 2.2D-01, -7.1D-01, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.432740 11 N s 100 -0.334435 4 C pz
17 -0.325843 1 C pz 162 0.246223 6 C pz
158 0.242428 6 C pz 96 -0.233339 4 C pz
13 -0.217205 1 C pz 237 -0.192501 10 C s
352 -0.187156 14 N pz 16 0.185365 1 C py
Vector 71 Occ=0.000000D+00 E=-5.024845D-02
MO Center= -5.9D-01, -8.3D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.477091 6 C pz 133 -0.474556 5 C pz
42 -0.337551 2 C pz 46 -0.317868 2 C pz
129 -0.272019 5 C pz 158 0.272736 6 C pz
294 0.252177 12 N pz 160 0.222371 6 C px
38 -0.217905 2 C pz 290 0.215821 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.060354D-02
MO Center= 9.4D-01, -4.5D+00, -8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.233664 8 H s 518 1.066939 22 H s
131 -0.887440 5 C px 517 0.628737 22 H s
101 -0.624739 4 C s 160 0.591258 6 C px
295 -0.514193 12 N s 103 0.504244 4 C py
97 -0.433433 4 C s 178 0.423043 7 H s
Vector 73 Occ=0.000000D+00 E=-1.330813D-02
MO Center= -9.1D-01, 4.0D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.937484 10 C s 382 -2.306203 16 H s
208 -1.308784 9 N s 178 -1.174472 7 H s
353 1.140120 14 N s 233 1.122958 10 C s
160 -0.952317 6 C px 73 -0.932388 3 C px
44 0.869669 2 C px 74 -0.739060 3 C py
Vector 74 Occ=0.000000D+00 E= 2.357029D-03
MO Center= 6.8D-01, -1.8D+00, -9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.495044 8 H s 131 -2.843484 5 C px
16 -2.609956 1 C py 178 -2.483217 7 H s
73 -2.434698 3 C px 101 -1.987138 4 C s
237 -1.667591 10 C s 160 1.604384 6 C px
208 1.612302 9 N s 15 -1.572096 1 C px
Vector 75 Occ=0.000000D+00 E= 6.847401D-03
MO Center= -2.3D+00, -1.9D+00, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.084406 7 H s 73 2.858486 3 C px
72 -1.559180 3 C s 44 -1.531704 2 C px
15 1.428758 1 C px 101 -1.222455 4 C s
353 1.154184 14 N s 131 1.118393 5 C px
74 1.083025 3 C py 382 -1.013124 16 H s
Vector 76 Occ=0.000000D+00 E= 1.133322D-02
MO Center= 3.4D-01, 3.8D-01, -1.5D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.738848 10 C s 188 3.387502 8 H s
131 -2.669101 5 C px 160 2.496246 6 C px
353 -1.503342 14 N s 372 -1.417946 15 H s
392 -1.412839 17 H s 518 -1.376773 22 H s
103 -1.342077 4 C py 295 -1.304661 12 N s
Vector 77 Occ=0.000000D+00 E= 2.708432D-02
MO Center= 1.4D-01, 7.4D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.167610 16 H s 208 -2.492904 9 N s
295 2.430441 12 N s 17 2.169789 1 C pz
392 -1.783046 17 H s 160 -1.766461 6 C px
46 -1.585713 2 C pz 372 -1.520618 15 H s
269 -1.378276 11 N pz 211 -1.343585 9 N pz
Vector 78 Occ=0.000000D+00 E= 3.331423D-02
MO Center= -3.7D-01, 4.8D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.493924 2 C px 353 -2.973252 14 N s
160 2.924519 6 C px 295 2.796883 12 N s
392 2.422071 17 H s 178 1.638590 7 H s
372 -1.612366 15 H s 45 -1.585812 2 C py
188 -1.461157 8 H s 103 -1.095035 4 C py
Vector 79 Occ=0.000000D+00 E= 3.810072D-02
MO Center= -4.5D-01, -3.0D-01, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.219119 15 H s 162 1.510981 6 C pz
133 -1.498172 5 C pz 16 1.406917 1 C py
382 -1.303238 16 H s 392 -1.150315 17 H s
101 1.050100 4 C s 266 -1.010642 11 N s
208 -0.931826 9 N s 296 -0.865908 12 N px
Vector 80 Occ=0.000000D+00 E= 4.921702D-02
MO Center= -2.5D-01, 5.1D-01, -7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.590100 4 C py 237 3.518674 10 C s
44 -3.148447 2 C px 101 -2.778254 4 C s
132 -2.758128 5 C py 372 -2.714538 15 H s
16 -2.506442 1 C py 188 -2.169422 8 H s
15 1.973267 1 C px 392 1.980180 17 H s
Vector 81 Occ=0.000000D+00 E= 5.609728D-02
MO Center= 2.7D-01, -2.5D+00, -8.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.639432 6 C px 103 2.553255 4 C py
518 2.372453 22 H s 178 2.143402 7 H s
132 2.106989 5 C py 372 2.070550 15 H s
15 -1.991312 1 C px 324 1.966689 13 O s
392 -1.886581 17 H s 188 1.871354 8 H s
Vector 82 Occ=0.000000D+00 E= 6.065616D-02
MO Center= 2.2D-01, -5.0D-01, -9.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.024199 6 C px 16 -4.313132 1 C py
237 4.075123 10 C s 188 -3.233278 8 H s
353 -2.717814 14 N s 208 2.607493 9 N s
15 -2.432752 1 C px 392 -2.357781 17 H s
101 -2.263299 4 C s 178 -2.270194 7 H s
Vector 83 Occ=0.000000D+00 E= 6.776266D-02
MO Center= -8.3D-01, -1.1D+00, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 3.894960 12 N s 16 -3.537298 1 C py
237 3.285629 10 C s 103 -3.131169 4 C py
266 2.673896 11 N s 46 -2.567755 2 C pz
44 2.416358 2 C px 101 -2.373376 4 C s
162 -2.146900 6 C pz 45 -2.127495 2 C py
Vector 84 Occ=0.000000D+00 E= 6.939046D-02
MO Center= 1.1D-01, -1.3D+00, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.801620 1 C py 132 2.477937 5 C py
353 2.094398 14 N s 101 1.988197 4 C s
295 -1.935877 12 N s 372 -1.665969 15 H s
46 1.612763 2 C pz 162 1.594689 6 C pz
75 -1.571013 3 C pz 382 1.493581 16 H s
Vector 85 Occ=0.000000D+00 E= 7.465167D-02
MO Center= 1.5D-01, -8.4D-01, -6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.503085 5 C py 188 3.429221 8 H s
295 -2.712726 12 N s 266 -2.574459 11 N s
382 -2.485690 16 H s 44 -2.326671 2 C px
392 2.206028 17 H s 161 -2.160486 6 C py
178 -1.983565 7 H s 17 1.935689 1 C pz
Vector 86 Occ=0.000000D+00 E= 8.244923D-02
MO Center= 8.1D-02, -2.7D-01, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.231967 1 C py 160 -4.489564 6 C px
101 4.195415 4 C s 208 -3.464143 9 N s
103 2.977793 4 C py 210 2.548277 9 N py
132 2.396790 5 C py 353 2.144639 14 N s
162 2.081046 6 C pz 73 -1.973775 3 C px
Vector 87 Occ=0.000000D+00 E= 8.849936D-02
MO Center= -1.2D-01, -1.1D+00, -6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.540820 10 C s 16 -5.038140 1 C py
208 -4.016324 9 N s 101 -3.901200 4 C s
266 3.270231 11 N s 104 2.683371 4 C pz
178 -1.848054 7 H s 239 -1.760825 10 C py
269 -1.748877 11 N pz 161 -1.736974 6 C py
Vector 88 Occ=0.000000D+00 E= 8.950395D-02
MO Center= -9.4D-01, -1.5D+00, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.455345 14 N s 295 -4.977924 12 N s
567 3.467921 24 O s 162 3.399380 6 C pz
16 -2.884291 1 C py 102 -2.893434 4 C px
103 -2.844581 4 C py 17 -2.437384 1 C pz
160 -2.378114 6 C px 237 2.372166 10 C s
Vector 89 Occ=0.000000D+00 E= 9.424230D-02
MO Center= 3.2D-01, -5.3D-01, -7.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.911345 1 C py 208 -7.239907 9 N s
188 -7.049015 8 H s 101 6.592602 4 C s
266 -6.144917 11 N s 103 5.975244 4 C py
131 5.726111 5 C px 353 -4.398894 14 N s
382 -3.789763 16 H s 161 3.628289 6 C py
Vector 90 Occ=0.000000D+00 E= 9.898467D-02
MO Center= -8.6D-01, -7.7D-01, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.762805 10 C s 16 -6.528732 1 C py
15 -6.269997 1 C px 73 -6.006069 3 C px
178 -5.656243 7 H s 131 -5.591757 5 C px
74 -4.849381 3 C py 101 -4.692823 4 C s
160 4.551820 6 C px 188 4.300656 8 H s
Vector 91 Occ=0.000000D+00 E= 1.049479D-01
MO Center= 7.6D-02, -3.5D-01, -7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.127986 14 N s 237 4.334538 10 C s
412 -4.168493 18 O s 295 -3.692158 12 N s
392 -2.592293 17 H s 46 2.356190 2 C pz
238 2.332123 10 C px 160 -2.213093 6 C px
131 1.881028 5 C px 372 1.802852 15 H s
Vector 92 Occ=0.000000D+00 E= 1.067498D-01
MO Center= 4.9D-01, -6.5D-01, -6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.607285 5 C px 73 5.169885 3 C px
188 -4.525102 8 H s 178 3.918417 7 H s
266 3.295163 11 N s 295 2.997131 12 N s
102 -2.960345 4 C px 412 2.970713 18 O s
268 -2.533223 11 N py 161 -2.488704 6 C py
Vector 93 Occ=0.000000D+00 E= 1.100992D-01
MO Center= -1.2D+00, -1.8D-01, -7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.799385 10 C s 16 7.389016 1 C py
101 5.458886 4 C s 178 5.260377 7 H s
74 5.121556 3 C py 266 -4.716501 11 N s
73 4.285643 3 C px 295 4.296172 12 N s
211 4.196323 9 N pz 103 -3.428007 4 C py
Vector 94 Occ=0.000000D+00 E= 1.143214D-01
MO Center= -4.3D-01, -3.7D-01, 3.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.338642 4 C s 266 -5.810603 11 N s
16 4.881367 1 C py 160 -4.831548 6 C px
14 4.691964 1 C s 131 4.603873 5 C px
178 -4.333327 7 H s 208 4.252730 9 N s
268 4.154606 11 N py 72 3.728220 3 C s
Vector 95 Occ=0.000000D+00 E= 1.177346D-01
MO Center= -1.2D-01, 5.3D-01, -8.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.554553 10 C s 295 -5.014090 12 N s
131 -4.243790 5 C px 188 3.600865 8 H s
392 -3.050203 17 H s 44 -2.793602 2 C px
210 -2.571509 9 N py 101 -2.462722 4 C s
211 2.405287 9 N pz 103 2.391292 4 C py
Vector 96 Occ=0.000000D+00 E= 1.253670D-01
MO Center= 4.6D-01, -1.0D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.736632 11 N py 470 5.136218 20 O s
353 4.446031 14 N s 499 -3.954531 21 O s
15 3.040099 1 C px 266 -2.877643 11 N s
297 2.426635 12 N py 44 -2.356227 2 C px
160 -2.288087 6 C px 538 -2.110077 23 O s
Vector 97 Occ=0.000000D+00 E= 1.295858D-01
MO Center= -2.3D-01, 1.5D+00, -7.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.410251 11 N s 208 -11.603551 9 N s
237 7.124312 10 C s 382 6.578808 16 H s
17 5.040867 1 C pz 211 -4.910270 9 N pz
269 -4.866292 11 N pz 372 -4.391794 15 H s
392 -4.157509 17 H s 162 -3.816772 6 C pz
Vector 98 Occ=0.000000D+00 E= 1.359449D-01
MO Center= -3.1D-02, 9.2D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.420197 1 C py 101 19.143532 4 C s
266 -11.750867 11 N s 160 -9.968064 6 C px
237 -9.301593 10 C s 132 7.018952 5 C py
72 6.286964 3 C s 46 -6.066730 2 C pz
43 -5.940853 2 C s 74 5.875527 3 C py
Vector 99 Occ=0.000000D+00 E= 1.365505D-01
MO Center= -6.4D-01, -2.0D-01, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.417226 6 C pz 238 4.672503 10 C px
392 -4.466537 17 H s 208 -4.415749 9 N s
372 4.276234 15 H s 133 -4.222572 5 C pz
178 -3.793660 7 H s 104 3.251121 4 C pz
266 3.126789 11 N s 17 -2.925912 1 C pz
Vector 100 Occ=0.000000D+00 E= 1.387041D-01
MO Center= -7.2D-01, -7.3D-01, -9.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.821090 2 C px 16 8.302551 1 C py
101 7.641458 4 C s 15 -7.534480 1 C px
132 6.316824 5 C py 73 -6.223241 3 C px
567 -6.005980 24 O s 266 -5.558621 11 N s
295 5.239705 12 N s 296 -4.503789 12 N px
Vector 101 Occ=0.000000D+00 E= 1.442279D-01
MO Center= -4.6D-01, 4.7D-01, -3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.656033 1 C py 208 -11.400080 9 N s
160 -10.428441 6 C px 101 10.251643 4 C s
237 -8.720973 10 C s 353 7.791938 14 N s
15 6.237976 1 C px 162 6.170544 6 C pz
74 5.404747 3 C py 46 5.329323 2 C pz
Vector 102 Occ=0.000000D+00 E= 1.485750D-01
MO Center= -1.6D-01, 7.0D-02, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.046771 1 C py 101 10.497783 4 C s
44 9.245671 2 C px 132 7.713738 5 C py
237 -7.690867 10 C s 15 -6.776224 1 C px
208 -6.147659 9 N s 295 5.576356 12 N s
73 -5.526203 3 C px 102 5.405347 4 C px
Vector 103 Occ=0.000000D+00 E= 1.532260D-01
MO Center= -4.0D-01, -4.2D-01, 8.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -5.472892 5 C px 160 5.485490 6 C px
15 -5.172448 1 C px 353 -5.156487 14 N s
188 4.536592 8 H s 567 -4.141490 24 O s
44 4.025559 2 C px 296 -3.717922 12 N px
46 3.333800 2 C pz 16 -3.252438 1 C py
Vector 104 Occ=0.000000D+00 E= 1.561488D-01
MO Center= 6.1D-01, 2.1D-01, -8.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.417177 14 N s 266 9.770134 11 N s
208 -7.199655 9 N s 237 -6.092032 10 C s
499 -5.040492 21 O s 160 -4.917239 6 C px
470 4.493245 20 O s 103 4.338148 4 C py
269 -4.141039 11 N pz 74 -3.872307 3 C py
Vector 105 Occ=0.000000D+00 E= 1.610121D-01
MO Center= 4.6D-01, 8.1D-01, -8.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.774643 14 N s 295 -7.039491 12 N s
45 6.379982 2 C py 441 -6.041189 19 O s
392 -5.428587 17 H s 44 -5.132939 2 C px
16 -4.574116 1 C py 101 -4.317466 4 C s
266 3.948077 11 N s 132 -3.899116 5 C py
Vector 106 Occ=0.000000D+00 E= 1.670200D-01
MO Center= -7.0D-01, 3.8D-01, -4.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.625235 12 N s 16 -9.937064 1 C py
266 9.478974 11 N s 101 -9.233487 4 C s
74 -7.237275 3 C py 132 -5.766587 5 C py
103 5.412593 4 C py 567 -4.553681 24 O s
237 3.991516 10 C s 44 3.925979 2 C px
Vector 107 Occ=0.000000D+00 E= 1.718735D-01
MO Center= 4.1D-01, -3.9D-02, -3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.242522 14 N s 266 -8.143505 11 N s
103 6.920990 4 C py 412 -6.622458 18 O s
208 5.845598 9 N s 237 5.384731 10 C s
46 5.282785 2 C pz 160 -5.286509 6 C px
188 -4.226453 8 H s 470 -3.830656 20 O s
Vector 108 Occ=0.000000D+00 E= 1.751294D-01
MO Center= -4.4D-01, -4.2D-02, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.279928 6 C px 353 -12.622356 14 N s
208 8.954326 9 N s 16 -7.331840 1 C py
17 -5.580235 1 C pz 101 -5.591625 4 C s
237 5.170833 10 C s 441 4.746646 19 O s
46 4.540395 2 C pz 15 -4.163465 1 C px
Vector 109 Occ=0.000000D+00 E= 1.788474D-01
MO Center= -2.6D-01, -1.2D+00, -5.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.432969 12 N s 16 10.083923 1 C py
44 9.859571 2 C px 17 8.967225 1 C pz
74 8.887050 3 C py 208 -8.715684 9 N s
45 -8.567366 2 C py 46 -8.494511 2 C pz
101 7.209222 4 C s 162 -7.037660 6 C pz
Vector 110 Occ=0.000000D+00 E= 1.815215D-01
MO Center= 4.6D-02, -4.7D-01, -3.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.067360 1 C py 266 -12.530101 11 N s
101 12.370916 4 C s 103 6.547053 4 C py
46 -6.328544 2 C pz 72 6.211059 3 C s
237 -5.916892 10 C s 538 -5.929973 23 O s
131 5.676017 5 C px 295 5.620786 12 N s
Vector 111 Occ=0.000000D+00 E= 1.859631D-01
MO Center= -3.9D-01, -3.1D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.839755 12 N s 208 12.452277 9 N s
44 10.248517 2 C px 17 -8.816229 1 C pz
162 8.151545 6 C pz 441 -7.408738 19 O s
15 -7.333151 1 C px 355 7.198926 14 N py
45 -6.661740 2 C py 266 -5.054971 11 N s
Vector 112 Occ=0.000000D+00 E= 1.869601D-01
MO Center= -1.5D-01, -1.0D+00, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.736500 12 N s 44 13.886174 2 C px
160 13.744805 6 C px 353 -11.629778 14 N s
15 -8.695812 1 C px 162 -7.078401 6 C pz
567 -6.198628 24 O s 103 5.589137 4 C py
132 -5.519962 5 C py 161 5.539288 6 C py
Vector 113 Occ=0.000000D+00 E= 1.957295D-01
MO Center= -2.6D-01, 5.2D-01, -8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.921467 11 N s 237 15.914425 10 C s
16 -14.759494 1 C py 101 -13.670349 4 C s
208 -10.828834 9 N s 132 -5.580987 5 C py
268 -5.563195 11 N py 14 -4.745972 1 C s
239 -4.423885 10 C py 162 -4.246895 6 C pz
Vector 114 Occ=0.000000D+00 E= 2.105789D-01
MO Center= 8.3D-02, 3.1D-02, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.816644 1 C py 101 7.766365 4 C s
208 -6.974205 9 N s 237 -4.730086 10 C s
74 4.023937 3 C py 132 4.043331 5 C py
160 -3.628319 6 C px 382 -3.099122 16 H s
355 -3.001894 14 N py 392 2.748231 17 H s
Vector 115 Occ=0.000000D+00 E= 2.116225D-01
MO Center= -5.2D-01, -2.7D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.289499 1 C py 101 14.164165 4 C s
295 -9.613298 12 N s 266 -9.564825 11 N s
237 -8.962303 10 C s 132 6.499212 5 C py
160 -6.310368 6 C px 268 6.309731 11 N py
208 -5.453663 9 N s 567 5.075960 24 O s
Vector 116 Occ=0.000000D+00 E= 2.124117D-01
MO Center= 4.4D-01, -6.9D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 18.811977 14 N s 160 -12.080485 6 C px
16 -11.096310 1 C py 101 -9.129182 4 C s
412 -6.529102 18 O s 266 5.934007 11 N s
72 -5.773968 3 C s 15 5.418213 1 C px
132 -4.817387 5 C py 103 -4.317658 4 C py
Vector 117 Occ=0.000000D+00 E= 2.211381D-01
MO Center= 8.4D-01, -3.4D-01, -2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.534376 5 C px 46 -6.387927 2 C pz
44 6.322497 2 C px 295 6.124282 12 N s
188 -6.043552 8 H s 17 5.297698 1 C pz
16 4.944440 1 C py 161 -3.917665 6 C py
101 3.648486 4 C s 15 -3.103934 1 C px
Vector 118 Occ=0.000000D+00 E= 2.235291D-01
MO Center= 1.1D-01, -1.2D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 9.852288 12 N s 45 -6.586666 2 C py
538 -6.553147 23 O s 297 5.695923 12 N py
353 5.225532 14 N s 44 5.116562 2 C px
73 -5.102845 3 C px 162 4.734914 6 C pz
441 -4.477885 19 O s 74 4.398379 3 C py
Vector 119 Occ=0.000000D+00 E= 2.294509D-01
MO Center= -2.4D-02, -1.3D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.369341 1 C py 266 -12.415355 11 N s
17 -12.304706 1 C pz 101 12.310079 4 C s
44 10.330583 2 C px 15 -8.885807 1 C px
162 8.196317 6 C pz 159 -7.596799 6 C s
46 7.400864 2 C pz 295 5.572722 12 N s
Vector 120 Occ=0.000000D+00 E= 2.303391D-01
MO Center= -3.5D-01, -1.2D-01, -4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.819310 6 C px 353 -12.331478 14 N s
237 -8.614917 10 C s 15 -7.847857 1 C px
161 6.709952 6 C py 44 5.946933 2 C px
412 5.334529 18 O s 16 5.206910 1 C py
470 4.283817 20 O s 178 4.224665 7 H s
Vector 121 Occ=0.000000D+00 E= 2.381777D-01
MO Center= -3.3D-01, 2.3D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.575212 1 C py 101 12.184503 4 C s
160 -10.691867 6 C px 353 7.329720 14 N s
266 -6.944701 11 N s 43 -6.391805 2 C s
131 5.901939 5 C px 132 5.709973 5 C py
237 -5.498486 10 C s 295 4.828455 12 N s
Vector 122 Occ=0.000000D+00 E= 2.445147D-01
MO Center= -3.4D-01, -1.6D+00, -6.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.938286 1 C py 132 6.564635 5 C py
103 6.452026 4 C py 45 6.366855 2 C py
101 6.009364 4 C s 74 -5.145083 3 C py
237 -4.823825 10 C s 297 -4.788734 12 N py
208 -4.620400 9 N s 266 -4.179440 11 N s
Vector 123 Occ=0.000000D+00 E= 2.482694D-01
MO Center= -8.8D-01, 4.0D-01, 5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.808872 1 C px 44 -11.590945 2 C px
160 -7.587322 6 C px 237 -6.219478 10 C s
45 6.009277 2 C py 161 5.749964 6 C py
73 5.530275 3 C px 295 -5.513068 12 N s
296 4.863588 12 N px 159 4.652969 6 C s
Vector 124 Occ=0.000000D+00 E= 2.544927D-01
MO Center= -4.4D-01, -2.1D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.930433 12 N s 45 -8.327137 2 C py
17 -7.288776 1 C pz 297 7.134234 12 N py
538 -6.678211 23 O s 162 6.622798 6 C pz
103 -5.702155 4 C py 74 5.608647 3 C py
131 4.780366 5 C px 296 4.358813 12 N px
Vector 125 Occ=0.000000D+00 E= 2.579770D-01
MO Center= 4.7D-03, -3.7D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.041755 10 C s 16 -12.589336 1 C py
101 -11.334896 4 C s 131 -9.208823 5 C px
208 8.689355 9 N s 74 -7.547106 3 C py
103 6.140354 4 C py 160 5.514010 6 C px
72 -5.404819 3 C s 44 -5.112867 2 C px
Vector 126 Occ=0.000000D+00 E= 2.602129D-01
MO Center= -3.8D-02, -1.4D+00, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.708841 1 C py 101 23.986580 4 C s
266 -17.969419 11 N s 17 14.296077 1 C pz
132 14.018310 5 C py 74 11.293061 3 C py
208 -11.048670 9 N s 160 -9.233548 6 C px
46 -7.951191 2 C pz 43 -7.326287 2 C s
Vector 127 Occ=0.000000D+00 E= 2.645659D-01
MO Center= -4.7D-01, 6.3D-01, -6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 18.506639 10 C s 16 -9.534256 1 C py
101 -8.504447 4 C s 295 8.516368 12 N s
15 7.915660 1 C px 73 6.540832 3 C px
210 -6.000709 9 N py 14 -5.150949 1 C s
72 -5.016451 3 C s 155 -4.546612 6 C s
Vector 128 Occ=0.000000D+00 E= 2.720246D-01
MO Center= -3.1D-01, 2.4D-02, 5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 17.410482 1 C pz 46 -13.634992 2 C pz
208 -12.825682 9 N s 16 12.013014 1 C py
162 -10.334046 6 C pz 101 8.342350 4 C s
211 -6.912489 9 N pz 295 6.452900 12 N s
75 6.001218 3 C pz 44 5.487055 2 C px
Vector 129 Occ=0.000000D+00 E= 2.741542D-01
MO Center= 8.4D-02, 1.3D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.458774 9 N s 237 -12.180593 10 C s
17 10.802835 1 C pz 15 8.789966 1 C px
233 -7.863299 10 C s 266 -6.892300 11 N s
162 -6.473555 6 C pz 46 -6.337771 2 C pz
132 -6.297409 5 C py 161 6.115782 6 C py
Vector 130 Occ=0.000000D+00 E= 2.786311D-01
MO Center= 1.8D-01, -1.0D+00, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.028895 9 N s 266 -6.187755 11 N s
297 5.500420 12 N py 353 -4.908811 14 N s
499 4.794918 21 O s 15 4.642757 1 C px
44 -4.555468 2 C px 45 -4.397178 2 C py
74 4.255603 3 C py 104 4.149672 4 C pz
Vector 131 Occ=0.000000D+00 E= 2.841871D-01
MO Center= -6.9D-01, 5.0D-02, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.205971 9 N s 16 -19.834555 1 C py
101 -15.318414 4 C s 15 -9.658131 1 C px
160 7.099557 6 C px 266 6.835127 11 N s
131 -6.235949 5 C px 74 -5.881077 3 C py
43 5.255490 2 C s 72 -4.755434 3 C s
Vector 132 Occ=0.000000D+00 E= 2.881966D-01
MO Center= 7.1D-01, 1.9D-01, -7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 19.735471 14 N s 161 -13.982506 6 C py
208 12.760257 9 N s 15 -11.142849 1 C px
441 -8.987932 19 O s 101 -8.886230 4 C s
355 8.886523 14 N py 16 -8.833496 1 C py
295 -8.467167 12 N s 354 -7.176169 14 N px
Vector 133 Occ=0.000000D+00 E= 2.937491D-01
MO Center= -5.4D-01, -1.5D+00, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.449752 3 C px 131 11.396978 5 C px
15 9.573211 1 C px 160 -8.815963 6 C px
102 -7.986950 4 C px 178 6.628377 7 H s
44 -5.839477 2 C px 237 -5.826229 10 C s
295 4.426687 12 N s 268 -4.320378 11 N py
Vector 134 Occ=0.000000D+00 E= 2.960631D-01
MO Center= -6.6D-01, -8.4D-01, -2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.021146 1 C py 101 9.280231 4 C s
132 8.519186 5 C py 43 -8.106841 2 C s
160 -8.134560 6 C px 295 7.994398 12 N s
15 7.255669 1 C px 162 6.577309 6 C pz
266 -6.483219 11 N s 73 -5.729567 3 C px
Vector 135 Occ=0.000000D+00 E= 2.977295D-01
MO Center= 4.6D-01, -3.2D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.268643 9 N s 266 -13.521675 11 N s
131 -9.908491 5 C px 16 -8.958659 1 C py
188 7.538601 8 H s 103 -6.938448 4 C py
130 -5.834233 5 C s 269 5.560952 11 N pz
132 5.122897 5 C py 160 4.932754 6 C px
Vector 136 Occ=0.000000D+00 E= 3.040246D-01
MO Center= 6.0D-01, -1.1D+00, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 6.701238 13 O s 353 5.991121 14 N s
237 -5.500028 10 C s 15 -4.777360 1 C px
44 4.345329 2 C px 412 -4.302315 18 O s
355 -4.272492 14 N py 155 -4.000887 6 C s
211 3.138812 9 N pz 126 2.949603 5 C s
Vector 137 Occ=0.000000D+00 E= 3.110383D-01
MO Center= -8.8D-03, 5.7D-01, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.375764 9 N s 266 -15.252671 11 N s
16 -10.782293 1 C py 268 5.933047 11 N py
46 5.325686 2 C pz 353 -5.241862 14 N s
269 5.182005 11 N pz 44 -5.047802 2 C px
101 -4.625611 4 C s 295 -4.432037 12 N s
Vector 138 Occ=0.000000D+00 E= 3.150925D-01
MO Center= 7.0D-01, -1.9D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.345436 14 N s 16 9.063645 1 C py
74 8.343393 3 C py 101 7.895557 4 C s
45 -7.270130 2 C py 297 6.731355 12 N py
43 -5.458364 2 C s 15 5.430989 1 C px
355 -5.177091 14 N py 266 -5.113824 11 N s
Vector 139 Occ=0.000000D+00 E= 3.174149D-01
MO Center= -7.5D-02, 4.1D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.733437 1 C py 161 -8.475549 6 C py
132 8.229376 5 C py 295 7.457206 12 N s
43 -7.094775 2 C s 160 -6.125546 6 C px
17 -6.034699 1 C pz 101 5.704761 4 C s
470 -5.075179 20 O s 46 4.667336 2 C pz
Vector 140 Occ=0.000000D+00 E= 3.190368D-01
MO Center= 2.0D-01, 2.2D-01, -3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.708891 11 N s 211 -8.518091 9 N pz
15 7.581435 1 C px 73 7.464910 3 C px
295 7.386095 12 N s 101 -5.759925 4 C s
355 -5.651591 14 N py 296 5.491706 12 N px
44 -5.269326 2 C px 178 5.248942 7 H s
Vector 141 Occ=0.000000D+00 E= 3.225277D-01
MO Center= -3.7D-01, -1.2D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 13.671839 1 C px 160 -13.168361 6 C px
44 -9.913810 2 C px 16 8.697866 1 C py
101 8.669192 4 C s 237 -8.314530 10 C s
266 -7.876919 11 N s 354 7.355424 14 N px
45 7.305882 2 C py 296 6.913521 12 N px
Vector 142 Occ=0.000000D+00 E= 3.279791D-01
MO Center= -3.4D-01, 4.1D-01, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.032740 9 N s 266 -14.851041 11 N s
16 -8.671885 1 C py 295 8.266911 12 N s
160 7.522355 6 C px 132 -6.925112 5 C py
297 6.601305 12 N py 73 6.344761 3 C px
538 -6.235521 23 O s 269 6.037689 11 N pz
Vector 143 Occ=0.000000D+00 E= 3.325295D-01
MO Center= 2.3D-02, 1.2D+00, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 39.202938 11 N s 101 -21.830446 4 C s
16 -19.952814 1 C py 210 -14.188288 9 N py
211 -12.213314 9 N pz 14 -7.886328 1 C s
269 -7.815975 11 N pz 44 -7.459651 2 C px
297 6.509168 12 N py 72 -6.438716 3 C s
Vector 144 Occ=0.000000D+00 E= 3.337481D-01
MO Center= 8.3D-03, 6.1D-01, -9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.238941 1 C py 101 18.221204 4 C s
237 -16.364777 10 C s 266 -15.097503 11 N s
210 13.774355 9 N py 44 10.184220 2 C px
160 -8.343781 6 C px 353 7.823931 14 N s
208 -7.620868 9 N s 14 6.720861 1 C s
Vector 145 Occ=0.000000D+00 E= 3.450066D-01
MO Center= -4.0D-01, -2.9D-01, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.751973 9 N s 131 -6.018896 5 C px
210 -5.953286 9 N py 160 5.817830 6 C px
268 5.655039 11 N py 297 -5.031391 12 N py
237 4.997783 10 C s 74 -4.570462 3 C py
324 -4.559428 13 O s 353 4.433487 14 N s
Vector 146 Occ=0.000000D+00 E= 3.474793D-01
MO Center= -1.9D-01, -4.5D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 41.969567 1 C py 101 33.462734 4 C s
266 -30.331238 11 N s 160 -11.017473 6 C px
159 -10.779805 6 C s 237 -10.538082 10 C s
72 10.009273 3 C s 43 -9.446523 2 C s
211 9.264194 9 N pz 14 8.871847 1 C s
Vector 147 Occ=0.000000D+00 E= 3.520868D-01
MO Center= 3.9D-02, -3.5D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.320383 11 N s 353 12.197830 14 N s
15 -8.817459 1 C px 160 8.833617 6 C px
441 -8.339126 19 O s 355 6.943175 14 N py
324 6.766002 13 O s 354 -6.481932 14 N px
237 -6.328215 10 C s 101 -5.810902 4 C s
Vector 148 Occ=0.000000D+00 E= 3.531948D-01
MO Center= -1.9D-02, 3.5D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.650366 11 N s 45 -10.029587 2 C py
160 -9.563847 6 C px 101 -8.387795 4 C s
353 8.223980 14 N s 237 7.340169 10 C s
161 -7.076141 6 C py 14 -6.429872 1 C s
355 -5.672949 14 N py 412 -5.673456 18 O s
Vector 149 Occ=0.000000D+00 E= 3.586254D-01
MO Center= -6.6D-01, -2.1D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.140776 1 C py 237 -11.991362 10 C s
160 -11.644618 6 C px 101 11.039856 4 C s
208 -10.675965 9 N s 45 9.486557 2 C py
15 7.660794 1 C px 44 -7.485131 2 C px
103 7.058770 4 C py 209 5.740734 9 N px
Vector 150 Occ=0.000000D+00 E= 3.644109D-01
MO Center= -5.7D-01, 5.2D-01, -3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.253148 11 N s 208 -22.885850 9 N s
353 13.147506 14 N s 237 -11.198241 10 C s
211 -9.594478 9 N pz 210 -8.864794 9 N py
269 -6.368714 11 N pz 161 -5.894146 6 C py
14 -4.916892 1 C s 45 -4.789877 2 C py
Vector 151 Occ=0.000000D+00 E= 3.723874D-01
MO Center= 3.3D-01, 8.0D-01, 3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.660361 11 N s 268 -10.353320 11 N py
295 7.032975 12 N s 16 -6.688794 1 C py
208 -6.697542 9 N s 17 -5.597103 1 C pz
101 -5.514636 4 C s 45 -5.228889 2 C py
499 4.984738 21 O s 356 -4.834259 14 N pz
Vector 152 Occ=0.000000D+00 E= 3.734232D-01
MO Center= 6.5D-01, -1.5D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.251379 11 N s 16 -16.001843 1 C py
101 -14.655945 4 C s 103 -13.190815 4 C py
211 -12.295230 9 N pz 161 -12.018355 6 C py
208 -11.432165 9 N s 295 10.390032 12 N s
45 -9.696382 2 C py 14 -8.358143 1 C s
Vector 153 Occ=0.000000D+00 E= 3.800865D-01
MO Center= -1.6D-02, -3.7D-01, 2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.011688 1 C py 101 22.226084 4 C s
266 -17.091239 11 N s 103 12.163664 4 C py
237 -8.904941 10 C s 208 -8.831149 9 N s
45 8.489007 2 C py 72 8.139282 3 C s
14 8.015833 1 C s 296 -7.591774 12 N px
Vector 154 Occ=0.000000D+00 E= 3.838607D-01
MO Center= 4.2D-02, 1.2D+00, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 27.739737 9 N s 16 -13.298954 1 C py
103 -13.363615 4 C py 269 9.764177 11 N pz
499 -9.716724 21 O s 101 -8.458395 4 C s
297 8.449032 12 N py 567 7.560894 24 O s
161 -7.401077 6 C py 160 -7.153321 6 C px
Vector 155 Occ=0.000000D+00 E= 3.886657D-01
MO Center= 3.2D-01, 5.1D-01, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 50.667775 11 N s 101 -33.757263 4 C s
16 -31.262151 1 C py 237 15.618769 10 C s
44 -15.211896 2 C px 211 -14.609025 9 N pz
470 -13.049389 20 O s 268 -12.539879 11 N py
132 -12.428319 5 C py 72 -12.308408 3 C s
Vector 156 Occ=0.000000D+00 E= 3.981525D-01
MO Center= -1.4D-01, 7.6D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.529235 9 N s 16 -17.085010 1 C py
266 -16.620098 11 N s 17 -15.383248 1 C pz
295 14.238545 12 N s 211 12.251895 9 N pz
470 9.994722 20 O s 46 9.648739 2 C pz
237 -8.618064 10 C s 268 7.905890 11 N py
Vector 157 Occ=0.000000D+00 E= 3.998794D-01
MO Center= -5.6D-01, 2.7D-01, -3.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 23.447311 14 N s 295 20.933596 12 N s
44 19.984523 2 C px 567 -12.911624 24 O s
16 12.758110 1 C py 296 -11.165201 12 N px
101 10.597368 4 C s 159 -10.616795 6 C s
412 -9.752053 18 O s 15 -9.548436 1 C px
Vector 158 Occ=0.000000D+00 E= 4.088129D-01
MO Center= -1.3D-01, 5.1D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.999073 1 C py 295 25.658719 12 N s
101 22.709679 4 C s 208 -15.271708 9 N s
15 11.442251 1 C px 160 -11.447487 6 C px
353 -11.190951 14 N s 132 10.326091 5 C py
567 -10.225355 24 O s 74 10.052333 3 C py
Vector 159 Occ=0.000000D+00 E= 4.160099D-01
MO Center= 8.1D-01, 2.2D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.092228 14 N s 160 -19.829451 6 C px
266 -16.848614 11 N s 412 -14.732081 18 O s
15 12.906482 1 C px 354 10.912590 14 N px
210 10.116516 9 N py 208 8.004012 9 N s
44 -7.902445 2 C px 43 -7.784350 2 C s
Vector 160 Occ=0.000000D+00 E= 4.183277D-01
MO Center= -5.2D-02, 3.8D-02, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 37.776106 1 C py 101 32.312306 4 C s
208 -29.127972 9 N s 295 -19.651964 12 N s
160 -19.372069 6 C px 132 14.095784 5 C py
266 -13.632414 11 N s 237 -11.358239 10 C s
15 10.570862 1 C px 74 10.403296 3 C py
Vector 161 Occ=0.000000D+00 E= 4.268136D-01
MO Center= 3.3D-01, 1.4D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 18.032865 14 N s 208 11.655138 9 N s
266 -10.612473 11 N s 161 -10.006974 6 C py
17 -9.785590 1 C pz 211 9.208883 9 N pz
441 -8.953177 19 O s 237 8.379465 10 C s
160 -7.915411 6 C px 10 -7.525482 1 C s
Vector 162 Occ=0.000000D+00 E= 4.451374D-01
MO Center= -8.2D-01, -4.6D-02, 5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.429808 11 N s 15 11.392165 1 C px
160 -11.325984 6 C px 44 -9.663043 2 C px
297 -8.641465 12 N py 45 7.780588 2 C py
470 -7.014659 20 O s 208 -6.200805 9 N s
209 -6.218859 9 N px 567 -6.223809 24 O s
Vector 163 Occ=0.000000D+00 E= 4.473263D-01
MO Center= 2.0D-01, 3.3D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 15.263765 20 O s 237 -11.315084 10 C s
268 7.788849 11 N py 208 -7.290647 9 N s
567 6.418221 24 O s 499 -6.337142 21 O s
295 -6.101755 12 N s 211 -5.865380 9 N pz
353 -5.800366 14 N s 155 5.389305 6 C s
Vector 164 Occ=0.000000D+00 E= 4.533146D-01
MO Center= -7.0D-01, 6.4D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.032000 11 N s 499 -7.729577 21 O s
44 -7.123447 2 C px 103 5.608768 4 C py
208 -5.510888 9 N s 267 -5.323920 11 N px
268 4.864695 11 N py 538 -4.872983 23 O s
155 4.551573 6 C s 74 -4.319495 3 C py
Vector 165 Occ=0.000000D+00 E= 4.563094D-01
MO Center= -1.2D-01, -1.2D+00, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.667270 1 C py 101 17.776797 4 C s
266 -15.446855 11 N s 295 14.570281 12 N s
74 10.895966 3 C py 44 10.572340 2 C px
45 -8.649124 2 C py 132 7.687525 5 C py
441 7.709331 19 O s 159 -7.243724 6 C s
Vector 166 Occ=0.000000D+00 E= 4.625070D-01
MO Center= -3.0D-01, -7.0D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.513305 12 N s 266 15.123270 11 N s
441 -10.558805 19 O s 353 9.952746 14 N s
10 -8.436500 1 C s 538 -8.261605 23 O s
16 -8.146326 1 C py 355 7.938443 14 N py
68 -7.492731 3 C s 499 -7.446625 21 O s
Vector 167 Occ=0.000000D+00 E= 4.677967D-01
MO Center= -6.9D-01, -1.5D-01, 3.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 16.137327 23 O s 295 -13.962949 12 N s
160 -13.707763 6 C px 16 11.878442 1 C py
297 -10.326202 12 N py 210 9.209055 9 N py
353 8.683484 14 N s 101 8.258491 4 C s
45 7.708180 2 C py 208 -7.358480 9 N s
Vector 168 Occ=0.000000D+00 E= 4.755600D-01
MO Center= 3.9D-01, -3.2D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.421311 14 N s 160 -13.875234 6 C px
441 -10.796262 19 O s 16 9.272575 1 C py
101 8.448591 4 C s 266 -7.615038 11 N s
162 6.035142 6 C pz 39 5.864193 2 C s
538 -5.845546 23 O s 73 -5.730054 3 C px
Vector 169 Occ=0.000000D+00 E= 4.791810D-01
MO Center= 4.4D-01, 7.4D-02, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.504276 11 N s 470 -13.634945 20 O s
441 13.154611 19 O s 412 -12.348625 18 O s
295 9.604430 12 N s 268 -9.318571 11 N py
355 -8.940647 14 N py 68 -8.042954 3 C s
208 -7.991703 9 N s 354 5.833334 14 N px
Vector 170 Occ=0.000000D+00 E= 4.938655D-01
MO Center= -5.0D-01, -8.1D-01, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.547282 1 C py 101 15.679981 4 C s
567 -13.077578 24 O s 210 12.310165 9 N py
297 -11.867274 12 N py 44 11.772967 2 C px
266 -11.598324 11 N s 295 9.469817 12 N s
296 -8.058535 12 N px 97 7.252567 4 C s
Vector 171 Occ=0.000000D+00 E= 4.959562D-01
MO Center= -4.6D-01, 9.6D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.200398 11 N s 16 -20.375071 1 C py
499 -18.192508 21 O s 101 -17.429886 4 C s
538 15.752895 23 O s 268 12.386197 11 N py
470 12.239090 20 O s 567 -10.328009 24 O s
297 -9.730072 12 N py 155 -8.296677 6 C s
Vector 172 Occ=0.000000D+00 E= 5.015327D-01
MO Center= -5.6D-01, -5.9D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 17.201187 24 O s 44 -12.483396 2 C px
412 -12.372070 18 O s 295 -11.597771 12 N s
160 -11.143353 6 C px 353 10.768324 14 N s
296 10.128269 12 N px 538 -9.766679 23 O s
15 9.335739 1 C px 297 9.156200 12 N py
center of mass
--------------
x = -0.10493272 y = -0.03797810 z = 0.05247415
moments of inertia (a.u.)
------------------
4069.664303221692 -211.860933516960 609.087622577061
-211.860933516960 3678.562331198347 -506.909525395508
609.087622577061 -506.909525395508 6204.807820594698
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.134886 7.374671 7.374671 -14.884229
1 0 1 0 -2.181080 2.197053 2.197053 -6.575186
1 0 0 1 -1.678153 -1.676470 -1.676470 1.674787
2 2 0 0 -89.308344 -781.752696 -781.752696 1474.197048
2 1 1 0 -5.512676 -52.952399 -52.952399 100.392121
2 1 0 1 1.255373 154.222558 154.222558 -307.189742
2 0 2 0 -68.609368 -908.209572 -908.209572 1747.809776
2 0 1 1 -3.549926 -122.821658 -122.821658 242.093390
2 0 0 2 -78.564563 -239.531545 -239.531545 400.498528
Line search:
step= 1.00 grad=-3.1D-04 hess= 6.9D-05 energy= -1015.930859 mode=downhill
new step= 2.20 predicted energy= -1015.930960
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.11960613 0.07080312 -0.17466468
2 C 6.0000 -1.30305182 -0.61822207 0.14641412
3 C 6.0000 -1.41583933 -1.99337170 0.07121490
4 C 6.0000 -0.31724177 -2.75604587 -0.30803277
5 C 6.0000 0.87977460 -2.12337681 -0.61779757
6 C 6.0000 0.95394496 -0.74181607 -0.55810767
7 H 1.0000 -2.35486063 -2.46368014 0.30993859
8 H 1.0000 1.76319924 -2.67630693 -0.89836694
9 N 7.0000 -0.00615838 1.47201759 -0.09019364
10 C 6.0000 -0.34368844 2.40676724 -1.15780127
11 N 7.0000 0.46749104 1.99765626 1.09542642
12 N 7.0000 -2.53602422 0.10334966 0.57359384
13 O 8.0000 -0.48205560 -4.09956133 -0.35609355
14 N 7.0000 2.27303130 -0.15631664 -0.89778701
15 H 1.0000 -1.11022982 3.09710686 -0.81988850
16 H 1.0000 -0.70929097 1.82160596 -1.99380139
17 H 1.0000 0.53930281 2.95850708 -1.46614049
18 O 8.0000 3.25979321 -0.81424828 -0.59826817
19 O 8.0000 2.29256530 0.91960842 -1.47392611
20 O 8.0000 0.77382805 1.19613750 1.97092275
21 O 8.0000 0.53661078 3.21240990 1.15658830
22 H 1.0000 0.33742999 -4.54648950 -0.59892792
23 O 8.0000 -2.42514388 1.23171387 1.02657509
24 O 8.0000 -3.59188031 -0.50345177 0.43905999
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1423.7334625508
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-13.6638117790 -6.2039986345 1.9394401739
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.26670E-07
Largest S eigenvalue : 5.79722E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.27D-07 4.76D-07 5.68D-07 1.99D-06 3.87D-06 5.80D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 4832.4
Time prior to 1st pass: 4832.4
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9295343221 -2.44D+03 4.03D-04 9.83D-03 4857.7
d= 0,ls=0.0,diis 2 -1015.9309275137 -1.39D-03 5.95D-05 2.44D-04 4879.2
d= 0,ls=0.0,diis 3 -1015.9308673194 6.02D-05 4.22D-05 9.83D-04 4900.8
d= 0,ls=0.0,diis 4 -1015.9309552351 -8.79D-05 1.09D-05 4.52D-05 4922.3
d= 0,ls=0.0,diis 5 -1015.9309582470 -3.01D-06 5.74D-06 1.38D-05 4943.9
d= 0,ls=0.0,diis 6 -1015.9309594943 -1.25D-06 2.24D-06 2.04D-06 4965.6
d= 0,ls=0.0,diis 7 -1015.9309596701 -1.76D-07 8.99D-07 3.01D-07 4986.9
Total DFT energy = -1015.930959670077
One electron energy = -4215.703545203649
Coulomb energy = 1903.905734545273
Exchange-Corr. energy = -127.866611562497
Nuclear repulsion energy = 1423.733462550795
Numeric. integr. density = 132.000040722585
Total iterative time = 154.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023458D+01
MO Center= -3.4D-01, 2.4D+00, -1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565245 10 C s 225 0.452884 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274137D+00
MO Center= 2.5D+00, -3.0D-02, -9.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.387101 14 N s 433 0.266323 19 O s
404 0.262317 18 O s 349 0.171773 14 N s
437 0.156948 19 O s 408 0.151595 18 O s
Vector 20 Occ=2.000000D+00 E=-1.270079D+00
MO Center= -2.7D+00, 2.7D-01, 6.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.386333 12 N s 530 0.265473 23 O s
559 0.259903 24 O s 291 0.160277 12 N s
534 0.157588 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262160D+00
MO Center= 4.6D-01, 2.0D+00, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.398809 11 N s 491 0.249376 21 O s
462 0.237032 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129030D+00
MO Center= -3.3D-01, -3.9D+00, -3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505067 13 O s 320 0.350814 13 O s
312 -0.171501 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101121D+00
MO Center= 2.6D+00, -3.4D-02, -9.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.356941 18 O s 433 -0.354045 19 O s
408 0.247344 18 O s 437 -0.247385 19 O s
347 -0.170281 14 N py
Vector 24 Occ=2.000000D+00 E=-1.097652D+00
MO Center= -2.8D+00, 2.6D-01, 6.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.355996 24 O s 530 -0.352259 23 O s
534 -0.256278 23 O s 563 0.252967 24 O s
289 -0.170410 12 N py
Vector 25 Occ=2.000000D+00 E=-1.080243D+00
MO Center= 5.7D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.349494 21 O s 462 -0.347509 20 O s
466 -0.258077 20 O s 495 0.254012 21 O s
260 0.202843 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015644D+00
MO Center= 6.2D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400747 9 N s 204 0.249809 9 N s
6 0.178207 1 C s 208 -0.150633 9 N s
Vector 27 Occ=2.000000D+00 E=-9.411676D-01
MO Center= -1.1D-01, -8.3D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221284 6 C s 35 0.210777 2 C s
122 0.186557 5 C s 64 0.180033 3 C s
200 -0.153241 9 N s
Vector 28 Occ=2.000000D+00 E=-8.756249D-01
MO Center= -1.7D-01, -7.6D-01, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262502 2 C s 151 -0.256501 6 C s
64 0.169573 3 C s 353 0.163694 14 N s
295 -0.157283 12 N s 122 -0.154636 5 C s
Vector 29 Occ=2.000000D+00 E=-8.348167D-01
MO Center= -2.2D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278162 4 C s 6 -0.182303 1 C s
122 0.175016 5 C s 64 0.165495 3 C s
Vector 30 Occ=2.000000D+00 E=-7.732472D-01
MO Center= -9.3D-03, 8.7D-01, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.189995 11 N s 6 -0.186617 1 C s
229 -0.167693 10 C s
Vector 31 Occ=2.000000D+00 E=-7.697741D-01
MO Center= -2.2D-01, 1.2D+00, -5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.328027 10 C s 6 -0.176410 1 C s
Vector 32 Occ=2.000000D+00 E=-7.556423D-01
MO Center= -4.0D-02, -1.5D+00, -3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.282544 5 C s 64 -0.258120 3 C s
345 -0.155936 14 N s
Vector 33 Occ=2.000000D+00 E=-6.992551D-01
MO Center= -4.4D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.216241 4 C s 318 0.154475 13 O py
Vector 34 Occ=2.000000D+00 E=-6.502768D-01
MO Center= -2.4D-01, -6.3D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.157903 12 N s
Vector 35 Occ=2.000000D+00 E=-6.377036D-01
MO Center= 3.3D-01, -3.0D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.221351 14 N s 408 -0.173257 18 O s
437 -0.174102 19 O s 404 -0.167288 18 O s
433 -0.166810 19 O s
Vector 36 Occ=2.000000D+00 E=-6.181783D-01
MO Center= -1.5D-01, -1.0D+00, -2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.165717 1 C py 563 0.155509 24 O s
Vector 37 Occ=2.000000D+00 E=-5.957737D-01
MO Center= -6.5D-02, -4.0D-01, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.238844 9 N s 266 -0.171917 11 N s
534 -0.169514 23 O s 348 -0.150127 14 N pz
Vector 38 Occ=2.000000D+00 E=-5.862460D-01
MO Center= 5.2D-01, 1.5D+00, 1.1D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.321562 9 N s 466 -0.266147 20 O s
462 -0.242470 20 O s 258 0.238890 11 N s
495 -0.231727 21 O s 491 -0.209011 21 O s
266 -0.207724 11 N s 262 0.159102 11 N s
464 0.151387 20 O py
Vector 39 Occ=2.000000D+00 E=-5.784309D-01
MO Center= 1.6D-01, -8.6D-02, -7.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.164677 14 N s 346 0.157983 14 N px
Vector 40 Occ=2.000000D+00 E=-5.729008D-01
MO Center= -1.5D+00, -1.4D-01, 2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.265091 12 N pz 286 0.174591 12 N pz
294 0.159672 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.669279D-01
MO Center= 3.9D-01, 1.1D+00, 6.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.261130 11 N px 255 0.172146 11 N px
263 0.162687 11 N px
Vector 42 Occ=2.000000D+00 E=-5.656484D-01
MO Center= 1.7D+00, -1.4D-01, -6.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.245293 14 N pz 344 0.161298 14 N pz
408 -0.156334 18 O s 435 0.156933 19 O py
437 0.152237 19 O s
Vector 43 Occ=2.000000D+00 E=-5.577252D-01
MO Center= -1.8D+00, -7.5D-01, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.236762 24 O s 559 0.199297 24 O s
288 0.186347 12 N px 560 -0.157393 24 O px
Vector 44 Occ=2.000000D+00 E=-5.537773D-01
MO Center= -3.3D-02, 1.7D+00, 1.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.182586 21 O s 260 -0.154237 11 N py
491 0.153634 21 O s
Vector 45 Occ=2.000000D+00 E=-5.493672D-01
MO Center= 8.1D-01, -3.9D-02, -4.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.198935 14 N py 437 -0.189676 19 O s
408 0.163187 18 O s 534 -0.152345 23 O s
Vector 46 Occ=2.000000D+00 E=-5.322904D-01
MO Center= -5.6D-02, -3.4D-01, 8.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.163314 11 N s
Vector 47 Occ=2.000000D+00 E=-5.154667D-01
MO Center= -1.9D-01, 6.4D-01, 6.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.177078 20 O s 495 -0.174159 21 O s
260 0.157118 11 N py 493 -0.152206 21 O py
Vector 48 Occ=2.000000D+00 E=-4.859257D-01
MO Center= -5.1D-01, -2.7D-01, -2.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.157111 3 C py
Vector 49 Occ=2.000000D+00 E=-4.803001D-01
MO Center= -3.1D-01, -2.6D+00, -3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -0.233981 1 C py 319 0.234472 13 O pz
101 -0.225837 4 C s 323 0.203799 13 O pz
96 0.201139 4 C pz 266 0.199212 11 N s
315 0.159776 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.706770D-01
MO Center= -6.7D-02, -1.1D+00, -3.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.141155 3 C px 186 0.128355 8 H s
230 0.128866 10 C px
Vector 51 Occ=2.000000D+00 E=-4.561440D-01
MO Center= -2.5D-01, 1.3D+00, -7.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.217409 10 C px 370 -0.160834 15 H s
226 0.154230 10 C px
Vector 52 Occ=2.000000D+00 E=-4.446591D-01
MO Center= -3.1D-01, 1.9D+00, -1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.223466 16 H s 231 -0.221269 10 C py
266 -0.188582 11 N s 227 -0.158449 10 C py
379 0.153820 16 H s
Vector 53 Occ=2.000000D+00 E=-4.352762D-01
MO Center= -4.1D-01, -3.2D+00, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255226 13 O px 320 -0.221252 13 O s
321 0.200691 13 O px 313 0.178796 13 O px
94 -0.165327 4 C px 98 -0.161950 4 C px
Vector 54 Occ=2.000000D+00 E=-4.140885D-01
MO Center= -2.0D-01, -1.3D+00, -3.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.274130 11 N s 16 -0.238280 1 C py
101 -0.235195 4 C s 319 -0.228315 13 O pz
323 -0.203096 13 O pz 9 0.162275 1 C pz
154 0.159207 6 C pz 315 -0.155955 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.598920D-01
MO Center= 4.5D-01, -4.8D-01, -2.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.197084 18 O py 405 0.184742 18 O px
410 0.182530 18 O py 409 0.166613 18 O px
Vector 56 Occ=2.000000D+00 E=-3.565489D-01
MO Center= 2.0D+00, 1.9D-01, -8.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.326772 1 C py 436 0.256868 19 O pz
407 -0.248596 18 O pz 440 0.237266 19 O pz
101 0.228680 4 C s 411 -0.223236 18 O pz
160 -0.194881 6 C px 208 -0.184703 9 N s
432 0.176947 19 O pz 155 -0.173935 6 C s
Vector 57 Occ=2.000000D+00 E=-3.545265D-01
MO Center= -1.9D+00, 4.6D-01, 4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.254398 23 O pz 537 0.234363 23 O pz
529 0.175838 23 O pz 531 -0.175740 23 O px
535 -0.166305 23 O px 562 -0.163999 24 O pz
Vector 58 Occ=2.000000D+00 E=-3.510935D-01
MO Center= -1.9D-01, 3.4D-01, -8.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.182655 6 C px 531 -0.176706 23 O px
434 -0.175129 19 O px 44 0.167833 2 C px
535 -0.167084 23 O px 438 -0.162905 19 O px
562 0.161481 24 O pz 295 0.153610 12 N s
Vector 59 Occ=2.000000D+00 E=-3.504002D-01
MO Center= -2.8D-01, 1.8D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.246486 19 O px 438 0.231736 19 O px
353 0.207980 14 N s 295 0.197430 12 N s
430 0.172514 19 O px 562 0.170240 24 O pz
566 0.155302 24 O pz
Vector 60 Occ=2.000000D+00 E=-3.435593D-01
MO Center= 4.0D-01, 2.0D+00, 1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.404201 9 N s 494 0.270481 21 O pz
498 0.246522 21 O pz 16 -0.233223 1 C py
465 0.205124 20 O pz 101 -0.195362 4 C s
490 0.189669 21 O pz 469 0.177168 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.354298D-01
MO Center= -8.8D-01, 1.2D-02, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.244043 24 O py 565 0.220566 24 O py
531 0.182415 23 O px 535 0.171643 23 O px
557 0.170202 24 O py 406 -0.168161 18 O py
410 -0.150104 18 O py
Vector 62 Occ=2.000000D+00 E=-3.275931D-01
MO Center= 2.6D-01, 1.9D+00, 1.4D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.274546 20 O px 492 -0.266633 21 O px
467 0.249473 20 O px 496 -0.241173 21 O px
459 0.188975 20 O px 488 -0.183491 21 O px
Vector 63 Occ=2.000000D+00 E=-3.225644D-01
MO Center= 4.1D-01, -5.3D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.172992 9 N s 434 0.171584 19 O px
438 0.165843 19 O px 125 -0.153157 5 C pz
Vector 64 Occ=2.000000D+00 E=-3.176621D-01
MO Center= 3.0D-01, 6.5D-01, 9.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.231914 20 O py 266 -0.216803 11 N s
468 0.207060 20 O py 494 -0.202798 21 O pz
10 0.197557 1 C s 498 -0.190238 21 O pz
208 0.170433 9 N s 460 0.162921 20 O py
Vector 65 Occ=2.000000D+00 E=-2.938466D-01
MO Center= -4.5D-02, 9.5D-01, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.279136 9 N px 205 0.272705 9 N px
197 0.188046 9 N px
Vector 66 Occ=2.000000D+00 E=-2.921658D-01
MO Center= 1.5D-02, 5.3D-02, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.171291 9 N px 201 0.167847 9 N px
9 0.156009 1 C pz
Vector 67 Occ=0.000000D+00 E=-1.348587D-01
MO Center= -5.6D-01, -6.1D-01, -8.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.211877 12 N pz 129 0.195993 5 C pz
71 -0.192495 3 C pz 290 0.187315 12 N pz
537 -0.172979 23 O pz 566 -0.161890 24 O pz
67 -0.160083 3 C pz 352 -0.160449 14 N pz
125 0.158210 5 C pz 533 -0.153943 23 O pz
Vector 68 Occ=0.000000D+00 E=-1.273141D-01
MO Center= 3.6D-01, -6.5D-02, -3.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.246190 11 N s 16 -0.243703 1 C py
352 0.238173 14 N pz 13 -0.232515 1 C pz
101 -0.229672 4 C s 348 0.208828 14 N pz
294 0.191759 12 N pz 411 -0.186945 18 O pz
440 -0.176629 19 O pz 9 -0.167733 1 C pz
Vector 69 Occ=0.000000D+00 E=-6.408871D-02
MO Center= 4.2D-01, 1.3D+00, 8.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.518839 14 N s 263 0.383356 11 N px
17 0.331691 1 C pz 259 0.324887 11 N px
295 -0.244392 12 N s 496 -0.235088 21 O px
467 -0.226956 20 O px 255 0.217588 11 N px
492 -0.200738 21 O px 162 -0.191451 6 C pz
Vector 70 Occ=0.000000D+00 E=-6.006349D-02
MO Center= 2.5D-01, -4.3D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.419673 11 N s 100 -0.315873 4 C pz
17 -0.289552 1 C pz 158 0.229668 6 C pz
162 0.227903 6 C pz 96 -0.221109 4 C pz
13 -0.205240 1 C pz 44 -0.191126 2 C px
353 0.187150 14 N s 263 0.185084 11 N px
Vector 71 Occ=0.000000D+00 E=-5.093022D-02
MO Center= -5.7D-01, -8.4D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.481964 6 C pz 133 -0.475085 5 C pz
42 -0.338777 2 C pz 46 -0.312365 2 C pz
129 -0.271814 5 C pz 158 0.272210 6 C pz
294 0.246712 12 N pz 38 -0.218624 2 C pz
160 0.214045 6 C px 290 0.212051 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.090852D-02
MO Center= 9.2D-01, -4.5D+00, -8.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.218277 8 H s 518 1.066443 22 H s
131 -0.887004 5 C px 101 -0.660076 4 C s
517 0.627359 22 H s 160 0.587380 6 C px
103 0.504986 4 C py 295 -0.506582 12 N s
97 -0.428786 4 C s 44 -0.417823 2 C px
Vector 73 Occ=0.000000D+00 E=-1.328913D-02
MO Center= -9.3D-01, 4.1D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.953847 10 C s 382 -2.308389 16 H s
208 -1.328030 9 N s 178 -1.184382 7 H s
233 1.131788 10 C s 353 1.135138 14 N s
160 -0.950832 6 C px 73 -0.942205 3 C px
44 0.863872 2 C px 266 -0.736139 11 N s
Vector 74 Occ=0.000000D+00 E= 2.185707D-03
MO Center= 7.5D-01, -1.8D+00, -9.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.534601 8 H s 131 -2.850706 5 C px
16 -2.557270 1 C py 73 -2.363217 3 C px
178 -2.373028 7 H s 101 -2.005967 4 C s
160 1.596609 6 C px 208 1.594662 9 N s
237 -1.560869 10 C s 15 -1.552028 1 C px
Vector 75 Occ=0.000000D+00 E= 6.707425D-03
MO Center= -2.3D+00, -2.0D+00, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.152677 7 H s 73 2.910957 3 C px
44 -1.567524 2 C px 72 -1.571232 3 C s
15 1.454347 1 C px 101 -1.221258 4 C s
131 1.121297 5 C px 74 1.114292 3 C py
353 1.097038 14 N s 382 -1.017539 16 H s
Vector 76 Occ=0.000000D+00 E= 1.117243D-02
MO Center= 3.0D-01, 4.6D-01, -1.5D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.795536 10 C s 188 3.336189 8 H s
131 -2.652161 5 C px 160 2.509753 6 C px
353 -1.499866 14 N s 372 -1.445494 15 H s
392 -1.452155 17 H s 295 -1.354113 12 N s
103 -1.339908 4 C py 518 -1.341214 22 H s
Vector 77 Occ=0.000000D+00 E= 2.714802D-02
MO Center= 1.2D-01, 7.2D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.187180 16 H s 295 2.515122 12 N s
208 -2.456274 9 N s 17 2.144725 1 C pz
392 -1.780705 17 H s 160 -1.768030 6 C px
46 -1.569582 2 C pz 372 -1.527128 15 H s
269 -1.361653 11 N pz 15 1.340454 1 C px
Vector 78 Occ=0.000000D+00 E= 3.339506D-02
MO Center= -3.8D-01, 5.0D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.496916 2 C px 160 3.001407 6 C px
353 -2.966240 14 N s 295 2.782139 12 N s
392 2.437177 17 H s 178 1.660014 7 H s
45 -1.624236 2 C py 372 -1.630170 15 H s
188 -1.480402 8 H s 103 -1.072543 4 C py
Vector 79 Occ=0.000000D+00 E= 3.822768D-02
MO Center= -4.6D-01, -2.8D-01, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.238764 15 H s 162 1.554035 6 C pz
133 -1.511591 5 C pz 16 1.456246 1 C py
382 -1.298647 16 H s 392 -1.186474 17 H s
101 1.096215 4 C s 266 -1.029326 11 N s
296 -0.868424 12 N px 208 -0.847386 9 N s
Vector 80 Occ=0.000000D+00 E= 4.926649D-02
MO Center= -2.6D-01, 4.5D-01, -7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.630384 4 C py 237 3.537193 10 C s
44 -3.090407 2 C px 101 -2.738020 4 C s
132 -2.695271 5 C py 372 -2.640870 15 H s
16 -2.380681 1 C py 188 -2.111951 8 H s
518 2.009258 22 H s 15 1.921128 1 C px
Vector 81 Occ=0.000000D+00 E= 5.615077D-02
MO Center= 2.7D-01, -2.5D+00, -8.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.635818 6 C px 103 2.516875 4 C py
518 2.339409 22 H s 178 2.126009 7 H s
372 2.116827 15 H s 132 2.103658 5 C py
15 -1.982889 1 C px 324 1.966805 13 O s
188 1.921784 8 H s 392 -1.881001 17 H s
Vector 82 Occ=0.000000D+00 E= 6.072931D-02
MO Center= 2.2D-01, -4.9D-01, -9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.049907 6 C px 16 -4.133161 1 C py
237 3.979111 10 C s 188 -3.155339 8 H s
353 -2.645828 14 N s 208 2.583543 9 N s
15 -2.497544 1 C px 392 -2.414942 17 H s
178 -2.279356 7 H s 101 -2.173489 4 C s
Vector 83 Occ=0.000000D+00 E= 6.774322D-02
MO Center= -8.4D-01, -1.1D+00, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 3.873125 12 N s 16 -3.664176 1 C py
237 3.274235 10 C s 103 -3.201076 4 C py
266 2.791832 11 N s 46 -2.591982 2 C pz
101 -2.540570 4 C s 44 2.304509 2 C px
162 -2.182620 6 C pz 45 -2.170177 2 C py
Vector 84 Occ=0.000000D+00 E= 6.915707D-02
MO Center= 1.3D-01, -1.3D+00, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.883165 1 C py 132 2.389627 5 C py
353 2.186314 14 N s 101 2.028875 4 C s
295 -2.009837 12 N s 372 -1.749838 15 H s
46 1.668613 2 C pz 162 1.645903 6 C pz
75 -1.602565 3 C pz 382 1.553665 16 H s
Vector 85 Occ=0.000000D+00 E= 7.473513D-02
MO Center= 1.1D-01, -9.3D-01, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.538102 5 C py 188 3.465208 8 H s
295 -2.779092 12 N s 382 -2.416710 16 H s
266 -2.401823 11 N s 44 -2.384344 2 C px
161 -2.232123 6 C py 392 2.185576 17 H s
178 -2.117051 7 H s 17 1.883817 1 C pz
Vector 86 Occ=0.000000D+00 E= 8.224562D-02
MO Center= 7.0D-02, -2.7D-01, -6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.113269 1 C py 160 -4.493484 6 C px
101 4.168032 4 C s 208 -3.436112 9 N s
103 3.019280 4 C py 210 2.592156 9 N py
132 2.316484 5 C py 162 2.173660 6 C pz
353 2.157877 14 N s 73 -1.946430 3 C px
Vector 87 Occ=0.000000D+00 E= 8.840592D-02
MO Center= 1.1D-02, -1.0D+00, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.492909 10 C s 16 -4.681349 1 C py
208 -4.043896 9 N s 101 -3.837731 4 C s
266 3.087873 11 N s 104 2.653833 4 C pz
239 -1.763741 10 C py 269 -1.719232 11 N pz
178 -1.678729 7 H s 161 -1.611476 6 C py
Vector 88 Occ=0.000000D+00 E= 8.949464D-02
MO Center= -1.0D+00, -1.5D+00, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.408307 14 N s 295 -4.916638 12 N s
567 3.367317 24 O s 162 3.206795 6 C pz
237 3.169977 10 C s 102 -2.869223 4 C px
16 -2.792696 1 C py 103 -2.735000 4 C py
160 -2.571403 6 C px 131 2.337536 5 C px
Vector 89 Occ=0.000000D+00 E= 9.431134D-02
MO Center= 2.9D-01, -6.0D-01, -7.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.030170 1 C py 208 -7.198786 9 N s
188 -7.104003 8 H s 101 6.873728 4 C s
266 -6.305270 11 N s 103 5.991923 4 C py
131 5.829949 5 C px 353 -4.593338 14 N s
161 3.753775 6 C py 382 -3.740602 16 H s
Vector 90 Occ=0.000000D+00 E= 9.890686D-02
MO Center= -8.6D-01, -7.4D-01, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.935029 10 C s 15 -6.350964 1 C px
16 -6.376175 1 C py 73 -5.899309 3 C px
178 -5.553897 7 H s 131 -5.481105 5 C px
74 -4.811665 3 C py 101 -4.720881 4 C s
160 4.537002 6 C px 188 4.186370 8 H s
Vector 91 Occ=0.000000D+00 E= 1.049012D-01
MO Center= 2.0D-02, -4.1D-01, -7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.910333 14 N s 237 4.300551 10 C s
412 -3.897464 18 O s 295 -3.316816 12 N s
392 -2.542872 17 H s 238 2.354516 10 C px
46 2.315252 2 C pz 160 -2.296683 6 C px
73 2.213131 3 C px 131 2.211865 5 C px
Vector 92 Occ=0.000000D+00 E= 1.066447D-01
MO Center= 4.8D-01, -6.5D-01, -6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.520036 5 C px 73 5.168475 3 C px
188 -4.511195 8 H s 178 3.892515 7 H s
266 3.335855 11 N s 295 3.240126 12 N s
412 3.186376 18 O s 102 -2.918661 4 C px
268 -2.533277 11 N py 15 2.438792 1 C px
Vector 93 Occ=0.000000D+00 E= 1.104541D-01
MO Center= -1.1D+00, -7.3D-02, -7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.584495 10 C s 16 7.721827 1 C py
101 5.987038 4 C s 266 -5.137362 11 N s
74 4.974208 3 C py 178 4.990007 7 H s
211 4.342472 9 N pz 295 4.078018 12 N s
73 4.057429 3 C px 103 -3.279580 4 C py
Vector 94 Occ=0.000000D+00 E= 1.143094D-01
MO Center= -4.8D-01, -5.2D-01, -2.6D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.394376 4 C s 266 -5.535701 11 N s
160 -5.003505 6 C px 131 4.747142 5 C px
14 4.697167 1 C s 178 -4.681530 7 H s
16 4.623522 1 C py 237 -4.409645 10 C s
208 4.304723 9 N s 268 3.949446 11 N py
Vector 95 Occ=0.000000D+00 E= 1.178072D-01
MO Center= -1.4D-01, 5.7D-01, -8.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.428223 10 C s 295 -5.006450 12 N s
131 -4.015497 5 C px 188 3.344960 8 H s
392 -3.023466 17 H s 44 -2.781108 2 C px
210 -2.477559 9 N py 101 -2.411983 4 C s
103 2.403275 4 C py 211 2.363458 9 N pz
Vector 96 Occ=0.000000D+00 E= 1.254070D-01
MO Center= 4.7D-01, -1.4D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.953162 11 N py 470 5.229787 20 O s
353 4.561796 14 N s 499 -3.965065 21 O s
266 -3.613435 11 N s 15 2.981527 1 C px
101 2.547509 4 C s 160 -2.502513 6 C px
297 2.390870 12 N py 208 2.164210 9 N s
Vector 97 Occ=0.000000D+00 E= 1.296567D-01
MO Center= -2.6D-01, 1.5D+00, -7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.913283 11 N s 208 -11.803816 9 N s
237 6.863828 10 C s 382 6.604658 16 H s
17 5.232761 1 C pz 211 -4.834313 9 N pz
269 -4.800193 11 N pz 372 -4.459997 15 H s
392 -4.121705 17 H s 162 -3.865413 6 C pz
Vector 98 Occ=0.000000D+00 E= 1.357001D-01
MO Center= 5.6D-02, 9.6D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.517942 1 C py 101 18.821197 4 C s
266 -11.179193 11 N s 160 -10.190352 6 C px
237 -9.242234 10 C s 132 6.897944 5 C py
72 6.070750 3 C s 46 -5.809586 2 C pz
43 -5.757561 2 C s 74 5.584945 3 C py
Vector 99 Occ=0.000000D+00 E= 1.368403D-01
MO Center= -6.9D-01, -1.9D-01, -4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.621479 6 C pz 238 4.650932 10 C px
392 -4.464578 17 H s 208 -4.400369 9 N s
133 -4.342114 5 C pz 372 4.084502 15 H s
178 -3.853154 7 H s 266 3.599180 11 N s
104 3.393943 4 C pz 17 -3.354859 1 C pz
Vector 100 Occ=0.000000D+00 E= 1.387429D-01
MO Center= -7.1D-01, -7.2D-01, -6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.161694 2 C px 16 9.622216 1 C py
101 8.954122 4 C s 15 -7.495100 1 C px
132 6.884356 5 C py 266 -6.609222 11 N s
73 -6.220426 3 C px 567 -5.956916 24 O s
295 5.503598 12 N s 159 -4.976474 6 C s
Vector 101 Occ=0.000000D+00 E= 1.443645D-01
MO Center= -4.8D-01, 4.8D-01, -3.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.941177 1 C py 208 -11.519589 9 N s
101 10.655047 4 C s 160 -10.299372 6 C px
237 -8.742397 10 C s 353 8.041726 14 N s
162 6.278419 6 C pz 15 5.991403 1 C px
74 5.601597 3 C py 17 -5.280113 1 C pz
Vector 102 Occ=0.000000D+00 E= 1.481978D-01
MO Center= -1.8D-01, 1.9D-02, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.986031 1 C py 101 10.735122 4 C s
44 9.010807 2 C px 132 7.799160 5 C py
237 -7.332830 10 C s 15 -6.662368 1 C px
208 -5.845566 9 N s 102 5.538180 4 C px
295 5.525847 12 N s 159 -5.435788 6 C s
Vector 103 Occ=0.000000D+00 E= 1.530314D-01
MO Center= -3.9D-01, -4.6D-01, 9.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.544480 5 C px 160 -5.396581 6 C px
15 5.196533 1 C px 353 4.866646 14 N s
188 -4.583920 8 H s 44 -4.127271 2 C px
567 4.010555 24 O s 296 3.635989 12 N px
46 -3.469858 2 C pz 73 3.337386 3 C px
Vector 104 Occ=0.000000D+00 E= 1.561175D-01
MO Center= 6.7D-01, 2.2D-01, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.225765 14 N s 266 9.332224 11 N s
208 -7.420023 9 N s 237 -6.736190 10 C s
160 -5.048458 6 C px 499 -4.887467 21 O s
470 4.468925 20 O s 269 -4.070908 11 N pz
103 4.023612 4 C py 211 -3.760297 9 N pz
Vector 105 Occ=0.000000D+00 E= 1.610720D-01
MO Center= 4.3D-01, 8.8D-01, -8.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.204165 14 N s 295 -6.755691 12 N s
45 6.364369 2 C py 441 -6.154817 19 O s
392 -5.503557 17 H s 44 -5.052340 2 C px
16 -4.485949 1 C py 101 -4.335074 4 C s
266 3.941800 11 N s 132 -3.860367 5 C py
Vector 106 Occ=0.000000D+00 E= 1.670580D-01
MO Center= -6.5D-01, 3.3D-01, -5.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.732135 12 N s 16 -10.121492 1 C py
101 -9.557788 4 C s 266 9.443540 11 N s
74 -7.514742 3 C py 132 -6.103549 5 C py
103 5.671181 4 C py 567 -4.471084 24 O s
237 4.069342 10 C s 441 3.739146 19 O s
Vector 107 Occ=0.000000D+00 E= 1.722297D-01
MO Center= 4.1D-01, -5.0D-02, -3.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.214892 14 N s 266 -8.773279 11 N s
103 7.045913 4 C py 412 -6.538905 18 O s
208 5.778585 9 N s 46 5.651650 2 C pz
160 -5.235438 6 C px 237 4.684429 10 C s
188 -4.235127 8 H s 74 -3.892421 3 C py
Vector 108 Occ=0.000000D+00 E= 1.748836D-01
MO Center= -4.2D-01, -1.4D-02, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.068925 6 C px 353 -11.944065 14 N s
208 8.982965 9 N s 16 -7.138810 1 C py
101 -5.631101 4 C s 17 -5.362580 1 C pz
237 4.992905 10 C s 441 4.850306 19 O s
46 4.447315 2 C pz 15 -4.300756 1 C px
Vector 109 Occ=0.000000D+00 E= 1.789775D-01
MO Center= -2.5D-01, -1.2D+00, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.275851 12 N s 16 10.388991 1 C py
44 9.450484 2 C px 17 9.143666 1 C pz
46 -8.662056 2 C pz 74 8.567041 3 C py
208 -8.517651 9 N s 45 -8.352333 2 C py
101 7.711496 4 C s 162 -6.936447 6 C pz
Vector 110 Occ=0.000000D+00 E= 1.810185D-01
MO Center= -1.2D-02, -5.0D-01, -2.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.340973 1 C py 266 -13.047179 11 N s
101 12.059446 4 C s 103 6.504409 4 C py
538 -6.049772 23 O s 72 5.899657 3 C s
131 5.528949 5 C px 295 5.344612 12 N s
46 -5.301465 2 C pz 237 -5.286600 10 C s
Vector 111 Occ=0.000000D+00 E= 1.859710D-01
MO Center= -3.3D-01, -3.4D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.639195 12 N s 208 12.395703 9 N s
44 9.558998 2 C px 17 -8.845838 1 C pz
162 8.314426 6 C pz 441 -7.302867 19 O s
355 7.021821 14 N py 15 -6.935120 1 C px
45 -6.163694 2 C py 266 -5.305336 11 N s
Vector 112 Occ=0.000000D+00 E= 1.865606D-01
MO Center= -1.9D-01, -9.6D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.077267 12 N s 44 14.437721 2 C px
160 14.065949 6 C px 353 -11.773626 14 N s
15 -8.827416 1 C px 162 -6.784166 6 C pz
567 -6.203032 24 O s 161 5.531121 6 C py
132 -5.314546 5 C py 103 5.260217 4 C py
Vector 113 Occ=0.000000D+00 E= 1.960893D-01
MO Center= -2.6D-01, 5.3D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.146610 11 N s 237 16.186209 10 C s
16 -15.198159 1 C py 101 -14.430511 4 C s
208 -10.596545 9 N s 132 -5.843855 5 C py
268 -5.627090 11 N py 14 -4.922666 1 C s
239 -4.526135 10 C py 162 -4.289782 6 C pz
Vector 114 Occ=0.000000D+00 E= 2.104864D-01
MO Center= 2.7D-01, 2.5D-02, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.900615 1 C py 208 -6.828588 9 N s
101 6.334464 4 C s 160 -6.119097 6 C px
353 5.943581 14 N s 237 -4.286319 10 C s
74 3.941935 3 C py 412 -3.812646 18 O s
355 -3.703519 14 N py 132 3.380143 5 C py
Vector 115 Occ=0.000000D+00 E= 2.115222D-01
MO Center= 1.5D-01, -2.3D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.964557 1 C py 101 17.245332 4 C s
266 -10.627643 11 N s 295 -10.603174 12 N s
237 -9.882941 10 C s 353 -8.485187 14 N s
132 8.150470 5 C py 208 -7.280963 9 N s
268 7.086404 11 N py 72 7.022349 3 C s
Vector 116 Occ=0.000000D+00 E= 2.129308D-01
MO Center= -3.4D-01, -6.5D-01, -3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.561556 14 N s 160 -12.435022 6 C px
15 6.186155 1 C px 16 -5.661223 1 C py
44 -5.271430 2 C px 412 -5.139929 18 O s
101 -4.173504 4 C s 72 -3.751485 3 C s
567 3.738185 24 O s 155 -3.533786 6 C s
Vector 117 Occ=0.000000D+00 E= 2.210468D-01
MO Center= 9.3D-01, -2.6D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 7.641332 12 N s 44 7.560955 2 C px
46 -6.698687 2 C pz 131 6.700623 5 C px
16 6.035036 1 C py 188 -5.798541 8 H s
17 5.157210 1 C pz 101 4.832166 4 C s
45 -3.805806 2 C py 159 -3.767375 6 C s
Vector 118 Occ=0.000000D+00 E= 2.232427D-01
MO Center= -1.7D-02, -2.5D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 8.180935 12 N s 538 -6.451817 23 O s
297 5.871410 12 N py 45 -5.517806 2 C py
353 5.208124 14 N s 73 -5.089605 3 C px
162 4.718490 6 C pz 160 -4.563979 6 C px
101 4.302892 4 C s 103 -4.175332 4 C py
Vector 119 Occ=0.000000D+00 E= 2.295631D-01
MO Center= -9.6D-02, -3.2D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.652150 1 C py 101 12.711525 4 C s
17 -12.171249 1 C pz 266 -11.697010 11 N s
44 11.205620 2 C px 15 -10.020147 1 C px
162 8.064288 6 C pz 159 -7.672478 6 C s
46 7.268693 2 C pz 237 -6.065649 10 C s
Vector 120 Occ=0.000000D+00 E= 2.301801D-01
MO Center= -3.0D-01, 1.2D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.288730 14 N s 160 -12.196556 6 C px
237 7.982814 10 C s 161 -6.922421 6 C py
15 6.284331 1 C px 17 -5.225472 1 C pz
412 -4.887489 18 O s 470 -4.784382 20 O s
43 -4.455708 2 C s 44 -4.273823 2 C px
Vector 121 Occ=0.000000D+00 E= 2.386046D-01
MO Center= -3.1D-01, 2.8D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.682345 1 C py 101 11.808108 4 C s
160 -10.971065 6 C px 353 7.059305 14 N s
266 -6.247999 11 N s 43 -6.163524 2 C s
131 6.186211 5 C px 15 5.169268 1 C px
132 5.186344 5 C py 237 -5.082866 10 C s
Vector 122 Occ=0.000000D+00 E= 2.441825D-01
MO Center= -4.1D-01, -1.6D+00, 4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.872591 1 C py 45 7.224176 2 C py
103 6.978859 4 C py 101 6.047791 4 C s
237 -5.896491 10 C s 132 5.822218 5 C py
74 -5.377524 3 C py 208 -5.287772 9 N s
297 -4.389538 12 N py 188 3.466250 8 H s
Vector 123 Occ=0.000000D+00 E= 2.476213D-01
MO Center= -9.3D-01, 4.0D-01, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.679053 1 C px 44 -10.746462 2 C px
160 -7.262045 6 C px 161 5.633269 6 C py
296 5.287351 12 N px 73 5.156534 3 C px
159 4.816771 6 C s 567 4.742781 24 O s
237 -4.564133 10 C s 295 -4.403488 12 N s
Vector 124 Occ=0.000000D+00 E= 2.544239D-01
MO Center= -5.0D-01, -4.0D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.098458 12 N s 45 -8.990620 2 C py
16 7.411732 1 C py 101 7.189126 4 C s
297 7.198625 12 N py 74 6.821506 3 C py
17 -6.774825 1 C pz 538 -6.679619 23 O s
103 -6.617390 4 C py 162 6.630972 6 C pz
Vector 125 Occ=0.000000D+00 E= 2.579470D-01
MO Center= 9.5D-02, -3.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.250935 10 C s 16 -10.614602 1 C py
101 -9.824546 4 C s 131 -8.952893 5 C px
208 8.545646 9 N s 74 -6.713582 3 C py
103 5.445684 4 C py 160 5.305707 6 C px
72 -4.824075 3 C s 188 4.575770 8 H s
Vector 126 Occ=0.000000D+00 E= 2.598128D-01
MO Center= -2.9D-02, -1.3D+00, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.292889 1 C py 101 24.064277 4 C s
266 -17.356248 11 N s 17 14.417273 1 C pz
132 13.912928 5 C py 208 -11.410453 9 N s
74 10.851213 3 C py 160 -9.478305 6 C px
46 -7.848524 2 C pz 43 -7.356570 2 C s
Vector 127 Occ=0.000000D+00 E= 2.642884D-01
MO Center= -4.7D-01, 6.2D-01, -5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.622079 10 C s 16 -11.271991 1 C py
101 -10.054770 4 C s 295 9.098343 12 N s
15 7.504956 1 C px 73 6.064839 3 C px
210 -5.714913 9 N py 14 -5.523780 1 C s
72 -5.367313 3 C s 132 -4.385046 5 C py
Vector 128 Occ=0.000000D+00 E= 2.719703D-01
MO Center= -3.5D-01, -2.3D-02, 5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 17.856702 1 C pz 46 -13.840118 2 C pz
16 12.530020 1 C py 208 -12.246255 9 N s
162 -10.527266 6 C pz 101 9.139468 4 C s
211 -7.083076 9 N pz 295 6.345400 12 N s
75 6.025989 3 C pz 44 5.550181 2 C px
Vector 129 Occ=0.000000D+00 E= 2.749559D-01
MO Center= 1.4D-01, 1.7D-01, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.797239 9 N s 237 -11.778772 10 C s
17 9.575617 1 C pz 15 8.229239 1 C px
233 -7.834866 10 C s 266 -6.875986 11 N s
132 -6.393740 5 C py 162 -5.812264 6 C pz
161 5.658384 6 C py 46 -5.505143 2 C pz
Vector 130 Occ=0.000000D+00 E= 2.787671D-01
MO Center= 1.8D-01, -9.7D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.062721 9 N s 266 -6.471484 11 N s
297 5.422548 12 N py 353 -5.358078 14 N s
499 4.901643 21 O s 44 -4.740352 2 C px
15 4.594890 1 C px 74 4.388924 3 C py
104 4.212258 4 C pz 45 -4.111592 2 C py
Vector 131 Occ=0.000000D+00 E= 2.841053D-01
MO Center= -6.3D-01, 2.5D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.618819 9 N s 16 -20.846145 1 C py
101 -16.523921 4 C s 15 -11.217155 1 C px
160 7.478977 6 C px 266 6.993980 11 N s
131 -6.770113 5 C px 353 6.384187 14 N s
161 -6.137037 6 C py 74 -5.816690 3 C py
Vector 132 Occ=0.000000D+00 E= 2.887261D-01
MO Center= 7.5D-01, 8.1D-02, -7.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 19.056309 14 N s 161 -13.802382 6 C py
208 11.054564 9 N s 355 9.467094 14 N py
15 -9.293178 1 C px 441 -9.338432 19 O s
295 -7.833802 12 N s 101 -7.759798 4 C s
16 -7.272919 1 C py 354 -7.006646 14 N px
Vector 133 Occ=0.000000D+00 E= 2.940928D-01
MO Center= -4.6D-01, -1.8D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 13.287978 3 C px 131 12.202602 5 C px
15 8.977045 1 C px 102 -8.618480 4 C px
160 -7.475385 6 C px 178 6.683525 7 H s
44 -5.409151 2 C px 188 -5.414217 8 H s
237 -5.188860 10 C s 266 4.019939 11 N s
Vector 134 Occ=0.000000D+00 E= 2.960221D-01
MO Center= -7.1D-01, -5.5D-01, 3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.395693 1 C py 160 -10.117644 6 C px
101 9.606338 4 C s 15 9.500239 1 C px
295 8.550796 12 N s 43 -8.456189 2 C s
132 7.945027 5 C py 162 7.075724 6 C pz
266 -5.852529 11 N s 237 -4.802576 10 C s
Vector 135 Occ=0.000000D+00 E= 2.983274D-01
MO Center= 4.1D-01, -2.8D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.593616 9 N s 266 -12.901045 11 N s
131 -8.729465 5 C px 16 -7.942927 1 C py
188 7.114013 8 H s 103 -6.862726 4 C py
130 -5.479015 5 C s 269 5.368988 11 N pz
45 -5.249512 2 C py 132 5.114596 5 C py
Vector 136 Occ=0.000000D+00 E= 3.039021D-01
MO Center= 6.4D-01, -1.0D+00, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.069057 14 N s 324 6.256880 13 O s
237 -5.427175 10 C s 15 -4.508376 1 C px
412 -4.523778 18 O s 355 -4.408230 14 N py
155 -4.016184 6 C s 44 3.622485 2 C px
159 -2.866869 6 C s 126 2.786558 5 C s
Vector 137 Occ=0.000000D+00 E= 3.112160D-01
MO Center= -6.8D-02, 4.9D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.486616 9 N s 266 -13.949437 11 N s
16 -12.082703 1 C py 101 -5.846162 4 C s
268 5.821677 11 N py 46 5.443535 2 C pz
353 -5.199171 14 N s 295 -4.750906 12 N s
44 -4.661106 2 C px 269 4.679621 11 N pz
Vector 138 Occ=0.000000D+00 E= 3.149579D-01
MO Center= 6.4D-01, -2.0D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.510279 14 N s 16 7.998692 1 C py
74 7.909638 3 C py 101 7.550180 4 C s
45 -6.926793 2 C py 297 6.692798 12 N py
15 5.769523 1 C px 266 -5.740145 11 N s
355 -5.153269 14 N py 324 -4.955327 13 O s
Vector 139 Occ=0.000000D+00 E= 3.168461D-01
MO Center= -3.7D-01, 4.4D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.627421 1 C py 295 8.664994 12 N s
161 -7.849114 6 C py 43 -7.347120 2 C s
132 7.195930 5 C py 160 -6.554718 6 C px
17 -5.818925 1 C pz 101 4.961061 4 C s
470 -4.981904 20 O s 46 4.772694 2 C pz
Vector 140 Occ=0.000000D+00 E= 3.195705D-01
MO Center= 2.5D-01, 1.5D-01, -5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.063362 11 N s 15 9.390927 1 C px
73 7.810184 3 C px 211 -7.164266 9 N pz
44 -6.856948 2 C px 296 6.146093 12 N px
355 -6.037230 14 N py 208 -5.941456 9 N s
295 5.672972 12 N s 132 -5.528735 5 C py
Vector 141 Occ=0.000000D+00 E= 3.222632D-01
MO Center= -2.0D-02, -7.3D-03, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -11.904750 1 C px 160 11.931969 6 C px
266 11.078201 11 N s 44 9.469802 2 C px
45 -8.008437 2 C py 101 -7.948776 4 C s
354 -7.470575 14 N px 237 7.206590 10 C s
161 -6.979048 6 C py 268 -6.207297 11 N py
Vector 142 Occ=0.000000D+00 E= 3.283185D-01
MO Center= -3.6D-01, 4.1D-01, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.910890 9 N s 266 -16.145218 11 N s
295 8.232894 12 N s 16 -8.123599 1 C py
160 7.630626 6 C px 132 -6.888320 5 C py
297 6.416523 12 N py 73 6.180652 3 C px
538 -6.111028 23 O s 269 5.962743 11 N pz
Vector 143 Occ=0.000000D+00 E= 3.325112D-01
MO Center= -8.4D-02, 1.1D+00, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 39.658988 11 N s 101 -21.138274 4 C s
16 -17.614520 1 C py 210 -15.349841 9 N py
211 -12.397273 9 N pz 269 -8.512277 11 N pz
44 -7.862318 2 C px 14 -7.788174 1 C s
208 -6.744589 9 N s 45 -6.535401 2 C py
Vector 144 Occ=0.000000D+00 E= 3.338335D-01
MO Center= 2.2D-02, 6.8D-01, -5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.165262 4 C s 16 17.050894 1 C py
237 -16.530362 10 C s 210 12.724846 9 N py
266 -11.814079 11 N s 44 9.680647 2 C px
208 -8.701442 9 N s 160 -8.521525 6 C px
353 8.193636 14 N s 14 6.122537 1 C s
Vector 145 Occ=0.000000D+00 E= 3.445499D-01
MO Center= -3.3D-01, -3.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.933152 9 N s 160 7.465071 6 C px
131 -6.936591 5 C px 210 -5.758175 9 N py
74 -5.567227 3 C py 16 -5.397306 1 C py
268 5.115528 11 N py 101 -5.032821 4 C s
324 -4.850818 13 O s 237 4.664264 10 C s
Vector 146 Occ=0.000000D+00 E= 3.470081D-01
MO Center= -2.1D-01, -4.7D-01, -7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 41.840999 1 C py 101 34.642982 4 C s
266 -33.090149 11 N s 159 -11.621921 6 C s
237 -10.289251 10 C s 72 10.116650 3 C s
160 -9.933966 6 C px 43 -9.437079 2 C s
211 9.481708 9 N pz 132 8.908733 5 C py
Vector 147 Occ=0.000000D+00 E= 3.515514D-01
MO Center= 1.1D-01, -3.2D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.164883 11 N s 353 11.350399 14 N s
160 9.051749 6 C px 15 -8.332617 1 C px
441 -8.310072 19 O s 355 6.868247 14 N py
237 -6.581486 10 C s 324 6.595137 13 O s
354 -6.587480 14 N px 101 -5.961754 4 C s
Vector 148 Occ=0.000000D+00 E= 3.540456D-01
MO Center= 1.3D-01, 3.5D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.592459 11 N s 160 -10.239770 6 C px
45 -9.303363 2 C py 353 8.201385 14 N s
161 -6.735107 6 C py 237 6.568780 10 C s
355 -6.225092 14 N py 43 -5.861849 2 C s
101 -5.774108 4 C s 14 -5.738592 1 C s
Vector 149 Occ=0.000000D+00 E= 3.589849D-01
MO Center= -7.1D-01, -2.7D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.581101 6 C px 237 11.260402 10 C s
101 -11.114708 4 C s 16 -10.845550 1 C py
45 -10.175964 2 C py 208 8.609993 9 N s
44 8.141500 2 C px 15 -7.985486 1 C px
103 -7.062929 4 C py 266 6.488633 11 N s
Vector 150 Occ=0.000000D+00 E= 3.647937D-01
MO Center= -6.2D-01, 5.9D-01, -5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.916464 11 N s 208 -24.426631 9 N s
353 13.072340 14 N s 237 -11.705137 10 C s
211 -10.064352 9 N pz 210 -8.769298 9 N py
269 -6.549698 11 N pz 161 -5.865301 6 C py
14 -4.908836 1 C s 45 -4.798047 2 C py
Vector 151 Occ=0.000000D+00 E= 3.719026D-01
MO Center= 3.3D-01, 6.9D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.164229 11 N s 268 -11.040626 11 N py
295 9.876014 12 N s 16 -8.529458 1 C py
208 -8.520915 9 N s 45 -7.728400 2 C py
103 -7.616827 4 C py 101 -7.156550 4 C s
211 -5.542247 9 N pz 499 5.389864 21 O s
Vector 152 Occ=0.000000D+00 E= 3.731972D-01
MO Center= 6.0D-01, -7.8D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.063188 11 N s 16 -15.039047 1 C py
101 -14.497607 4 C s 103 -12.178273 4 C py
161 -12.179537 6 C py 211 -11.542114 9 N pz
208 -9.561555 9 N s 295 8.751958 12 N s
45 -8.574949 2 C py 14 -7.872948 1 C s
Vector 153 Occ=0.000000D+00 E= 3.789991D-01
MO Center= 3.4D-02, -4.2D-01, 4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.582440 1 C py 101 21.286273 4 C s
266 -15.522253 11 N s 103 12.390318 4 C py
45 9.242885 2 C py 208 -9.070701 9 N s
237 -8.517269 10 C s 72 7.685470 3 C s
14 7.593821 1 C s 161 6.990746 6 C py
Vector 154 Occ=0.000000D+00 E= 3.840234D-01
MO Center= 7.6D-02, 1.2D+00, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 27.064128 9 N s 16 -14.162034 1 C py
103 -13.266470 4 C py 101 -9.945175 4 C s
499 -9.948082 21 O s 269 9.391942 11 N pz
297 8.266752 12 N py 567 7.804120 24 O s
161 -7.651237 6 C py 44 -7.353782 2 C px
Vector 155 Occ=0.000000D+00 E= 3.883302D-01
MO Center= 3.8D-01, 5.6D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 50.779384 11 N s 101 -34.704237 4 C s
16 -31.358940 1 C py 237 16.153931 10 C s
211 -15.131173 9 N pz 44 -14.917267 2 C px
268 -13.308261 11 N py 470 -13.240732 20 O s
132 -12.908403 5 C py 72 -12.390579 3 C s
Vector 156 Occ=0.000000D+00 E= 3.989938D-01
MO Center= -5.8D-01, 5.9D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.248415 12 N s 208 18.437522 9 N s
266 -15.024601 11 N s 353 13.195345 14 N s
17 -10.855381 1 C pz 567 -9.316604 24 O s
211 8.924226 9 N pz 538 -8.169916 23 O s
470 8.033559 20 O s 16 -7.656046 1 C py
Vector 157 Occ=0.000000D+00 E= 4.003397D-01
MO Center= -2.2D-01, 5.1D-01, 3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 20.204052 14 N s 44 19.485984 2 C px
16 15.433256 1 C py 208 -14.214007 9 N s
17 13.844654 1 C pz 46 -11.766689 2 C pz
295 11.549495 12 N s 211 -11.336684 9 N pz
296 -10.962843 12 N px 15 -10.524463 1 C px
Vector 158 Occ=0.000000D+00 E= 4.081882D-01
MO Center= -5.9D-03, 4.6D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 32.875245 1 C py 101 24.519352 4 C s
295 24.287331 12 N s 208 -18.178716 9 N s
160 -13.968731 6 C px 15 11.969426 1 C px
132 11.068540 5 C py 74 10.353533 3 C py
43 -10.253964 2 C s 567 -10.058365 24 O s
Vector 159 Occ=0.000000D+00 E= 4.162945D-01
MO Center= 8.3D-01, 2.3D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.617088 14 N s 160 -18.217052 6 C px
266 -16.950343 11 N s 412 -14.438996 18 O s
15 11.656066 1 C px 208 10.654829 9 N s
354 10.383080 14 N px 210 9.943491 9 N py
44 -7.734584 2 C px 470 7.225639 20 O s
Vector 160 Occ=0.000000D+00 E= 4.182279D-01
MO Center= -3.9D-02, 9.8D-02, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 37.786823 1 C py 101 33.044450 4 C s
208 -28.986388 9 N s 160 -20.657228 6 C px
295 -19.911704 12 N s 132 14.362325 5 C py
266 -14.203070 11 N s 15 11.358401 1 C px
237 -11.261545 10 C s 353 10.770535 14 N s
Vector 161 Occ=0.000000D+00 E= 4.271333D-01
MO Center= 3.0D-01, 1.3D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 17.882856 14 N s 208 13.293347 9 N s
17 -10.500423 1 C pz 266 -10.476334 11 N s
161 -10.099277 6 C py 211 9.052075 9 N pz
441 -8.924289 19 O s 237 8.428504 10 C s
10 -7.426173 1 C s 160 -7.424176 6 C px
Vector 162 Occ=0.000000D+00 E= 4.446213D-01
MO Center= -7.5D-01, -1.5D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.329642 11 N s 160 -11.623081 6 C px
15 11.373184 1 C px 44 -8.997684 2 C px
470 -8.845105 20 O s 297 -8.567257 12 N py
45 7.349818 2 C py 567 -6.723017 24 O s
268 -6.300744 11 N py 208 -6.095051 9 N s
Vector 163 Occ=0.000000D+00 E= 4.473190D-01
MO Center= 1.8D-01, 4.0D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 14.330985 20 O s 237 -11.308399 10 C s
268 6.582533 11 N py 208 -6.536701 9 N s
211 -6.550616 9 N pz 353 -5.904443 14 N s
499 -5.867086 21 O s 567 5.621093 24 O s
295 -5.335374 12 N s 441 5.004756 19 O s
Vector 164 Occ=0.000000D+00 E= 4.520312D-01
MO Center= -6.1D-01, 6.9D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.496848 11 N s 44 -9.255323 2 C px
499 -8.973548 21 O s 74 -6.337755 3 C py
103 6.330058 4 C py 101 -6.225870 4 C s
159 5.911335 6 C s 132 -5.806108 5 C py
208 -5.749153 9 N s 267 -5.618774 11 N px
Vector 165 Occ=0.000000D+00 E= 4.567787D-01
MO Center= -1.8D-01, -1.2D+00, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.481272 1 C py 101 18.586641 4 C s
266 -13.968833 11 N s 295 12.345240 12 N s
74 10.084082 3 C py 44 9.273449 2 C px
441 7.799932 19 O s 132 7.505954 5 C py
538 -7.371774 23 O s 45 -7.314272 2 C py
Vector 166 Occ=0.000000D+00 E= 4.624463D-01
MO Center= -3.3D-01, -7.1D-01, -8.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 18.257332 12 N s 266 14.560232 11 N s
441 -10.187053 19 O s 353 9.247394 14 N s
10 -8.199880 1 C s 68 -8.019441 3 C s
16 -7.960385 1 C py 538 -7.989368 23 O s
355 7.779597 14 N py 210 -7.274324 9 N py
Vector 167 Occ=0.000000D+00 E= 4.678582D-01
MO Center= -8.0D-01, -1.5D-01, 1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 16.950054 23 O s 295 -14.088546 12 N s
160 -12.078343 6 C px 297 -10.729759 12 N py
16 10.049393 1 C py 210 8.095878 9 N py
45 7.949998 2 C py 353 7.868967 14 N s
567 -7.360450 24 O s 101 7.049381 4 C s
Vector 168 Occ=0.000000D+00 E= 4.757263D-01
MO Center= 4.8D-01, -2.7D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.635171 14 N s 160 -14.763239 6 C px
441 -11.773781 19 O s 16 9.290335 1 C py
101 8.668440 4 C s 266 -7.615196 11 N s
210 6.140745 9 N py 162 6.072487 6 C pz
73 -5.724437 3 C px 15 5.695819 1 C px
Vector 169 Occ=0.000000D+00 E= 4.795689D-01
MO Center= 5.2D-01, 1.3D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.226343 11 N s 441 13.683007 19 O s
470 -13.465047 20 O s 412 -12.867770 18 O s
268 -9.459902 11 N py 355 -9.357405 14 N py
295 8.502084 12 N s 208 -7.841568 9 N s
68 -7.628411 3 C s 354 6.047062 14 N px
Vector 170 Occ=0.000000D+00 E= 4.923949D-01
MO Center= -4.8D-01, -8.2D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.462016 1 C py 101 16.151230 4 C s
567 -13.463006 24 O s 210 12.594741 9 N py
297 -12.432222 12 N py 266 -11.866935 11 N s
44 11.519726 2 C px 296 -8.405673 12 N px
538 8.258288 23 O s 295 8.215377 12 N s
Vector 171 Occ=0.000000D+00 E= 4.954669D-01
MO Center= -4.7D-01, 9.1D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.257439 11 N s 16 -20.855547 1 C py
101 -18.146832 4 C s 499 -17.944506 21 O s
538 15.383203 23 O s 268 12.419129 11 N py
470 12.062031 20 O s 567 -9.863363 24 O s
297 -9.021582 12 N py 155 -8.359306 6 C s
Vector 172 Occ=0.000000D+00 E= 5.012936D-01
MO Center= -5.2D-01, -6.3D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 16.468932 24 O s 44 -12.773428 2 C px
295 -12.574922 12 N s 412 -11.692532 18 O s
353 10.606490 14 N s 160 -10.490351 6 C px
296 9.725532 12 N px 15 8.773275 1 C px
16 -8.562901 1 C py 538 -8.375819 23 O s
center of mass
--------------
x = -0.09477029 y = -0.03490735 z = 0.05469519
moments of inertia (a.u.)
------------------
4065.486864372991 -214.050099164258 592.132910906107
-214.050099164258 3672.532154081122 -511.843691894775
592.132910906107 -511.843691894775 6217.361263063895
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.165261 6.749275 6.749275 -13.663812
1 0 1 0 -2.193701 2.005149 2.005149 -6.203999
1 0 0 1 -1.681889 -1.810665 -1.810665 1.939440
2 2 0 0 -89.390350 -783.017258 -783.017258 1476.644166
2 1 1 0 -5.585598 -53.354317 -53.354317 101.123036
2 1 0 1 1.090608 149.806903 149.806903 -298.523198
2 0 2 0 -68.464338 -909.947215 -909.947215 1751.430092
2 0 1 1 -3.469034 -124.157959 -124.157959 244.846884
2 0 0 2 -78.478176 -236.687716 -236.687716 394.897255
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.226023 0.133799 -0.330068 0.001523 0.002928 -0.001300
2 C -2.462411 -1.168270 0.276683 0.000903 -0.001629 0.000802
3 C -2.675548 -3.766926 0.134577 0.000069 -0.000821 0.000028
4 C -0.599500 -5.208171 -0.582098 -0.000688 0.001679 0.000380
5 C 1.662533 -4.012600 -1.167468 -0.000081 -0.001567 -0.000348
6 C 1.802695 -1.401829 -1.054671 -0.001282 -0.000104 -0.000069
7 H -4.450041 -4.655680 0.585699 0.000344 0.000784 0.000054
8 H 3.331963 -5.057487 -1.697667 -0.000343 0.000902 -0.000218
9 N -0.011638 2.781710 -0.170441 -0.003768 -0.003281 -0.000385
10 C -0.649477 4.548131 -2.187927 -0.000253 0.001358 -0.001570
11 N 0.883430 3.775023 2.070056 0.002150 0.001508 0.002146
12 N -4.792391 0.195303 1.083935 0.000576 -0.000036 0.000153
13 O -0.910953 -7.747048 -0.672919 -0.000804 0.000475 0.000164
14 N 4.295406 -0.295396 -1.696571 -0.001742 0.000580 0.000251
15 H -2.098030 5.852683 -1.549365 0.001426 -0.000461 0.000013
16 H -1.340366 3.442336 -3.767738 0.000683 0.000589 0.001159
17 H 1.019135 5.590768 -2.770604 -0.000573 -0.000453 0.000369
18 O 6.160116 -1.538706 -1.130563 0.001861 -0.000049 -0.000015
19 O 4.332320 1.737808 -2.785316 0.000976 -0.000344 0.000498
20 O 1.462323 2.260372 3.724504 -0.000547 0.001036 -0.000969
21 O 1.014047 6.070574 2.185635 -0.000566 -0.002022 -0.000632
22 H 0.637650 -8.591619 -1.131810 0.001185 -0.001675 -0.000417
23 O -4.582857 2.327602 1.939946 0.000725 0.003021 0.000396
24 O -6.787670 -0.951386 0.829703 -0.001772 -0.002418 -0.000491
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.20 |
----------------------------------------
| WALL | 0.04 | 64.64 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -1015.93095967 -3.4D-04 0.00300 0.00068 0.04323 0.14143 5195.9
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 1.40655 0.00024
2 Stretch 1 6 1.39996 -0.00026
3 Stretch 1 9 1.40833 -0.00183
4 Stretch 2 3 1.38181 -0.00022
5 Stretch 2 12 1.49110 0.00068
6 Stretch 3 4 1.39011 -0.00045
7 Stretch 3 7 1.07700 -0.00063
8 Stretch 4 5 1.38891 -0.00015
9 Stretch 4 13 1.35444 0.00115
10 Stretch 5 6 1.38484 0.00048
11 Stretch 5 8 1.07930 -0.00069
12 Stretch 6 14 1.48263 0.00088
13 Stretch 9 10 1.45858 0.00039
14 Stretch 9 11 1.38070 0.00102
15 Stretch 10 15 1.08551 -0.00130
16 Stretch 10 16 1.08396 -0.00144
17 Stretch 10 17 1.08589 -0.00080
18 Stretch 11 20 1.22587 -0.00151
19 Stretch 11 21 1.21825 -0.00208
20 Stretch 12 23 1.22094 0.00300
21 Stretch 12 24 1.22521 0.00278
22 Stretch 13 22 0.96450 0.00189
23 Stretch 14 18 1.22323 0.00152
24 Stretch 14 19 1.22063 -0.00052
25 Bend 1 2 3 122.93983 0.00032
26 Bend 1 2 12 121.60559 -0.00002
27 Bend 1 6 5 123.35463 0.00006
28 Bend 1 6 14 121.04972 -0.00006
29 Bend 1 9 10 125.10507 0.00084
30 Bend 1 9 11 117.25287 0.00014
31 Bend 2 1 6 115.04830 -0.00049
32 Bend 2 1 9 122.78420 0.00022
33 Bend 2 3 4 119.75789 0.00020
34 Bend 2 3 7 119.58262 -0.00041
35 Bend 2 12 23 118.58247 0.00006
36 Bend 2 12 24 116.19758 -0.00076
37 Bend 3 2 12 115.44749 -0.00030
38 Bend 3 4 5 119.47452 -0.00005
39 Bend 3 4 13 117.24078 -0.00003
40 Bend 4 3 7 120.65930 0.00021
41 Bend 4 5 6 119.40521 -0.00003
42 Bend 4 5 8 122.00838 0.00035
43 Bend 4 13 22 111.41890 0.00087
44 Bend 5 4 13 123.28464 0.00008
45 Bend 5 6 14 115.57859 0.00000
46 Bend 6 1 9 122.15280 0.00027
47 Bend 6 5 8 118.58473 -0.00032
48 Bend 6 14 18 116.69241 0.00048
49 Bend 6 14 19 118.06470 0.00036
50 Bend 9 10 15 110.06710 -0.00011
51 Bend 9 10 16 107.25361 -0.00005
52 Bend 9 10 17 110.19928 -0.00016
53 Bend 9 11 20 116.74893 0.00031
54 Bend 9 11 21 116.24336 -0.00056
55 Bend 10 9 11 117.64141 -0.00099
56 Bend 15 10 16 110.19525 0.00028
57 Bend 15 10 17 109.84471 -0.00004
58 Bend 16 10 17 109.24180 0.00007
59 Bend 18 14 19 125.22349 -0.00083
60 Bend 20 11 21 127.00767 0.00024
61 Bend 23 12 24 125.21964 0.00070
62 Torsion 1 2 3 4 1.44852 -0.00010
63 Torsion 1 2 3 7 -178.70883 0.00002
64 Torsion 1 2 12 23 -21.64003 0.00032
65 Torsion 1 2 12 24 158.55209 0.00010
66 Torsion 1 6 5 4 1.15268 -0.00025
67 Torsion 1 6 5 8 -178.38494 -0.00016
68 Torsion 1 6 14 18 145.66601 -0.00008
69 Torsion 1 6 14 19 -35.85145 0.00011
70 Torsion 1 9 10 15 121.12492 0.00042
71 Torsion 1 9 10 16 1.23709 0.00017
72 Torsion 1 9 10 17 -117.57666 0.00020
73 Torsion 1 9 11 20 1.27825 -0.00027
74 Torsion 1 9 11 21 -178.78734 -0.00004
75 Torsion 2 1 6 5 -0.28348 0.00027
76 Torsion 2 1 6 14 -178.71351 0.00041
77 Torsion 2 1 9 10 -87.91087 -0.00042
78 Torsion 2 1 9 11 92.38927 -0.00006
79 Torsion 2 3 4 5 -0.52084 0.00014
80 Torsion 2 3 4 13 179.56580 0.00012
81 Torsion 3 2 1 6 -1.02910 -0.00009
82 Torsion 3 2 1 9 -179.66088 0.00011
83 Torsion 3 2 12 23 159.30159 0.00043
84 Torsion 3 2 12 24 -20.50628 0.00021
85 Torsion 3 4 5 6 -0.72694 0.00003
86 Torsion 3 4 5 8 178.79425 -0.00007
87 Torsion 3 4 13 22 -178.08988 0.00001
88 Torsion 4 3 2 12 -179.50706 -0.00022
89 Torsion 4 5 6 14 179.66153 -0.00038
90 Torsion 5 4 3 7 179.63823 0.00002
91 Torsion 5 4 13 22 2.00035 -0.00001
92 Torsion 5 6 1 9 178.35786 0.00007
93 Torsion 5 6 14 18 -32.88016 0.00004
94 Torsion 5 6 14 19 145.60238 0.00023
95 Torsion 6 1 2 12 179.98404 0.00003
96 Torsion 6 1 9 10 93.55324 -0.00019
97 Torsion 6 1 9 11 -86.14662 0.00017
98 Torsion 6 5 4 13 179.18092 0.00006
99 Torsion 7 3 2 12 0.33559 -0.00009
100 Torsion 7 3 4 13 -0.27513 -0.00001
101 Torsion 8 5 4 13 -1.29790 -0.00004
102 Torsion 8 5 6 14 0.12391 -0.00029
103 Torsion 9 1 2 12 1.35226 0.00024
104 Torsion 9 1 6 14 -0.07217 0.00021
105 Torsion 10 9 11 20 -178.44457 0.00005
106 Torsion 10 9 11 21 1.48984 0.00029
107 Torsion 11 9 10 15 -59.17628 0.00006
108 Torsion 11 9 10 16 -179.06410 -0.00019
109 Torsion 11 9 10 17 62.12214 -0.00016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.24981E-07
Largest S eigenvalue : 5.91194E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.25D-07 4.89D-07 5.72D-07 2.01D-06 3.95D-06 5.91D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 5050.1
Time prior to 1st pass: 5050.1
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9279208091 -2.44D+03 5.44D-04 2.31D-02 5075.2
d= 0,ls=0.0,diis 2 -1015.9310954145 -3.17D-03 6.25D-05 3.52D-04 5096.8
d= 0,ls=0.0,diis 3 -1015.9311130654 -1.77D-05 3.59D-05 3.71D-04 5118.3
d= 0,ls=0.0,diis 4 -1015.9311220702 -9.00D-06 2.01D-05 2.68D-04 5140.0
d= 0,ls=0.0,diis 5 -1015.9311463489 -2.43D-05 4.52D-06 1.27D-05 5161.6
d= 0,ls=0.0,diis 6 -1015.9311474889 -1.14D-06 2.14D-06 1.08D-06 5183.1
d= 0,ls=0.0,diis 7 -1015.9311475880 -9.91D-08 7.73D-07 2.23D-07 5204.8
Total DFT energy = -1015.931147587967
One electron energy = -4216.325710585809
Coulomb energy = 1904.208575815771
Exchange-Corr. energy = -127.866628704828
Nuclear repulsion energy = 1424.052615886900
Numeric. integr. density = 132.000031941503
Total iterative time = 154.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023529D+01
MO Center= -3.5D-01, 2.4D+00, -1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565247 10 C s 225 0.452885 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274108D+00
MO Center= 2.5D+00, -3.7D-02, -9.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.386863 14 N s 404 0.263556 18 O s
433 0.264502 19 O s 349 0.172413 14 N s
437 0.155484 19 O s 408 0.152462 18 O s
Vector 20 Occ=2.000000D+00 E=-1.271368D+00
MO Center= -2.7D+00, 2.7D-01, 6.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.386840 12 N s 530 0.266163 23 O s
559 0.260313 24 O s 291 0.162520 12 N s
534 0.157700 23 O s
Vector 21 Occ=2.000000D+00 E=-1.261583D+00
MO Center= 4.8D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400786 11 N s 491 0.249861 21 O s
462 0.237503 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129773D+00
MO Center= -3.3D-01, -3.9D+00, -3.9D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505175 13 O s 320 0.350563 13 O s
312 -0.171551 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101807D+00
MO Center= 2.6D+00, -3.0D-02, -9.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.355801 18 O s 433 -0.355526 19 O s
437 -0.247051 19 O s 408 0.245676 18 O s
347 -0.167215 14 N py
Vector 24 Occ=2.000000D+00 E=-1.098417D+00
MO Center= -2.8D+00, 2.6D-01, 6.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.356147 24 O s 530 -0.352012 23 O s
534 -0.254632 23 O s 563 0.251969 24 O s
289 -0.167483 12 N py
Vector 25 Occ=2.000000D+00 E=-1.079490D+00
MO Center= 5.7D-01, 2.1D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350325 21 O s 462 -0.346707 20 O s
466 -0.257675 20 O s 495 0.254765 21 O s
260 0.203027 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015789D+00
MO Center= 6.8D-02, 1.2D+00, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400802 9 N s 204 0.249676 9 N s
6 0.177182 1 C s 208 -0.151000 9 N s
Vector 27 Occ=2.000000D+00 E=-9.412601D-01
MO Center= -1.1D-01, -8.3D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221986 6 C s 35 0.211587 2 C s
122 0.186185 5 C s 64 0.179466 3 C s
200 -0.152538 9 N s
Vector 28 Occ=2.000000D+00 E=-8.757738D-01
MO Center= -1.7D-01, -7.6D-01, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263234 2 C s 151 -0.255877 6 C s
64 0.168171 3 C s 353 0.165301 14 N s
295 -0.158241 12 N s 122 -0.155044 5 C s
Vector 29 Occ=2.000000D+00 E=-8.348425D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278678 4 C s 6 -0.181826 1 C s
122 0.175154 5 C s 64 0.166811 3 C s
Vector 30 Occ=2.000000D+00 E=-7.739599D-01
MO Center= -7.2D-03, 1.1D+00, -6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.209304 10 C s 258 -0.198882 11 N s
6 0.161834 1 C s 203 -0.153832 9 N pz
Vector 31 Occ=2.000000D+00 E=-7.700048D-01
MO Center= -2.3D-01, 9.6D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.302244 10 C s 6 -0.199712 1 C s
Vector 32 Occ=2.000000D+00 E=-7.556481D-01
MO Center= -2.2D-02, -1.5D+00, -3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281913 5 C s 64 -0.259251 3 C s
345 -0.157105 14 N s
Vector 33 Occ=2.000000D+00 E=-6.993216D-01
MO Center= -4.4D-01, -1.1D+00, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.216549 4 C s 318 0.155910 13 O py
Vector 34 Occ=2.000000D+00 E=-6.501290D-01
MO Center= -2.2D-01, -6.2D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.154459 12 N s
Vector 35 Occ=2.000000D+00 E=-6.379527D-01
MO Center= 3.1D-01, -2.9D-01, -3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.220897 14 N s 408 -0.173079 18 O s
437 -0.172343 19 O s 404 -0.167634 18 O s
433 -0.165693 19 O s
Vector 36 Occ=2.000000D+00 E=-6.184994D-01
MO Center= -8.6D-02, -9.8D-01, -2.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.152281 24 O s 16 0.151241 1 C py
Vector 37 Occ=2.000000D+00 E=-5.962715D-01
MO Center= -1.2D-01, -3.9D-01, -1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.239878 9 N s 534 -0.172154 23 O s
266 -0.169102 11 N s
Vector 38 Occ=2.000000D+00 E=-5.860848D-01
MO Center= 5.1D-01, 1.5D+00, 1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.320203 9 N s 466 -0.263863 20 O s
462 -0.240396 20 O s 258 0.237250 11 N s
495 -0.229441 21 O s 491 -0.207025 21 O s
266 -0.203702 11 N s 262 0.158113 11 N s
Vector 39 Occ=2.000000D+00 E=-5.788389D-01
MO Center= 7.8D-02, -3.5D-02, -1.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.167589 9 N s 353 0.163507 14 N s
346 0.153231 14 N px
Vector 40 Occ=2.000000D+00 E=-5.732177D-01
MO Center= -1.3D+00, -1.8D-01, 1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.252178 12 N pz 286 0.166158 12 N pz
294 0.150508 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.668491D-01
MO Center= 3.4D-01, 1.1D+00, 6.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.261806 11 N px 255 0.172552 11 N px
263 0.162352 11 N px
Vector 42 Occ=2.000000D+00 E=-5.650625D-01
MO Center= 1.7D+00, -1.2D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.244169 14 N pz 435 0.162255 19 O py
344 0.160560 14 N pz 408 -0.160029 18 O s
437 0.159190 19 O s
Vector 43 Occ=2.000000D+00 E=-5.577994D-01
MO Center= -1.7D+00, -7.2D-01, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237412 24 O s 559 0.199805 24 O s
288 0.185206 12 N px 560 -0.159785 24 O px
Vector 44 Occ=2.000000D+00 E=-5.541863D-01
MO Center= -2.9D-02, 1.7D+00, -6.6D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.182165 21 O s 260 -0.153180 11 N py
491 0.153764 21 O s
Vector 45 Occ=2.000000D+00 E=-5.494156D-01
MO Center= 8.0D-01, -6.5D-02, -4.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.199882 14 N py 437 -0.186690 19 O s
408 0.160929 18 O s 534 -0.152477 23 O s
Vector 46 Occ=2.000000D+00 E=-5.320329D-01
MO Center= -5.6D-02, -3.5D-01, 9.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.163267 11 N s
Vector 47 Occ=2.000000D+00 E=-5.155544D-01
MO Center= -2.0D-01, 6.3D-01, 6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.176944 20 O s 495 -0.174075 21 O s
260 0.157945 11 N py 493 -0.152354 21 O py
Vector 48 Occ=2.000000D+00 E=-4.858664D-01
MO Center= -5.1D-01, -2.2D-01, -1.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.157438 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804639D-01
MO Center= -3.1D-01, -2.6D+00, -3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.236241 13 O pz 101 -0.228143 4 C s
16 -0.225340 1 C py 323 0.205206 13 O pz
96 0.200904 4 C pz 266 0.195556 11 N s
315 0.160975 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.709922D-01
MO Center= -7.4D-02, -1.1D+00, -3.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.140415 3 C px 230 0.130496 10 C px
186 0.127243 8 H s
Vector 51 Occ=2.000000D+00 E=-4.564916D-01
MO Center= -2.6D-01, 1.2D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.215958 10 C px 370 -0.160393 15 H s
226 0.153213 10 C px
Vector 52 Occ=2.000000D+00 E=-4.447151D-01
MO Center= -3.2D-01, 1.9D+00, -1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -0.222755 10 C py 380 0.222818 16 H s
266 -0.192631 11 N s 227 -0.159497 10 C py
379 0.153283 16 H s 101 0.152099 4 C s
Vector 53 Occ=2.000000D+00 E=-4.353016D-01
MO Center= -4.1D-01, -3.2D+00, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.253790 13 O px 320 -0.220319 13 O s
321 0.199295 13 O px 313 0.177823 13 O px
94 -0.167234 4 C px 98 -0.161063 4 C px
Vector 54 Occ=2.000000D+00 E=-4.144698D-01
MO Center= -1.9D-01, -1.3D+00, -3.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.269587 11 N s 101 -0.238408 4 C s
16 -0.228296 1 C py 319 -0.227106 13 O pz
323 -0.201987 13 O pz 9 0.161434 1 C pz
154 0.159293 6 C pz 315 -0.155115 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.601802D-01
MO Center= 4.3D-01, -5.4D-01, -2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.205976 18 O py 410 0.189441 18 O py
405 0.179441 18 O px 409 0.163372 18 O px
561 0.150316 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568729D-01
MO Center= 2.0D+00, 1.8D-01, -8.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.329360 1 C py 436 0.253405 19 O pz
407 -0.249846 18 O pz 101 0.241428 4 C s
440 0.234524 19 O pz 411 -0.224235 18 O pz
160 -0.208176 6 C px 208 -0.187362 9 N s
432 0.174529 19 O pz 403 -0.172033 18 O pz
Vector 57 Occ=2.000000D+00 E=-3.547621D-01
MO Center= -1.8D+00, 4.8D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.241777 23 O pz 537 0.223238 23 O pz
531 -0.188612 23 O px 535 -0.178115 23 O px
529 0.167256 23 O pz
Vector 58 Occ=2.000000D+00 E=-3.509532D-01
MO Center= -4.5D-01, 2.3D-01, -2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.244069 19 O px 438 0.228947 19 O px
295 0.211114 12 N s 353 0.202984 14 N s
562 0.186451 24 O pz 430 0.170826 19 O px
566 0.170128 24 O pz 45 -0.154654 2 C py
Vector 59 Occ=2.000000D+00 E=-3.507555D-01
MO Center= -1.5D-01, 3.3D-01, -9.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.179220 19 O px 531 0.175956 23 O px
160 -0.173051 6 C px 44 -0.169006 2 C px
438 0.167004 19 O px 535 0.166466 23 O px
295 -0.156458 12 N s 562 -0.156202 24 O pz
Vector 60 Occ=2.000000D+00 E=-3.434416D-01
MO Center= 4.3D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.402368 9 N s 494 0.273813 21 O pz
498 0.249440 21 O pz 16 -0.226896 1 C py
465 0.208156 20 O pz 101 -0.197922 4 C s
490 0.192006 21 O pz 469 0.180136 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.355652D-01
MO Center= -8.1D-01, 2.0D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.241127 24 O py 565 0.217792 24 O py
531 0.182597 23 O px 535 0.171703 23 O px
557 0.168097 24 O py 406 -0.166735 18 O py
Vector 62 Occ=2.000000D+00 E=-3.270851D-01
MO Center= 2.7D-01, 1.9D+00, 1.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.277656 20 O px 492 -0.269781 21 O px
467 0.252164 20 O px 496 -0.244139 21 O px
459 0.191129 20 O px 488 -0.185673 21 O px
Vector 63 Occ=2.000000D+00 E=-3.219493D-01
MO Center= 3.0D-01, -6.0D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.170388 9 N s 434 0.167348 19 O px
438 0.161687 19 O px 125 -0.157854 5 C pz
Vector 64 Occ=2.000000D+00 E=-3.175672D-01
MO Center= 2.9D-01, 6.6D-01, 9.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.231035 20 O py 266 -0.223209 11 N s
468 0.206359 20 O py 494 -0.202279 21 O pz
10 0.196190 1 C s 498 -0.189863 21 O pz
208 0.175668 9 N s 460 0.162331 20 O py
Vector 65 Occ=2.000000D+00 E=-2.944356D-01
MO Center= -4.6D-02, 1.3D+00, 1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.311618 9 N px 205 0.306209 9 N px
197 0.209834 9 N px 11 -0.152216 1 C px
Vector 66 Occ=2.000000D+00 E=-2.920922D-01
MO Center= 3.3D-02, -2.9D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.171850 1 C pz 319 0.164945 13 O pz
494 -0.163060 21 O pz 464 0.161970 20 O py
323 0.157999 13 O pz 498 -0.155409 21 O pz
Vector 67 Occ=0.000000D+00 E=-1.341719D-01
MO Center= -5.4D-01, -6.0D-01, -8.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.209243 12 N pz 129 0.194125 5 C pz
71 -0.191065 3 C pz 290 0.185027 12 N pz
537 -0.170924 23 O pz 566 -0.160514 24 O pz
67 -0.159155 3 C pz 352 -0.159506 14 N pz
125 0.157144 5 C pz 16 -0.155006 1 C py
Vector 68 Occ=0.000000D+00 E=-1.265393D-01
MO Center= 3.7D-01, -6.3D-02, -3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.246286 1 C py 266 -0.244074 11 N s
101 0.240031 4 C s 352 -0.237093 14 N pz
13 0.231179 1 C pz 348 -0.207438 14 N pz
294 -0.191196 12 N pz 411 0.185495 18 O pz
440 0.174754 19 O pz 290 -0.166667 12 N pz
Vector 69 Occ=0.000000D+00 E=-6.434671D-02
MO Center= 4.3D-01, 1.2D+00, 7.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.507592 14 N s 263 0.379581 11 N px
17 0.327358 1 C pz 259 0.321865 11 N px
295 -0.242107 12 N s 496 -0.232627 21 O px
467 -0.224013 20 O px 255 0.215602 11 N px
162 -0.202797 6 C pz 492 -0.198787 21 O px
Vector 70 Occ=0.000000D+00 E=-6.051052D-02
MO Center= 3.0D-01, -3.7D-01, -2.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.384197 11 N s 100 -0.306142 4 C pz
17 -0.287913 1 C pz 162 0.251583 6 C pz
158 0.236813 6 C pz 96 -0.214682 4 C pz
13 -0.202458 1 C pz 44 -0.200334 2 C px
353 0.198214 14 N s 263 0.195315 11 N px
Vector 71 Occ=0.000000D+00 E=-5.162303D-02
MO Center= -6.3D-01, -8.5D-01, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.476792 5 C pz 162 -0.468246 6 C pz
42 0.341972 2 C pz 46 0.315617 2 C pz
129 0.273756 5 C pz 158 -0.258422 6 C pz
294 -0.247661 12 N pz 38 0.221141 2 C pz
160 -0.218466 6 C px 290 -0.213486 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.092334D-02
MO Center= 9.1D-01, -4.5D+00, -8.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.227971 8 H s 518 1.066452 22 H s
131 -0.902561 5 C px 101 -0.716686 4 C s
517 0.622940 22 H s 160 0.589362 6 C px
103 0.502274 4 C py 295 -0.497378 12 N s
44 -0.430740 2 C px 97 -0.428826 4 C s
Vector 73 Occ=0.000000D+00 E=-1.325942D-02
MO Center= -9.3D-01, 4.4D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.011022 10 C s 382 -2.303657 16 H s
208 -1.370442 9 N s 178 -1.174608 7 H s
233 1.147493 10 C s 353 1.092849 14 N s
160 -0.946037 6 C px 73 -0.939968 3 C px
44 0.843287 2 C px 74 -0.708307 3 C py
Vector 74 Occ=0.000000D+00 E= 1.960959D-03
MO Center= 7.9D-01, -1.9D+00, -9.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.566285 8 H s 131 -2.866170 5 C px
16 -2.528731 1 C py 73 -2.316081 3 C px
178 -2.311226 7 H s 101 -2.059868 4 C s
208 1.623970 9 N s 160 1.608677 6 C px
15 -1.564467 1 C px 237 -1.482556 10 C s
Vector 75 Occ=0.000000D+00 E= 6.626937D-03
MO Center= -2.4D+00, -2.0D+00, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.189120 7 H s 73 2.940285 3 C px
44 -1.578807 2 C px 72 -1.571282 3 C s
15 1.476789 1 C px 101 -1.232825 4 C s
74 1.136845 3 C py 131 1.120853 5 C px
353 1.044473 14 N s 382 -1.017193 16 H s
Vector 76 Occ=0.000000D+00 E= 1.107004D-02
MO Center= 2.7D-01, 4.9D-01, -1.5D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.796342 10 C s 188 3.287044 8 H s
131 -2.641885 5 C px 160 2.555467 6 C px
353 -1.533236 14 N s 392 -1.471853 17 H s
372 -1.457930 15 H s 295 -1.389640 12 N s
103 -1.345663 4 C py 518 -1.334192 22 H s
Vector 77 Occ=0.000000D+00 E= 2.714611D-02
MO Center= 1.4D-01, 7.1D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.176299 16 H s 295 2.541534 12 N s
208 -2.390135 9 N s 17 2.141033 1 C pz
160 -1.795443 6 C px 392 -1.791508 17 H s
46 -1.557836 2 C pz 372 -1.465056 15 H s
211 -1.370230 9 N pz 269 -1.352032 11 N pz
Vector 78 Occ=0.000000D+00 E= 3.333582D-02
MO Center= -3.7D-01, 5.4D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.429993 2 C px 160 3.067147 6 C px
353 -2.942704 14 N s 295 2.769419 12 N s
392 2.461455 17 H s 372 -1.703714 15 H s
45 -1.667416 2 C py 178 1.643067 7 H s
188 -1.499705 8 H s 15 -1.064549 1 C px
Vector 79 Occ=0.000000D+00 E= 3.820223D-02
MO Center= -4.7D-01, -2.6D-01, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.256105 15 H s 162 1.579561 6 C pz
133 -1.527658 5 C pz 16 1.452756 1 C py
382 -1.291625 16 H s 392 -1.197783 17 H s
101 1.134878 4 C s 266 -1.005288 11 N s
296 -0.882921 12 N px 238 0.857123 10 C px
Vector 80 Occ=0.000000D+00 E= 4.929369D-02
MO Center= -2.9D-01, 4.0D-01, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.617959 4 C py 237 3.546696 10 C s
44 -3.103554 2 C px 101 -2.710025 4 C s
132 -2.677135 5 C py 372 -2.615302 15 H s
16 -2.274411 1 C py 188 -2.097395 8 H s
518 2.010334 22 H s 15 1.982673 1 C px
Vector 81 Occ=0.000000D+00 E= 5.616350D-02
MO Center= 2.9D-01, -2.5D+00, -8.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.619377 6 C px 103 2.492724 4 C py
518 2.355488 22 H s 132 2.127609 5 C py
178 2.100889 7 H s 372 2.102142 15 H s
324 1.977815 13 O s 15 -1.966909 1 C px
188 1.928430 8 H s 392 -1.841477 17 H s
Vector 82 Occ=0.000000D+00 E= 6.098133D-02
MO Center= 2.3D-01, -4.8D-01, -8.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.121839 6 C px 16 -3.926365 1 C py
237 3.911203 10 C s 188 -3.091757 8 H s
353 -2.692816 14 N s 208 2.642162 9 N s
15 -2.534649 1 C px 392 -2.436306 17 H s
178 -2.259077 7 H s 162 -2.162290 6 C pz
Vector 83 Occ=0.000000D+00 E= 6.763894D-02
MO Center= -8.5D-01, -1.1D+00, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 3.888344 12 N s 16 -3.777972 1 C py
237 3.314998 10 C s 103 -3.291438 4 C py
266 3.119306 11 N s 101 -2.823916 4 C s
46 -2.633370 2 C pz 44 2.295305 2 C px
45 -2.243885 2 C py 162 -2.247039 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.917429D-02
MO Center= 1.3D-01, -1.2D+00, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.980807 1 C py 132 2.305749 5 C py
353 2.207602 14 N s 295 -2.179066 12 N s
101 2.138454 4 C s 372 -1.811762 15 H s
46 1.740348 2 C pz 162 1.689966 6 C pz
75 -1.613065 3 C pz 382 1.559947 16 H s
Vector 85 Occ=0.000000D+00 E= 7.480876D-02
MO Center= 9.9D-02, -9.1D-01, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.518794 5 C py 188 3.516789 8 H s
295 -2.795282 12 N s 44 -2.442946 2 C px
382 -2.376872 16 H s 161 -2.312046 6 C py
392 2.208119 17 H s 178 -2.144205 7 H s
266 -2.122740 11 N s 17 1.932946 1 C pz
Vector 86 Occ=0.000000D+00 E= 8.216074D-02
MO Center= 7.9D-02, -2.7D-01, -6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.171000 1 C py 160 -4.567463 6 C px
101 4.337517 4 C s 208 -3.538772 9 N s
103 3.027692 4 C py 210 2.440971 9 N py
132 2.415588 5 C py 162 2.206623 6 C pz
353 2.113915 14 N s 73 -1.940187 3 C px
Vector 87 Occ=0.000000D+00 E= 8.823999D-02
MO Center= 2.1D-04, -1.0D+00, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.651933 10 C s 16 -4.577040 1 C py
208 -4.047645 9 N s 101 -4.006652 4 C s
266 3.067462 11 N s 104 2.675535 4 C pz
239 -1.775518 10 C py 161 -1.735370 6 C py
178 -1.653264 7 H s 269 -1.636632 11 N pz
Vector 88 Occ=0.000000D+00 E= 8.945269D-02
MO Center= -9.6D-01, -1.4D+00, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.112375 14 N s 295 -4.865375 12 N s
162 3.315077 6 C pz 567 3.224856 24 O s
237 3.110218 10 C s 102 -2.786229 4 C px
131 2.733247 5 C px 160 -2.654369 6 C px
133 -2.391356 5 C pz 103 -2.336581 4 C py
Vector 89 Occ=0.000000D+00 E= 9.441065D-02
MO Center= 2.6D-01, -6.6D-01, -7.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.269315 1 C py 101 7.380458 4 C s
208 -7.243074 9 N s 188 -6.992638 8 H s
266 -6.493480 11 N s 103 6.075527 4 C py
131 5.772960 5 C px 353 -4.986433 14 N s
44 4.047451 2 C px 161 3.842694 6 C py
Vector 90 Occ=0.000000D+00 E= 9.886526D-02
MO Center= -8.0D-01, -7.9D-01, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.094552 10 C s 15 -6.485149 1 C px
16 -6.412935 1 C py 73 -5.837411 3 C px
131 -5.724135 5 C px 178 -5.468509 7 H s
101 -4.994079 4 C s 74 -4.823565 3 C py
160 4.671513 6 C px 188 4.420981 8 H s
Vector 91 Occ=0.000000D+00 E= 1.049889D-01
MO Center= -6.7D-02, -5.6D-01, -6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.504663 14 N s 237 4.331756 10 C s
412 -3.394961 18 O s 73 3.188698 3 C px
131 3.194831 5 C px 178 2.658274 7 H s
160 -2.608942 6 C px 295 -2.600061 12 N s
102 -2.403852 4 C px 392 -2.414805 17 H s
Vector 92 Occ=0.000000D+00 E= 1.065391D-01
MO Center= 5.5D-01, -4.8D-01, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.094565 5 C px 73 4.679363 3 C px
188 -4.091206 8 H s 412 3.724120 18 O s
295 3.631333 12 N s 178 3.505742 7 H s
266 3.166461 11 N s 102 -2.604863 4 C px
470 -2.553225 20 O s 268 -2.539507 11 N py
Vector 93 Occ=0.000000D+00 E= 1.104498D-01
MO Center= -1.0D+00, 2.7D-02, -7.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.187546 10 C s 16 7.761039 1 C py
101 6.512062 4 C s 266 -5.384498 11 N s
74 4.852774 3 C py 178 4.572540 7 H s
211 4.441133 9 N pz 295 4.026051 12 N s
73 3.745109 3 C px 132 3.296056 5 C py
Vector 94 Occ=0.000000D+00 E= 1.141460D-01
MO Center= -6.1D-01, -6.7D-01, -3.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.739053 4 C s 237 -5.758254 10 C s
266 -5.484835 11 N s 178 -5.304478 7 H s
160 -5.133713 6 C px 14 4.841741 1 C s
131 4.774488 5 C px 16 4.460380 1 C py
208 4.405125 9 N s 72 4.012189 3 C s
Vector 95 Occ=0.000000D+00 E= 1.175794D-01
MO Center= -1.6D-01, 5.7D-01, -8.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.159344 10 C s 295 -5.127817 12 N s
131 -3.829321 5 C px 188 3.161129 8 H s
392 -3.022178 17 H s 44 -2.793391 2 C px
382 -2.463605 16 H s 103 2.436162 4 C py
210 -2.397748 9 N py 211 2.375271 9 N pz
Vector 96 Occ=0.000000D+00 E= 1.253150D-01
MO Center= 4.7D-01, -1.6D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.947820 11 N py 470 5.305606 20 O s
353 4.707265 14 N s 499 -3.946034 21 O s
266 -3.560761 11 N s 15 3.097668 1 C px
101 2.847428 4 C s 160 -2.740755 6 C px
297 2.410639 12 N py 16 2.387380 1 C py
Vector 97 Occ=0.000000D+00 E= 1.295992D-01
MO Center= -2.8D-01, 1.4D+00, -7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.335449 9 N s 266 -11.059956 11 N s
382 -6.454479 16 H s 237 -6.050640 10 C s
17 -5.629338 1 C pz 211 4.718099 9 N pz
269 4.741417 11 N pz 372 4.417119 15 H s
160 4.229160 6 C px 392 4.063440 17 H s
Vector 98 Occ=0.000000D+00 E= 1.355614D-01
MO Center= 1.2D-01, 1.0D+00, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.922719 1 C py 101 19.170304 4 C s
266 -11.633087 11 N s 160 -9.903739 6 C px
237 -9.506010 10 C s 132 6.890682 5 C py
43 -5.911229 2 C s 72 5.809446 3 C s
46 -5.571189 2 C pz 74 5.511643 3 C py
Vector 99 Occ=0.000000D+00 E= 1.368948D-01
MO Center= -7.0D-01, -1.7D-01, -4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.652598 6 C pz 208 -5.071834 9 N s
238 4.645759 10 C px 392 -4.531046 17 H s
133 -4.290033 5 C pz 372 4.121564 15 H s
178 -3.940230 7 H s 266 3.416632 11 N s
104 3.319430 4 C pz 17 -3.276726 1 C pz
Vector 100 Occ=0.000000D+00 E= 1.383831D-01
MO Center= -6.7D-01, -6.6D-01, -4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.117739 2 C px 16 9.825986 1 C py
101 9.621887 4 C s 15 -7.485351 1 C px
266 -7.421683 11 N s 132 7.004212 5 C py
73 -6.098770 3 C px 567 -5.820867 24 O s
295 5.244181 12 N s 159 -5.169297 6 C s
Vector 101 Occ=0.000000D+00 E= 1.445972D-01
MO Center= -4.7D-01, 4.9D-01, -7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.443731 1 C py 208 -10.958991 9 N s
101 10.746541 4 C s 160 -10.287710 6 C px
237 -8.304565 10 C s 353 8.014767 14 N s
162 6.132040 6 C pz 15 5.942457 1 C px
74 5.446210 3 C py 46 5.360738 2 C pz
Vector 102 Occ=0.000000D+00 E= 1.479586D-01
MO Center= -2.5D-01, 2.0D-02, -8.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.853781 1 C py 101 11.910645 4 C s
44 9.058038 2 C px 132 8.105156 5 C py
237 -7.749694 10 C s 15 -6.512969 1 C px
208 -6.073614 9 N s 159 -5.761351 6 C s
102 5.680666 4 C px 295 5.414258 12 N s
Vector 103 Occ=0.000000D+00 E= 1.533754D-01
MO Center= -3.6D-01, -4.8D-01, 7.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.741736 6 C px 131 -5.584845 5 C px
15 -5.328274 1 C px 353 -5.295798 14 N s
188 4.517527 8 H s 44 4.245691 2 C px
567 -3.984619 24 O s 296 -3.676700 12 N px
16 -3.520769 1 C py 268 -3.311567 11 N py
Vector 104 Occ=0.000000D+00 E= 1.560980D-01
MO Center= 6.6D-01, 2.4D-01, -6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.258773 14 N s 266 8.904694 11 N s
208 -7.686569 9 N s 237 -7.292843 10 C s
160 -5.117514 6 C px 499 -4.742784 21 O s
470 4.429470 20 O s 269 -4.001261 11 N pz
211 -3.865265 9 N pz 103 3.626167 4 C py
Vector 105 Occ=0.000000D+00 E= 1.606562D-01
MO Center= 4.3D-01, 9.0D-01, -9.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.163840 14 N s 295 -6.395317 12 N s
45 6.350843 2 C py 441 -6.310864 19 O s
392 -5.484696 17 H s 44 -5.128885 2 C px
16 -4.384478 1 C py 101 -4.365582 4 C s
132 -3.850123 5 C py 74 -3.806757 3 C py
Vector 106 Occ=0.000000D+00 E= 1.667802D-01
MO Center= -5.5D-01, 3.5D-01, -5.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.146712 1 C py 101 10.870229 4 C s
266 -10.351691 11 N s 295 -10.206020 12 N s
74 7.652275 3 C py 132 6.242659 5 C py
103 -5.208498 4 C py 567 4.337211 24 O s
237 -4.066163 10 C s 441 -3.897471 19 O s
Vector 107 Occ=0.000000D+00 E= 1.726139D-01
MO Center= 4.4D-01, -1.3D-01, -2.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.302970 14 N s 266 -8.208306 11 N s
103 7.314418 4 C py 412 -6.798314 18 O s
46 5.946274 2 C pz 160 -5.340034 6 C px
208 5.023989 9 N s 74 -4.506751 3 C py
237 4.306175 10 C s 188 -4.270826 8 H s
Vector 108 Occ=0.000000D+00 E= 1.751008D-01
MO Center= -4.1D-01, -6.2D-03, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.257907 6 C px 353 -11.357233 14 N s
208 9.545477 9 N s 16 -7.088988 1 C py
101 -5.737205 4 C s 17 -5.597582 1 C pz
237 4.959632 10 C s 15 -4.830706 1 C px
46 4.817132 2 C pz 441 4.705063 19 O s
Vector 109 Occ=0.000000D+00 E= 1.791407D-01
MO Center= -2.8D-01, -1.1D+00, -9.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.231070 12 N s 16 10.796164 1 C py
44 10.185425 2 C px 17 9.482506 1 C pz
46 -9.179874 2 C pz 101 8.496333 4 C s
45 -8.349537 2 C py 74 8.051908 3 C py
208 -7.911159 9 N s 162 -7.235582 6 C pz
Vector 110 Occ=0.000000D+00 E= 1.804419D-01
MO Center= -1.4D-01, -6.1D-01, -2.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.210660 11 N s 16 -13.230007 1 C py
101 -11.795195 4 C s 103 -7.444503 4 C py
538 5.726864 23 O s 72 -5.592672 3 C s
131 -5.519179 5 C px 211 -4.905220 9 N pz
237 4.864638 10 C s 295 -4.686573 12 N s
Vector 111 Occ=0.000000D+00 E= 1.858797D-01
MO Center= -3.5D-01, -3.4D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.596821 12 N s 208 12.180305 9 N s
44 9.668769 2 C px 17 -8.843659 1 C pz
162 8.292184 6 C pz 441 -6.886501 19 O s
15 -6.785666 1 C px 355 6.524479 14 N py
45 -5.785645 2 C py 266 -5.648267 11 N s
Vector 112 Occ=0.000000D+00 E= 1.866515D-01
MO Center= -1.7D-01, -1.0D+00, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.234477 12 N s 160 13.967565 6 C px
44 13.731747 2 C px 353 -11.901563 14 N s
15 -8.623169 1 C px 162 -6.512878 6 C pz
567 -6.016167 24 O s 161 5.674313 6 C py
103 5.539160 4 C py 132 -5.358560 5 C py
Vector 113 Occ=0.000000D+00 E= 1.958778D-01
MO Center= -2.8D-01, 4.9D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.535194 11 N s 237 16.166763 10 C s
16 -14.801740 1 C py 101 -14.822043 4 C s
208 -10.332430 9 N s 132 -5.992256 5 C py
268 -5.663603 11 N py 14 -4.905152 1 C s
239 -4.489968 10 C py 162 -4.340808 6 C pz
Vector 114 Occ=0.000000D+00 E= 2.101746D-01
MO Center= 2.8D-01, 4.0D-02, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.570689 1 C py 101 7.192779 4 C s
208 -7.199781 9 N s 160 -6.567117 6 C px
353 5.647465 14 N s 237 -4.597922 10 C s
295 -4.000593 12 N s 74 3.906567 3 C py
412 -3.833227 18 O s 355 -3.746638 14 N py
Vector 115 Occ=0.000000D+00 E= 2.109499D-01
MO Center= 4.8D-01, -2.4D-01, 6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.637280 1 C py 101 17.589683 4 C s
353 -12.193908 14 N s 295 -10.579135 12 N s
266 -10.274197 11 N s 237 -9.230165 10 C s
132 8.246613 5 C py 72 7.515883 3 C s
208 -7.440770 9 N s 268 7.061643 11 N py
Vector 116 Occ=0.000000D+00 E= 2.134352D-01
MO Center= -5.6D-01, -5.3D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.438418 14 N s 160 -10.992441 6 C px
44 -5.899660 2 C px 15 5.627203 1 C px
412 -4.259078 18 O s 567 4.233502 24 O s
295 -3.796153 12 N s 17 3.756529 1 C pz
16 -3.323014 1 C py 45 3.049802 2 C py
Vector 117 Occ=0.000000D+00 E= 2.208891D-01
MO Center= 9.2D-01, -2.3D-01, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.586302 2 C px 295 8.276016 12 N s
16 6.886679 1 C py 46 -6.855867 2 C pz
131 6.769888 5 C px 101 5.901544 4 C s
188 -5.641558 8 H s 17 5.099827 1 C pz
159 -4.356571 6 C s 45 -4.120565 2 C py
Vector 118 Occ=0.000000D+00 E= 2.236506D-01
MO Center= -8.9D-02, -3.4D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 6.778183 12 N s 538 -6.320453 23 O s
297 5.936708 12 N py 353 5.226524 14 N s
160 -5.150455 6 C px 73 -5.006152 3 C px
101 4.708648 4 C s 45 -4.580518 2 C py
162 4.345758 6 C pz 16 4.094164 1 C py
Vector 119 Occ=0.000000D+00 E= 2.294721D-01
MO Center= -1.6D-01, -5.1D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.551837 1 C py 101 13.233668 4 C s
17 -11.801249 1 C pz 44 11.466824 2 C px
15 -10.934007 1 C px 266 -10.618658 11 N s
237 -7.565842 10 C s 162 7.460968 6 C pz
159 -7.219479 6 C s 46 7.180819 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.308975D-01
MO Center= -2.4D-01, 3.4D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.606788 14 N s 160 -11.202548 6 C px
17 -7.336252 1 C pz 237 6.834125 10 C s
161 -6.675296 6 C py 162 5.900455 6 C pz
295 5.842109 12 N s 43 -5.416872 2 C s
266 -5.312098 11 N s 470 -5.131604 20 O s
Vector 121 Occ=0.000000D+00 E= 2.390639D-01
MO Center= -2.9D-01, 2.5D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.554041 1 C py 101 12.305892 4 C s
160 -11.589182 6 C px 353 6.984392 14 N s
131 6.697617 5 C px 43 -6.375738 2 C s
266 -6.267582 11 N s 15 5.747379 1 C px
132 5.157735 5 C py 237 -4.713488 10 C s
Vector 122 Occ=0.000000D+00 E= 2.439914D-01
MO Center= -4.4D-01, -1.5D+00, 2.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.794898 1 C py 45 7.084903 2 C py
101 7.058651 4 C s 103 6.919994 4 C py
237 -6.394591 10 C s 132 6.176207 5 C py
208 -5.556026 9 N s 74 -4.980844 3 C py
297 -4.333036 12 N py 43 -3.393862 2 C s
Vector 123 Occ=0.000000D+00 E= 2.481189D-01
MO Center= -9.8D-01, 3.9D-01, 5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.701470 1 C px 44 -9.985046 2 C px
160 -7.517948 6 C px 296 5.657055 12 N px
161 5.138654 6 C py 567 4.767316 24 O s
73 4.542572 3 C px 159 4.390607 6 C s
237 -4.066570 10 C s 538 -4.002824 23 O s
Vector 124 Occ=0.000000D+00 E= 2.542358D-01
MO Center= -5.2D-01, -4.2D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.906020 12 N s 45 -9.086895 2 C py
101 7.734240 4 C s 44 7.556211 2 C px
16 7.496858 1 C py 17 -6.992369 1 C pz
74 6.967445 3 C py 297 6.982863 12 N py
103 -6.838155 4 C py 162 6.637228 6 C pz
Vector 125 Occ=0.000000D+00 E= 2.581192D-01
MO Center= 2.1D-01, -2.7D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.723126 10 C s 16 -8.889966 1 C py
101 -8.694948 4 C s 131 -8.729910 5 C px
208 8.006769 9 N s 74 -5.938959 3 C py
160 5.262223 6 C px 266 -5.124451 11 N s
103 4.824109 4 C py 188 4.761515 8 H s
Vector 126 Occ=0.000000D+00 E= 2.593907D-01
MO Center= -5.2D-02, -1.3D+00, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.974397 1 C py 101 25.770213 4 C s
266 -17.167275 11 N s 132 14.195129 5 C py
17 14.013468 1 C pz 208 -12.357862 9 N s
74 11.253413 3 C py 160 -10.074593 6 C px
43 -7.782131 2 C s 46 -7.647191 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.633742D-01
MO Center= -4.7D-01, 5.8D-01, -4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.598537 10 C s 16 -11.066129 1 C py
101 -10.192292 4 C s 295 9.588791 12 N s
15 7.394382 1 C px 73 5.708345 3 C px
14 -5.462699 1 C s 210 -5.371744 9 N py
72 -5.210931 3 C s 45 -4.730461 2 C py
Vector 128 Occ=0.000000D+00 E= 2.719436D-01
MO Center= -2.2D-01, 2.3D-02, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 16.460562 1 C pz 208 -13.655681 9 N s
16 12.984984 1 C py 46 -12.923621 2 C pz
162 -9.767113 6 C pz 101 9.568779 4 C s
44 6.431639 2 C px 211 -6.180370 9 N pz
295 5.990202 12 N s 75 5.662221 3 C pz
Vector 129 Occ=0.000000D+00 E= 2.752495D-01
MO Center= 6.4D-02, 4.4D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.468677 9 N s 17 11.308798 1 C pz
237 -11.257311 10 C s 233 -8.568959 10 C s
15 8.110014 1 C px 162 -7.409747 6 C pz
266 -7.431850 11 N s 46 -6.908284 2 C pz
211 -5.810185 9 N pz 132 -5.296811 5 C py
Vector 130 Occ=0.000000D+00 E= 2.786421D-01
MO Center= 1.2D-01, -1.2D+00, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.875006 9 N s 266 -5.259639 11 N s
297 4.835724 12 N py 353 -4.766154 14 N s
104 4.696960 4 C pz 74 4.662016 3 C py
161 -4.660120 6 C py 103 -4.596066 4 C py
44 -4.425375 2 C px 499 4.437070 21 O s
Vector 131 Occ=0.000000D+00 E= 2.846101D-01
MO Center= -5.2D-01, -2.7D-02, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.954183 9 N s 16 -20.283116 1 C py
101 -16.871294 4 C s 15 -12.252605 1 C px
353 7.699968 14 N s 160 7.504687 6 C px
161 -7.506784 6 C py 131 -7.256809 5 C px
266 7.054852 11 N s 74 -5.867226 3 C py
Vector 132 Occ=0.000000D+00 E= 2.892017D-01
MO Center= 7.9D-01, 7.0D-02, -7.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 19.050563 14 N s 161 -13.428025 6 C py
208 9.932251 9 N s 441 -9.401157 19 O s
355 9.291849 14 N py 15 -7.888193 1 C px
101 -7.223270 4 C s 295 -7.043690 12 N s
354 -6.989839 14 N px 237 6.549595 10 C s
Vector 133 Occ=0.000000D+00 E= 2.941712D-01
MO Center= -4.2D-01, -1.9D+00, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 13.321045 3 C px 131 11.835799 5 C px
102 -8.794751 4 C px 15 8.302616 1 C px
160 -6.849771 6 C px 178 6.572883 7 H s
266 5.806075 11 N s 188 -5.640658 8 H s
44 -5.383033 2 C px 237 -4.486598 10 C s
Vector 134 Occ=0.000000D+00 E= 2.967947D-01
MO Center= -7.4D-01, -5.6D-01, 9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.970864 1 C py 15 10.082777 1 C px
295 9.968938 12 N s 101 9.637005 4 C s
160 -9.621941 6 C px 43 -9.095777 2 C s
266 -8.137222 11 N s 132 8.005095 5 C py
162 6.568250 6 C pz 237 -5.256928 10 C s
Vector 135 Occ=0.000000D+00 E= 2.984033D-01
MO Center= 3.2D-01, -2.7D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.121101 9 N s 16 -11.054009 1 C py
266 -10.063296 11 N s 131 -9.093075 5 C px
103 -6.788881 4 C py 188 6.401043 8 H s
101 -6.185360 4 C s 160 5.363877 6 C px
130 -5.266818 5 C s 269 4.949473 11 N pz
Vector 136 Occ=0.000000D+00 E= 3.035656D-01
MO Center= 7.0D-01, -8.4D-01, -6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.515111 14 N s 15 -5.210319 1 C px
324 4.921398 13 O s 237 -4.759536 10 C s
412 -4.772490 18 O s 355 -4.692702 14 N py
44 4.230440 2 C px 155 -3.916662 6 C s
159 -3.310816 6 C s 130 -3.106327 5 C s
Vector 137 Occ=0.000000D+00 E= 3.115559D-01
MO Center= 3.0D-03, 5.3D-01, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.039364 9 N s 266 -14.164041 11 N s
16 -11.146982 1 C py 46 5.874936 2 C pz
268 5.637174 11 N py 101 -5.403593 4 C s
269 4.807008 11 N pz 44 -4.114829 2 C px
353 -4.101067 14 N s 567 -4.042521 24 O s
Vector 138 Occ=0.000000D+00 E= 3.143093D-01
MO Center= 6.5D-01, -3.9D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.487526 14 N s 16 9.162233 1 C py
101 9.011154 4 C s 266 -7.570938 11 N s
74 7.482627 3 C py 45 -6.608087 2 C py
43 -5.636095 2 C s 297 5.512252 12 N py
324 -5.341585 13 O s 15 5.239050 1 C px
Vector 139 Occ=0.000000D+00 E= 3.167104D-01
MO Center= -2.9D-01, 3.2D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.515116 1 C py 161 -8.308168 6 C py
295 7.954746 12 N s 132 7.712128 5 C py
43 -7.100918 2 C s 160 -6.954638 6 C px
17 -5.163009 1 C pz 470 -4.968066 20 O s
296 4.910271 12 N px 101 4.837003 4 C s
Vector 140 Occ=0.000000D+00 E= 3.189779D-01
MO Center= 3.6D-02, -7.1D-02, -8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.492610 11 N s 15 10.113121 1 C px
73 8.195146 3 C px 295 7.762318 12 N s
296 6.807511 12 N px 44 -6.681868 2 C px
355 -5.865226 14 N py 211 -5.809826 9 N pz
178 5.582094 7 H s 132 -4.610600 5 C py
Vector 141 Occ=0.000000D+00 E= 3.218517D-01
MO Center= -7.1D-02, -4.1D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.487101 1 C px 160 -10.927714 6 C px
44 -10.124641 2 C px 45 7.827754 2 C py
354 6.982131 14 N px 161 6.894945 6 C py
266 -6.664445 11 N s 237 -6.490234 10 C s
268 6.131415 11 N py 208 -5.808692 9 N s
Vector 142 Occ=0.000000D+00 E= 3.277342D-01
MO Center= -2.4D-01, 6.5D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.540552 11 N s 208 -21.434849 9 N s
269 -7.732788 11 N pz 161 -7.455171 6 C py
295 -7.401591 12 N s 211 -7.344210 9 N pz
268 -5.885916 11 N py 353 5.794827 14 N s
160 -5.725261 6 C px 538 5.402621 23 O s
Vector 143 Occ=0.000000D+00 E= 3.329170D-01
MO Center= -5.4D-02, 1.2D+00, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.633321 11 N s 101 -17.927151 4 C s
16 -13.895949 1 C py 210 -12.833595 9 N py
211 -10.966441 9 N pz 269 -6.908882 11 N pz
14 -6.629851 1 C s 45 -6.399551 2 C py
132 -6.027815 5 C py 297 5.968649 12 N py
Vector 144 Occ=0.000000D+00 E= 3.339359D-01
MO Center= -1.5D-01, 5.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.921713 4 C s 16 18.298057 1 C py
237 -16.744856 10 C s 266 -15.945655 11 N s
210 14.681560 9 N py 44 10.146248 2 C px
160 -9.542692 6 C px 353 8.447765 14 N s
208 -7.980386 9 N s 45 7.009146 2 C py
Vector 145 Occ=0.000000D+00 E= 3.439954D-01
MO Center= -3.9D-01, -4.4D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.176132 9 N s 160 6.284162 6 C px
131 -5.974970 5 C px 74 -5.773946 3 C py
268 5.752167 11 N py 210 -5.098044 9 N py
324 -4.652237 13 O s 353 4.470688 14 N s
297 -4.431493 12 N py 266 -4.095005 11 N s
Vector 146 Occ=0.000000D+00 E= 3.476387D-01
MO Center= -1.8D-01, -4.2D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 41.094172 1 C py 101 36.125908 4 C s
266 -33.243765 11 N s 159 -11.933090 6 C s
237 -11.626988 10 C s 160 -10.318440 6 C px
72 10.161068 3 C s 43 -9.732395 2 C s
132 9.498146 5 C py 211 9.092856 9 N pz
Vector 147 Occ=0.000000D+00 E= 3.515733D-01
MO Center= 1.8D-01, -3.4D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.144805 11 N s 353 11.606989 14 N s
160 8.300160 6 C px 441 -8.302870 19 O s
15 -7.521144 1 C px 101 -7.177486 4 C s
237 -7.104892 10 C s 324 6.836391 13 O s
208 -6.698614 9 N s 355 6.548278 14 N py
Vector 148 Occ=0.000000D+00 E= 3.548613D-01
MO Center= 2.3D-01, 2.8D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.303478 11 N s 160 -12.026128 6 C px
45 -8.590194 2 C py 353 7.567893 14 N s
355 -7.234179 14 N py 43 -6.722158 2 C s
16 6.398321 1 C py 161 -6.051528 6 C py
208 -5.880557 9 N s 237 5.734205 10 C s
Vector 149 Occ=0.000000D+00 E= 3.593500D-01
MO Center= -6.8D-01, -3.0D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.276055 6 C px 45 -10.194103 2 C py
101 -9.624448 4 C s 44 9.237824 2 C px
237 9.096283 10 C s 15 -8.969734 1 C px
16 -7.730175 1 C py 266 7.557631 11 N s
208 6.550518 9 N s 103 -6.118887 4 C py
Vector 150 Occ=0.000000D+00 E= 3.642882D-01
MO Center= -7.0D-01, 6.5D-01, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.533086 11 N s 208 -24.861998 9 N s
353 12.374628 14 N s 237 -12.182868 10 C s
211 -10.757868 9 N pz 210 -8.277885 9 N py
269 -6.305240 11 N pz 295 5.740598 12 N s
161 -5.678829 6 C py 160 -5.052817 6 C px
Vector 151 Occ=0.000000D+00 E= 3.703670D-01
MO Center= 3.6D-01, 5.8D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.559781 11 N s 16 -12.511807 1 C py
268 -11.772586 11 N py 101 -11.217346 4 C s
295 10.186724 12 N s 103 -8.732708 4 C py
45 -8.610364 2 C py 208 -7.576309 9 N s
211 -7.078829 9 N pz 14 -5.850407 1 C s
Vector 152 Occ=0.000000D+00 E= 3.729249D-01
MO Center= 6.3D-01, 4.2D-02, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.425771 11 N s 16 -16.349186 1 C py
101 -16.077605 4 C s 103 -12.580574 4 C py
161 -12.592061 6 C py 211 -10.525203 9 N pz
45 -9.094565 2 C py 295 8.392164 12 N s
297 8.359377 12 N py 14 -8.064709 1 C s
Vector 153 Occ=0.000000D+00 E= 3.783614D-01
MO Center= 6.3D-02, -4.6D-01, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.379131 1 C py 101 18.744179 4 C s
103 11.654708 4 C py 208 -10.994992 9 N s
266 -10.492702 11 N s 45 9.262038 2 C py
17 7.374180 1 C pz 72 6.690925 3 C s
237 -6.673787 10 C s 14 6.403094 1 C s
Vector 154 Occ=0.000000D+00 E= 3.842030D-01
MO Center= 9.8D-02, 1.2D+00, 9.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.313480 9 N s 16 -17.429647 1 C py
101 -14.304573 4 C s 103 -12.922029 4 C py
499 -9.987668 21 O s 44 -9.285127 2 C px
269 8.835184 11 N pz 161 -7.941312 6 C py
567 7.938724 24 O s 297 7.884107 12 N py
Vector 155 Occ=0.000000D+00 E= 3.878534D-01
MO Center= 3.3D-01, 5.2D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 52.019284 11 N s 101 -37.449406 4 C s
16 -32.221997 1 C py 237 16.807121 10 C s
211 -15.664955 9 N pz 44 -15.159678 2 C px
132 -14.021046 5 C py 268 -13.445243 11 N py
208 -12.776835 9 N s 470 -12.576644 20 O s
Vector 156 Occ=0.000000D+00 E= 3.991953D-01
MO Center= -8.5D-01, 4.4D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 27.413179 12 N s 353 16.714450 14 N s
266 -12.751902 11 N s 567 -11.823677 24 O s
208 11.668857 9 N s 538 -9.032446 23 O s
44 8.284643 2 C px 17 -7.788511 1 C pz
43 -6.968745 2 C s 45 -6.897756 2 C py
Vector 157 Occ=0.000000D+00 E= 4.012619D-01
MO Center= -1.0D-01, 6.6D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 18.678552 14 N s 208 -18.236044 9 N s
44 17.654292 2 C px 17 15.411729 1 C pz
16 15.079633 1 C py 211 -13.476184 9 N pz
46 -12.252143 2 C pz 266 11.909183 11 N s
237 10.853224 10 C s 296 -9.755468 12 N px
Vector 158 Occ=0.000000D+00 E= 4.070127D-01
MO Center= 2.2D-01, 5.1D-01, 4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 34.132489 1 C py 101 26.022186 4 C s
208 -20.449097 9 N s 295 19.910579 12 N s
160 -15.567038 6 C px 15 13.327976 1 C px
132 11.282214 5 C py 353 -10.589065 14 N s
43 -10.201440 2 C s 74 10.120860 3 C py
Vector 159 Occ=0.000000D+00 E= 4.161951D-01
MO Center= 9.5D-01, 2.6D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 26.420753 14 N s 160 -19.447219 6 C px
266 -18.017666 11 N s 412 -14.579132 18 O s
15 11.975849 1 C px 354 10.613154 14 N px
210 9.293978 9 N py 208 8.878490 9 N s
44 -8.441404 2 C px 43 -7.407906 2 C s
Vector 160 Occ=0.000000D+00 E= 4.181868D-01
MO Center= -2.5D-01, 1.5D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 35.867191 1 C py 101 32.503558 4 C s
208 -29.306109 9 N s 295 -22.150774 12 N s
160 -19.128338 6 C px 132 13.816626 5 C py
266 -12.113999 11 N s 237 -11.627280 10 C s
15 10.731552 1 C px 74 9.806792 3 C py
Vector 161 Occ=0.000000D+00 E= 4.271435D-01
MO Center= 2.2D-01, 1.2D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.134132 14 N s 208 13.920849 9 N s
17 -11.121946 1 C pz 161 -9.996104 6 C py
266 -9.909144 11 N s 211 9.511785 9 N pz
441 -8.388420 19 O s 237 7.624802 10 C s
10 -7.162150 1 C s 210 -7.113920 9 N py
Vector 162 Occ=0.000000D+00 E= 4.441016D-01
MO Center= -5.9D-01, -1.1D-01, 4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.937412 11 N s 160 -10.989711 6 C px
15 10.357667 1 C px 208 -8.066379 9 N s
44 -7.579049 2 C px 297 -7.539801 12 N py
45 7.202404 2 C py 470 -6.226033 20 O s
68 5.840417 3 C s 209 -5.451436 9 N px
Vector 163 Occ=0.000000D+00 E= 4.472543D-01
MO Center= 1.4D-01, 3.6D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 15.812485 20 O s 237 -10.093119 10 C s
268 7.458831 11 N py 211 -6.644075 9 N pz
567 6.424067 24 O s 353 -6.215330 14 N s
160 6.116555 6 C px 441 5.909690 19 O s
499 -5.731140 21 O s 155 5.503631 6 C s
Vector 164 Occ=0.000000D+00 E= 4.510646D-01
MO Center= -6.7D-01, 6.7D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.532207 11 N s 44 -10.234006 2 C px
499 -9.094883 21 O s 101 -8.910837 4 C s
74 -7.377566 3 C py 159 6.788588 6 C s
103 6.688061 4 C py 132 -6.699401 5 C py
208 -6.640304 9 N s 45 6.137898 2 C py
Vector 165 Occ=0.000000D+00 E= 4.564217D-01
MO Center= -2.0D-01, -1.2D+00, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.487437 1 C py 101 20.302185 4 C s
266 -14.372642 11 N s 74 9.962781 3 C py
295 9.925559 12 N s 44 8.533504 2 C px
208 -7.880645 9 N s 132 7.776358 5 C py
72 7.413366 3 C s 441 7.405785 19 O s
Vector 166 Occ=0.000000D+00 E= 4.622451D-01
MO Center= -4.2D-01, -6.3D-01, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.759588 12 N s 266 12.703264 11 N s
441 -9.527735 19 O s 538 -9.298033 23 O s
10 -8.538344 1 C s 68 -8.226880 3 C s
353 8.049981 14 N s 16 -7.774512 1 C py
210 -7.772512 9 N py 45 -7.453762 2 C py
Vector 167 Occ=0.000000D+00 E= 4.680016D-01
MO Center= -6.9D-01, -1.8D-01, 2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 16.627014 23 O s 160 -12.738287 6 C px
295 -12.798841 12 N s 297 -10.131843 12 N py
16 9.069487 1 C py 353 8.961400 14 N s
567 -7.590784 24 O s 210 7.467110 9 N py
208 -7.238765 9 N s 45 7.202469 2 C py
Vector 168 Occ=0.000000D+00 E= 4.752550D-01
MO Center= 4.2D-01, -1.7D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.179386 14 N s 160 -14.037697 6 C px
441 -11.313667 19 O s 16 8.313085 1 C py
101 7.849175 4 C s 210 6.625376 9 N py
39 5.989238 2 C s 73 -5.794764 3 C px
126 -5.703445 5 C s 162 5.726621 6 C pz
Vector 169 Occ=0.000000D+00 E= 4.796418D-01
MO Center= 5.9D-01, 1.9D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.102124 11 N s 441 15.144201 19 O s
470 -13.779526 20 O s 412 -13.324480 18 O s
355 -9.732819 14 N py 268 -9.634235 11 N py
295 9.137541 12 N s 208 -7.615010 9 N s
68 -7.449859 3 C s 356 6.588834 14 N pz
Vector 170 Occ=0.000000D+00 E= 4.904124D-01
MO Center= -5.9D-01, -8.1D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.234670 1 C py 101 15.714995 4 C s
567 -15.395116 24 O s 297 -13.502583 12 N py
210 12.677639 9 N py 44 12.436924 2 C px
266 -10.162012 11 N s 538 10.119393 23 O s
296 -9.664647 12 N px 295 8.460533 12 N s
Vector 171 Occ=0.000000D+00 E= 4.948139D-01
MO Center= -3.6D-01, 9.2D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.236581 11 N s 16 -22.000352 1 C py
101 -20.230292 4 C s 499 -18.327352 21 O s
538 13.699433 23 O s 268 12.551121 11 N py
470 11.848050 20 O s 567 -8.674617 24 O s
155 -8.543711 6 C s 237 8.571337 10 C s
Vector 172 Occ=0.000000D+00 E= 5.015522D-01
MO Center= -5.5D-01, -5.8D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 15.285947 24 O s 295 -11.824632 12 N s
44 -11.537429 2 C px 412 -10.042528 18 O s
160 -9.500720 6 C px 353 9.478209 14 N s
296 8.996690 12 N px 15 7.769588 1 C px
538 -7.770319 23 O s 16 -7.431896 1 C py
center of mass
--------------
x = -0.09076137 y = -0.03129871 z = 0.05884788
moments of inertia (a.u.)
------------------
4066.309293376604 -209.415772683170 586.617453228648
-209.415772683170 3669.673056665503 -518.982428401603
586.617453228648 -518.982428401603 6203.226106614561
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.163709 6.511276 6.511276 -13.186261
1 0 1 0 -2.206014 1.781759 1.781759 -5.769532
1 0 0 1 -1.695298 -2.066518 -2.066518 2.437738
2 2 0 0 -89.280267 -780.686872 -780.686872 1472.093476
2 1 1 0 -5.594891 -52.120192 -52.120192 98.645493
2 1 0 1 0.964120 148.348462 148.348462 -295.732805
2 0 2 0 -68.403674 -908.456659 -908.456659 1748.509644
2 0 1 1 -3.471975 -126.022135 -126.022135 248.572296
2 0 0 2 -78.574810 -238.350146 -238.350146 398.125482
Line search:
step= 1.00 grad=-2.7D-04 hess= 8.4D-05 energy= -1015.931148 mode=downhill
new step= 1.62 predicted energy= -1015.931180
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.11037246 0.06985927 -0.16709011
2 C 6.0000 -1.29526799 -0.61306668 0.15346965
3 C 6.0000 -1.41263305 -1.98782893 0.07228940
4 C 6.0000 -0.31741290 -2.75636711 -0.31742108
5 C 6.0000 0.88268838 -2.12436247 -0.62282964
6 C 6.0000 0.96044940 -0.74406808 -0.55183209
7 H 1.0000 -2.35020767 -2.45992850 0.31396528
8 H 1.0000 1.76081566 -2.68355159 -0.90892159
9 N 7.0000 0.01057051 1.47550452 -0.09167777
10 C 6.0000 -0.35529969 2.39234640 -1.16296557
11 N 7.0000 0.46408409 2.00482375 1.09616389
12 N 7.0000 -2.52050932 0.11497257 0.58312687
13 O 8.0000 -0.48902103 -4.09746897 -0.37789623
14 N 7.0000 2.27855847 -0.15704833 -0.88462418
15 H 1.0000 -1.13713491 3.07048462 -0.83146780
16 H 1.0000 -0.71421917 1.79164677 -1.99323434
17 H 1.0000 0.51209731 2.96188515 -1.48549871
18 O 8.0000 3.26003547 -0.79279875 -0.53032078
19 O 8.0000 2.29325975 0.89246647 -1.51092144
20 O 8.0000 0.76405438 1.20120025 1.97438166
21 O 8.0000 0.53141978 3.22114570 1.16038961
22 H 1.0000 0.32549663 -4.54390891 -0.62666184
23 O 8.0000 -2.39428760 1.21811523 1.08487455
24 O 8.0000 -3.58526404 -0.45925603 0.40463862
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.2568744077
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-12.8874438952 -5.4977782453 2.7438709236
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.23880E-07
Largest S eigenvalue : 5.98229E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.24D-07 4.98D-07 5.74D-07 2.02D-06 4.01D-06 5.98D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 5207.4
Time prior to 1st pass: 5207.4
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9299329228 -2.44D+03 3.35D-04 8.92D-03 5232.5
d= 0,ls=0.0,diis 2 -1015.9311649572 -1.23D-03 3.92D-05 1.37D-04 5253.9
d= 0,ls=0.0,diis 3 -1015.9311716355 -6.68D-06 2.23D-05 1.46D-04 5275.5
d= 0,ls=0.0,diis 4 -1015.9311753740 -3.74D-06 1.23D-05 1.03D-04 5297.1
d= 0,ls=0.0,diis 5 -1015.9311847290 -9.35D-06 3.04D-06 4.96D-06 5318.7
d= 0,ls=0.0,diis 6 -1015.9311851661 -4.37D-07 1.52D-06 4.94D-07 5340.3
Total DFT energy = -1015.931185166138
One electron energy = -4216.723935550044
Coulomb energy = 1904.402558138732
Exchange-Corr. energy = -127.866682162526
Nuclear repulsion energy = 1424.256874407700
Numeric. integr. density = 132.000027319326
Total iterative time = 132.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023572D+01
MO Center= -3.6D-01, 2.4D+00, -1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452885 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274115D+00
MO Center= 2.4D+00, -3.9D-02, -9.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.386045 14 N s 404 0.263898 18 O s
433 0.262874 19 O s 349 0.172414 14 N s
437 0.154280 19 O s 408 0.152751 18 O s
Vector 20 Occ=2.000000D+00 E=-1.272171D+00
MO Center= -2.6D+00, 2.7D-01, 6.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.386190 12 N s 530 0.265925 23 O s
559 0.259940 24 O s 291 0.163466 12 N s
534 0.157361 23 O s
Vector 21 Occ=2.000000D+00 E=-1.261243D+00
MO Center= 4.9D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401666 11 N s 491 0.249937 21 O s
462 0.237568 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130214D+00
MO Center= -3.4D-01, -3.9D+00, -4.0D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505230 13 O s 320 0.350404 13 O s
312 -0.171579 13 O s
Vector 23 Occ=2.000000D+00 E=-1.102247D+00
MO Center= 2.6D+00, -2.8D-02, -9.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.355074 18 O s 433 0.356458 19 O s
437 0.246923 19 O s 408 -0.244686 18 O s
347 0.165217 14 N py
Vector 24 Occ=2.000000D+00 E=-1.098889D+00
MO Center= -2.8D+00, 2.7D-01, 6.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.356234 24 O s 530 -0.351861 23 O s
534 -0.253635 23 O s 563 0.251381 24 O s
289 -0.165570 12 N py
Vector 25 Occ=2.000000D+00 E=-1.079035D+00
MO Center= 5.6D-01, 2.1D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350852 21 O s 462 -0.346170 20 O s
466 -0.257381 20 O s 495 0.255223 21 O s
260 0.203155 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015912D+00
MO Center= 7.2D-02, 1.2D+00, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400866 9 N s 204 0.249478 9 N s
6 0.176535 1 C s 208 -0.151337 9 N s
462 -0.151185 20 O s
Vector 27 Occ=2.000000D+00 E=-9.413155D-01
MO Center= -1.1D-01, -8.3D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.222411 6 C s 35 0.212156 2 C s
122 0.185904 5 C s 64 0.179129 3 C s
200 -0.152045 9 N s
Vector 28 Occ=2.000000D+00 E=-8.758643D-01
MO Center= -1.7D-01, -7.5D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263635 2 C s 151 -0.255520 6 C s
64 0.167265 3 C s 353 0.166429 14 N s
295 -0.158694 12 N s 122 -0.155300 5 C s
Vector 29 Occ=2.000000D+00 E=-8.348536D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278987 4 C s 6 -0.181536 1 C s
122 0.175235 5 C s 64 0.167655 3 C s
Vector 30 Occ=2.000000D+00 E=-7.744716D-01
MO Center= -9.0D-03, 1.3D+00, -8.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.228513 10 C s 258 -0.201893 11 N s
203 -0.159823 9 N pz
Vector 31 Occ=2.000000D+00 E=-7.701018D-01
MO Center= -2.4D-01, 8.3D-01, -4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.287411 10 C s 6 -0.210002 1 C s
10 -0.154149 1 C s
Vector 32 Occ=2.000000D+00 E=-7.556424D-01
MO Center= -1.1D-02, -1.5D+00, -3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281506 5 C s 64 -0.259929 3 C s
345 -0.157816 14 N s
Vector 33 Occ=2.000000D+00 E=-6.993649D-01
MO Center= -4.4D-01, -1.1D+00, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.216728 4 C s 318 0.156759 13 O py
Vector 34 Occ=2.000000D+00 E=-6.500388D-01
MO Center= -2.1D-01, -6.1D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.152244 12 N s
Vector 35 Occ=2.000000D+00 E=-6.381188D-01
MO Center= 3.0D-01, -2.9D-01, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.220654 14 N s 408 -0.173036 18 O s
437 -0.171261 19 O s 404 -0.167912 18 O s
433 -0.165017 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186943D-01
MO Center= -4.9D-02, -9.7D-01, -2.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.150219 24 O s
Vector 37 Occ=2.000000D+00 E=-5.965751D-01
MO Center= -1.6D-01, -3.9D-01, -1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.240269 9 N s 534 -0.173762 23 O s
266 -0.167206 11 N s
Vector 38 Occ=2.000000D+00 E=-5.859977D-01
MO Center= 5.0D-01, 1.5D+00, 1.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.318540 9 N s 466 -0.262032 20 O s
462 -0.238749 20 O s 258 0.235911 11 N s
495 -0.227753 21 O s 491 -0.205536 21 O s
266 -0.200721 11 N s 262 0.157334 11 N s
Vector 39 Occ=2.000000D+00 E=-5.791112D-01
MO Center= 3.4D-02, 1.9D-04, 2.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.180652 9 N s 353 0.161801 14 N s
346 0.150155 14 N px
Vector 40 Occ=2.000000D+00 E=-5.733955D-01
MO Center= -1.2D+00, -2.0D-01, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.244048 12 N pz 286 0.160844 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.668010D-01
MO Center= 3.1D-01, 1.1D+00, 6.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.262170 11 N px 255 0.172767 11 N px
263 0.162121 11 N px
Vector 42 Occ=2.000000D+00 E=-5.647220D-01
MO Center= 1.7D+00, -1.1D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.243161 14 N pz 435 0.165270 19 O py
408 -0.163104 18 O s 437 0.163663 19 O s
344 0.159893 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.578420D-01
MO Center= -1.7D+00, -7.0D-01, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237722 24 O s 559 0.200051 24 O s
288 0.184414 12 N px 560 -0.161189 24 O px
Vector 44 Occ=2.000000D+00 E=-5.544579D-01
MO Center= -2.7D-02, 1.7D+00, -1.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.181891 21 O s 491 0.153825 21 O s
260 -0.152500 11 N py
Vector 45 Occ=2.000000D+00 E=-5.494452D-01
MO Center= 8.0D-01, -8.1D-02, -4.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.200389 14 N py 437 -0.184553 19 O s
408 0.159152 18 O s 534 -0.152676 23 O s
Vector 46 Occ=2.000000D+00 E=-5.318715D-01
MO Center= -5.5D-02, -3.6D-01, 9.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.162379 11 N s
Vector 47 Occ=2.000000D+00 E=-5.156053D-01
MO Center= -2.0D-01, 6.3D-01, 6.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.176852 20 O s 495 -0.173998 21 O s
260 0.158424 11 N py 493 -0.152397 21 O py
Vector 48 Occ=2.000000D+00 E=-4.858341D-01
MO Center= -5.0D-01, -1.9D-01, -6.8D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.157619 3 C py
Vector 49 Occ=2.000000D+00 E=-4.805506D-01
MO Center= -3.1D-01, -2.6D+00, -3.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.237329 13 O pz 101 -0.228924 4 C s
16 -0.219680 1 C py 323 0.206063 13 O pz
96 0.200731 4 C pz 266 0.193209 11 N s
315 0.161712 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.711788D-01
MO Center= -7.9D-02, -1.1D+00, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.139945 3 C px 230 0.131519 10 C px
186 0.126542 8 H s
Vector 51 Occ=2.000000D+00 E=-4.567076D-01
MO Center= -2.6D-01, 1.2D+00, -7.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.214920 10 C px 370 -0.160121 15 H s
226 0.152490 10 C px
Vector 52 Occ=2.000000D+00 E=-4.447547D-01
MO Center= -3.2D-01, 1.9D+00, -1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223600 10 C py 380 -0.222359 16 H s
266 0.195069 11 N s 227 0.160093 10 C py
101 -0.157030 4 C s 379 -0.152920 16 H s
Vector 53 Occ=2.000000D+00 E=-4.352916D-01
MO Center= -4.1D-01, -3.2D+00, -3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.252921 13 O px 320 -0.219723 13 O s
321 0.198461 13 O px 313 0.177235 13 O px
94 -0.168367 4 C px 98 -0.160550 4 C px
Vector 54 Occ=2.000000D+00 E=-4.147022D-01
MO Center= -1.9D-01, -1.3D+00, -3.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.266734 11 N s 101 -0.239748 4 C s
319 -0.226342 13 O pz 16 -0.221802 1 C py
323 -0.201291 13 O pz 9 0.160900 1 C pz
154 0.159323 6 C pz 315 -0.154584 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.604226D-01
MO Center= 4.4D-01, -5.7D-01, -2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.211517 18 O py 410 0.193717 18 O py
405 0.175616 18 O px 409 0.160924 18 O px
561 0.151798 24 O py
Vector 56 Occ=2.000000D+00 E=-3.570939D-01
MO Center= 2.0D+00, 1.7D-01, -8.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.328643 1 C py 407 -0.250375 18 O pz
436 0.250756 19 O pz 101 0.247112 4 C s
440 0.232417 19 O pz 411 -0.224627 18 O pz
160 -0.215159 6 C px 208 -0.188073 9 N s
403 -0.172440 18 O pz 432 0.172675 19 O pz
Vector 57 Occ=2.000000D+00 E=-3.549006D-01
MO Center= -1.7D+00, 4.9D-01, 4.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.233318 23 O pz 537 0.215667 23 O pz
531 -0.196186 23 O px 535 -0.185053 23 O px
529 0.161512 23 O pz
Vector 58 Occ=2.000000D+00 E=-3.512461D-01
MO Center= -6.0D-01, 2.6D-01, -1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.238948 19 O px 438 0.223862 19 O px
295 0.219352 12 N s 353 0.197567 14 N s
562 0.197062 24 O pz 566 0.179844 24 O pz
430 0.167241 19 O px 45 -0.159708 2 C py
533 -0.157284 23 O pz
Vector 59 Occ=2.000000D+00 E=-3.505393D-01
MO Center= -8.8D-02, 3.3D-01, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.183845 19 O px 531 0.174103 23 O px
438 0.171492 19 O px 44 -0.167535 2 C px
160 -0.167599 6 C px 535 0.164811 23 O px
295 -0.155273 12 N s 562 -0.151229 24 O pz
Vector 60 Occ=2.000000D+00 E=-3.433693D-01
MO Center= 4.5D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.401072 9 N s 494 0.275708 21 O pz
498 0.251087 21 O pz 16 -0.222478 1 C py
465 0.209772 20 O pz 101 -0.198722 4 C s
490 0.193333 21 O pz 469 0.181746 20 O pz
461 0.150559 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.356593D-01
MO Center= -7.7D-01, 2.4D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.239249 24 O py 565 0.215997 24 O py
531 0.182840 23 O px 535 0.171881 23 O px
557 0.166744 24 O py 406 -0.165535 18 O py
Vector 62 Occ=2.000000D+00 E=-3.267787D-01
MO Center= 2.8D-01, 2.0D+00, 1.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.278975 20 O px 492 -0.271409 21 O px
467 0.253288 20 O px 496 -0.245681 21 O px
459 0.192049 20 O px 488 -0.186803 21 O px
Vector 63 Occ=2.000000D+00 E=-3.215542D-01
MO Center= 2.3D-01, -6.3D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.167829 9 N s 434 0.164358 19 O px
125 -0.160446 5 C pz 438 0.158785 19 O px
38 0.150969 2 C pz
Vector 64 Occ=2.000000D+00 E=-3.174995D-01
MO Center= 2.8D-01, 6.6D-01, 9.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.230462 20 O py 266 -0.227051 11 N s
468 0.205906 20 O py 494 -0.201918 21 O pz
10 0.195141 1 C s 498 -0.189592 21 O pz
208 0.179202 9 N s 460 0.161946 20 O py
Vector 65 Occ=2.000000D+00 E=-2.949240D-01
MO Center= -3.9D-02, 1.4D+00, 9.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.318767 9 N px 205 0.313755 9 N px
197 0.214604 9 N px 11 -0.152067 1 C px
Vector 66 Occ=2.000000D+00 E=-2.919512D-01
MO Center= 3.7D-02, -3.7D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.175184 1 C pz 494 -0.169087 21 O pz
319 0.167902 13 O pz 464 0.165497 20 O py
323 0.160861 13 O pz 498 -0.161175 21 O pz
Vector 67 Occ=0.000000D+00 E=-1.337308D-01
MO Center= -5.3D-01, -5.9D-01, -8.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.207427 12 N pz 129 0.192872 5 C pz
71 -0.190130 3 C pz 290 0.183453 12 N pz
537 -0.169511 23 O pz 16 -0.163901 1 C py
566 -0.159522 24 O pz 67 -0.158528 3 C pz
352 -0.159045 14 N pz 125 0.156412 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.260547D-01
MO Center= 3.7D-01, -6.1D-02, -3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.248299 1 C py 101 0.246606 4 C s
266 -0.242841 11 N s 352 -0.236297 14 N pz
13 0.230207 1 C pz 348 -0.206417 14 N pz
294 -0.190886 12 N pz 411 0.184398 18 O pz
440 0.173449 19 O pz 290 -0.166105 12 N pz
Vector 69 Occ=0.000000D+00 E=-6.453137D-02
MO Center= 4.3D-01, 1.2D+00, 7.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.498671 14 N s 263 0.376604 11 N px
17 0.324496 1 C pz 259 0.319517 11 N px
295 -0.240477 12 N s 496 -0.230773 21 O px
467 -0.221843 20 O px 255 0.214049 11 N px
162 -0.210880 6 C pz 492 -0.197296 21 O px
Vector 70 Occ=0.000000D+00 E=-6.082339D-02
MO Center= 3.3D-01, -3.2D-01, -1.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.361632 11 N s 100 -0.299315 4 C pz
17 -0.286388 1 C pz 162 0.265493 6 C pz
158 0.240480 6 C pz 96 -0.210189 4 C pz
44 -0.205720 2 C px 353 0.206344 14 N s
263 0.202331 11 N px 13 -0.200504 1 C pz
Vector 71 Occ=0.000000D+00 E=-5.203743D-02
MO Center= -6.7D-01, -8.6D-01, -9.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.476611 5 C pz 162 -0.458461 6 C pz
42 0.343514 2 C pz 46 0.317576 2 C pz
129 0.274530 5 C pz 158 -0.249200 6 C pz
294 -0.247790 12 N pz 38 0.222465 2 C pz
160 -0.220795 6 C px 353 -0.221799 14 N s
Vector 72 Occ=0.000000D+00 E=-4.092741D-02
MO Center= 9.1D-01, -4.5D+00, -8.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.234375 8 H s 518 1.066541 22 H s
131 -0.912225 5 C px 101 -0.751479 4 C s
517 0.620166 22 H s 160 0.590286 6 C px
103 0.500692 4 C py 295 -0.490941 12 N s
44 -0.438416 2 C px 72 -0.432488 3 C s
Vector 73 Occ=0.000000D+00 E=-1.323849D-02
MO Center= -9.3D-01, 4.6D-01, -2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.048297 10 C s 382 -2.300079 16 H s
208 -1.394492 9 N s 178 -1.168383 7 H s
233 1.156278 10 C s 353 1.067631 14 N s
73 -0.938091 3 C px 160 -0.942258 6 C px
44 0.830141 2 C px 74 -0.694915 3 C py
Vector 74 Occ=0.000000D+00 E= 1.821005D-03
MO Center= 8.2D-01, -1.9D+00, -9.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.584712 8 H s 131 -2.873230 5 C px
16 -2.506812 1 C py 73 -2.285447 3 C px
178 -2.270905 7 H s 101 -2.087504 4 C s
208 1.639976 9 N s 160 1.615892 6 C px
15 -1.571894 1 C px 237 -1.435256 10 C s
Vector 75 Occ=0.000000D+00 E= 6.572998D-03
MO Center= -2.4D+00, -2.0D+00, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.210711 7 H s 73 2.957940 3 C px
44 -1.586391 2 C px 72 -1.570530 3 C s
15 1.490526 1 C px 101 -1.238323 4 C s
74 1.150373 3 C py 131 1.121569 5 C px
353 1.011866 14 N s 382 -1.016267 16 H s
Vector 76 Occ=0.000000D+00 E= 1.101145D-02
MO Center= 2.6D-01, 5.0D-01, -1.5D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.793283 10 C s 188 3.257813 8 H s
131 -2.636831 5 C px 160 2.585648 6 C px
353 -1.554745 14 N s 392 -1.482603 17 H s
372 -1.464910 15 H s 295 -1.408716 12 N s
103 -1.349980 4 C py 15 -1.329456 1 C px
Vector 77 Occ=0.000000D+00 E= 2.714259D-02
MO Center= 1.5D-01, 7.0D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.169465 16 H s 295 2.557899 12 N s
208 -2.348379 9 N s 17 2.138269 1 C pz
160 -1.813754 6 C px 392 -1.798660 17 H s
46 -1.549901 2 C pz 372 -1.425980 15 H s
211 -1.386845 9 N pz 269 -1.345946 11 N pz
Vector 78 Occ=0.000000D+00 E= 3.329845D-02
MO Center= -3.7D-01, 5.7D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.387092 2 C px 160 3.105728 6 C px
353 -2.925328 14 N s 295 2.760192 12 N s
392 2.478576 17 H s 372 -1.752009 15 H s
45 -1.696661 2 C py 178 1.632237 7 H s
188 -1.510081 8 H s 15 -1.069099 1 C px
Vector 79 Occ=0.000000D+00 E= 3.818662D-02
MO Center= -4.7D-01, -2.6D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.262934 15 H s 162 1.594164 6 C pz
133 -1.537673 5 C pz 16 1.441995 1 C py
382 -1.286240 16 H s 392 -1.201270 17 H s
101 1.151098 4 C s 266 -0.989015 11 N s
296 -0.890498 12 N px 238 0.873759 10 C px
Vector 80 Occ=0.000000D+00 E= 4.931689D-02
MO Center= -3.1D-01, 3.8D-01, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.612664 4 C py 237 3.551166 10 C s
44 -3.107754 2 C px 101 -2.681372 4 C s
132 -2.662384 5 C py 372 -2.596468 15 H s
16 -2.205334 1 C py 188 -2.089627 8 H s
15 2.018952 1 C px 518 2.012356 22 H s
Vector 81 Occ=0.000000D+00 E= 5.616819D-02
MO Center= 3.0D-01, -2.5D+00, -8.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.606138 6 C px 103 2.473586 4 C py
518 2.363362 22 H s 132 2.143340 5 C py
178 2.086057 7 H s 372 2.093558 15 H s
324 1.983520 13 O s 15 -1.955499 1 C px
188 1.933395 8 H s 130 -1.845340 5 C s
Vector 82 Occ=0.000000D+00 E= 6.112400D-02
MO Center= 2.3D-01, -4.8D-01, -8.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.167770 6 C px 237 3.870219 10 C s
16 -3.800300 1 C py 188 -3.051334 8 H s
353 -2.724774 14 N s 208 2.675236 9 N s
15 -2.559014 1 C px 392 -2.449363 17 H s
178 -2.245726 7 H s 162 -2.178903 6 C pz
Vector 83 Occ=0.000000D+00 E= 6.757254D-02
MO Center= -8.6D-01, -1.1D+00, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 3.892774 12 N s 16 -3.845103 1 C py
103 -3.346817 4 C py 237 3.339754 10 C s
266 3.320400 11 N s 101 -3.006919 4 C s
46 -2.661275 2 C pz 44 2.286132 2 C px
45 -2.291309 2 C py 162 -2.287801 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.918671D-02
MO Center= 1.3D-01, -1.2D+00, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.052870 1 C py 295 -2.281882 12 N s
132 2.256876 5 C py 101 2.216086 4 C s
353 2.218621 14 N s 372 -1.848346 15 H s
46 1.781151 2 C pz 162 1.715803 6 C pz
75 -1.617495 3 C pz 382 1.561282 16 H s
Vector 85 Occ=0.000000D+00 E= 7.486184D-02
MO Center= 9.2D-02, -8.9D-01, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.546020 8 H s 132 3.503294 5 C py
295 -2.805372 12 N s 44 -2.482317 2 C px
161 -2.358667 6 C py 382 -2.354679 16 H s
392 2.224496 17 H s 178 -2.155832 7 H s
17 1.965859 1 C pz 266 -1.956864 11 N s
Vector 86 Occ=0.000000D+00 E= 8.210672D-02
MO Center= 8.3D-02, -2.7D-01, -6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.203587 1 C py 160 -4.613302 6 C px
101 4.435333 4 C s 208 -3.605180 9 N s
103 3.028582 4 C py 132 2.475499 5 C py
210 2.346920 9 N py 162 2.225303 6 C pz
353 2.082597 14 N s 73 -1.936448 3 C px
Vector 87 Occ=0.000000D+00 E= 8.814235D-02
MO Center= -2.9D-03, -1.0D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.740820 10 C s 16 -4.490993 1 C py
101 -4.095058 4 C s 208 -4.051178 9 N s
266 3.045925 11 N s 104 2.686766 4 C pz
161 -1.804976 6 C py 239 -1.780551 10 C py
178 -1.633422 7 H s 269 -1.585732 11 N pz
Vector 88 Occ=0.000000D+00 E= 8.941311D-02
MO Center= -9.3D-01, -1.4D+00, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.924801 14 N s 295 -4.808952 12 N s
162 3.367815 6 C pz 567 3.130251 24 O s
237 3.101853 10 C s 131 2.979227 5 C px
102 -2.725453 4 C px 160 -2.713545 6 C px
133 -2.470108 5 C pz 188 -2.324326 8 H s
Vector 89 Occ=0.000000D+00 E= 9.449374D-02
MO Center= 2.3D-01, -7.0D-01, -6.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.352061 1 C py 101 7.647231 4 C s
208 -7.241027 9 N s 188 -6.911508 8 H s
266 -6.589968 11 N s 103 6.108463 4 C py
131 5.719549 5 C px 353 -5.210931 14 N s
44 4.252919 2 C px 161 3.882305 6 C py
Vector 90 Occ=0.000000D+00 E= 9.882597D-02
MO Center= -7.6D-01, -8.3D-01, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.183331 10 C s 15 -6.560876 1 C px
16 -6.456984 1 C py 131 -5.881126 5 C px
73 -5.794418 3 C px 178 -5.416468 7 H s
101 -5.185110 4 C s 74 -4.829889 3 C py
160 4.755028 6 C px 188 4.573528 8 H s
Vector 91 Occ=0.000000D+00 E= 1.049967D-01
MO Center= -1.2D-01, -6.7D-01, -6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.186766 14 N s 237 4.305413 10 C s
131 3.808226 5 C px 73 3.762988 3 C px
178 3.113627 7 H s 412 -3.010284 18 O s
160 -2.819028 6 C px 102 -2.653697 4 C px
188 -2.617050 8 H s 74 2.304783 3 C py
Vector 92 Occ=0.000000D+00 E= 1.065017D-01
MO Center= 5.9D-01, -3.5D-01, -6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.706968 5 C px 73 4.248617 3 C px
412 4.043677 18 O s 295 3.796248 12 N s
188 -3.749606 8 H s 178 3.154918 7 H s
266 3.135631 11 N s 470 -2.666208 20 O s
268 -2.528017 11 N py 354 -2.479886 14 N px
Vector 93 Occ=0.000000D+00 E= 1.104332D-01
MO Center= -9.8D-01, 8.3D-02, -6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.903302 10 C s 16 7.774189 1 C py
101 6.838577 4 C s 266 -5.521868 11 N s
74 4.758676 3 C py 211 4.484410 9 N pz
178 4.281455 7 H s 295 4.015674 12 N s
73 3.521291 3 C px 132 3.316932 5 C py
Vector 94 Occ=0.000000D+00 E= 1.140544D-01
MO Center= -6.9D-01, -7.6D-01, -5.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.936245 4 C s 237 -6.601116 10 C s
178 -5.678837 7 H s 266 -5.440225 11 N s
160 -5.197413 6 C px 14 4.917173 1 C s
131 4.779542 5 C px 208 4.448804 9 N s
16 4.344122 1 C py 72 4.122658 3 C s
Vector 95 Occ=0.000000D+00 E= 1.174660D-01
MO Center= -1.8D-01, 5.6D-01, -8.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.933891 10 C s 295 -5.184739 12 N s
131 -3.698576 5 C px 188 3.036052 8 H s
392 -3.010847 17 H s 44 -2.779909 2 C px
382 -2.548105 16 H s 103 2.458976 4 C py
211 2.382628 9 N pz 17 2.332236 1 C pz
Vector 96 Occ=0.000000D+00 E= 1.252508D-01
MO Center= 4.7D-01, -1.7D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.940269 11 N py 470 5.347940 20 O s
353 4.815515 14 N s 499 -3.930244 21 O s
266 -3.549719 11 N s 15 3.166473 1 C px
101 3.076191 4 C s 160 -2.907941 6 C px
16 2.574079 1 C py 297 2.411891 12 N py
Vector 97 Occ=0.000000D+00 E= 1.295353D-01
MO Center= -3.0D-01, 1.4D+00, -7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.632608 9 N s 266 -10.474221 11 N s
382 -6.352868 16 H s 17 -5.852678 1 C pz
237 -5.549282 10 C s 269 4.684615 11 N pz
160 4.622449 6 C px 211 4.620174 9 N pz
372 4.380869 15 H s 392 4.026987 17 H s
Vector 98 Occ=0.000000D+00 E= 1.355009D-01
MO Center= 1.7D-01, 1.0D+00, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.351872 1 C py 101 19.178405 4 C s
266 -11.766899 11 N s 160 -9.706372 6 C px
237 -9.616885 10 C s 132 6.795366 5 C py
43 -5.941286 2 C s 72 5.582322 3 C s
46 -5.386237 2 C pz 74 5.412411 3 C py
Vector 99 Occ=0.000000D+00 E= 1.369132D-01
MO Center= -7.1D-01, -1.5D-01, -4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.661684 6 C pz 208 -5.418061 9 N s
238 4.649613 10 C px 392 -4.571821 17 H s
133 -4.252353 5 C pz 372 4.143350 15 H s
178 -3.974273 7 H s 266 3.374806 11 N s
104 3.278223 4 C pz 567 -3.268893 24 O s
Vector 100 Occ=0.000000D+00 E= 1.381708D-01
MO Center= -6.5D-01, -6.2D-01, -2.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.098443 2 C px 101 10.149538 4 C s
16 10.059467 1 C py 266 -7.982328 11 N s
15 -7.440940 1 C px 132 7.115460 5 C py
73 -6.033068 3 C px 567 -5.732184 24 O s
159 -5.319426 6 C s 295 5.104801 12 N s
Vector 101 Occ=0.000000D+00 E= 1.447420D-01
MO Center= -4.4D-01, 4.8D-01, -9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.952055 1 C py 101 10.635267 4 C s
208 -10.546586 9 N s 160 -10.302990 6 C px
237 -7.949381 10 C s 353 7.959337 14 N s
15 5.989601 1 C px 162 6.013928 6 C pz
46 5.473184 2 C pz 17 -5.355598 1 C pz
Vector 102 Occ=0.000000D+00 E= 1.478151D-01
MO Center= -3.0D-01, 2.4D-02, -5.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.458768 1 C py 101 12.718034 4 C s
44 9.088580 2 C px 132 8.302144 5 C py
237 -8.062053 10 C s 15 -6.371799 1 C px
208 -6.284210 9 N s 159 -5.978651 6 C s
102 5.760805 4 C px 73 -5.338347 3 C px
Vector 103 Occ=0.000000D+00 E= 1.535960D-01
MO Center= -3.5D-01, -4.9D-01, 6.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.964438 6 C px 131 -5.608279 5 C px
353 -5.581682 14 N s 15 -5.399022 1 C px
188 4.470625 8 H s 44 4.300024 2 C px
567 -3.967689 24 O s 16 -3.744596 1 C py
296 -3.698651 12 N px 268 -3.357647 11 N py
Vector 104 Occ=0.000000D+00 E= 1.560932D-01
MO Center= 6.6D-01, 2.5D-01, -7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.268171 14 N s 266 8.595962 11 N s
208 -7.816377 9 N s 237 -7.622632 10 C s
160 -5.167047 6 C px 499 -4.636598 21 O s
470 4.386708 20 O s 269 -3.942532 11 N pz
211 -3.906035 9 N pz 103 3.396206 4 C py
Vector 105 Occ=0.000000D+00 E= 1.603777D-01
MO Center= 4.3D-01, 9.1D-01, -9.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.126551 14 N s 441 -6.402061 19 O s
45 6.346802 2 C py 295 -6.176535 12 N s
392 -5.471461 17 H s 44 -5.175862 2 C px
101 -4.337368 4 C s 16 -4.287646 1 C py
132 -3.825287 5 C py 74 -3.805113 3 C py
Vector 106 Occ=0.000000D+00 E= 1.665643D-01
MO Center= -4.9D-01, 3.5D-01, -4.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.716338 1 C py 101 11.676102 4 C s
266 -10.880240 11 N s 295 -9.902175 12 N s
74 7.726575 3 C py 132 6.328398 5 C py
103 -4.926931 4 C py 567 4.279960 24 O s
237 -4.045344 10 C s 441 -3.978287 19 O s
Vector 107 Occ=0.000000D+00 E= 1.727975D-01
MO Center= 4.6D-01, -1.6D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.287391 14 N s 266 -7.748315 11 N s
103 7.335570 4 C py 412 -6.962654 18 O s
46 6.161100 2 C pz 160 -5.284278 6 C px
74 -4.810456 3 C py 208 4.622395 9 N s
188 -4.251859 8 H s 538 4.180994 23 O s
Vector 108 Occ=0.000000D+00 E= 1.752261D-01
MO Center= -4.1D-01, 6.6D-03, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.409384 6 C px 353 -11.096633 14 N s
208 9.809029 9 N s 16 -7.107854 1 C py
101 -5.820086 4 C s 17 -5.674330 1 C pz
15 -5.136922 1 C px 46 4.990169 2 C pz
237 4.888451 10 C s 441 4.625131 19 O s
Vector 109 Occ=0.000000D+00 E= 1.792001D-01
MO Center= -3.0D-01, -1.1D+00, 1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.906649 12 N s 16 11.304077 1 C py
44 10.684639 2 C px 17 9.494791 1 C pz
46 -9.462108 2 C pz 101 9.257173 4 C s
45 -8.328038 2 C py 74 7.690342 3 C py
208 -7.268696 9 N s 162 -7.181358 6 C pz
Vector 110 Occ=0.000000D+00 E= 1.801619D-01
MO Center= -2.1D-01, -7.0D-01, -4.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.869850 11 N s 16 -12.213291 1 C py
101 -11.335540 4 C s 103 -8.160401 4 C py
131 -5.451527 5 C px 211 -5.399893 9 N pz
72 -5.319782 3 C s 538 5.255726 23 O s
162 -4.515910 6 C pz 237 4.530006 10 C s
Vector 111 Occ=0.000000D+00 E= 1.857920D-01
MO Center= -3.6D-01, -3.3D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.671784 12 N s 208 12.093338 9 N s
44 9.845269 2 C px 17 -8.793167 1 C pz
162 8.217827 6 C pz 15 -6.799595 1 C px
441 -6.631052 19 O s 355 6.249611 14 N py
266 -5.934242 11 N s 45 -5.502214 2 C py
Vector 112 Occ=0.000000D+00 E= 1.867444D-01
MO Center= -1.5D-01, -1.0D+00, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.501788 12 N s 160 13.827345 6 C px
44 13.106799 2 C px 353 -12.010722 14 N s
15 -8.366618 1 C px 162 -6.438848 6 C pz
567 -5.860614 24 O s 161 5.802178 6 C py
103 5.720463 4 C py 74 -5.446984 3 C py
Vector 113 Occ=0.000000D+00 E= 1.957653D-01
MO Center= -2.9D-01, 4.6D-01, -9.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 16.124681 10 C s 266 16.110241 11 N s
101 -15.007746 4 C s 16 -14.521744 1 C py
208 -10.169821 9 N s 132 -6.074012 5 C py
268 -5.680746 11 N py 14 -4.882491 1 C s
160 4.508524 6 C px 239 -4.460732 10 C py
Vector 114 Occ=0.000000D+00 E= 2.099423D-01
MO Center= 2.6D-01, 5.8D-02, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.047442 1 C py 101 7.788043 4 C s
208 -7.454082 9 N s 160 -6.537180 6 C px
353 5.085739 14 N s 237 -4.772272 10 C s
295 -4.795234 12 N s 74 3.859684 3 C py
132 3.709303 5 C py 355 -3.709256 14 N py
Vector 115 Occ=0.000000D+00 E= 2.105451D-01
MO Center= 5.8D-01, -2.4D-01, 3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.101119 1 C py 101 17.535983 4 C s
353 -13.279063 14 N s 295 -10.475221 12 N s
266 -10.020613 11 N s 237 -8.752042 10 C s
132 8.156464 5 C py 72 7.566323 3 C s
208 -7.364938 9 N s 268 6.962382 11 N py
Vector 116 Occ=0.000000D+00 E= 2.137869D-01
MO Center= -5.7D-01, -4.8D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.209344 14 N s 160 -10.129747 6 C px
44 -6.314362 2 C px 15 5.308407 1 C px
295 -4.904599 12 N s 567 4.294647 24 O s
17 4.030517 1 C pz 412 -3.989980 18 O s
45 3.582373 2 C py 16 -3.408879 1 C py
Vector 117 Occ=0.000000D+00 E= 2.208238D-01
MO Center= 8.9D-01, -2.3D-01, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.092332 2 C px 295 8.404607 12 N s
16 7.233350 1 C py 46 -6.947908 2 C pz
131 6.770141 5 C px 101 6.417632 4 C s
188 -5.562946 8 H s 17 5.182404 1 C pz
159 -4.663135 6 C s 45 -4.158112 2 C py
Vector 118 Occ=0.000000D+00 E= 2.239539D-01
MO Center= -1.3D-01, -3.8D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 6.237175 23 O s 295 -6.002657 12 N s
297 -5.934945 12 N py 160 5.467877 6 C px
353 -5.227524 14 N s 101 -4.968135 4 C s
73 4.934988 3 C px 16 -4.275525 1 C py
15 -4.070011 1 C px 45 4.025659 2 C py
Vector 119 Occ=0.000000D+00 E= 2.294219D-01
MO Center= -1.7D-01, -5.5D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.202255 1 C py 101 13.304955 4 C s
17 -11.879423 1 C pz 44 11.285883 2 C px
15 -11.078891 1 C px 266 -10.100803 11 N s
237 -7.942654 10 C s 160 7.499505 6 C px
46 7.394671 2 C pz 162 7.319277 6 C pz
Vector 120 Occ=0.000000D+00 E= 2.313770D-01
MO Center= -2.3D-01, 3.8D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.532376 14 N s 160 -10.856117 6 C px
17 -7.889985 1 C pz 161 -6.534351 6 C py
295 6.473098 12 N s 237 6.440276 10 C s
162 6.391681 6 C pz 266 -5.869968 11 N s
43 -5.741413 2 C s 470 -5.231283 20 O s
Vector 121 Occ=0.000000D+00 E= 2.393578D-01
MO Center= -2.8D-01, 2.4D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.468587 1 C py 101 12.601625 4 C s
160 -11.943993 6 C px 131 7.006054 5 C px
353 6.946904 14 N s 43 -6.502388 2 C s
266 -6.263308 11 N s 15 6.065651 1 C px
132 5.130861 5 C py 295 4.593681 12 N s
Vector 122 Occ=0.000000D+00 E= 2.438554D-01
MO Center= -4.5D-01, -1.5D+00, 2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.358609 1 C py 101 7.699622 4 C s
45 7.065712 2 C py 103 6.931176 4 C py
237 -6.768358 10 C s 132 6.349011 5 C py
208 -5.733584 9 N s 74 -4.747754 3 C py
297 -4.283307 12 N py 43 -3.571068 2 C s
Vector 123 Occ=0.000000D+00 E= 2.483776D-01
MO Center= -1.0D+00, 3.9D-01, 5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.556402 1 C px 44 -9.299940 2 C px
160 -7.548926 6 C px 296 5.869439 12 N px
161 4.804072 6 C py 567 4.781254 24 O s
538 -4.436352 23 O s 73 4.054259 3 C px
159 4.072256 6 C s 297 3.970979 12 N py
Vector 124 Occ=0.000000D+00 E= 2.541872D-01
MO Center= -5.3D-01, -4.4D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.700286 12 N s 45 -9.113757 2 C py
44 8.393607 2 C px 101 8.095385 4 C s
16 7.549738 1 C py 17 -7.139409 1 C pz
74 7.058636 3 C py 103 -6.992778 4 C py
297 6.797565 12 N py 162 6.664384 6 C pz
Vector 125 Occ=0.000000D+00 E= 2.582050D-01
MO Center= 3.1D-01, -2.2D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.941888 10 C s 131 -8.129341 5 C px
208 7.108594 9 N s 101 -6.824977 4 C s
16 -6.684964 1 C py 266 -6.456800 11 N s
74 -4.905075 3 C py 162 -4.901541 6 C pz
188 4.864404 8 H s 160 4.729505 6 C px
Vector 126 Occ=0.000000D+00 E= 2.591349D-01
MO Center= -9.7D-02, -1.3D+00, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.651023 1 C py 101 27.097998 4 C s
266 -16.768094 11 N s 132 14.310107 5 C py
17 13.621475 1 C pz 208 -13.224173 9 N s
74 11.676734 3 C py 160 -10.701106 6 C px
131 8.442622 5 C px 43 -8.015282 2 C s
Vector 127 Occ=0.000000D+00 E= 2.627931D-01
MO Center= -4.7D-01, 5.3D-01, -3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.345466 10 C s 16 -10.774883 1 C py
101 -10.109445 4 C s 295 9.935887 12 N s
15 7.415521 1 C px 73 5.477100 3 C px
14 -5.361297 1 C s 210 -5.107297 9 N py
45 -5.057344 2 C py 72 -5.037851 3 C s
Vector 128 Occ=0.000000D+00 E= 2.718785D-01
MO Center= -1.4D-01, 7.7D-02, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 15.557705 1 C pz 208 -14.570162 9 N s
16 13.300146 1 C py 46 -12.308550 2 C pz
101 9.865556 4 C s 162 -9.238693 6 C pz
44 6.933139 2 C px 295 5.755243 12 N s
211 -5.609942 9 N pz 75 5.430359 3 C pz
Vector 129 Occ=0.000000D+00 E= 2.753417D-01
MO Center= 4.5D-02, 5.3D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.306789 9 N s 17 11.872808 1 C pz
237 -10.697551 10 C s 233 -8.798696 10 C s
162 -8.086852 6 C pz 15 7.861461 1 C px
266 -7.738671 11 N s 46 -7.458333 2 C pz
211 -5.994936 9 N pz 16 -4.555844 1 C py
Vector 130 Occ=0.000000D+00 E= 2.786678D-01
MO Center= 6.7D-02, -1.3D+00, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.904576 9 N s 237 5.351717 10 C s
161 -4.993454 6 C py 104 4.967157 4 C pz
74 4.822906 3 C py 103 -4.808663 4 C py
353 -4.505281 14 N s 297 4.381143 12 N py
266 -4.347909 11 N s 17 -4.219376 1 C pz
Vector 131 Occ=0.000000D+00 E= 2.849022D-01
MO Center= -4.3D-01, -5.2D-02, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.579758 9 N s 16 -19.971090 1 C py
101 -17.077029 4 C s 15 -12.748736 1 C px
353 8.490695 14 N s 161 -8.320141 6 C py
131 -7.587481 5 C px 160 7.459205 6 C px
266 6.994829 11 N s 74 -5.849573 3 C py
Vector 132 Occ=0.000000D+00 E= 2.894864D-01
MO Center= 8.1D-01, 6.0D-02, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 18.992837 14 N s 161 -13.075295 6 C py
441 -9.382234 19 O s 208 9.263901 9 N s
355 9.092618 14 N py 15 -6.966199 1 C px
354 -6.962321 14 N px 101 -6.865215 4 C s
237 6.726913 10 C s 295 -6.440404 12 N s
Vector 133 Occ=0.000000D+00 E= 2.941526D-01
MO Center= -4.0D-01, -1.9D+00, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 13.233283 3 C px 131 11.520683 5 C px
102 -8.838213 4 C px 15 8.056143 1 C px
160 -6.686798 6 C px 266 6.642252 11 N s
178 6.479659 7 H s 188 -5.611634 8 H s
44 -5.470035 2 C px 237 -4.106771 10 C s
Vector 134 Occ=0.000000D+00 E= 2.971256D-01
MO Center= -6.8D-01, -5.6D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.864593 12 N s 266 -9.894772 11 N s
16 9.833869 1 C py 15 9.698254 1 C px
43 -9.333951 2 C s 101 8.821953 4 C s
160 -8.418735 6 C px 132 8.141036 5 C py
162 5.748938 6 C pz 296 5.055290 12 N px
Vector 135 Occ=0.000000D+00 E= 2.984382D-01
MO Center= 2.0D-01, -3.0D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.557916 9 N s 16 -13.510462 1 C py
131 -9.391293 5 C px 101 -8.521129 4 C s
266 -7.398316 11 N s 160 6.972852 6 C px
103 -6.522133 4 C py 188 5.617074 8 H s
324 -5.066132 13 O s 130 -4.879901 5 C s
Vector 136 Occ=0.000000D+00 E= 3.032281D-01
MO Center= 7.2D-01, -7.1D-01, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.199847 14 N s 15 -5.963770 1 C px
412 -4.915465 18 O s 355 -4.798732 14 N py
44 4.592960 2 C px 237 -4.033665 10 C s
324 3.897416 13 O s 155 -3.665155 6 C s
159 -3.408861 6 C s 130 -3.340897 5 C s
Vector 137 Occ=0.000000D+00 E= 3.118449D-01
MO Center= 4.8D-02, 5.9D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.326585 9 N s 266 -14.322404 11 N s
16 -10.528687 1 C py 46 5.968419 2 C pz
268 5.551228 11 N py 101 -4.984886 4 C s
269 4.973445 11 N pz 211 4.236081 9 N pz
567 -4.110350 24 O s 44 -3.945351 2 C px
Vector 138 Occ=0.000000D+00 E= 3.139250D-01
MO Center= 6.5D-01, 4.4D-02, -5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.906086 1 C py 101 9.836523 4 C s
353 9.540642 14 N s 266 -7.958808 11 N s
74 7.216434 3 C py 45 -6.389874 2 C py
43 -6.021167 2 C s 324 -5.443912 13 O s
160 -5.120146 6 C px 269 5.070525 11 N pz
Vector 139 Occ=0.000000D+00 E= 3.166921D-01
MO Center= -2.1D-01, 2.5D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.098444 1 C py 161 -8.446324 6 C py
132 7.778637 5 C py 295 7.191082 12 N s
160 -7.022277 6 C px 43 -6.711639 2 C s
296 4.936661 12 N px 470 -4.857896 20 O s
17 -4.549434 1 C pz 101 4.495912 4 C s
Vector 140 Occ=0.000000D+00 E= 3.186737D-01
MO Center= -1.5D-01, -2.2D-01, -8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.681450 1 C px 295 9.132864 12 N s
266 8.976572 11 N s 73 8.301696 3 C px
296 7.324896 12 N px 44 -6.618933 2 C px
178 5.867042 7 H s 355 -5.643227 14 N py
74 4.964776 3 C py 211 -4.826763 9 N pz
Vector 141 Occ=0.000000D+00 E= 3.216168D-01
MO Center= -1.0D-01, -4.3D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.147791 1 C px 44 -10.381933 2 C px
160 -10.349627 6 C px 45 7.721484 2 C py
208 -7.169001 9 N s 161 6.802748 6 C py
354 6.624250 14 N px 237 -6.185917 10 C s
17 6.034295 1 C pz 268 5.991012 11 N py
Vector 142 Occ=0.000000D+00 E= 3.273737D-01
MO Center= -1.6D-01, 7.6D-01, 4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 30.941672 11 N s 208 -21.944486 9 N s
211 -8.981924 9 N pz 269 -8.369417 11 N pz
161 -8.202433 6 C py 295 -6.556552 12 N s
268 -6.519916 11 N py 353 5.951276 14 N s
209 -5.353747 9 N px 103 -5.217390 4 C py
Vector 143 Occ=0.000000D+00 E= 3.331866D-01
MO Center= 5.4D-02, 1.3D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.537455 11 N s 101 -13.555102 4 C s
210 -9.870893 9 N py 16 -9.679409 1 C py
211 -9.434531 9 N pz 269 -5.653604 11 N pz
17 5.338779 1 C pz 45 -5.334033 2 C py
14 -5.110696 1 C s 297 4.993277 12 N py
Vector 144 Occ=0.000000D+00 E= 3.340676D-01
MO Center= -3.3D-01, 4.7D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.969952 4 C s 266 -19.457332 11 N s
16 19.090894 1 C py 210 16.424858 9 N py
237 -16.423507 10 C s 44 10.448220 2 C px
160 -10.290763 6 C px 353 8.446184 14 N s
45 8.133944 2 C py 14 7.659511 1 C s
Vector 145 Occ=0.000000D+00 E= 3.435994D-01
MO Center= -4.2D-01, -5.1D-01, -9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.724067 9 N s 266 -6.083837 11 N s
74 -5.968435 3 C py 268 5.964114 11 N py
160 5.630508 6 C px 131 -5.433096 5 C px
297 -4.666620 12 N py 353 4.575201 14 N s
210 -4.550890 9 N py 324 -4.505198 13 O s
Vector 146 Occ=0.000000D+00 E= 3.480355D-01
MO Center= -1.8D-01, -3.9D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 40.053412 1 C py 101 36.376937 4 C s
266 -32.441684 11 N s 237 -12.528525 10 C s
159 -12.047960 6 C s 160 -10.229254 6 C px
72 9.963106 3 C s 43 -9.801862 2 C s
132 9.633967 5 C py 103 8.846545 4 C py
Vector 147 Occ=0.000000D+00 E= 3.516463D-01
MO Center= 2.2D-01, -3.5D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.396062 11 N s 353 11.635784 14 N s
101 -8.503756 4 C s 441 -8.290890 19 O s
160 8.100275 6 C px 208 -7.786651 9 N s
237 -7.123817 10 C s 15 -7.020153 1 C px
324 6.949640 13 O s 211 -6.759382 9 N pz
Vector 148 Occ=0.000000D+00 E= 3.553744D-01
MO Center= 3.3D-01, 2.4D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.232993 6 C px 266 -10.303130 11 N s
16 -9.738635 1 C py 45 7.921004 2 C py
355 7.780439 14 N py 43 7.290736 2 C s
353 -7.232332 14 N s 208 7.089855 9 N s
354 -5.800393 14 N px 15 -5.707866 1 C px
Vector 149 Occ=0.000000D+00 E= 3.595787D-01
MO Center= -6.8D-01, -3.1D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.311960 6 C px 45 -10.200475 2 C py
44 9.897159 2 C px 15 -9.365335 1 C px
101 -8.406769 4 C s 266 8.213318 11 N s
237 7.693517 10 C s 538 6.193607 23 O s
74 5.873072 3 C py 103 -5.565090 4 C py
Vector 150 Occ=0.000000D+00 E= 3.639812D-01
MO Center= -7.3D-01, 6.9D-01, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.488568 11 N s 208 -24.963171 9 N s
237 -12.168509 10 C s 353 11.790024 14 N s
211 -11.322273 9 N pz 210 -7.766543 9 N py
295 6.583538 12 N s 269 -6.063806 11 N pz
161 -5.564505 6 C py 160 -5.406711 6 C px
Vector 151 Occ=0.000000D+00 E= 3.694287D-01
MO Center= 3.7D-01, 5.3D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.800117 11 N s 16 -13.919290 1 C py
101 -12.760448 4 C s 268 -12.010407 11 N py
295 9.552492 12 N s 45 -8.610953 2 C py
103 -8.578423 4 C py 211 -7.014268 9 N pz
14 -5.975848 1 C s 208 -5.978568 9 N s
Vector 152 Occ=0.000000D+00 E= 3.726854D-01
MO Center= 6.6D-01, 9.5D-02, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.240044 11 N s 16 -17.523733 1 C py
101 -17.384792 4 C s 103 -13.463105 4 C py
161 -13.126950 6 C py 45 -10.123855 2 C py
211 -10.167009 9 N pz 295 9.032369 12 N s
297 8.936147 12 N py 14 -8.483949 1 C s
Vector 153 Occ=0.000000D+00 E= 3.779947D-01
MO Center= 7.2D-02, -4.8D-01, 6.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.698695 1 C py 101 16.403551 4 C s
208 -11.522142 9 N s 103 10.816618 4 C py
45 8.969489 2 C py 17 7.703069 1 C pz
266 -7.058829 11 N s 295 -6.445089 12 N s
355 -6.010937 14 N py 72 5.850271 3 C s
Vector 154 Occ=0.000000D+00 E= 3.842811D-01
MO Center= 1.1D-01, 1.1D+00, 9.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.693871 9 N s 16 -20.274397 1 C py
101 -18.049291 4 C s 103 -12.819460 4 C py
44 -10.708422 2 C px 266 10.419520 11 N s
499 -9.962418 21 O s 269 8.281710 11 N pz
161 -8.222860 6 C py 567 8.051264 24 O s
Vector 155 Occ=0.000000D+00 E= 3.876945D-01
MO Center= 3.0D-01, 5.3D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 52.071862 11 N s 101 -38.452725 4 C s
16 -32.062564 1 C py 237 16.910168 10 C s
211 -15.772052 9 N pz 44 -14.895925 2 C px
132 -14.544003 5 C py 208 -14.258725 9 N s
268 -13.366176 11 N py 131 -12.311348 5 C px
Vector 156 Occ=0.000000D+00 E= 3.991240D-01
MO Center= -9.8D-01, 3.6D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 29.317851 12 N s 353 17.232915 14 N s
567 -12.775031 24 O s 266 -11.621529 11 N s
101 9.685083 4 C s 538 -9.674771 23 O s
44 9.245474 2 C px 43 -8.399287 2 C s
412 -7.655654 18 O s 208 7.553970 9 N s
Vector 157 Occ=0.000000D+00 E= 4.018420D-01
MO Center= -6.9D-02, 7.2D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.443725 9 N s 353 -18.509379 14 N s
44 -16.782348 2 C px 17 -15.593246 1 C pz
266 -14.656088 11 N s 16 -14.271665 1 C py
211 14.155703 9 N pz 46 12.169252 2 C pz
237 -11.706167 10 C s 15 9.270091 1 C px
Vector 158 Occ=0.000000D+00 E= 4.063577D-01
MO Center= 3.9D-01, 5.6D-01, -1.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 34.101392 1 C py 101 26.095106 4 C s
208 -21.562349 9 N s 295 16.221103 12 N s
160 -15.786712 6 C px 15 13.837208 1 C px
353 -12.158565 14 N s 132 10.997805 5 C py
131 9.984340 5 C px 43 -9.676781 2 C s
Vector 159 Occ=0.000000D+00 E= 4.161011D-01
MO Center= 9.9D-01, 2.8D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 27.192962 14 N s 160 -19.858180 6 C px
266 -18.352501 11 N s 412 -14.454522 18 O s
15 12.024296 1 C px 354 10.607053 14 N px
44 -8.847832 2 C px 210 8.837745 9 N py
208 8.167192 9 N s 441 -7.706570 19 O s
Vector 160 Occ=0.000000D+00 E= 4.182515D-01
MO Center= -3.6D-01, 1.7D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 34.798117 1 C py 101 32.282236 4 C s
208 -29.308742 9 N s 295 -23.124828 12 N s
160 -18.415996 6 C px 132 13.521792 5 C py
237 -11.998427 10 C s 266 -11.243387 11 N s
15 10.562212 1 C px 74 9.659245 3 C py
Vector 161 Occ=0.000000D+00 E= 4.272278D-01
MO Center= 1.8D-01, 1.1D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.067100 14 N s 208 14.246672 9 N s
17 -11.440970 1 C pz 161 -9.896866 6 C py
211 9.841400 9 N pz 266 -9.882100 11 N s
441 -8.047070 19 O s 210 -7.393667 9 N py
162 7.029538 6 C pz 237 7.020914 10 C s
Vector 162 Occ=0.000000D+00 E= 4.435580D-01
MO Center= -5.0D-01, -8.4D-02, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.496253 11 N s 160 -10.566775 6 C px
15 9.695985 1 C px 208 -8.653802 9 N s
45 6.842774 2 C py 297 -6.857367 12 N py
44 -6.607162 2 C px 237 -6.291907 10 C s
68 6.038094 3 C s 210 5.562660 9 N py
Vector 163 Occ=0.000000D+00 E= 4.473010D-01
MO Center= 1.4D-01, 3.6D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 16.019866 20 O s 237 -9.384001 10 C s
268 7.695147 11 N py 160 7.169872 6 C px
211 -6.574391 9 N pz 441 6.408009 19 O s
567 6.423952 24 O s 353 -6.140100 14 N s
155 6.090981 6 C s 499 -6.075979 21 O s
Vector 164 Occ=0.000000D+00 E= 4.505162D-01
MO Center= -7.1D-01, 6.3D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.338043 11 N s 44 -10.893566 2 C px
101 -10.308008 4 C s 499 -8.908618 21 O s
74 -7.883234 3 C py 159 7.226091 6 C s
132 -7.080480 5 C py 208 -7.105409 9 N s
103 6.826879 4 C py 45 6.468009 2 C py
Vector 165 Occ=0.000000D+00 E= 4.562688D-01
MO Center= -2.1D-01, -1.2D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.909999 1 C py 101 21.122663 4 C s
266 -14.168983 11 N s 74 9.815080 3 C py
295 8.462576 12 N s 208 -8.390104 9 N s
44 8.043138 2 C px 132 7.852414 5 C py
72 7.568306 3 C s 441 7.168924 19 O s
Vector 166 Occ=0.000000D+00 E= 4.621381D-01
MO Center= -4.6D-01, -5.8D-01, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.589640 12 N s 266 11.314063 11 N s
538 -10.114474 23 O s 441 -9.187196 19 O s
10 -8.717397 1 C s 68 -8.292178 3 C s
210 -8.066309 9 N py 45 -7.873846 2 C py
16 -7.519680 1 C py 353 7.353258 14 N s
Vector 167 Occ=0.000000D+00 E= 4.681429D-01
MO Center= -6.2D-01, -2.0D-01, 2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 16.268153 23 O s 160 -13.032245 6 C px
295 -11.820923 12 N s 297 -9.651231 12 N py
353 9.612789 14 N s 16 8.294547 1 C py
567 -7.663881 24 O s 208 -7.292757 9 N s
210 7.057212 9 N py 45 6.639754 2 C py
Vector 168 Occ=0.000000D+00 E= 4.750186D-01
MO Center= 3.7D-01, -1.1D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.726865 14 N s 160 -13.366144 6 C px
441 -10.902452 19 O s 16 7.691618 1 C py
101 7.245308 4 C s 210 6.929741 9 N py
39 6.174188 2 C s 538 -5.874343 23 O s
73 -5.802089 3 C px 126 -5.724118 5 C s
Vector 169 Occ=0.000000D+00 E= 4.796639D-01
MO Center= 6.4D-01, 2.3D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.881640 11 N s 441 15.922854 19 O s
470 -13.924449 20 O s 412 -13.585340 18 O s
355 -9.915114 14 N py 268 -9.680550 11 N py
295 9.417567 12 N s 208 -7.410163 9 N s
68 -7.244848 3 C s 356 6.968468 14 N pz
Vector 170 Occ=0.000000D+00 E= 4.890219D-01
MO Center= -6.5D-01, -7.9D-01, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.683557 1 C py 567 -16.119693 24 O s
101 15.539391 4 C s 297 -13.804579 12 N py
44 12.807293 2 C px 210 12.705173 9 N py
538 10.796840 23 O s 296 -10.146258 12 N px
266 -9.290040 11 N s 295 8.567946 12 N s
Vector 171 Occ=0.000000D+00 E= 4.944610D-01
MO Center= -2.7D-01, 9.1D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.317496 11 N s 16 -22.354867 1 C py
101 -21.292920 4 C s 499 -18.442213 21 O s
538 12.705031 23 O s 268 12.464823 11 N py
470 11.614079 20 O s 237 8.803537 10 C s
269 -8.786765 11 N pz 155 -8.619251 6 C s
Vector 172 Occ=0.000000D+00 E= 5.018017D-01
MO Center= -5.9D-01, -5.6D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 14.888343 24 O s 295 -11.428353 12 N s
44 -10.846464 2 C px 412 -9.032784 18 O s
160 -8.971789 6 C px 353 8.863460 14 N s
296 8.703624 12 N px 538 -7.720137 23 O s
15 7.231794 1 C px 237 7.117616 10 C s
center of mass
--------------
x = -0.08825310 y = -0.02904108 z = 0.06139916
moments of inertia (a.u.)
------------------
4066.727744754086 -206.530524461256 583.167341138674
-206.530524461256 3668.013726193461 -523.399829058717
583.167341138674 -523.399829058717 6194.174061156154
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.162544 6.362450 6.362450 -12.887444
1 0 1 0 -2.213181 1.642299 1.642299 -5.497778
1 0 0 1 -1.703261 -2.223566 -2.223566 2.743871
2 2 0 0 -89.212000 -779.232646 -779.232646 1469.253291
2 1 1 0 -5.599272 -51.352305 -51.352305 97.105339
2 1 0 1 0.886158 147.435042 147.435042 -293.983927
2 0 2 0 -68.362621 -907.466707 -907.466707 1746.570794
2 0 1 1 -3.473304 -127.177790 -127.177790 250.882276
2 0 0 2 -78.636146 -239.421173 -239.421173 400.206200
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.208574 0.132015 -0.315755 0.000506 0.000473 -0.001467
2 C -2.447702 -1.158528 0.290016 0.000729 -0.000087 0.001185
3 C -2.669489 -3.756452 0.136607 -0.001169 0.001054 0.000551
4 C -0.599823 -5.208779 -0.599839 0.000458 -0.001896 -0.000333
5 C 1.668039 -4.014463 -1.176977 0.000938 0.000119 -0.000691
6 C 1.814986 -1.406085 -1.042811 -0.000597 -0.000659 0.000127
7 H -4.441249 -4.648591 0.593308 0.000655 0.000374 0.000229
8 H 3.327459 -5.071177 -1.717613 -0.000546 0.000317 -0.000318
9 N 0.019975 2.788299 -0.173246 -0.002046 0.000766 0.000857
10 C -0.671419 4.520879 -2.197686 0.000158 -0.000283 -0.000067
11 N 0.876992 3.788568 2.071449 0.000497 0.000911 -0.000580
12 N -4.763072 0.217267 1.101950 -0.000447 0.000842 0.000178
13 O -0.924116 -7.743094 -0.714120 0.001628 -0.000675 -0.000635
14 N 4.305851 -0.296778 -1.671697 0.001049 0.000147 0.001160
15 H -2.148873 5.802375 -1.571246 0.000822 -0.000074 -0.000375
16 H -1.349679 3.385721 -3.766667 0.000022 0.000106 0.000133
17 H 0.967724 5.597151 -2.807186 -0.000371 -0.000223 0.000041
18 O 6.160574 -1.498172 -1.002161 -0.000169 -0.001254 0.000723
19 O 4.333633 1.686517 -2.855228 -0.000773 0.001351 -0.000799
20 O 1.443853 2.269939 3.731040 -0.000341 -0.000876 -0.000034
21 O 1.004238 6.087083 2.192818 0.000159 0.000137 0.000201
22 H 0.615099 -8.586743 -1.184219 -0.001263 -0.000118 0.000294
23 O -4.524548 2.301904 2.050116 -0.000473 -0.000801 -0.000766
24 O -6.775167 -0.867868 0.764656 0.000577 0.000350 0.000385
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 57.38 |
----------------------------------------
| WALL | 0.04 | 64.63 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -1015.93118517 -2.3D-04 0.00178 0.00042 0.03332 0.12826 5560.8
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 1.40468 -0.00021
2 Stretch 1 6 1.39899 0.00042
3 Stretch 1 9 1.41285 0.00038
4 Stretch 2 3 1.38215 0.00039
5 Stretch 2 12 1.48858 0.00041
6 Stretch 3 4 1.39357 0.00178
7 Stretch 3 7 1.07719 -0.00068
8 Stretch 4 5 1.39030 0.00030
9 Stretch 4 13 1.35339 0.00076
10 Stretch 5 6 1.38430 0.00043
11 Stretch 5 8 1.07965 -0.00052
12 Stretch 6 14 1.48079 -0.00005
13 Stretch 9 10 1.45675 -0.00026
14 Stretch 9 11 1.37725 -0.00019
15 Stretch 10 15 1.08675 -0.00075
16 Stretch 10 16 1.08582 -0.00017
17 Stretch 10 17 1.08664 -0.00043
18 Stretch 11 20 1.22762 0.00047
19 Stretch 11 21 1.21988 0.00016
20 Stretch 12 23 1.21844 -0.00109
21 Stretch 12 24 1.22282 -0.00072
22 Stretch 13 22 0.96158 -0.00109
23 Stretch 14 18 1.22189 0.00073
24 Stretch 14 19 1.22227 0.00156
25 Bend 1 2 3 122.80665 0.00007
26 Bend 1 2 12 121.49312 -0.00009
27 Bend 1 6 5 123.45079 0.00067
28 Bend 1 6 14 120.83070 -0.00038
29 Bend 1 9 10 124.43096 -0.00010
30 Bend 1 9 11 117.16745 -0.00036
31 Bend 2 1 6 115.18654 0.00000
32 Bend 2 1 9 122.93768 0.00006
33 Bend 2 3 4 119.88308 0.00019
34 Bend 2 3 7 119.77928 -0.00016
35 Bend 2 12 23 118.45014 0.00021
36 Bend 2 12 24 116.41674 -0.00002
37 Bend 3 2 12 115.69179 0.00001
38 Bend 3 4 5 119.28323 -0.00084
39 Bend 3 4 13 117.34363 0.00044
40 Bend 4 3 7 120.33734 -0.00003
41 Bend 4 5 6 119.37247 -0.00008
42 Bend 4 5 8 121.65738 0.00005
43 Bend 4 13 22 111.35940 0.00068
44 Bend 5 4 13 123.37312 0.00040
45 Bend 5 6 14 115.70572 -0.00029
46 Bend 6 1 9 121.86954 -0.00006
47 Bend 6 5 8 118.96900 0.00003
48 Bend 6 14 18 116.33213 -0.00071
49 Bend 6 14 19 117.79149 -0.00013
50 Bend 9 10 15 110.43219 0.00024
51 Bend 9 10 16 107.28670 -0.00001
52 Bend 9 10 17 110.34492 -0.00002
53 Bend 9 11 20 116.47894 -0.00072
54 Bend 9 11 21 116.53826 0.00050
55 Bend 10 9 11 118.36416 0.00047
56 Bend 15 10 16 109.91650 -0.00001
57 Bend 15 10 17 109.74007 -0.00017
58 Bend 16 10 17 109.07820 -0.00003
59 Bend 18 14 19 125.85108 0.00084
60 Bend 20 11 21 126.98154 0.00022
61 Bend 23 12 24 125.13207 -0.00020
62 Torsion 1 2 3 4 1.23896 -0.00015
63 Torsion 1 2 3 7 -178.96034 -0.00003
64 Torsion 1 2 12 23 -24.45796 0.00016
65 Torsion 1 2 12 24 155.89594 0.00008
66 Torsion 1 6 5 4 0.88613 -0.00032
67 Torsion 1 6 5 8 -178.72847 -0.00023
68 Torsion 1 6 14 18 142.48856 -0.00004
69 Torsion 1 6 14 19 -39.23312 -0.00005
70 Torsion 1 9 10 15 119.29003 0.00028
71 Torsion 1 9 10 16 -0.48893 0.00017
72 Torsion 1 9 10 17 -119.20665 0.00022
73 Torsion 1 9 11 20 2.20595 -0.00029
74 Torsion 1 9 11 21 -178.17318 -0.00017
75 Torsion 2 1 6 5 0.15810 0.00039
76 Torsion 2 1 6 14 -178.48412 0.00049
77 Torsion 2 1 9 10 -86.23332 -0.00038
78 Torsion 2 1 9 11 91.49917 -0.00008
79 Torsion 2 3 4 5 -0.12446 0.00023
80 Torsion 2 3 4 13 179.91914 0.00019
81 Torsion 3 2 1 6 -1.22865 -0.00015
82 Torsion 3 2 1 9 179.66567 0.00004
83 Torsion 3 2 12 23 156.57030 0.00026
84 Torsion 3 2 12 24 -23.07580 0.00019
85 Torsion 3 4 5 6 -0.89457 0.00001
86 Torsion 3 4 5 8 178.70930 -0.00008
87 Torsion 3 4 13 22 -178.12555 0.00001
88 Torsion 4 3 2 12 -179.80422 -0.00026
89 Torsion 4 5 6 14 179.59218 -0.00042
90 Torsion 5 4 3 7 -179.92403 0.00011
91 Torsion 5 4 13 22 1.91999 -0.00003
92 Torsion 5 6 1 9 179.27431 0.00020
93 Torsion 5 6 14 18 -36.25415 0.00005
94 Torsion 5 6 14 19 142.02417 0.00004
95 Torsion 6 1 2 12 179.87379 -0.00003
96 Torsion 6 1 9 10 94.71964 -0.00018
97 Torsion 6 1 9 11 -87.54787 0.00012
98 Torsion 6 5 4 13 179.05905 0.00005
99 Torsion 7 3 2 12 -0.00352 -0.00014
100 Torsion 7 3 4 13 0.11957 0.00007
101 Torsion 8 5 4 13 -1.33707 -0.00004
102 Torsion 8 5 6 14 -0.02242 -0.00034
103 Torsion 9 1 2 12 0.76811 0.00015
104 Torsion 9 1 6 14 0.63208 0.00031
105 Torsion 10 9 11 20 -179.91941 -0.00002
106 Torsion 10 9 11 21 -0.29853 0.00009
107 Torsion 11 9 10 15 -58.41737 0.00000
108 Torsion 11 9 10 16 -178.19633 -0.00011
109 Torsion 11 9 10 17 63.08594 -0.00006
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.24632E-07
Largest S eigenvalue : 5.95110E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.25D-07 4.99D-07 5.71D-07 2.02D-06 4.01D-06 5.95D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 5403.1
Time prior to 1st pass: 5403.1
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9301784458 -2.44D+03 4.07D-04 7.92D-03 5428.3
d= 0,ls=0.0,diis 2 -1015.9312875481 -1.11D-03 5.27D-05 1.98D-04 5449.9
d= 0,ls=0.0,diis 3 -1015.9312318902 5.57D-05 3.89D-05 8.76D-04 5471.6
d= 0,ls=0.0,diis 4 -1015.9313100576 -7.82D-05 1.02D-05 2.81D-05 5493.2
d= 0,ls=0.0,diis 5 -1015.9313121659 -2.11D-06 4.23D-06 6.94D-06 5514.9
d= 0,ls=0.0,diis 6 -1015.9313127323 -5.66D-07 1.94D-06 1.47D-06 5536.5
Total DFT energy = -1015.931312732309
One electron energy = -4216.649317066974
Coulomb energy = 1904.357842330892
Exchange-Corr. energy = -127.867247943360
Nuclear repulsion energy = 1424.227409947133
Numeric. integr. density = 132.000029151152
Total iterative time = 133.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023623D+01
MO Center= -3.7D-01, 2.4D+00, -1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565250 10 C s 225 0.452887 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274846D+00
MO Center= 2.5D+00, -4.9D-02, -9.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.387069 14 N s 404 0.264810 18 O s
433 0.263656 19 O s 349 0.173228 14 N s
437 0.154557 19 O s 408 0.153204 18 O s
Vector 20 Occ=2.000000D+00 E=-1.272402D+00
MO Center= -2.7D+00, 2.7D-01, 6.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.387357 12 N s 530 0.266305 23 O s
559 0.261042 24 O s 291 0.164594 12 N s
534 0.157464 23 O s 563 0.150258 24 O s
Vector 21 Occ=2.000000D+00 E=-1.260805D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.402294 11 N s 491 0.249959 21 O s
462 0.237734 20 O s
Vector 22 Occ=2.000000D+00 E=-1.131127D+00
MO Center= -3.4D-01, -3.9D+00, -4.1D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504926 13 O s 320 0.349632 13 O s
312 -0.171464 13 O s
Vector 23 Occ=2.000000D+00 E=-1.102501D+00
MO Center= 2.6D+00, -3.2D-02, -9.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.355034 18 O s 433 0.356303 19 O s
437 0.246483 19 O s 408 -0.244413 18 O s
347 0.165084 14 N py
Vector 24 Occ=2.000000D+00 E=-1.099294D+00
MO Center= -2.8D+00, 2.7D-01, 6.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.356109 24 O s 530 -0.352201 23 O s
534 -0.253213 23 O s 563 0.250999 24 O s
289 -0.163360 12 N py
Vector 25 Occ=2.000000D+00 E=-1.078311D+00
MO Center= 5.8D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350390 21 O s 462 -0.347107 20 O s
466 -0.257943 20 O s 495 0.254886 21 O s
260 0.202126 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016151D+00
MO Center= 7.9D-02, 1.2D+00, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400738 9 N s 204 0.249285 9 N s
6 0.176223 1 C s 208 -0.151624 9 N s
Vector 27 Occ=2.000000D+00 E=-9.416615D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.222091 6 C s 35 0.212271 2 C s
122 0.185767 5 C s 64 0.179178 3 C s
200 -0.152090 9 N s
Vector 28 Occ=2.000000D+00 E=-8.762840D-01
MO Center= -1.7D-01, -7.5D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263699 2 C s 151 -0.255804 6 C s
64 0.167124 3 C s 353 0.166432 14 N s
295 -0.158563 12 N s 122 -0.155746 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349119D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278754 4 C s 6 -0.181215 1 C s
122 0.174516 5 C s 64 0.168050 3 C s
Vector 30 Occ=2.000000D+00 E=-7.749241D-01
MO Center= -8.9D-03, 1.2D+00, -8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.226729 10 C s 258 -0.201025 11 N s
203 -0.158517 9 N pz 6 0.150421 1 C s
Vector 31 Occ=2.000000D+00 E=-7.702075D-01
MO Center= -2.4D-01, 8.3D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.288758 10 C s 6 -0.209117 1 C s
10 -0.157116 1 C s
Vector 32 Occ=2.000000D+00 E=-7.560833D-01
MO Center= 2.8D-03, -1.5D+00, -3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281063 5 C s 64 -0.259654 3 C s
345 -0.158635 14 N s
Vector 33 Occ=2.000000D+00 E=-6.992142D-01
MO Center= -4.5D-01, -1.1D+00, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217137 4 C s 318 0.156760 13 O py
Vector 34 Occ=2.000000D+00 E=-6.499689D-01
MO Center= -2.1D-01, -6.1D-01, -1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.154047 12 N s
Vector 35 Occ=2.000000D+00 E=-6.382864D-01
MO Center= 2.8D-01, -3.0D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218562 14 N s 408 -0.171091 18 O s
437 -0.169404 19 O s 404 -0.165939 18 O s
433 -0.162940 19 O s
Vector 36 Occ=2.000000D+00 E=-6.187714D-01
MO Center= -3.6D-02, -9.7D-01, -2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.149487 24 O s 437 0.148675 19 O s
287 -0.145427 12 N s 16 0.141541 1 C py
433 0.139839 19 O s 559 0.138682 24 O s
Vector 37 Occ=2.000000D+00 E=-5.969587D-01
MO Center= -1.8D-01, -3.8D-01, -9.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.243196 9 N s 534 -0.173656 23 O s
266 -0.158611 11 N s
Vector 38 Occ=2.000000D+00 E=-5.858623D-01
MO Center= 5.2D-01, 1.4D+00, 9.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.310635 9 N s 466 -0.257606 20 O s
462 -0.235504 20 O s 258 0.232456 11 N s
495 -0.223956 21 O s 491 -0.201548 21 O s
266 -0.189575 11 N s 262 0.156373 11 N s
Vector 39 Occ=2.000000D+00 E=-5.794586D-01
MO Center= 6.9D-02, 6.8D-02, 5.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.195360 9 N s 353 0.160501 14 N s
Vector 40 Occ=2.000000D+00 E=-5.736428D-01
MO Center= -1.2D+00, -2.1D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.242463 12 N pz 286 0.159841 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.665614D-01
MO Center= 3.4D-01, 1.1D+00, 6.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.262130 11 N px 255 0.172734 11 N px
263 0.161978 11 N px
Vector 42 Occ=2.000000D+00 E=-5.648482D-01
MO Center= 1.7D+00, -8.9D-02, -6.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.244166 14 N pz 435 0.164111 19 O py
437 0.161761 19 O s 344 0.160573 14 N pz
408 -0.155621 18 O s
Vector 43 Occ=2.000000D+00 E=-5.580244D-01
MO Center= -1.8D+00, -7.0D-01, 2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238734 24 O s 559 0.200700 24 O s
288 0.184556 12 N px 560 -0.163543 24 O px
Vector 44 Occ=2.000000D+00 E=-5.545481D-01
MO Center= -3.8D-02, 1.7D+00, -2.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.182269 21 O s 491 0.154202 21 O s
260 -0.152111 11 N py
Vector 45 Occ=2.000000D+00 E=-5.495525D-01
MO Center= 8.7D-01, -8.5D-02, -4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.201495 14 N py 437 -0.187745 19 O s
408 0.161793 18 O s
Vector 46 Occ=2.000000D+00 E=-5.320076D-01
MO Center= -4.8D-02, -3.6D-01, 9.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.163364 11 N s
Vector 47 Occ=2.000000D+00 E=-5.154038D-01
MO Center= -2.0D-01, 6.0D-01, 6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.176192 20 O s 495 -0.173283 21 O s
260 0.157296 11 N py 493 -0.152226 21 O py
Vector 48 Occ=2.000000D+00 E=-4.858567D-01
MO Center= -5.1D-01, -1.9D-01, 8.1D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.157011 3 C py
Vector 49 Occ=2.000000D+00 E=-4.811272D-01
MO Center= -3.2D-01, -2.6D+00, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.237626 13 O pz 101 -0.224973 4 C s
16 -0.219789 1 C py 323 0.206186 13 O pz
96 0.200689 4 C pz 266 0.188444 11 N s
315 0.161907 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.714301D-01
MO Center= -7.4D-02, -1.1D+00, -3.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.139704 3 C px 230 0.129646 10 C px
186 0.127766 8 H s
Vector 51 Occ=2.000000D+00 E=-4.568012D-01
MO Center= -2.7D-01, 1.2D+00, -7.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.213479 10 C px 370 -0.161038 15 H s
226 0.151415 10 C px
Vector 52 Occ=2.000000D+00 E=-4.445224D-01
MO Center= -3.3D-01, 1.8D+00, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.224107 10 C py 380 -0.221484 16 H s
266 0.199976 11 N s 101 -0.159761 4 C s
227 0.160403 10 C py 379 -0.152168 16 H s
Vector 53 Occ=2.000000D+00 E=-4.359827D-01
MO Center= -4.1D-01, -3.2D+00, -3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.252353 13 O px 320 -0.219269 13 O s
321 0.198023 13 O px 313 0.176821 13 O px
94 -0.169609 4 C px 98 -0.161461 4 C px
Vector 54 Occ=2.000000D+00 E=-4.149556D-01
MO Center= -1.9D-01, -1.3D+00, -3.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.257718 11 N s 101 -0.231414 4 C s
319 -0.225672 13 O pz 16 -0.216271 1 C py
323 -0.200721 13 O pz 9 0.160751 1 C pz
154 0.159132 6 C pz 315 -0.154115 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.605862D-01
MO Center= 3.8D-01, -5.7D-01, -2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.208970 18 O py 410 0.191268 18 O py
405 0.173399 18 O px 409 0.158951 18 O px
561 0.155664 24 O py
Vector 56 Occ=2.000000D+00 E=-3.571238D-01
MO Center= 2.0D+00, 1.8D-01, -8.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.324513 1 C py 436 0.249809 19 O pz
407 -0.246089 18 O pz 101 0.239460 4 C s
440 0.231422 19 O pz 411 -0.220477 18 O pz
160 -0.207966 6 C px 208 -0.191532 9 N s
432 0.172075 19 O pz 403 -0.169480 18 O pz
Vector 57 Occ=2.000000D+00 E=-3.551018D-01
MO Center= -1.7D+00, 4.9D-01, 4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.235307 23 O pz 537 0.217776 23 O pz
531 -0.194898 23 O px 535 -0.183867 23 O px
529 0.162902 23 O pz
Vector 58 Occ=2.000000D+00 E=-3.515932D-01
MO Center= -7.4D-01, 2.6D-01, -7.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.227437 19 O px 295 0.225274 12 N s
438 0.212788 19 O px 562 0.199930 24 O pz
353 0.189781 14 N s 566 0.182739 24 O pz
45 -0.163176 2 C py 430 0.159189 19 O px
533 -0.156729 23 O pz 44 0.155224 2 C px
Vector 59 Occ=2.000000D+00 E=-3.507063D-01
MO Center= 9.9D-02, 3.0D-01, -1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.190184 19 O px 438 0.177312 19 O px
160 -0.173547 6 C px 531 0.170162 23 O px
44 -0.160559 2 C px 535 0.161212 23 O px
Vector 60 Occ=2.000000D+00 E=-3.432294D-01
MO Center= 4.8D-01, 2.1D+00, 1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.403242 9 N s 494 0.273665 21 O pz
498 0.249403 21 O pz 16 -0.230516 1 C py
465 0.209350 20 O pz 101 -0.203803 4 C s
490 0.191879 21 O pz 469 0.181174 20 O pz
461 0.150235 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.358800D-01
MO Center= -7.3D-01, 3.7D-03, 8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.236613 24 O py 565 0.213475 24 O py
531 0.184878 23 O px 535 0.173514 23 O px
406 -0.168408 18 O py 557 0.164889 24 O py
Vector 62 Occ=2.000000D+00 E=-3.264859D-01
MO Center= 3.3D-01, 2.0D+00, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.278976 20 O px 492 -0.272179 21 O px
467 0.253232 20 O px 496 -0.246434 21 O px
459 0.192075 20 O px 488 -0.187324 21 O px
Vector 63 Occ=2.000000D+00 E=-3.217336D-01
MO Center= 2.2D-01, -6.0D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.172043 9 N s 434 0.166277 19 O px
438 0.160589 19 O px 125 -0.157144 5 C pz
38 0.150845 2 C pz
Vector 64 Occ=2.000000D+00 E=-3.170945D-01
MO Center= 3.0D-01, 6.6D-01, 9.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.231151 20 O py 266 -0.222791 11 N s
468 0.206683 20 O py 494 -0.203367 21 O pz
498 -0.190726 21 O pz 10 0.189650 1 C s
208 0.170748 9 N s 460 0.162391 20 O py
Vector 65 Occ=2.000000D+00 E=-2.953904D-01
MO Center= -2.1D-03, 1.3D+00, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.309805 9 N px 205 0.304313 9 N px
197 0.208553 9 N px 11 -0.151908 1 C px
Vector 66 Occ=2.000000D+00 E=-2.917386D-01
MO Center= 3.9D-02, -2.8D-01, 2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.172404 1 C pz 319 0.164728 13 O pz
464 0.161733 20 O py 494 -0.161909 21 O pz
323 0.157871 13 O pz 498 -0.154187 21 O pz
Vector 67 Occ=0.000000D+00 E=-1.337660D-01
MO Center= -6.6D-01, -5.8D-01, -4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.213188 12 N pz 129 0.193753 5 C pz
16 -0.188293 1 C py 71 -0.188551 3 C pz
290 0.188627 12 N pz 537 -0.173803 23 O pz
566 -0.164368 24 O pz 67 -0.157737 3 C pz
125 0.156506 5 C pz 533 -0.153593 23 O pz
Vector 68 Occ=0.000000D+00 E=-1.260265D-01
MO Center= 5.0D-01, -7.4D-02, -3.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.264458 1 C py 101 0.259435 4 C s
266 -0.255447 11 N s 352 -0.241429 14 N pz
13 0.229805 1 C pz 348 -0.210935 14 N pz
411 0.188516 18 O pz 294 -0.182395 12 N pz
440 0.177650 19 O pz 407 0.166257 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.472305D-02
MO Center= 4.4D-01, 1.2D+00, 7.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.490971 14 N s 263 0.372606 11 N px
259 0.315973 11 N px 17 0.313725 1 C pz
496 -0.228183 21 O px 295 -0.224670 12 N s
467 -0.219333 20 O px 255 0.211744 11 N px
162 -0.204956 6 C pz 492 -0.195151 21 O px
Vector 70 Occ=0.000000D+00 E=-6.033586D-02
MO Center= 3.4D-01, -2.8D-01, 7.9D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.339532 11 N s 100 -0.298263 4 C pz
17 -0.284093 1 C pz 162 0.266514 6 C pz
158 0.236478 6 C pz 160 -0.224096 6 C px
16 0.217009 1 C py 96 -0.208993 4 C pz
44 -0.207623 2 C px 263 0.208269 11 N px
Vector 71 Occ=0.000000D+00 E=-5.247629D-02
MO Center= -6.6D-01, -8.5D-01, -9.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.479659 5 C pz 162 -0.463833 6 C pz
42 0.343686 2 C pz 46 0.321911 2 C pz
129 0.273994 5 C pz 158 -0.249146 6 C pz
294 -0.244246 12 N pz 38 0.223030 2 C pz
353 -0.221124 14 N s 290 -0.211686 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.103327D-02
MO Center= 9.1D-01, -4.5D+00, -8.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.236839 8 H s 518 1.064586 22 H s
131 -0.904540 5 C px 101 -0.723561 4 C s
517 0.622830 22 H s 160 0.580039 6 C px
103 0.498173 4 C py 295 -0.484322 12 N s
44 -0.436804 2 C px 97 -0.429793 4 C s
Vector 73 Occ=0.000000D+00 E=-1.335709D-02
MO Center= -9.5D-01, 4.5D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.058516 10 C s 382 -2.296554 16 H s
208 -1.379717 9 N s 178 -1.189149 7 H s
233 1.152859 10 C s 353 1.084259 14 N s
73 -0.962474 3 C px 160 -0.913718 6 C px
44 0.829316 2 C px 74 -0.700874 3 C py
Vector 74 Occ=0.000000D+00 E= 1.741584D-03
MO Center= 8.0D-01, -1.9D+00, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.544854 8 H s 131 -2.825105 5 C px
16 -2.488415 1 C py 73 -2.258368 3 C px
178 -2.241227 7 H s 101 -2.045518 4 C s
208 1.650491 9 N s 160 1.580434 6 C px
15 -1.546280 1 C px 237 -1.499000 10 C s
Vector 75 Occ=0.000000D+00 E= 6.284963D-03
MO Center= -2.4D+00, -2.0D+00, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.205355 7 H s 73 2.966456 3 C px
44 -1.594271 2 C px 72 -1.540294 3 C s
15 1.523137 1 C px 131 1.176779 5 C px
101 -1.161232 4 C s 74 1.146865 3 C py
160 -1.021718 6 C px 353 1.009523 14 N s
Vector 76 Occ=0.000000D+00 E= 1.098699D-02
MO Center= 2.6D-01, 4.4D-01, -1.5D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.788325 10 C s 188 3.296232 8 H s
131 -2.657583 5 C px 160 2.620821 6 C px
353 -1.531701 14 N s 392 -1.463681 17 H s
372 -1.443483 15 H s 295 -1.415349 12 N s
15 -1.366515 1 C px 103 -1.365878 4 C py
Vector 77 Occ=0.000000D+00 E= 2.701676D-02
MO Center= 1.0D-01, 6.5D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.161657 16 H s 295 2.676587 12 N s
208 -2.254256 9 N s 17 2.081943 1 C pz
392 -1.765882 17 H s 160 -1.700120 6 C px
46 -1.517798 2 C pz 372 -1.447099 15 H s
211 -1.373153 9 N pz 269 -1.334214 11 N pz
Vector 78 Occ=0.000000D+00 E= 3.316339D-02
MO Center= -3.4D-01, 5.3D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.414464 2 C px 160 3.142052 6 C px
353 -2.886395 14 N s 295 2.710769 12 N s
392 2.494482 17 H s 45 -1.723105 2 C py
372 -1.683554 15 H s 178 1.612818 7 H s
188 -1.500093 8 H s 15 -1.115673 1 C px
Vector 79 Occ=0.000000D+00 E= 3.814052D-02
MO Center= -5.1D-01, -1.5D-01, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.335159 15 H s 162 1.624432 6 C pz
133 -1.520510 5 C pz 16 1.334596 1 C py
382 -1.274325 16 H s 392 -1.277006 17 H s
101 1.023625 4 C s 238 0.913278 10 C px
46 0.899189 2 C pz 266 -0.870677 11 N s
Vector 80 Occ=0.000000D+00 E= 4.945216D-02
MO Center= -3.2D-01, 3.6D-01, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.619917 4 C py 237 3.617532 10 C s
44 -3.103021 2 C px 101 -2.642011 4 C s
132 -2.641568 5 C py 372 -2.534945 15 H s
16 -2.170181 1 C py 188 -2.088751 8 H s
518 2.017091 22 H s 15 2.001751 1 C px
Vector 81 Occ=0.000000D+00 E= 5.610428D-02
MO Center= 3.3D-01, -2.6D+00, -8.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.467187 4 C py 160 2.429276 6 C px
518 2.370655 22 H s 132 2.270341 5 C py
178 2.101262 7 H s 188 2.043209 8 H s
372 2.037702 15 H s 324 1.988237 13 O s
15 -1.881076 1 C px 130 -1.868033 5 C s
Vector 82 Occ=0.000000D+00 E= 6.086802D-02
MO Center= 2.3D-01, -4.6D-01, -9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.187117 6 C px 237 3.763523 10 C s
16 -3.715552 1 C py 188 -3.003964 8 H s
208 2.728648 9 N s 353 -2.726103 14 N s
15 -2.587187 1 C px 392 -2.491526 17 H s
162 -2.198868 6 C pz 178 -2.185452 7 H s
Vector 83 Occ=0.000000D+00 E= 6.745784D-02
MO Center= -8.7D-01, -1.1D+00, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.080072 1 C py 295 -3.919386 12 N s
266 -3.458375 11 N s 237 -3.376784 10 C s
103 3.335447 4 C py 101 3.177658 4 C s
46 2.637815 2 C pz 45 2.350100 2 C py
44 -2.316220 2 C px 162 2.319629 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.896252D-02
MO Center= 1.2D-01, -1.1D+00, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.119451 1 C py 295 -2.343729 12 N s
101 2.236102 4 C s 132 2.207437 5 C py
353 2.180130 14 N s 372 -1.907114 15 H s
46 1.844178 2 C pz 162 1.737455 6 C pz
75 -1.639180 3 C pz 382 1.608839 16 H s
Vector 85 Occ=0.000000D+00 E= 7.486958D-02
MO Center= 8.8D-02, -8.6D-01, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.573259 8 H s 132 3.469369 5 C py
295 -2.696349 12 N s 44 -2.478444 2 C px
161 -2.436495 6 C py 382 -2.348215 16 H s
392 2.253304 17 H s 178 -2.167637 7 H s
17 2.015657 1 C pz 131 -1.774913 5 C px
Vector 86 Occ=0.000000D+00 E= 8.203127D-02
MO Center= 5.6D-02, -2.4D-01, -6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.230238 1 C py 160 -4.612815 6 C px
101 4.409614 4 C s 208 -3.590942 9 N s
103 2.981519 4 C py 132 2.461143 5 C py
210 2.365032 9 N py 162 2.273955 6 C pz
353 2.169688 14 N s 73 -2.010382 3 C px
Vector 87 Occ=0.000000D+00 E= 8.814598D-02
MO Center= 5.8D-02, -1.0D+00, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.662605 10 C s 16 -4.616165 1 C py
101 -4.223252 4 C s 208 -3.826839 9 N s
266 3.120512 11 N s 104 2.636140 4 C pz
239 -1.804378 10 C py 161 -1.677814 6 C py
295 1.661271 12 N s 178 -1.613829 7 H s
Vector 88 Occ=0.000000D+00 E= 8.923387D-02
MO Center= -9.6D-01, -1.4D+00, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.065736 14 N s 295 -4.771975 12 N s
237 3.890063 10 C s 162 3.176565 6 C pz
567 3.080400 24 O s 131 2.977120 5 C px
160 -2.872625 6 C px 102 -2.669377 4 C px
133 -2.552067 5 C pz 188 -2.355141 8 H s
Vector 89 Occ=0.000000D+00 E= 9.456679D-02
MO Center= 2.4D-01, -7.0D-01, -6.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.158293 1 C py 101 7.402598 4 C s
208 -7.299076 9 N s 188 -6.870188 8 H s
266 -6.506686 11 N s 103 6.085698 4 C py
131 5.590278 5 C px 353 -5.219898 14 N s
44 4.331639 2 C px 161 3.778127 6 C py
Vector 90 Occ=0.000000D+00 E= 9.842275D-02
MO Center= -7.6D-01, -8.6D-01, -7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.072901 10 C s 15 -6.675772 1 C px
16 -6.610290 1 C py 131 -5.856893 5 C px
73 -5.757878 3 C px 178 -5.433708 7 H s
101 -5.232916 4 C s 74 -4.847984 3 C py
160 4.767969 6 C px 188 4.569996 8 H s
Vector 91 Occ=0.000000D+00 E= 1.048712D-01
MO Center= -1.9D-01, -7.7D-01, -6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.756168 14 N s 73 4.457571 3 C px
131 4.309943 5 C px 237 4.210254 10 C s
178 3.733666 7 H s 188 -3.006035 8 H s
102 -2.896728 4 C px 160 -2.908191 6 C px
74 2.528302 3 C py 412 -2.422174 18 O s
Vector 92 Occ=0.000000D+00 E= 1.063935D-01
MO Center= 6.1D-01, -2.4D-01, -6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.385695 18 O s 131 4.226556 5 C px
295 3.896928 12 N s 73 3.753230 3 C px
188 -3.419895 8 H s 266 3.242350 11 N s
470 -2.736303 20 O s 178 2.687343 7 H s
354 -2.522873 14 N px 268 -2.505448 11 N py
Vector 93 Occ=0.000000D+00 E= 1.105173D-01
MO Center= -9.9D-01, 7.4D-02, -6.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.824065 1 C py 237 7.855806 10 C s
101 6.867547 4 C s 266 -5.690902 11 N s
74 4.786331 3 C py 211 4.493775 9 N pz
178 4.295200 7 H s 295 3.882010 12 N s
73 3.505672 3 C px 131 3.262836 5 C px
Vector 94 Occ=0.000000D+00 E= 1.141255D-01
MO Center= -6.7D-01, -8.0D-01, -8.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.442345 10 C s 101 -6.665350 4 C s
178 5.655885 7 H s 160 5.353802 6 C px
266 5.192517 11 N s 131 -5.025097 5 C px
14 -4.839384 1 C s 208 -4.705296 9 N s
188 4.068193 8 H s 72 -3.962751 3 C s
Vector 95 Occ=0.000000D+00 E= 1.174801D-01
MO Center= -1.9D-01, 5.7D-01, -8.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.374105 10 C s 295 -5.004484 12 N s
131 -3.375040 5 C px 392 -2.846812 17 H s
382 -2.798792 16 H s 188 2.766909 8 H s
44 -2.694223 2 C px 103 2.512421 4 C py
17 2.474609 1 C pz 211 2.417372 9 N pz
Vector 96 Occ=0.000000D+00 E= 1.251734D-01
MO Center= 4.7D-01, -2.1D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.857705 11 N py 470 5.301082 20 O s
353 4.788239 14 N s 499 -3.863525 21 O s
266 -3.588818 11 N s 101 3.416899 4 C s
15 3.186069 1 C px 16 3.059635 1 C py
160 -3.001543 6 C px 297 2.394425 12 N py
Vector 97 Occ=0.000000D+00 E= 1.295219D-01
MO Center= -3.3D-01, 1.4D+00, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.422375 9 N s 266 -10.359549 11 N s
382 -6.306919 16 H s 17 -5.824625 1 C pz
237 -5.626222 10 C s 211 4.565306 9 N pz
160 4.523743 6 C px 269 4.532163 11 N pz
372 4.532047 15 H s 162 4.086542 6 C pz
Vector 98 Occ=0.000000D+00 E= 1.351953D-01
MO Center= 2.1D-01, 1.0D+00, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.751759 1 C py 101 18.453675 4 C s
266 -11.189695 11 N s 160 -9.795158 6 C px
237 -9.569021 10 C s 132 6.312351 5 C py
43 -5.837135 2 C s 74 5.317240 3 C py
72 5.275517 3 C s 159 -4.999750 6 C s
Vector 99 Occ=0.000000D+00 E= 1.370293D-01
MO Center= -7.5D-01, -1.1D-01, -4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.674832 6 C pz 208 -5.436320 9 N s
238 4.699992 10 C px 392 -4.674203 17 H s
133 -4.298003 5 C pz 266 4.132474 11 N s
178 -4.035832 7 H s 372 3.900312 15 H s
17 -3.451022 1 C pz 104 3.343511 4 C pz
Vector 100 Occ=0.000000D+00 E= 1.380265D-01
MO Center= -6.7D-01, -5.8D-01, 1.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.128826 2 C px 16 10.133710 1 C py
101 10.161859 4 C s 266 -8.145114 11 N s
15 -7.207113 1 C px 132 7.040532 5 C py
73 -6.035959 3 C px 567 -5.743947 24 O s
159 -5.336605 6 C s 295 5.234685 12 N s
Vector 101 Occ=0.000000D+00 E= 1.448920D-01
MO Center= -4.4D-01, 4.9D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.768066 1 C py 208 -10.823489 9 N s
101 10.292675 4 C s 160 -10.244108 6 C px
353 8.105605 14 N s 237 -7.708226 10 C s
162 6.106800 6 C pz 15 5.948592 1 C px
46 5.552646 2 C pz 17 -5.439123 1 C pz
Vector 102 Occ=0.000000D+00 E= 1.475144D-01
MO Center= -3.1D-01, -3.3D-03, -3.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.785047 1 C py 101 12.949216 4 C s
44 9.137242 2 C px 132 8.266644 5 C py
237 -8.011532 10 C s 15 -6.273785 1 C px
208 -6.123999 9 N s 159 -5.987691 6 C s
102 5.698461 4 C px 295 5.511833 12 N s
Vector 103 Occ=0.000000D+00 E= 1.535714D-01
MO Center= -3.2D-01, -5.0D-01, 4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.718604 6 C px 15 -5.484465 1 C px
131 -5.503601 5 C px 353 -4.948143 14 N s
188 4.515262 8 H s 44 4.492479 2 C px
567 -3.939740 24 O s 296 -3.640007 12 N px
16 -3.287632 1 C py 73 -3.294731 3 C px
Vector 104 Occ=0.000000D+00 E= 1.561550D-01
MO Center= 6.4D-01, 3.0D-01, -3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.031636 14 N s 266 8.696249 11 N s
208 -7.906464 9 N s 237 -7.872846 10 C s
160 -5.495454 6 C px 499 -4.877829 21 O s
470 4.753308 20 O s 269 -4.136314 11 N pz
211 -4.078151 9 N pz 103 3.498770 4 C py
Vector 105 Occ=0.000000D+00 E= 1.604411D-01
MO Center= 4.7D-01, 8.7D-01, -9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.793979 14 N s 441 -6.414985 19 O s
295 -6.351743 12 N s 45 6.267677 2 C py
44 -5.730394 2 C px 392 -5.483196 17 H s
16 -4.250969 1 C py 101 -4.097032 4 C s
132 -3.779587 5 C py 74 -3.680153 3 C py
Vector 106 Occ=0.000000D+00 E= 1.664196D-01
MO Center= -4.5D-01, 3.5D-01, -4.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.185607 1 C py 101 11.890111 4 C s
266 -10.695717 11 N s 295 -9.228725 12 N s
74 7.881596 3 C py 132 6.436291 5 C py
103 -5.011339 4 C py 237 -4.448325 10 C s
160 -4.167346 6 C px 441 -4.091252 19 O s
Vector 107 Occ=0.000000D+00 E= 1.729288D-01
MO Center= 5.2D-01, -7.7D-02, -2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.345378 14 N s 266 -7.638637 11 N s
412 -7.156686 18 O s 103 6.775982 4 C py
46 6.429280 2 C pz 208 4.996223 9 N s
74 -4.307052 3 C py 160 -4.304279 6 C px
538 4.187985 23 O s 188 -4.118434 8 H s
Vector 108 Occ=0.000000D+00 E= 1.750438D-01
MO Center= -4.8D-01, 3.4D-02, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.594621 6 C px 353 -11.292423 14 N s
208 10.388599 9 N s 16 -7.299764 1 C py
17 -5.884179 1 C pz 101 -5.841321 4 C s
15 -5.218699 1 C px 46 4.869896 2 C pz
75 -4.510112 3 C pz 237 4.272969 10 C s
Vector 109 Occ=0.000000D+00 E= 1.795303D-01
MO Center= -2.3D-01, -1.2D+00, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.525608 12 N s 44 10.221848 2 C px
17 9.499715 1 C pz 162 -8.364498 6 C pz
45 -8.317402 2 C py 46 -8.296995 2 C pz
74 7.530046 3 C py 208 -7.496830 9 N s
103 -6.322483 4 C py 16 6.013522 1 C py
Vector 110 Occ=0.000000D+00 E= 1.803623D-01
MO Center= -3.4D-01, -6.4D-01, 5.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.086387 1 C py 266 -14.390893 11 N s
101 13.405565 4 C s 295 9.930553 12 N s
103 6.727970 4 C py 538 -6.686888 23 O s
131 5.678604 5 C px 72 5.558536 3 C s
43 -5.448998 2 C s 46 -5.219462 2 C pz
Vector 111 Occ=0.000000D+00 E= 1.859071D-01
MO Center= -3.6D-01, -3.4D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.000236 12 N s 208 12.190946 9 N s
44 10.517327 2 C px 17 -8.337165 1 C pz
162 7.770672 6 C pz 15 -7.308427 1 C px
441 -6.477359 19 O s 266 -6.439097 11 N s
355 6.232673 14 N py 45 -4.932280 2 C py
Vector 112 Occ=0.000000D+00 E= 1.868368D-01
MO Center= -9.5D-02, -1.1D+00, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.423688 12 N s 160 13.668650 6 C px
353 -12.356830 14 N s 44 11.852053 2 C px
15 -7.665826 1 C px 162 -6.800784 6 C pz
132 -6.135077 5 C py 103 6.076632 4 C py
161 6.093928 6 C py 74 -6.014756 3 C py
Vector 113 Occ=0.000000D+00 E= 1.955456D-01
MO Center= -3.1D-01, 4.2D-01, -9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 16.135627 10 C s 266 16.068347 11 N s
101 -15.164926 4 C s 16 -14.934995 1 C py
208 -9.810654 9 N s 132 -6.079234 5 C py
268 -5.717133 11 N py 14 -4.967219 1 C s
160 4.583066 6 C px 239 -4.529469 10 C py
Vector 114 Occ=0.000000D+00 E= 2.096509D-01
MO Center= 4.7D-01, 7.4D-02, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.989186 14 N s 160 -7.553757 6 C px
208 -5.776625 9 N s 16 5.289374 1 C py
412 -4.801780 18 O s 355 -4.446526 14 N py
101 3.423576 4 C s 266 3.283738 11 N s
15 3.266075 1 C px 295 -3.116974 12 N s
Vector 115 Occ=0.000000D+00 E= 2.106019D-01
MO Center= 4.3D-01, -2.1D-01, 6.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.832009 1 C py 101 18.479077 4 C s
353 -12.465662 14 N s 295 -10.774223 12 N s
266 -9.398182 11 N s 237 -9.314271 10 C s
208 -9.028130 9 N s 132 8.428843 5 C py
72 7.749048 3 C s 268 6.611990 11 N py
Vector 116 Occ=0.000000D+00 E= 2.137334D-01
MO Center= -4.7D-01, -4.7D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.216163 14 N s 160 -9.346443 6 C px
44 -7.242773 2 C px 16 -5.807107 1 C py
15 5.470268 1 C px 295 -5.362065 12 N s
17 4.580574 1 C pz 101 -4.435538 4 C s
567 4.451541 24 O s 412 -3.961294 18 O s
Vector 117 Occ=0.000000D+00 E= 2.205958D-01
MO Center= 8.4D-01, -2.9D-01, 2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.201377 2 C px 295 8.488392 12 N s
46 -7.214744 2 C pz 131 6.622177 5 C px
16 6.495292 1 C py 17 5.801408 1 C pz
101 5.641728 4 C s 188 -5.622529 8 H s
159 -4.638767 6 C s 45 -4.060115 2 C py
Vector 118 Occ=0.000000D+00 E= 2.239088D-01
MO Center= -1.3D-01, -3.6D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 6.307007 23 O s 101 -6.231983 4 C s
295 -5.979922 12 N s 160 5.935521 6 C px
297 -5.836693 12 N py 16 -5.727560 1 C py
353 -5.359709 14 N s 73 4.975527 3 C px
74 -4.226622 3 C py 237 4.243841 10 C s
Vector 119 Occ=0.000000D+00 E= 2.296974D-01
MO Center= -2.7D-01, -7.2D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.265087 1 C py 101 12.291407 4 C s
15 -11.323520 1 C px 44 10.959247 2 C px
17 -10.186500 1 C pz 160 9.019720 6 C px
266 -8.629969 11 N s 237 -8.479665 10 C s
46 6.457511 2 C pz 159 -6.139830 6 C s
Vector 120 Occ=0.000000D+00 E= 2.314499D-01
MO Center= -1.6D-01, 5.5D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.639190 14 N s 17 -10.190532 1 C pz
160 -9.109809 6 C px 162 7.695734 6 C pz
266 -7.434481 11 N s 295 6.760659 12 N s
46 6.466596 2 C pz 43 -6.224191 2 C s
161 -6.074385 6 C py 268 -5.275708 11 N py
Vector 121 Occ=0.000000D+00 E= 2.395076D-01
MO Center= -2.6D-01, 2.6D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.891198 1 C py 160 -11.933953 6 C px
101 11.215073 4 C s 131 6.980212 5 C px
353 6.801351 14 N s 15 6.580910 1 C px
43 -6.090622 2 C s 266 -5.232124 11 N s
295 4.504759 12 N s 132 4.195271 5 C py
Vector 122 Occ=0.000000D+00 E= 2.435435D-01
MO Center= -5.2D-01, -1.5D+00, -9.4D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.473326 1 C py 101 8.433753 4 C s
237 -7.901915 10 C s 45 7.371324 2 C py
103 7.245388 4 C py 132 6.361988 5 C py
208 -6.240880 9 N s 74 -4.553699 3 C py
297 -4.288530 12 N py 43 -3.701975 2 C s
Vector 123 Occ=0.000000D+00 E= 2.480672D-01
MO Center= -1.0D+00, 3.6D-01, 5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.029219 1 C px 44 -8.687282 2 C px
160 -7.240063 6 C px 296 5.827842 12 N px
567 4.685689 24 O s 161 4.646793 6 C py
538 -4.533583 23 O s 297 3.990218 12 N py
73 3.822917 3 C px 354 3.811838 14 N px
Vector 124 Occ=0.000000D+00 E= 2.537535D-01
MO Center= -5.3D-01, -5.3D-01, 7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.166796 4 C s 295 9.853645 12 N s
16 9.795568 1 C py 44 9.032934 2 C px
45 -8.800667 2 C py 74 7.645471 3 C py
17 -7.166664 1 C pz 103 -7.115665 4 C py
162 6.994657 6 C pz 297 6.712000 12 N py
Vector 125 Occ=0.000000D+00 E= 2.582957D-01
MO Center= 5.1D-01, -2.2D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.502683 10 C s 266 -10.185661 11 N s
17 6.410298 1 C pz 131 -5.780635 5 C px
162 -5.472137 6 C pz 188 5.080890 8 H s
132 4.309366 5 C py 208 4.147913 9 N s
159 -3.891975 6 C s 161 -3.619724 6 C py
Vector 126 Occ=0.000000D+00 E= 2.590935D-01
MO Center= -2.2D-01, -1.1D+00, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.144648 1 C py 101 27.176096 4 C s
208 -14.707051 9 N s 266 -14.094896 11 N s
132 13.239471 5 C py 74 12.464639 3 C py
17 12.383570 1 C pz 160 -11.781148 6 C px
131 9.966122 5 C px 237 -9.214236 10 C s
Vector 127 Occ=0.000000D+00 E= 2.622439D-01
MO Center= -4.6D-01, 3.8D-01, -1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.059540 10 C s 16 -11.852200 1 C py
101 -10.715570 4 C s 295 10.041996 12 N s
15 7.000981 1 C px 45 -5.536591 2 C py
266 5.233082 11 N s 14 -5.128999 1 C s
73 4.880827 3 C px 210 -4.844589 9 N py
Vector 128 Occ=0.000000D+00 E= 2.719258D-01
MO Center= -1.0D-01, 8.1D-02, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 15.167378 1 C pz 208 -15.154000 9 N s
16 13.564808 1 C py 46 -12.037176 2 C pz
101 9.938963 4 C s 162 -9.030691 6 C pz
44 7.317774 2 C px 295 6.051542 12 N s
211 -5.267718 9 N pz 75 5.240581 3 C pz
Vector 129 Occ=0.000000D+00 E= 2.757570D-01
MO Center= 5.0D-02, 5.7D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.097543 9 N s 17 11.823294 1 C pz
237 -10.039989 10 C s 233 -8.807382 10 C s
162 -8.320868 6 C pz 15 7.778127 1 C px
266 -7.787133 11 N s 46 -7.592405 2 C pz
211 -5.824003 9 N pz 16 -4.907843 1 C py
Vector 130 Occ=0.000000D+00 E= 2.787326D-01
MO Center= -3.5D-03, -1.4D+00, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 6.080362 10 C s 17 -5.350689 1 C pz
104 5.066691 4 C pz 74 5.021929 3 C py
161 -5.030196 6 C py 103 -4.842851 4 C py
208 4.780966 9 N s 353 -4.605192 14 N s
132 4.547094 5 C py 44 -4.173298 2 C px
Vector 131 Occ=0.000000D+00 E= 2.849462D-01
MO Center= -3.6D-01, -7.8D-02, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.740260 9 N s 16 -19.997914 1 C py
101 -16.947784 4 C s 15 -13.337451 1 C px
353 9.484402 14 N s 161 -9.150150 6 C py
131 -7.508460 5 C px 160 7.180223 6 C px
266 6.950510 11 N s 103 -6.278858 4 C py
Vector 132 Occ=0.000000D+00 E= 2.895749D-01
MO Center= 8.4D-01, -5.8D-02, -7.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 17.910060 14 N s 161 -12.665656 6 C py
441 -9.340140 19 O s 355 9.267297 14 N py
208 8.647918 9 N s 354 -6.464144 14 N px
237 6.372734 10 C s 101 -6.248007 4 C s
14 -5.778011 1 C s 295 -5.456188 12 N s
Vector 133 Occ=0.000000D+00 E= 2.941608D-01
MO Center= -3.5D-01, -1.9D+00, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 13.246407 3 C px 131 11.991495 5 C px
102 -8.710709 4 C px 15 8.264755 1 C px
266 7.102603 11 N s 160 -6.437172 6 C px
178 6.391377 7 H s 188 -6.299596 8 H s
44 -4.983953 2 C px 353 -4.283514 14 N s
Vector 134 Occ=0.000000D+00 E= 2.972898D-01
MO Center= -9.3D-01, -5.0D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.260620 1 C py 295 11.068833 12 N s
15 10.983491 1 C px 101 10.300448 4 C s
160 -9.495398 6 C px 43 -9.247551 2 C s
266 -8.547143 11 N s 132 7.208939 5 C py
162 5.897274 6 C pz 237 -5.829140 10 C s
Vector 135 Occ=0.000000D+00 E= 2.988099D-01
MO Center= 2.6D-01, -2.9D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.900317 9 N s 16 -10.897359 1 C py
131 -8.505737 5 C px 266 -8.220899 11 N s
103 -6.439055 4 C py 101 -6.317301 4 C s
188 5.786520 8 H s 160 5.337555 6 C px
46 -5.285088 2 C pz 45 -5.026598 2 C py
Vector 136 Occ=0.000000D+00 E= 3.033271D-01
MO Center= 7.1D-01, -7.4D-01, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.528115 14 N s 15 -5.730597 1 C px
412 -4.972205 18 O s 355 -4.820854 14 N py
44 4.289838 2 C px 324 3.933687 13 O s
237 -3.841699 10 C s 155 -3.600882 6 C s
159 -3.423585 6 C s 74 3.354809 3 C py
Vector 137 Occ=0.000000D+00 E= 3.116677D-01
MO Center= 8.9D-02, 7.1D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.771913 9 N s 266 -14.675057 11 N s
16 -10.917064 1 C py 268 5.627573 11 N py
46 5.596036 2 C pz 269 5.162364 11 N pz
101 -4.960157 4 C s 44 -4.194308 2 C px
211 4.150670 9 N pz 237 -4.117120 10 C s
Vector 138 Occ=0.000000D+00 E= 3.142339D-01
MO Center= 5.3D-01, -9.4D-02, -8.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.070604 1 C py 101 10.859018 4 C s
353 9.719952 14 N s 74 7.965523 3 C py
43 -7.016032 2 C s 45 -6.892127 2 C py
266 -6.912019 11 N s 160 -5.987665 6 C px
324 -5.962394 13 O s 15 5.875688 1 C px
Vector 139 Occ=0.000000D+00 E= 3.162999D-01
MO Center= -5.8D-01, 2.6D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.209795 1 C py 295 8.752386 12 N s
161 -7.529697 6 C py 132 6.782809 5 C py
43 -6.615102 2 C s 160 -6.244013 6 C px
296 5.388475 12 N px 17 -4.868820 1 C pz
39 -4.869311 2 C s 470 -4.744130 20 O s
Vector 140 Occ=0.000000D+00 E= 3.184421D-01
MO Center= 2.1D-01, -1.3D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.585064 1 C px 73 8.396966 3 C px
295 7.391302 12 N s 44 -6.826849 2 C px
296 6.758397 12 N px 161 5.885050 6 C py
355 -5.766711 14 N py 178 5.507622 7 H s
132 -5.419007 5 C py 210 5.390498 9 N py
Vector 141 Occ=0.000000D+00 E= 3.215622D-01
MO Center= 4.5D-03, 4.7D-03, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.911803 1 C px 160 -10.716659 6 C px
44 -10.482375 2 C px 45 7.660452 2 C py
354 7.202156 14 N px 208 -7.134958 9 N s
268 5.958776 11 N py 296 5.731059 12 N px
161 5.671117 6 C py 295 -5.688476 12 N s
Vector 142 Occ=0.000000D+00 E= 3.272981D-01
MO Center= -8.0D-02, 8.4D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.491589 11 N s 208 -21.990361 9 N s
211 -9.275127 9 N pz 269 -8.315192 11 N pz
161 -8.226979 6 C py 268 -6.973677 11 N py
353 5.809885 14 N s 295 -5.612063 12 N s
209 -5.219272 9 N px 103 -5.103671 4 C py
Vector 143 Occ=0.000000D+00 E= 3.333274D-01
MO Center= 2.3D-02, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.908739 11 N s 101 -13.463921 4 C s
210 -10.638838 9 N py 211 -9.644217 9 N pz
16 -9.426746 1 C py 17 5.994368 1 C pz
269 -5.996296 11 N pz 45 -5.475570 2 C py
14 -5.250138 1 C s 132 -5.147961 5 C py
Vector 144 Occ=0.000000D+00 E= 3.342500D-01
MO Center= -3.0D-01, 4.8D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.994790 4 C s 16 17.510693 1 C py
266 -16.893971 11 N s 237 -16.059430 10 C s
210 15.561143 9 N py 44 10.221609 2 C px
160 -9.876501 6 C px 353 8.657521 14 N s
208 -7.786899 9 N s 45 7.611119 2 C py
Vector 145 Occ=0.000000D+00 E= 3.429627D-01
MO Center= -3.8D-01, -4.4D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.608523 6 C px 208 6.620683 9 N s
74 -6.400846 3 C py 268 5.813016 11 N py
131 -5.727107 5 C px 210 -4.852560 9 N py
353 4.763892 14 N s 295 4.503324 12 N s
297 -4.237985 12 N py 324 -4.122440 13 O s
Vector 146 Occ=0.000000D+00 E= 3.482417D-01
MO Center= -5.2D-02, -3.4D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 40.219883 1 C py 101 36.313255 4 C s
266 -34.197591 11 N s 159 -12.046034 6 C s
237 -11.656927 10 C s 160 -10.591932 6 C px
43 -10.174887 2 C s 72 9.642562 3 C s
132 9.488214 5 C py 14 8.838627 1 C s
Vector 147 Occ=0.000000D+00 E= 3.514641D-01
MO Center= 3.0D-01, -4.0D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.947349 11 N s 353 10.218899 14 N s
441 -8.640961 19 O s 160 8.543054 6 C px
237 -8.485220 10 C s 208 -8.368899 9 N s
355 7.337466 14 N py 101 -7.297747 4 C s
15 -7.226348 1 C px 324 6.825517 13 O s
Vector 148 Occ=0.000000D+00 E= 3.558156D-01
MO Center= 3.2D-01, 2.4D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.231166 11 N s 160 -12.063607 6 C px
16 9.547401 1 C py 208 -7.954645 9 N s
353 7.931817 14 N s 45 -7.508644 2 C py
355 -7.191459 14 N py 43 -7.000664 2 C s
159 -5.544022 6 C s 161 -5.540998 6 C py
Vector 149 Occ=0.000000D+00 E= 3.597452D-01
MO Center= -7.6D-01, -4.4D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.231906 11 N s 160 10.981542 6 C px
45 -10.722100 2 C py 44 10.555914 2 C px
15 -9.050619 1 C px 101 -7.089878 4 C s
353 7.120136 14 N s 538 6.362451 23 O s
74 6.321673 3 C py 237 6.213645 10 C s
Vector 150 Occ=0.000000D+00 E= 3.644965D-01
MO Center= -8.1D-01, 7.6D-01, 1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.784856 11 N s 208 -26.037763 9 N s
237 -13.208402 10 C s 211 -10.845031 9 N pz
353 10.556502 14 N s 210 -7.488756 9 N py
160 -7.325959 6 C px 295 7.346157 12 N s
269 -6.178215 11 N pz 16 5.370513 1 C py
Vector 151 Occ=0.000000D+00 E= 3.691380D-01
MO Center= 3.8D-01, 5.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.469538 11 N s 16 -12.345940 1 C py
268 -12.030506 11 N py 101 -11.183701 4 C s
295 9.898695 12 N s 45 -8.801726 2 C py
103 -8.566521 4 C py 211 -6.816447 9 N pz
208 -6.183957 9 N s 210 6.013988 9 N py
Vector 152 Occ=0.000000D+00 E= 3.723103D-01
MO Center= 6.6D-01, 1.2D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.706658 11 N s 16 -19.397889 1 C py
101 -19.009688 4 C s 103 -14.642184 4 C py
161 -13.601187 6 C py 45 -11.275551 2 C py
211 -10.648275 9 N pz 295 9.788621 12 N s
14 -9.205052 1 C s 297 9.218617 12 N py
Vector 153 Occ=0.000000D+00 E= 3.780191D-01
MO Center= 4.4D-02, -4.7D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.102511 1 C py 101 15.212710 4 C s
208 -10.500237 9 N s 103 10.427378 4 C py
45 9.076163 2 C py 17 7.734232 1 C pz
266 -7.222975 11 N s 295 -6.654992 12 N s
72 5.573344 3 C s 355 -5.427143 14 N py
Vector 154 Occ=0.000000D+00 E= 3.848424D-01
MO Center= 1.1D-01, 1.2D+00, 9.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.358510 9 N s 16 -15.315637 1 C py
103 -13.305608 4 C py 101 -12.521749 4 C s
499 -9.996631 21 O s 269 8.851320 11 N pz
161 -8.039037 6 C py 44 -7.969126 2 C px
160 -8.001757 6 C px 45 -7.679350 2 C py
Vector 155 Occ=0.000000D+00 E= 3.877040D-01
MO Center= 3.7D-01, 4.6D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 54.486793 11 N s 101 -40.289258 4 C s
16 -34.391227 1 C py 237 17.722660 10 C s
211 -16.313086 9 N pz 44 -15.784716 2 C px
132 -13.788551 5 C py 268 -13.380696 11 N py
470 -13.103251 20 O s 72 -12.878437 3 C s
Vector 156 Occ=0.000000D+00 E= 3.989093D-01
MO Center= -1.0D+00, 4.0D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 29.447723 12 N s 266 -13.979709 11 N s
353 13.957685 14 N s 567 -12.714007 24 O s
101 12.522796 4 C s 538 -9.974823 23 O s
43 -9.235744 2 C s 237 -8.201396 10 C s
44 8.081077 2 C px 211 8.083041 9 N pz
Vector 157 Occ=0.000000D+00 E= 4.025807D-01
MO Center= 7.5D-02, 7.8D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 22.721629 14 N s 44 16.684336 2 C px
17 13.092967 1 C pz 15 -13.020408 1 C px
211 -12.016463 9 N pz 208 -11.267513 9 N s
237 11.276827 10 C s 46 -9.976013 2 C pz
266 9.717874 11 N s 296 -9.290311 12 N px
Vector 158 Occ=0.000000D+00 E= 4.062844D-01
MO Center= 2.9D-01, 4.2D-01, -7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 36.904253 1 C py 101 26.938638 4 C s
208 -24.553987 9 N s 160 -16.894414 6 C px
295 15.731087 12 N s 132 11.370914 5 C py
15 11.147214 1 C px 131 10.835540 5 C px
74 10.172893 3 C py 43 -9.957999 2 C s
Vector 159 Occ=0.000000D+00 E= 4.161652D-01
MO Center= 1.1D+00, 3.6D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 27.869895 14 N s 160 -20.818652 6 C px
266 -19.026533 11 N s 412 -14.408782 18 O s
15 12.515241 1 C px 354 10.926172 14 N px
44 -10.044804 2 C px 441 -8.685879 19 O s
470 8.259239 20 O s 210 8.163957 9 N py
Vector 160 Occ=0.000000D+00 E= 4.182947D-01
MO Center= -4.0D-01, 1.7D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 36.868305 1 C py 101 32.981356 4 C s
208 -32.506672 9 N s 295 -22.341926 12 N s
160 -15.807279 6 C px 132 13.469696 5 C py
237 -13.147806 10 C s 269 -10.398417 11 N pz
74 10.195633 3 C py 14 10.113328 1 C s
Vector 161 Occ=0.000000D+00 E= 4.274176D-01
MO Center= 1.6D-01, 9.2D-02, 8.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.311587 14 N s 208 14.609713 9 N s
17 -11.888421 1 C pz 266 -11.938279 11 N s
211 10.298864 9 N pz 161 -9.963899 6 C py
441 -8.680542 19 O s 162 7.537170 6 C pz
210 -7.319311 9 N py 46 7.117462 2 C pz
Vector 162 Occ=0.000000D+00 E= 4.429180D-01
MO Center= -4.9D-01, -1.5D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.837604 11 N s 160 -10.851897 6 C px
15 9.654234 1 C px 208 -8.727883 9 N s
45 6.951081 2 C py 297 -6.745920 12 N py
44 -6.662121 2 C px 237 -6.535224 10 C s
68 6.174209 3 C s 470 -5.676757 20 O s
Vector 163 Occ=0.000000D+00 E= 4.469251D-01
MO Center= 1.7D-01, 4.3D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 15.668634 20 O s 237 -9.605689 10 C s
268 7.362661 11 N py 160 6.870257 6 C px
211 -6.706250 9 N pz 353 -6.491168 14 N s
441 6.447912 19 O s 499 -6.203451 21 O s
155 5.913229 6 C s 567 5.884783 24 O s
Vector 164 Occ=0.000000D+00 E= 4.500831D-01
MO Center= -6.3D-01, 5.5D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.624115 11 N s 101 -12.462739 4 C s
44 -11.319384 2 C px 499 -9.043285 21 O s
74 -8.566247 3 C py 16 -8.012619 1 C py
159 7.578096 6 C s 132 -7.510202 5 C py
17 -7.119460 1 C pz 103 6.645600 4 C py
Vector 165 Occ=0.000000D+00 E= 4.563051D-01
MO Center= -2.4D-01, -1.1D+00, -6.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.278316 1 C py 101 20.240424 4 C s
266 -13.099965 11 N s 74 9.346992 3 C py
208 -8.759401 9 N s 295 7.495788 12 N s
538 -7.496575 23 O s 44 7.247394 2 C px
72 7.244346 3 C s 132 7.235062 5 C py
Vector 166 Occ=0.000000D+00 E= 4.617437D-01
MO Center= -4.2D-01, -6.0D-01, 3.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.560797 12 N s 266 10.527271 11 N s
538 -9.782125 23 O s 441 -9.197178 19 O s
10 -8.620705 1 C s 68 -8.292881 3 C s
45 -8.229131 2 C py 210 -7.987743 9 N py
16 -7.492273 1 C py 44 7.436101 2 C px
Vector 167 Occ=0.000000D+00 E= 4.679517D-01
MO Center= -7.8D-01, -1.9D-01, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 17.090067 23 O s 295 -12.179604 12 N s
160 -11.650682 6 C px 297 -10.018176 12 N py
353 8.400158 14 N s 567 -8.368250 24 O s
16 7.741149 1 C py 45 7.005362 2 C py
208 -6.622238 9 N s 210 5.860319 9 N py
Vector 168 Occ=0.000000D+00 E= 4.745570D-01
MO Center= 4.7D-01, -7.0D-02, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.454096 14 N s 160 -13.934686 6 C px
441 -11.383135 19 O s 16 8.578551 1 C py
210 8.582876 9 N py 101 7.714374 4 C s
39 6.629497 2 C s 126 -6.114099 5 C s
268 -5.892614 11 N py 73 -5.737170 3 C px
Vector 169 Occ=0.000000D+00 E= 4.800451D-01
MO Center= 6.7D-01, 2.1D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 16.161852 19 O s 266 15.613027 11 N s
412 -14.059588 18 O s 470 -13.583028 20 O s
355 -10.239520 14 N py 268 -9.726599 11 N py
295 8.774765 12 N s 208 -8.282107 9 N s
68 -7.074963 3 C s 356 6.960105 14 N pz
Vector 170 Occ=0.000000D+00 E= 4.877743D-01
MO Center= -6.3D-01, -7.9D-01, -9.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.567561 1 C py 567 -16.115874 24 O s
101 15.783609 4 C s 297 -13.605986 12 N py
44 13.112627 2 C px 210 12.525409 9 N py
538 11.104815 23 O s 266 -11.043273 11 N s
296 -10.409890 12 N px 295 8.149924 12 N s
Vector 171 Occ=0.000000D+00 E= 4.939350D-01
MO Center= -2.8D-01, 8.2D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.154270 11 N s 16 -22.418310 1 C py
101 -21.027602 4 C s 499 -17.911469 21 O s
538 12.612470 23 O s 268 12.231849 11 N py
470 11.235032 20 O s 155 -8.779778 6 C s
237 8.804487 10 C s 269 -8.662372 11 N pz
Vector 172 Occ=0.000000D+00 E= 5.015088D-01
MO Center= -6.0D-01, -5.0D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 14.977843 24 O s 295 -11.994546 12 N s
44 -10.942664 2 C px 296 8.699752 12 N px
160 -8.600903 6 C px 353 8.640438 14 N s
412 -8.564103 18 O s 538 -7.493339 23 O s
237 7.208145 10 C s 15 6.931933 1 C px
center of mass
--------------
x = -0.07925070 y = -0.02621802 z = 0.06002868
moments of inertia (a.u.)
------------------
4058.162371391365 -207.160666989291 570.444226235408
-207.160666989291 3671.993445343481 -528.726815721737
570.444226235408 -528.726815721737 6201.141439448696
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.188707 5.808601 5.808601 -11.805908
1 0 1 0 -2.228514 1.463799 1.463799 -5.156111
1 0 0 1 -1.696881 -2.136342 -2.136342 2.575802
2 2 0 0 -89.208280 -781.650786 -781.650786 1474.093292
2 1 1 0 -5.639090 -51.356721 -51.356721 97.074351
2 1 0 1 0.814227 144.058660 144.058660 -287.303093
2 0 2 0 -68.473813 -906.644986 -906.644986 1744.816159
2 0 1 1 -3.512608 -128.647579 -128.647579 253.782551
2 0 0 2 -78.665243 -237.919376 -237.919376 397.173508
Line search:
step= 1.00 grad=-1.8D-04 hess= 5.5D-05 energy= -1015.931313 mode=downhill
new step= 1.66 predicted energy= -1015.931337
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.09883528 0.06521058 -0.15764122
2 C 6.0000 -1.29286197 -0.60945862 0.14513741
3 C 6.0000 -1.41861532 -1.98232854 0.05632458
4 C 6.0000 -0.32191882 -2.75131853 -0.32221574
5 C 6.0000 0.88679567 -2.12748682 -0.60963341
6 C 6.0000 0.97337320 -0.74914418 -0.53503375
7 H 1.0000 -2.36014829 -2.45565013 0.28820591
8 H 1.0000 1.76204392 -2.69638598 -0.89089610
9 N 7.0000 0.02852051 1.47247996 -0.09068073
10 C 6.0000 -0.38472550 2.37891723 -1.15242702
11 N 7.0000 0.48557128 2.01226957 1.08879936
12 N 7.0000 -2.51435897 0.12346338 0.57171612
13 O 8.0000 -0.50002376 -4.08880740 -0.39126271
14 N 7.0000 2.29283727 -0.16446916 -0.87078734
15 H 1.0000 -1.17696600 3.04014013 -0.80329725
16 H 1.0000 -0.75231718 1.76875466 -1.97412903
17 H 1.0000 0.46212316 2.96805310 -1.49949372
18 O 8.0000 3.27595364 -0.79588917 -0.51900287
19 O 8.0000 2.30741380 0.88134898 -1.50029814
20 O 8.0000 0.80084304 1.22306867 1.97560929
21 O 8.0000 0.54826355 3.23073098 1.13709741
22 H 1.0000 0.32030100 -4.52859563 -0.63545705
23 O 8.0000 -2.37712743 1.21092865 1.10562138
24 O 8.0000 -3.58424150 -0.43103539 0.36368099
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.2251289722
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-11.0908967855 -4.9291011451 2.4507715020
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.25279E-07
Largest S eigenvalue : 5.93346E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.25D-07 5.00D-07 5.69D-07 2.01D-06 4.02D-06 5.93D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 5539.1
Time prior to 1st pass: 5539.1
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9308397289 -2.44D+03 2.69D-04 3.46D-03 5564.3
d= 0,ls=0.0,diis 2 -1015.9313254375 -4.86D-04 3.57D-05 8.72D-05 5585.9
d= 0,ls=0.0,diis 3 -1015.9313002771 2.52D-05 2.60D-05 3.94D-04 5607.6
d= 0,ls=0.0,diis 4 -1015.9313352112 -3.49D-05 6.93D-06 1.42D-05 5629.2
d= 0,ls=0.0,diis 5 -1015.9313361576 -9.46D-07 3.11D-06 4.68D-06 5650.9
Total DFT energy = -1015.931336157561
One electron energy = -4216.630569329060
Coulomb energy = 1904.341480296914
Exchange-Corr. energy = -127.867376097634
Nuclear repulsion energy = 1424.225128972217
Numeric. integr. density = 132.000023704170
Total iterative time = 111.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023653D+01
MO Center= -3.8D-01, 2.4D+00, -1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565251 10 C s 225 0.452889 10 C s
Vector 19 Occ=2.000000D+00 E=-1.275330D+00
MO Center= 2.5D+00, -5.4D-02, -9.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.387434 14 N s 404 0.265146 18 O s
433 0.263977 19 O s 349 0.173574 14 N s
437 0.154624 19 O s 408 0.153342 18 O s
Vector 20 Occ=2.000000D+00 E=-1.272564D+00
MO Center= -2.7D+00, 2.7D-01, 6.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.387830 12 N s 530 0.266470 23 O s
559 0.261465 24 O s 291 0.165243 12 N s
534 0.157475 23 O s 563 0.150648 24 O s
Vector 21 Occ=2.000000D+00 E=-1.260521D+00
MO Center= 5.1D-01, 2.1D+00, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.402666 11 N s 491 0.249855 21 O s
462 0.237860 20 O s
Vector 22 Occ=2.000000D+00 E=-1.131759D+00
MO Center= -3.4D-01, -3.9D+00, -4.1D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504724 13 O s 320 0.349116 13 O s
312 -0.171387 13 O s
Vector 23 Occ=2.000000D+00 E=-1.102660D+00
MO Center= 2.6D+00, -3.5D-02, -9.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.355002 18 O s 433 0.356173 19 O s
437 0.246191 19 O s 408 -0.244237 18 O s
347 0.164990 14 N py
Vector 24 Occ=2.000000D+00 E=-1.099570D+00
MO Center= -2.8D+00, 2.8D-01, 6.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.356057 24 O s 530 -0.352377 23 O s
534 -0.252901 23 O s 563 0.250753 24 O s
289 -0.161855 12 N py
Vector 25 Occ=2.000000D+00 E=-1.077831D+00
MO Center= 5.9D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350063 21 O s 462 -0.347731 20 O s
466 -0.258278 20 O s 495 0.254609 21 O s
260 0.201425 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016339D+00
MO Center= 8.4D-02, 1.2D+00, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400635 9 N s 204 0.249042 9 N s
6 0.176063 1 C s 208 -0.151890 9 N s
Vector 27 Occ=2.000000D+00 E=-9.419218D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221833 6 C s 35 0.212372 2 C s
122 0.185656 5 C s 64 0.179226 3 C s
200 -0.152171 9 N s
Vector 28 Occ=2.000000D+00 E=-8.765857D-01
MO Center= -1.7D-01, -7.5D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263742 2 C s 151 -0.256021 6 C s
64 0.166991 3 C s 353 0.166345 14 N s
295 -0.158475 12 N s 122 -0.156092 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349794D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278610 4 C s 6 -0.181030 1 C s
122 0.173994 5 C s 64 0.168339 3 C s
Vector 30 Occ=2.000000D+00 E=-7.752346D-01
MO Center= -8.8D-03, 1.2D+00, -8.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.225345 10 C s 258 -0.200392 11 N s
203 -0.157567 9 N pz 6 0.151882 1 C s
Vector 31 Occ=2.000000D+00 E=-7.702882D-01
MO Center= -2.4D-01, 8.4D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.289712 10 C s 6 -0.208420 1 C s
10 -0.158986 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563959D-01
MO Center= 1.2D-02, -1.5D+00, -3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280716 5 C s 64 -0.259465 3 C s
345 -0.159217 14 N s
Vector 33 Occ=2.000000D+00 E=-6.991359D-01
MO Center= -4.5D-01, -1.1D+00, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217410 4 C s 318 0.156761 13 O py
Vector 34 Occ=2.000000D+00 E=-6.499448D-01
MO Center= -2.0D-01, -6.0D-01, -1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.155192 12 N s
Vector 35 Occ=2.000000D+00 E=-6.384089D-01
MO Center= 2.6D-01, -3.0D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.217115 14 N s 408 -0.169727 18 O s
437 -0.168111 19 O s 404 -0.164550 18 O s
433 -0.161508 19 O s
Vector 36 Occ=2.000000D+00 E=-6.188364D-01
MO Center= -2.8D-02, -9.7D-01, -2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.149058 19 O s 563 0.148879 24 O s
287 -0.144683 12 N s 16 0.141489 1 C py
433 0.140134 19 O s 559 0.138274 24 O s
Vector 37 Occ=2.000000D+00 E=-5.972264D-01
MO Center= -1.9D-01, -3.8D-01, -9.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.244828 9 N s 534 -0.173778 23 O s
266 -0.152957 11 N s
Vector 38 Occ=2.000000D+00 E=-5.857897D-01
MO Center= 5.3D-01, 1.3D+00, 9.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.304113 9 N s 466 -0.254155 20 O s
462 -0.232858 20 O s 258 0.229632 11 N s
495 -0.220865 21 O s 491 -0.198360 21 O s
266 -0.182050 11 N s 262 0.155539 11 N s
Vector 39 Occ=2.000000D+00 E=-5.796819D-01
MO Center= 9.5D-02, 1.2D-01, 8.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.205830 9 N s 353 0.159333 14 N s
Vector 40 Occ=2.000000D+00 E=-5.738227D-01
MO Center= -1.2D+00, -2.2D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.241533 12 N pz 286 0.159255 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.664180D-01
MO Center= 3.7D-01, 1.1D+00, 6.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.261633 11 N px 255 0.172405 11 N px
263 0.161578 11 N px
Vector 42 Occ=2.000000D+00 E=-5.649380D-01
MO Center= 1.6D+00, -7.0D-02, -6.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.244544 14 N pz 435 0.162929 19 O py
344 0.160835 14 N pz 437 0.159966 19 O s
Vector 43 Occ=2.000000D+00 E=-5.581448D-01
MO Center= -1.8D+00, -7.0D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.239411 24 O s 559 0.201142 24 O s
288 0.184625 12 N px 560 -0.164969 24 O px
Vector 44 Occ=2.000000D+00 E=-5.546018D-01
MO Center= -4.6D-02, 1.7D+00, -2.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.182546 21 O s 491 0.154469 21 O s
260 -0.151751 11 N py
Vector 45 Occ=2.000000D+00 E=-5.496231D-01
MO Center= 9.1D-01, -8.6D-02, -4.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202140 14 N py 437 -0.189818 19 O s
408 0.163607 18 O s
Vector 46 Occ=2.000000D+00 E=-5.321102D-01
MO Center= -4.3D-02, -3.6D-01, 9.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.163811 11 N s
Vector 47 Occ=2.000000D+00 E=-5.152788D-01
MO Center= -2.0D-01, 5.9D-01, 6.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.175675 20 O s 495 -0.172933 21 O s
260 0.156558 11 N py 493 -0.152126 21 O py
Vector 48 Occ=2.000000D+00 E=-4.858870D-01
MO Center= -5.1D-01, -1.9D-01, 5.6D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.156494 3 C py
Vector 49 Occ=2.000000D+00 E=-4.815345D-01
MO Center= -3.2D-01, -2.6D+00, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.237712 13 O pz 101 -0.221624 4 C s
16 -0.219521 1 C py 323 0.206171 13 O pz
96 0.200611 4 C pz 266 0.185348 11 N s
315 0.161961 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.716081D-01
MO Center= -7.0D-02, -1.1D+00, -3.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.139502 3 C px 186 0.128591 8 H s
230 0.128340 10 C px 317 -0.126116 13 O px
Vector 51 Occ=2.000000D+00 E=-4.568589D-01
MO Center= -2.7D-01, 1.3D+00, -7.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.212353 10 C px 370 -0.161627 15 H s
226 0.150582 10 C px
Vector 52 Occ=2.000000D+00 E=-4.443676D-01
MO Center= -3.4D-01, 1.8D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.224377 10 C py 380 -0.220857 16 H s
266 0.203383 11 N s 101 -0.161416 4 C s
227 0.160562 10 C py 379 -0.151641 16 H s
235 0.150458 10 C py
Vector 53 Occ=2.000000D+00 E=-4.364619D-01
MO Center= -4.1D-01, -3.1D+00, -3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.251971 13 O px 320 -0.218937 13 O s
321 0.197731 13 O px 313 0.176543 13 O px
94 -0.170423 4 C px 98 -0.162078 4 C px
Vector 54 Occ=2.000000D+00 E=-4.151468D-01
MO Center= -2.0D-01, -1.3D+00, -3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.251692 11 N s 101 -0.225348 4 C s
319 -0.225200 13 O pz 16 -0.212499 1 C py
323 -0.200311 13 O pz 9 0.160635 1 C pz
154 0.158957 6 C pz 315 -0.153785 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.606835D-01
MO Center= 3.5D-01, -5.7D-01, -2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.207119 18 O py 410 0.189490 18 O py
405 0.171736 18 O px 409 0.157483 18 O px
561 0.158035 24 O py
Vector 56 Occ=2.000000D+00 E=-3.571382D-01
MO Center= 2.0D+00, 1.8D-01, -8.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.321359 1 C py 436 0.248990 19 O pz
407 -0.242679 18 O pz 101 0.233605 4 C s
440 0.230584 19 O pz 411 -0.217194 18 O pz
160 -0.202767 6 C px 208 -0.193608 9 N s
432 0.171551 19 O pz 155 -0.168847 6 C s
Vector 57 Occ=2.000000D+00 E=-3.552691D-01
MO Center= -1.8D+00, 4.8D-01, 4.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.235925 23 O pz 537 0.218560 23 O pz
531 -0.195115 23 O px 535 -0.184085 23 O px
529 0.163346 23 O pz
Vector 58 Occ=2.000000D+00 E=-3.518305D-01
MO Center= -8.4D-01, 2.6D-01, -3.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.228903 12 N s 434 0.219179 19 O px
438 0.204865 19 O px 562 0.201688 24 O pz
353 0.184295 14 N s 566 0.184534 24 O pz
45 -0.165287 2 C py 44 0.161542 2 C px
533 -0.156492 23 O pz 430 0.153411 19 O px
Vector 59 Occ=2.000000D+00 E=-3.508194D-01
MO Center= 2.3D-01, 2.9D-01, -2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.194225 19 O px 438 0.181001 19 O px
160 -0.177526 6 C px 531 0.166927 23 O px
535 0.158238 23 O px 44 -0.155146 2 C px
Vector 60 Occ=2.000000D+00 E=-3.431277D-01
MO Center= 5.0D-01, 2.1D+00, 1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.404871 9 N s 494 0.272013 21 O pz
498 0.248022 21 O pz 16 -0.236334 1 C py
465 0.209190 20 O pz 101 -0.206990 4 C s
490 0.190707 21 O pz 469 0.180944 20 O pz
461 0.150100 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.360060D-01
MO Center= -7.1D-01, -1.1D-02, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.234863 24 O py 565 0.211840 24 O py
531 0.185401 23 O px 535 0.173826 23 O px
406 -0.170236 18 O py 557 0.163656 24 O py
410 -0.151488 18 O py
Vector 62 Occ=2.000000D+00 E=-3.262850D-01
MO Center= 3.6D-01, 2.0D+00, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.278839 20 O px 492 -0.272380 21 O px
467 0.253079 20 O px 496 -0.246654 21 O px
459 0.191999 20 O px 488 -0.187455 21 O px
Vector 63 Occ=2.000000D+00 E=-3.218583D-01
MO Center= 2.3D-01, -5.9D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.174016 9 N s 434 0.167331 19 O px
438 0.161585 19 O px 125 -0.155393 5 C pz
38 0.150508 2 C pz
Vector 64 Occ=2.000000D+00 E=-3.168377D-01
MO Center= 3.1D-01, 6.6D-01, 9.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.231028 20 O py 266 -0.220787 11 N s
468 0.206671 20 O py 494 -0.204030 21 O pz
498 -0.191209 21 O pz 10 0.185868 1 C s
208 0.165959 9 N s 460 0.162281 20 O py
Vector 65 Occ=2.000000D+00 E=-2.957357D-01
MO Center= 2.4D-02, 1.3D+00, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.304290 9 N px 205 0.298589 9 N px
197 0.204826 9 N px 11 -0.151143 1 C px
Vector 66 Occ=2.000000D+00 E=-2.915821D-01
MO Center= 4.1D-02, -2.3D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.170702 1 C pz 319 0.162931 13 O pz
464 0.159090 20 O py 494 -0.157853 21 O pz
323 0.156186 13 O pz 498 -0.150230 21 O pz
Vector 67 Occ=0.000000D+00 E=-1.338129D-01
MO Center= -7.5D-01, -5.7D-01, -1.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.216820 12 N pz 16 -0.204386 1 C py
129 0.194143 5 C pz 290 0.191885 12 N pz
71 -0.187336 3 C pz 537 -0.176452 23 O pz
566 -0.167476 24 O pz 67 -0.157071 3 C pz
125 0.156435 5 C pz 533 -0.155773 23 O pz
Vector 68 Occ=0.000000D+00 E=-1.260040D-01
MO Center= 5.9D-01, -8.4D-02, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.273351 1 C py 101 0.265379 4 C s
266 -0.262564 11 N s 352 -0.244627 14 N pz
13 0.229389 1 C pz 348 -0.213746 14 N pz
411 0.191127 18 O pz 440 0.180281 19 O pz
294 -0.176503 12 N pz 407 0.168589 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.486593D-02
MO Center= 4.4D-01, 1.1D+00, 7.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.485829 14 N s 263 0.370222 11 N px
259 0.313856 11 N px 17 0.305544 1 C pz
496 -0.226671 21 O px 467 -0.217858 20 O px
295 -0.214437 12 N s 255 0.210369 11 N px
162 -0.200007 6 C pz 492 -0.193900 21 O px
Vector 70 Occ=0.000000D+00 E=-6.002972D-02
MO Center= 3.4D-01, -2.5D-01, 1.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.324738 11 N s 100 -0.297876 4 C pz
17 -0.283596 1 C pz 162 0.267527 6 C pz
160 -0.238796 6 C px 16 0.233921 1 C py
158 0.233972 6 C pz 263 0.211450 11 N px
44 -0.208666 2 C px 96 -0.208395 4 C pz
Vector 71 Occ=0.000000D+00 E=-5.279317D-02
MO Center= -6.5D-01, -8.5D-01, -9.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.481404 5 C pz 162 -0.467414 6 C pz
42 0.343606 2 C pz 46 0.324499 2 C pz
129 0.273581 5 C pz 158 -0.249182 6 C pz
294 -0.241775 12 N pz 38 0.223351 2 C pz
353 -0.220250 14 N s 290 -0.210066 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.110489D-02
MO Center= 9.2D-01, -4.5D+00, -8.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.238165 8 H s 518 1.063347 22 H s
131 -0.898317 5 C px 101 -0.701031 4 C s
517 0.624786 22 H s 160 0.572271 6 C px
103 0.496850 4 C py 295 -0.479719 12 N s
44 -0.434951 2 C px 97 -0.430296 4 C s
Vector 73 Occ=0.000000D+00 E=-1.343399D-02
MO Center= -9.6D-01, 4.4D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.066690 10 C s 382 -2.294005 16 H s
208 -1.366835 9 N s 178 -1.202899 7 H s
233 1.149348 10 C s 353 1.096354 14 N s
73 -0.977729 3 C px 160 -0.893483 6 C px
44 0.827019 2 C px 74 -0.706115 3 C py
Vector 74 Occ=0.000000D+00 E= 1.688043D-03
MO Center= 7.9D-01, -1.8D+00, -9.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.516196 8 H s 131 -2.789490 5 C px
16 -2.475160 1 C py 73 -2.238012 3 C px
178 -2.217563 7 H s 101 -2.013897 4 C s
208 1.655871 9 N s 160 1.554308 6 C px
237 -1.541336 10 C s 15 -1.527280 1 C px
Vector 75 Occ=0.000000D+00 E= 6.090023D-03
MO Center= -2.4D+00, -2.0D+00, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.203504 7 H s 73 2.973742 3 C px
44 -1.600169 2 C px 15 1.545875 1 C px
72 -1.519555 3 C s 131 1.216282 5 C px
74 1.146051 3 C py 101 -1.105168 4 C s
160 -1.061475 6 C px 353 1.006282 14 N s
Vector 76 Occ=0.000000D+00 E= 1.097050D-02
MO Center= 2.7D-01, 3.9D-01, -1.5D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.782756 10 C s 188 3.321689 8 H s
131 -2.669928 5 C px 160 2.642902 6 C px
353 -1.516803 14 N s 392 -1.450132 17 H s
372 -1.429580 15 H s 295 -1.418261 12 N s
15 -1.389936 1 C px 103 -1.375520 4 C py
Vector 77 Occ=0.000000D+00 E= 2.692532D-02
MO Center= 7.3D-02, 6.2D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.156624 16 H s 295 2.755785 12 N s
208 -2.191101 9 N s 17 2.043077 1 C pz
392 -1.743491 17 H s 160 -1.621360 6 C px
46 -1.494843 2 C pz 372 -1.461534 15 H s
211 -1.362657 9 N pz 269 -1.325532 11 N pz
Vector 78 Occ=0.000000D+00 E= 3.307245D-02
MO Center= -3.1D-01, 5.1D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.431868 2 C px 160 3.165963 6 C px
353 -2.858254 14 N s 295 2.670844 12 N s
392 2.507298 17 H s 45 -1.739200 2 C py
372 -1.637739 15 H s 178 1.599429 7 H s
188 -1.491928 8 H s 15 -1.148347 1 C px
Vector 79 Occ=0.000000D+00 E= 3.810630D-02
MO Center= -5.3D-01, -7.7D-02, -4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.382835 15 H s 162 1.643553 6 C pz
133 -1.509344 5 C pz 392 -1.327896 17 H s
16 1.259387 1 C py 382 -1.265056 16 H s
46 0.940698 2 C pz 101 0.936233 4 C s
238 0.939414 10 C px 295 -0.887734 12 N s
Vector 80 Occ=0.000000D+00 E= 4.954374D-02
MO Center= -3.3D-01, 3.5D-01, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.661975 10 C s 103 3.627094 4 C py
44 -3.098857 2 C px 132 -2.625984 5 C py
101 -2.612760 4 C s 372 -2.492115 15 H s
16 -2.147968 1 C py 188 -2.088349 8 H s
518 2.021727 22 H s 15 1.987292 1 C px
Vector 81 Occ=0.000000D+00 E= 5.605112D-02
MO Center= 3.5D-01, -2.7D+00, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.458264 4 C py 518 2.370767 22 H s
132 2.352653 5 C py 160 2.302880 6 C px
178 2.115487 7 H s 188 2.121620 8 H s
324 1.989909 13 O s 372 1.997662 15 H s
130 -1.880239 5 C s 159 -1.837587 6 C s
Vector 82 Occ=0.000000D+00 E= 6.069451D-02
MO Center= 2.3D-01, -4.5D-01, -9.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.198291 6 C px 237 3.687858 10 C s
16 -3.656072 1 C py 188 -2.965028 8 H s
208 2.763554 9 N s 353 -2.727723 14 N s
15 -2.604762 1 C px 392 -2.521014 17 H s
162 -2.214253 6 C pz 178 -2.141892 7 H s
Vector 83 Occ=0.000000D+00 E= 6.737586D-02
MO Center= -8.7D-01, -1.2D+00, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.228596 1 C py 295 -3.932718 12 N s
266 -3.539071 11 N s 237 -3.393388 10 C s
103 3.321435 4 C py 101 3.274601 4 C s
46 2.618525 2 C pz 45 2.386180 2 C py
44 -2.339404 2 C px 162 2.335978 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.880948D-02
MO Center= 1.1D-01, -1.1D+00, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.169744 1 C py 295 -2.380621 12 N s
101 2.249065 4 C s 132 2.173626 5 C py
353 2.157959 14 N s 372 -1.947359 15 H s
46 1.887006 2 C pz 162 1.755638 6 C pz
75 -1.653425 3 C pz 382 1.642349 16 H s
Vector 85 Occ=0.000000D+00 E= 7.487720D-02
MO Center= 8.4D-02, -8.5D-01, -7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.590640 8 H s 132 3.445868 5 C py
295 -2.630802 12 N s 44 -2.477527 2 C px
161 -2.482894 6 C py 382 -2.341531 16 H s
392 2.270538 17 H s 178 -2.174933 7 H s
17 2.043248 1 C pz 353 1.865571 14 N s
Vector 86 Occ=0.000000D+00 E= 8.198202D-02
MO Center= 3.9D-02, -2.2D-01, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.240470 1 C py 160 -4.605629 6 C px
101 4.372769 4 C s 208 -3.581428 9 N s
103 2.950718 4 C py 132 2.443139 5 C py
210 2.373927 9 N py 162 2.305937 6 C pz
353 2.222769 14 N s 73 -2.058487 3 C px
Vector 87 Occ=0.000000D+00 E= 8.812477D-02
MO Center= 1.1D-01, -1.0D+00, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.453188 10 C s 16 -4.656096 1 C py
101 -4.265083 4 C s 208 -3.593648 9 N s
266 3.130073 11 N s 104 2.557706 4 C pz
295 2.048317 12 N s 239 -1.802947 10 C py
17 1.719535 1 C pz 74 -1.652392 3 C py
Vector 88 Occ=0.000000D+00 E= 8.912273D-02
MO Center= -9.9D-01, -1.4D+00, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.127721 14 N s 295 -4.675383 12 N s
237 4.603127 10 C s 567 3.027392 24 O s
162 2.995985 6 C pz 160 -2.962762 6 C px
131 2.925839 5 C px 102 -2.611545 4 C px
133 -2.608327 5 C pz 208 -2.398898 9 N s
Vector 89 Occ=0.000000D+00 E= 9.461075D-02
MO Center= 2.4D-01, -7.1D-01, -6.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.993940 1 C py 208 -7.321862 9 N s
101 7.191499 4 C s 188 -6.839570 8 H s
266 -6.433335 11 N s 103 6.062587 4 C py
131 5.488241 5 C px 353 -5.215698 14 N s
44 4.377086 2 C px 382 -3.797530 16 H s
Vector 90 Occ=0.000000D+00 E= 9.815844D-02
MO Center= -7.7D-01, -8.8D-01, -7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.998575 10 C s 15 -6.747026 1 C px
16 -6.723054 1 C py 131 -5.842554 5 C px
73 -5.734198 3 C px 178 -5.447729 7 H s
101 -5.261980 4 C s 74 -4.860998 3 C py
160 4.772179 6 C px 188 4.573349 8 H s
Vector 91 Occ=0.000000D+00 E= 1.047467D-01
MO Center= -2.3D-01, -8.3D-01, -6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.858326 3 C px 131 4.598958 5 C px
353 4.443081 14 N s 178 4.085632 7 H s
237 4.085359 10 C s 188 -3.232607 8 H s
102 -3.029253 4 C px 160 -2.936709 6 C px
74 2.634338 3 C py 238 2.228759 10 C px
Vector 92 Occ=0.000000D+00 E= 1.063498D-01
MO Center= 6.1D-01, -1.8D-01, -6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.554242 18 O s 295 3.934792 12 N s
131 3.903912 5 C px 73 3.374907 3 C px
266 3.260685 11 N s 188 -3.192663 8 H s
470 -2.752758 20 O s 354 -2.523301 14 N px
268 -2.455138 11 N py 355 2.392327 14 N py
Vector 93 Occ=0.000000D+00 E= 1.105757D-01
MO Center= -9.9D-01, 6.7D-02, -6.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.848946 1 C py 237 7.830169 10 C s
101 6.858846 4 C s 266 -5.797922 11 N s
74 4.806527 3 C py 211 4.494615 9 N pz
178 4.311410 7 H s 295 3.786229 12 N s
73 3.503614 3 C px 131 3.241058 5 C px
Vector 94 Occ=0.000000D+00 E= 1.141535D-01
MO Center= -6.6D-01, -8.2D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.963941 10 C s 101 -6.459219 4 C s
178 5.615470 7 H s 160 5.443155 6 C px
131 -5.166757 5 C px 266 5.018630 11 N s
208 -4.853265 9 N s 14 -4.780001 1 C s
188 4.253039 8 H s 72 -3.844635 3 C s
Vector 95 Occ=0.000000D+00 E= 1.175115D-01
MO Center= -2.1D-01, 5.7D-01, -7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.976834 10 C s 295 -4.866293 12 N s
131 -3.155970 5 C px 382 -2.955942 16 H s
392 -2.731097 17 H s 44 -2.642380 2 C px
188 2.578561 8 H s 17 2.544833 1 C pz
103 2.538413 4 C py 499 -2.506560 21 O s
Vector 96 Occ=0.000000D+00 E= 1.251094D-01
MO Center= 4.8D-01, -2.3D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.799499 11 N py 470 5.262260 20 O s
353 4.753323 14 N s 499 -3.818805 21 O s
101 3.610217 4 C s 266 -3.620434 11 N s
16 3.357496 1 C py 15 3.195491 1 C px
160 -3.041029 6 C px 297 2.380753 12 N py
Vector 97 Occ=0.000000D+00 E= 1.295071D-01
MO Center= -3.5D-01, 1.4D+00, -8.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.275537 9 N s 266 -10.288624 11 N s
382 -6.269517 16 H s 17 -5.794694 1 C pz
237 -5.668006 10 C s 372 4.625986 15 H s
211 4.525788 9 N pz 160 4.463032 6 C px
269 4.429315 11 N pz 162 4.163568 6 C pz
Vector 98 Occ=0.000000D+00 E= 1.349818D-01
MO Center= 2.3D-01, 1.0D+00, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.393499 1 C py 101 17.966441 4 C s
266 -10.868009 11 N s 160 -9.803456 6 C px
237 -9.562746 10 C s 132 5.989828 5 C py
43 -5.769162 2 C s 74 5.254766 3 C py
72 5.079830 3 C s 159 -4.723160 6 C s
Vector 99 Occ=0.000000D+00 E= 1.371093D-01
MO Center= -7.8D-01, -8.9D-02, -4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.651251 6 C pz 208 -5.475043 9 N s
392 -4.750474 17 H s 238 4.724002 10 C px
266 4.349893 11 N s 133 -4.290356 5 C pz
178 -4.104328 7 H s 372 3.774329 15 H s
17 -3.487338 1 C pz 567 -3.401337 24 O s
Vector 100 Occ=0.000000D+00 E= 1.379245D-01
MO Center= -6.8D-01, -5.5D-01, 2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.118480 2 C px 16 10.122555 1 C py
101 10.087858 4 C s 266 -8.236432 11 N s
15 -7.019074 1 C px 132 6.938966 5 C py
73 -5.999067 3 C px 567 -5.721983 24 O s
159 -5.307981 6 C s 295 5.297032 12 N s
Vector 101 Occ=0.000000D+00 E= 1.449850D-01
MO Center= -4.4D-01, 4.9D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.679224 1 C py 208 -11.034077 9 N s
160 -10.230831 6 C px 101 10.071418 4 C s
353 8.224350 14 N s 237 -7.565724 10 C s
162 6.169756 6 C pz 15 5.936645 1 C px
46 5.583196 2 C pz 17 -5.476165 1 C pz
Vector 102 Occ=0.000000D+00 E= 1.473077D-01
MO Center= -3.1D-01, -2.3D-02, -2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.950503 1 C py 101 13.023851 4 C s
44 9.179082 2 C px 132 8.215689 5 C py
237 -7.962210 10 C s 15 -6.221010 1 C px
159 -5.965963 6 C s 208 -5.993912 9 N s
102 5.646047 4 C px 295 5.629938 12 N s
Vector 103 Occ=0.000000D+00 E= 1.535537D-01
MO Center= -3.0D-01, -5.0D-01, 2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -5.515171 1 C px 160 5.531663 6 C px
131 -5.425408 5 C px 44 4.583660 2 C px
188 4.533917 8 H s 353 -4.506871 14 N s
567 -3.915528 24 O s 296 -3.590334 12 N px
73 -3.314239 3 C px 46 3.126832 2 C pz
Vector 104 Occ=0.000000D+00 E= 1.561751D-01
MO Center= 6.3D-01, 3.4D-01, -6.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.498436 14 N s 266 8.744959 11 N s
237 -7.985235 10 C s 208 -7.880553 9 N s
160 -5.704592 6 C px 499 -5.029459 21 O s
470 4.969913 20 O s 269 -4.241988 11 N pz
211 -4.164535 9 N pz 103 3.587223 4 C py
Vector 105 Occ=0.000000D+00 E= 1.604897D-01
MO Center= 5.0D-01, 8.4D-01, -9.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.530759 14 N s 295 -6.477181 12 N s
441 -6.418915 19 O s 45 6.197355 2 C py
44 -6.076907 2 C px 392 -5.476209 17 H s
16 -4.178632 1 C py 101 -3.886918 4 C s
132 -3.724095 5 C py 73 3.596308 3 C px
Vector 106 Occ=0.000000D+00 E= 1.663229D-01
MO Center= -4.2D-01, 3.4D-01, -3.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.489931 1 C py 101 11.996900 4 C s
266 -10.518509 11 N s 295 -8.745955 12 N s
74 8.003502 3 C py 132 6.511114 5 C py
103 -5.101886 4 C py 237 -4.721017 10 C s
160 -4.321350 6 C px 441 -4.128833 19 O s
Vector 107 Occ=0.000000D+00 E= 1.729720D-01
MO Center= 5.5D-01, -1.5D-02, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.536635 14 N s 266 -7.584233 11 N s
412 -7.202410 18 O s 46 6.655227 2 C pz
103 6.314484 4 C py 208 5.457609 9 N s
538 4.162516 23 O s 188 -4.014908 8 H s
237 3.974653 10 C s 74 -3.928200 3 C py
Vector 108 Occ=0.000000D+00 E= 1.749315D-01
MO Center= -5.2D-01, 4.6D-02, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.656661 6 C px 353 -11.472881 14 N s
208 10.657261 9 N s 16 -7.325050 1 C py
17 -5.941534 1 C pz 101 -5.759803 4 C s
15 -5.197524 1 C px 46 4.650366 2 C pz
75 -4.375111 3 C pz 237 3.816151 10 C s
Vector 109 Occ=0.000000D+00 E= 1.796581D-01
MO Center= -2.0D-01, -1.2D+00, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.743618 12 N s 44 9.250907 2 C px
17 9.101310 1 C pz 162 -8.692677 6 C pz
45 -7.870569 2 C py 103 -7.758294 4 C py
266 7.439970 11 N s 46 -7.299519 2 C pz
208 -7.246475 9 N s 74 7.071073 3 C py
Vector 110 Occ=0.000000D+00 E= 1.806073D-01
MO Center= -4.0D-01, -6.2D-01, 9.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.834810 1 C py 101 13.773682 4 C s
295 13.514055 12 N s 266 -13.327317 11 N s
44 7.527617 2 C px 538 -7.268631 23 O s
46 -6.559417 2 C pz 43 -6.336338 2 C s
159 -5.808412 6 C s 103 5.416149 4 C py
Vector 111 Occ=0.000000D+00 E= 1.859741D-01
MO Center= -3.4D-01, -3.5D-01, -3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.846468 12 N s 208 12.260905 9 N s
44 10.639012 2 C px 17 -8.157290 1 C pz
162 7.608493 6 C pz 15 -7.478379 1 C px
266 -6.725486 11 N s 441 -6.431914 19 O s
355 6.247840 14 N py 45 -4.497015 2 C py
Vector 112 Occ=0.000000D+00 E= 1.868793D-01
MO Center= -7.0D-02, -1.1D+00, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.924833 12 N s 160 13.603163 6 C px
353 -12.516812 14 N s 44 11.155853 2 C px
15 -7.299600 1 C px 162 -6.884618 6 C pz
132 -6.528431 5 C py 74 -6.353336 3 C py
103 6.243264 4 C py 161 6.208062 6 C py
Vector 113 Occ=0.000000D+00 E= 1.954021D-01
MO Center= -3.3D-01, 3.9D-01, -9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 16.100746 10 C s 266 16.023499 11 N s
16 -15.224735 1 C py 101 -15.234679 4 C s
208 -9.537388 9 N s 132 -6.069755 5 C py
268 -5.717025 11 N py 14 -5.014346 1 C s
160 4.631664 6 C px 239 -4.560215 10 C py
Vector 114 Occ=0.000000D+00 E= 2.094107D-01
MO Center= 5.4D-01, 7.9D-02, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.997921 14 N s 160 -7.990918 6 C px
412 -5.217179 18 O s 208 -5.095889 9 N s
355 -4.671017 14 N py 266 4.396445 11 N s
15 3.654628 1 C px 16 3.304196 1 C py
44 -2.802723 2 C px 295 -2.805160 12 N s
Vector 115 Occ=0.000000D+00 E= 2.106378D-01
MO Center= 3.9D-01, -1.9D-01, -8.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.141071 1 C py 101 18.393027 4 C s
353 -12.217289 14 N s 295 -10.635398 12 N s
208 -9.553919 9 N s 237 -9.308414 10 C s
266 -8.938600 11 N s 132 8.281142 5 C py
72 7.691842 3 C s 268 6.367381 11 N py
Vector 116 Occ=0.000000D+00 E= 2.136782D-01
MO Center= -4.0D-01, -4.6D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.486542 14 N s 160 -8.779313 6 C px
44 -7.843397 2 C px 16 -7.375543 1 C py
101 -5.759151 4 C s 295 -5.676818 12 N s
15 5.534866 1 C px 17 4.890854 1 C pz
567 4.555037 24 O s 412 -3.901164 18 O s
Vector 117 Occ=0.000000D+00 E= 2.204643D-01
MO Center= 7.9D-01, -3.3D-01, 2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.166171 2 C px 295 8.523780 12 N s
46 -7.400596 2 C pz 131 6.478139 5 C px
17 6.241041 1 C pz 16 5.735195 1 C py
188 -5.657881 8 H s 101 4.886936 4 C s
159 -4.547315 6 C s 15 -4.064280 1 C px
Vector 118 Occ=0.000000D+00 E= 2.238730D-01
MO Center= -1.4D-01, -3.6D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.903817 4 C s 16 6.537726 1 C py
538 -6.366477 23 O s 160 -6.271147 6 C px
295 5.964584 12 N s 297 5.781699 12 N py
353 5.466564 14 N s 73 -5.003054 3 C px
237 -4.837792 10 C s 74 4.355732 3 C py
Vector 119 Occ=0.000000D+00 E= 2.297905D-01
MO Center= -3.3D-01, -7.7D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.233183 1 C py 101 11.300446 4 C s
15 -11.172128 1 C px 44 10.490321 2 C px
160 9.880392 6 C px 17 -8.708391 1 C pz
237 -8.696865 10 C s 266 -7.413147 11 N s
178 5.652489 7 H s 46 5.564593 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.315524D-01
MO Center= -1.1D-01, 6.0D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.516919 14 N s 17 -11.579493 1 C pz
162 8.463309 6 C pz 266 -8.336375 11 N s
160 -7.762782 6 C px 46 7.429115 2 C pz
295 6.821266 12 N s 43 -6.418226 2 C s
16 5.868132 1 C py 161 -5.649531 6 C py
Vector 121 Occ=0.000000D+00 E= 2.395957D-01
MO Center= -2.4D-01, 2.5D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.612119 1 C py 160 -11.881446 6 C px
101 10.119439 4 C s 15 6.934239 1 C px
131 6.938824 5 C px 353 6.665837 14 N s
43 -5.751376 2 C s 266 -4.480295 11 N s
295 4.429495 12 N s 74 3.767350 3 C py
Vector 122 Occ=0.000000D+00 E= 2.433734D-01
MO Center= -5.6D-01, -1.4D+00, -1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.248146 1 C py 101 8.907025 4 C s
237 -8.609648 10 C s 45 7.513468 2 C py
103 7.455699 4 C py 208 -6.579481 9 N s
132 6.337300 5 C py 74 -4.382736 3 C py
297 -4.255353 12 N py 43 -3.833367 2 C s
Vector 123 Occ=0.000000D+00 E= 2.478499D-01
MO Center= -1.1D+00, 3.4D-01, 5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.635490 1 C px 44 -8.251131 2 C px
160 -6.996799 6 C px 296 5.780696 12 N px
567 4.614674 24 O s 538 -4.576663 23 O s
161 4.538319 6 C py 297 3.985560 12 N py
354 3.803024 14 N px 73 3.654858 3 C px
Vector 124 Occ=0.000000D+00 E= 2.534090D-01
MO Center= -5.3D-01, -5.6D-01, 2.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.286062 4 C s 16 11.088447 1 C py
44 9.375236 2 C px 295 9.295152 12 N s
45 -8.567438 2 C py 74 7.953176 3 C py
17 -7.286827 1 C pz 162 7.227274 6 C pz
103 -7.116559 4 C py 132 6.760945 5 C py
Vector 125 Occ=0.000000D+00 E= 2.582809D-01
MO Center= 5.8D-01, -3.1D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.775642 10 C s 266 -12.328882 11 N s
17 8.158690 1 C pz 132 6.864382 5 C py
162 -5.726885 6 C pz 159 -5.112005 6 C s
188 4.997370 8 H s 16 4.551510 1 C py
43 -4.388529 2 C s 161 -4.010013 6 C py
Vector 126 Occ=0.000000D+00 E= 2.591495D-01
MO Center= -2.5D-01, -8.4D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.574198 1 C py 101 26.359888 4 C s
208 -15.350429 9 N s 74 12.516472 3 C py
160 -12.108481 6 C px 132 11.819043 5 C py
266 -11.639643 11 N s 237 -11.326777 10 C s
17 11.065835 1 C pz 131 10.729944 5 C px
Vector 127 Occ=0.000000D+00 E= 2.619550D-01
MO Center= -4.5D-01, 2.6D-01, -5.0D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 18.567769 10 C s 16 -12.491381 1 C py
101 -11.004399 4 C s 295 9.998623 12 N s
15 6.719494 1 C px 266 5.959710 11 N s
45 -5.768533 2 C py 14 -4.877900 1 C s
72 -4.581364 3 C s 210 -4.597328 9 N py
Vector 128 Occ=0.000000D+00 E= 2.719704D-01
MO Center= -7.6D-02, 8.7D-02, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.552462 9 N s 17 -14.856793 1 C pz
16 -13.748078 1 C py 46 11.816582 2 C pz
101 -9.967934 4 C s 162 8.863149 6 C pz
44 -7.564604 2 C px 295 -6.206192 12 N s
132 -5.243822 5 C py 75 -5.105944 3 C pz
Vector 129 Occ=0.000000D+00 E= 2.759890D-01
MO Center= 5.8D-02, 5.6D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.504290 9 N s 17 11.687676 1 C pz
237 -9.509077 10 C s 233 -8.743926 10 C s
162 -8.414998 6 C pz 15 7.708317 1 C px
266 -7.744698 11 N s 46 -7.635957 2 C pz
211 -5.660844 9 N pz 16 -5.129464 1 C py
Vector 130 Occ=0.000000D+00 E= 2.787951D-01
MO Center= -6.1D-02, -1.4D+00, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 6.634259 10 C s 17 -6.195352 1 C pz
74 5.170213 3 C py 104 5.114834 4 C pz
161 -4.949614 6 C py 103 -4.792338 4 C py
132 4.756368 5 C py 353 -4.660342 14 N s
44 -4.142626 2 C px 297 3.776281 12 N py
Vector 131 Occ=0.000000D+00 E= 2.849899D-01
MO Center= -3.0D-01, -9.8D-02, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.771930 9 N s 16 -19.973091 1 C py
101 -16.793331 4 C s 15 -13.629382 1 C px
353 10.115824 14 N s 161 -9.678608 6 C py
131 -7.412767 5 C px 160 6.916386 6 C px
266 6.877265 11 N s 103 -6.586890 4 C py
Vector 132 Occ=0.000000D+00 E= 2.895634D-01
MO Center= 8.5D-01, -1.2D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 17.066967 14 N s 161 -12.215691 6 C py
355 9.220662 14 N py 441 -9.185513 19 O s
208 7.991972 9 N s 237 6.213273 10 C s
354 -6.087435 14 N px 14 -5.758073 1 C s
101 -5.743801 4 C s 162 5.434585 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.941768D-01
MO Center= -3.3D-01, -1.9D+00, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 13.184539 3 C px 131 12.225828 5 C px
102 -8.621369 4 C px 15 8.248024 1 C px
266 7.333980 11 N s 188 -6.677138 8 H s
160 -6.266364 6 C px 178 6.291397 7 H s
353 -4.890742 14 N s 44 -4.676705 2 C px
Vector 134 Occ=0.000000D+00 E= 2.973449D-01
MO Center= -1.0D+00, -4.9D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.542286 1 C py 15 11.449244 1 C px
101 10.982334 4 C s 295 11.006724 12 N s
160 -9.967981 6 C px 43 -9.093563 2 C s
266 -7.690861 11 N s 132 6.597961 5 C py
237 -6.137082 10 C s 162 5.930795 6 C pz
Vector 135 Occ=0.000000D+00 E= 2.990907D-01
MO Center= 2.2D-01, -2.7D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.437464 9 N s 16 -8.988896 1 C py
266 -8.517881 11 N s 131 -7.704481 5 C px
103 -6.234878 4 C py 46 -5.754680 2 C pz
188 5.714684 8 H s 45 -5.424342 2 C py
295 5.198829 12 N s 130 -4.881512 5 C s
Vector 136 Occ=0.000000D+00 E= 3.033662D-01
MO Center= 7.1D-01, -7.5D-01, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.761036 14 N s 15 -5.655055 1 C px
412 -5.029142 18 O s 355 -4.825288 14 N py
44 4.078349 2 C px 324 3.997491 13 O s
237 -3.693837 10 C s 155 -3.556304 6 C s
159 -3.397192 6 C s 74 3.325582 3 C py
Vector 137 Occ=0.000000D+00 E= 3.115176D-01
MO Center= 1.2D-01, 7.8D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.946720 9 N s 266 -14.887072 11 N s
16 -11.147120 1 C py 268 5.696846 11 N py
46 5.306804 2 C pz 269 5.228575 11 N pz
101 -4.914938 4 C s 44 -4.412735 2 C px
237 -4.427640 10 C s 211 4.095990 9 N pz
Vector 138 Occ=0.000000D+00 E= 3.143721D-01
MO Center= 3.7D-01, -1.6D-01, -3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.012565 1 C py 101 11.780334 4 C s
353 9.504818 14 N s 74 8.532274 3 C py
43 -8.083665 2 C s 45 -7.151668 2 C py
160 -6.939942 6 C px 15 6.897096 1 C px
295 6.454828 12 N s 266 -6.409317 11 N s
Vector 139 Occ=0.000000D+00 E= 3.159922D-01
MO Center= -6.7D-01, 2.4D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 8.866721 12 N s 16 7.136957 1 C py
161 -6.520933 6 C py 132 5.757653 5 C py
43 -5.658819 2 C s 160 -5.095483 6 C px
296 5.050249 12 N px 39 -5.005584 2 C s
17 -4.827956 1 C pz 46 4.611486 2 C pz
Vector 140 Occ=0.000000D+00 E= 3.182807D-01
MO Center= 3.7D-01, -4.1D-02, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.635680 1 C px 73 8.277337 3 C px
161 7.443217 6 C py 44 -7.115566 2 C px
296 6.472090 12 N px 132 -6.271732 5 C py
210 6.128853 9 N py 295 6.114177 12 N s
355 -5.719011 14 N py 178 5.137141 7 H s
Vector 141 Occ=0.000000D+00 E= 3.215984D-01
MO Center= 9.6D-02, 4.4D-02, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.928394 6 C px 15 -10.658942 1 C px
44 10.446181 2 C px 354 -7.570537 14 N px
45 -7.479107 2 C py 208 7.167791 9 N s
268 -5.834996 11 N py 295 5.777914 12 N s
296 -5.643907 12 N px 237 5.209388 10 C s
Vector 142 Occ=0.000000D+00 E= 3.272866D-01
MO Center= -3.5D-02, 8.8D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.534265 11 N s 208 -21.897307 9 N s
211 -9.375887 9 N pz 269 -8.237732 11 N pz
161 -8.156793 6 C py 268 -7.225563 11 N py
353 5.690040 14 N s 160 -5.108816 6 C px
209 -5.089608 9 N px 297 -5.101855 12 N py
Vector 143 Occ=0.000000D+00 E= 3.334025D-01
MO Center= -1.5D-04, 1.1D+00, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.047755 11 N s 101 -13.395393 4 C s
210 -11.105917 9 N py 211 -9.728010 9 N pz
16 -9.333804 1 C py 17 6.390118 1 C pz
269 -6.192691 11 N pz 45 -5.552411 2 C py
14 -5.337346 1 C s 132 -5.294076 5 C py
Vector 144 Occ=0.000000D+00 E= 3.344011D-01
MO Center= -2.8D-01, 5.0D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.666146 4 C s 16 16.506058 1 C py
237 -15.838823 10 C s 266 -15.141747 11 N s
210 14.920613 9 N py 44 10.026671 2 C px
160 -9.552079 6 C px 353 8.745780 14 N s
208 -8.063747 9 N s 45 7.244368 2 C py
Vector 145 Occ=0.000000D+00 E= 3.424454D-01
MO Center= -3.4D-01, -3.8D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.269037 6 C px 74 -6.620785 3 C py
208 5.964659 9 N s 131 -5.906644 5 C px
268 5.655612 11 N py 210 -5.065352 9 N py
295 4.779921 12 N s 353 4.782700 14 N s
15 -4.219380 1 C px 103 3.957117 4 C py
Vector 146 Occ=0.000000D+00 E= 3.483733D-01
MO Center= 4.3D-02, -3.0D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 40.272119 1 C py 101 36.132613 4 C s
266 -35.400372 11 N s 159 -11.960094 6 C s
237 -10.935468 10 C s 160 -10.856274 6 C px
43 -10.405327 2 C s 72 9.397303 3 C s
132 9.333661 5 C py 44 8.965347 2 C px
Vector 147 Occ=0.000000D+00 E= 3.513314D-01
MO Center= 3.0D-01, -4.4D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.462264 11 N s 353 9.459886 14 N s
237 -9.244318 10 C s 208 -8.731710 9 N s
441 -8.651075 19 O s 160 8.357726 6 C px
355 7.744782 14 N py 15 -7.246551 1 C px
324 6.727605 13 O s 354 -6.718339 14 N px
Vector 148 Occ=0.000000D+00 E= 3.561345D-01
MO Center= 3.4D-01, 2.1D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.847301 11 N s 160 -11.494186 6 C px
16 9.454873 1 C py 208 -8.353916 9 N s
353 7.988913 14 N s 45 -7.012576 2 C py
355 -6.820320 14 N py 43 -6.765214 2 C s
161 -5.359560 6 C py 269 -5.356941 11 N pz
Vector 149 Occ=0.000000D+00 E= 3.597313D-01
MO Center= -8.4D-01, -5.0D-01, 9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.958298 11 N s 44 10.986872 2 C px
45 -10.857005 2 C py 160 10.035616 6 C px
15 -8.767844 1 C px 353 7.913498 14 N s
74 6.511408 3 C py 538 6.481205 23 O s
101 -5.789120 4 C s 209 -5.389143 9 N px
Vector 150 Occ=0.000000D+00 E= 3.648761D-01
MO Center= -8.4D-01, 7.9D-01, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.105157 11 N s 208 -26.230126 9 N s
237 -13.670982 10 C s 211 -10.540773 9 N pz
353 9.822254 14 N s 160 -8.245840 6 C px
295 7.754012 12 N s 210 -7.295949 9 N py
16 6.531075 1 C py 269 -6.185220 11 N pz
Vector 151 Occ=0.000000D+00 E= 3.689809D-01
MO Center= 4.0D-01, 5.5D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.702679 11 N s 268 -12.027515 11 N py
16 -11.396166 1 C py 101 -10.223982 4 C s
295 10.150524 12 N s 45 -8.909086 2 C py
103 -8.520397 4 C py 211 -6.721048 9 N pz
208 -6.300129 9 N s 210 6.134888 9 N py
Vector 152 Occ=0.000000D+00 E= 3.720373D-01
MO Center= 6.7D-01, 1.2D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 29.309764 11 N s 16 -20.349122 1 C py
101 -19.829914 4 C s 103 -15.347622 4 C py
161 -13.836852 6 C py 45 -12.051421 2 C py
211 -10.937666 9 N pz 295 10.244643 12 N s
14 -9.648218 1 C s 297 9.293750 12 N py
Vector 153 Occ=0.000000D+00 E= 3.780721D-01
MO Center= 3.3D-02, -4.4D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.873792 1 C py 101 14.224331 4 C s
103 10.134048 4 C py 208 -9.825656 9 N s
45 9.128400 2 C py 17 7.732776 1 C pz
266 -7.120312 11 N s 295 -6.822570 12 N s
72 5.336196 3 C s 237 -5.124857 10 C s
Vector 154 Occ=0.000000D+00 E= 3.851439D-01
MO Center= 9.7D-02, 1.3D+00, 9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.973627 9 N s 103 -13.290341 4 C py
16 -10.753179 1 C py 499 -9.828299 21 O s
269 9.235134 11 N pz 74 7.898010 3 C py
160 -7.885577 6 C px 45 -7.814180 2 C py
161 -7.656031 6 C py 101 -7.432452 4 C s
Vector 155 Occ=0.000000D+00 E= 3.877313D-01
MO Center= 4.2D-01, 4.1D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 55.572107 11 N s 101 -41.239355 4 C s
16 -35.953349 1 C py 237 18.060527 10 C s
211 -16.419325 9 N pz 44 -16.321028 2 C px
470 -13.823872 20 O s 72 -13.275577 3 C s
268 -13.065483 11 N py 132 -12.952418 5 C py
Vector 156 Occ=0.000000D+00 E= 3.986592D-01
MO Center= -1.1D+00, 4.3D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 29.361356 12 N s 266 -15.205821 11 N s
101 14.488807 4 C s 567 -12.611898 24 O s
353 11.666540 14 N s 538 -10.088473 23 O s
43 -9.825452 2 C s 16 9.757532 1 C py
237 -9.354905 10 C s 211 9.189440 9 N pz
Vector 157 Occ=0.000000D+00 E= 4.028302D-01
MO Center= 2.0D-01, 8.1D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.498204 14 N s 44 15.782543 2 C px
15 -15.032052 1 C px 17 10.617790 1 C pz
237 10.091686 10 C s 211 -9.932490 9 N pz
441 -9.254963 19 O s 296 -9.016731 12 N px
46 -7.908657 2 C pz 159 -7.446826 6 C s
Vector 158 Occ=0.000000D+00 E= 4.064557D-01
MO Center= 1.8D-01, 3.3D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 37.281028 1 C py 101 26.624025 4 C s
208 -24.975747 9 N s 160 -16.823280 6 C px
295 15.658117 12 N s 132 11.383181 5 C py
131 11.072235 5 C px 44 10.799596 2 C px
74 10.329755 3 C py 43 -9.918477 2 C s
Vector 159 Occ=0.000000D+00 E= 4.161736D-01
MO Center= 1.1D+00, 4.1D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 27.652307 14 N s 160 -21.490196 6 C px
266 -19.254645 11 N s 412 -14.182036 18 O s
15 12.946816 1 C px 354 11.065427 14 N px
44 -10.710567 2 C px 441 -9.124157 19 O s
470 8.902735 20 O s 101 8.820678 4 C s
Vector 160 Occ=0.000000D+00 E= 4.184067D-01
MO Center= -3.8D-01, 1.6D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 38.329690 1 C py 208 -34.466117 9 N s
101 33.286327 4 C s 295 -21.213049 12 N s
160 -13.820943 6 C px 237 -13.610126 10 C s
132 13.355405 5 C py 269 -10.733530 11 N pz
74 10.544082 3 C py 14 10.409895 1 C s
Vector 161 Occ=0.000000D+00 E= 4.276557D-01
MO Center= 1.5D-01, 8.0D-02, 5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 17.066302 14 N s 208 15.110383 9 N s
266 -13.313385 11 N s 17 -12.183073 1 C pz
211 10.508528 9 N pz 161 -10.010696 6 C py
441 -9.044566 19 O s 162 7.819231 6 C pz
46 7.534064 2 C pz 160 -7.333621 6 C px
Vector 162 Occ=0.000000D+00 E= 4.424798D-01
MO Center= -4.8D-01, -1.8D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.387077 11 N s 160 -11.083329 6 C px
15 9.662621 1 C px 208 -8.889119 9 N s
45 7.040612 2 C py 237 -6.803292 10 C s
44 -6.751015 2 C px 297 -6.617622 12 N py
68 6.261618 3 C s 470 -5.964033 20 O s
Vector 163 Occ=0.000000D+00 E= 4.466792D-01
MO Center= 1.9D-01, 4.7D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 15.438368 20 O s 237 -9.692850 10 C s
268 7.151247 11 N py 211 -6.779552 9 N pz
160 6.729361 6 C px 353 -6.719314 14 N s
441 6.448714 19 O s 499 -6.256908 21 O s
155 5.795512 6 C s 567 5.549068 24 O s
Vector 164 Occ=0.000000D+00 E= 4.497177D-01
MO Center= -5.6D-01, 4.9D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.946482 11 N s 101 -13.787734 4 C s
44 -11.525384 2 C px 16 -9.547856 1 C py
499 -9.128930 21 O s 74 -8.968236 3 C py
17 -7.704299 1 C pz 132 -7.724612 5 C py
159 7.717363 6 C s 46 6.883744 2 C pz
Vector 165 Occ=0.000000D+00 E= 4.563450D-01
MO Center= -2.5D-01, -1.0D+00, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.650733 1 C py 101 19.426108 4 C s
266 -12.220184 11 N s 74 9.001462 3 C py
208 -8.922997 9 N s 538 -7.812670 23 O s
72 6.976423 3 C s 295 6.993479 12 N s
44 6.745522 2 C px 132 6.777509 5 C py
Vector 166 Occ=0.000000D+00 E= 4.614977D-01
MO Center= -4.0D-01, -6.0D-01, 4.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.482472 12 N s 266 9.916798 11 N s
538 -9.545661 23 O s 441 -9.211127 19 O s
10 -8.549203 1 C s 45 -8.448697 2 C py
68 -8.259127 3 C s 210 -7.937741 9 N py
44 7.774738 2 C px 16 -7.443401 1 C py
Vector 167 Occ=0.000000D+00 E= 4.677320D-01
MO Center= -8.7D-01, -1.9D-01, 6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 17.411465 23 O s 295 -12.223667 12 N s
160 -10.702913 6 C px 297 -10.087626 12 N py
567 -8.758439 24 O s 353 7.519981 14 N s
16 7.252880 1 C py 45 7.147518 2 C py
208 -6.093021 9 N s 298 -5.855082 12 N pz
Vector 168 Occ=0.000000D+00 E= 4.743587D-01
MO Center= 5.2D-01, -4.5D-02, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.783115 14 N s 160 -14.148297 6 C px
441 -11.645281 19 O s 210 9.622893 9 N py
16 9.204961 1 C py 101 8.074926 4 C s
39 6.892809 2 C s 126 -6.315088 5 C s
268 -6.319303 11 N py 73 -5.657254 3 C px
Vector 169 Occ=0.000000D+00 E= 4.803172D-01
MO Center= 6.8D-01, 1.9D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 16.321112 19 O s 266 14.575521 11 N s
412 -14.314961 18 O s 470 -13.256779 20 O s
355 -10.436279 14 N py 268 -9.694756 11 N py
208 -8.894909 9 N s 295 8.340507 12 N s
68 -6.970151 3 C s 356 6.939857 14 N pz
Vector 170 Occ=0.000000D+00 E= 4.869885D-01
MO Center= -6.0D-01, -8.0D-01, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.455823 1 C py 567 -16.060546 24 O s
101 15.906372 4 C s 297 -13.386606 12 N py
44 13.304858 2 C px 266 -12.415417 11 N s
210 12.315969 9 N py 538 11.220121 23 O s
296 -10.568313 12 N px 353 -8.437867 14 N s
Vector 171 Occ=0.000000D+00 E= 4.935535D-01
MO Center= -2.9D-01, 7.6D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.994869 11 N s 16 -22.347131 1 C py
101 -20.712263 4 C s 499 -17.529813 21 O s
538 12.605660 23 O s 268 12.033236 11 N py
470 10.968900 20 O s 155 -8.857615 6 C s
237 8.781900 10 C s 269 -8.534893 11 N pz
Vector 172 Occ=0.000000D+00 E= 5.013536D-01
MO Center= -6.1D-01, -4.6D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 15.038970 24 O s 295 -12.388876 12 N s
44 -11.020096 2 C px 296 8.688905 12 N px
353 8.453060 14 N s 160 -8.339811 6 C px
412 -8.164883 18 O s 538 -7.334894 23 O s
237 7.241363 10 C s 16 -7.008749 1 C py
center of mass
--------------
x = -0.07329922 y = -0.02434183 z = 0.05900672
moments of inertia (a.u.)
------------------
4052.290936401550 -207.525711310540 561.983217318676
-207.525711310540 3674.594609706013 -532.090083233626
561.983217318676 -532.090083233626 6205.624248864399
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.206103 5.442397 5.442397 -11.090897
1 0 1 0 -2.238807 1.345147 1.345147 -4.929101
1 0 0 1 -1.692884 -2.071828 -2.071828 2.450772
2 2 0 0 -89.189283 -783.254889 -783.254889 1477.320494
2 1 1 0 -5.659601 -51.345759 -51.345759 97.031917
2 1 0 1 0.768204 141.815450 141.815450 -282.862695
2 0 2 0 -68.538820 -906.057986 -906.057986 1743.577151
2 0 1 1 -3.535841 -129.579356 -129.579356 255.622871
2 0 0 2 -78.686941 -236.910989 -236.910989 395.135037
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.186772 0.123230 -0.297899 0.000323 -0.001768 -0.001308
2 C -2.443155 -1.151710 0.274270 0.000423 -0.000044 0.000742
3 C -2.680794 -3.746058 0.106438 -0.000144 0.001021 -0.000047
4 C -0.608338 -5.199238 -0.608899 0.000689 -0.002377 -0.000484
5 C 1.675801 -4.020367 -1.152040 -0.000158 0.001261 -0.000140
6 C 1.839409 -1.415677 -1.011067 -0.000180 -0.000482 0.000174
7 H -4.460034 -4.640506 0.544630 -0.000291 -0.000519 0.000655
8 H 3.329780 -5.095431 -1.683550 -0.000042 -0.000447 -0.000573
9 N 0.053896 2.782584 -0.171362 -0.000652 0.003022 0.000709
10 C -0.727026 4.495502 -2.177771 0.001036 -0.001489 0.001037
11 N 0.917597 3.802638 2.057532 -0.000892 -0.001173 -0.001699
12 N -4.751449 0.233312 1.080387 -0.000773 0.000127 -0.000338
13 O -0.944908 -7.726726 -0.739379 -0.000259 0.001439 0.000004
14 N 4.332834 -0.310802 -1.645549 0.001451 -0.000252 0.001024
15 H -2.224143 5.745032 -1.518012 -0.000702 0.000604 0.000076
16 H -1.421673 3.342462 -3.730563 -0.000555 -0.000297 -0.000627
17 H 0.873286 5.608807 -2.833632 0.000545 0.000333 -0.000547
18 O 6.190655 -1.504012 -0.980773 -0.000883 0.001024 -0.000557
19 O 4.360380 1.665508 -2.835152 0.000101 -0.000572 0.000460
20 O 1.513374 2.311265 3.733360 0.000413 -0.000581 0.001707
21 O 1.036068 6.105196 2.148803 0.000458 0.000759 -0.000314
22 H 0.605281 -8.557805 -1.200840 -0.000229 0.000886 0.000069
23 O -4.492119 2.288323 2.089321 0.000152 -0.000399 -0.000379
24 O -6.773234 -0.814539 0.687257 0.000169 -0.000079 0.000356
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.52 |
----------------------------------------
| WALL | 0.04 | 64.59 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -1015.93133616 -1.5D-04 0.00224 0.00045 0.03254 0.09462 5882.6
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 1.40448 0.00020
2 Stretch 1 6 1.39830 -0.00013
3 Stretch 1 9 1.41461 0.00116
4 Stretch 2 3 1.38147 -0.00061
5 Stretch 2 12 1.48701 0.00009
6 Stretch 3 4 1.39190 0.00024
7 Stretch 3 7 1.07902 0.00062
8 Stretch 4 5 1.39024 0.00011
9 Stretch 4 13 1.35106 -0.00224
10 Stretch 5 6 1.38307 -0.00059
11 Stretch 5 8 1.08112 0.00035
12 Stretch 6 14 1.48174 0.00047
13 Stretch 9 10 1.45592 -0.00057
14 Stretch 9 11 1.37530 -0.00066
15 Stretch 10 15 1.08938 0.00090
16 Stretch 10 16 1.08748 0.00083
17 Stretch 10 17 1.08843 0.00078
18 Stretch 11 20 1.22828 0.00171
19 Stretch 11 21 1.22103 0.00077
20 Stretch 12 23 1.21921 -0.00050
21 Stretch 12 24 1.22286 -0.00017
22 Stretch 13 22 0.96228 -0.00062
23 Stretch 14 18 1.22023 -0.00140
24 Stretch 14 19 1.22075 -0.00073
25 Bend 1 2 3 122.74544 -0.00014
26 Bend 1 2 12 121.56297 0.00035
27 Bend 1 6 5 123.15850 -0.00005
28 Bend 1 6 14 120.94208 -0.00023
29 Bend 1 9 10 124.00633 -0.00063
30 Bend 1 9 11 117.44963 0.00030
31 Bend 2 1 6 115.48781 0.00027
32 Bend 2 1 9 122.97095 0.00019
33 Bend 2 3 4 119.65627 -0.00012
34 Bend 2 3 7 120.10193 0.00018
35 Bend 2 12 23 118.21540 -0.00018
36 Bend 2 12 24 116.51196 0.00009
37 Bend 3 2 12 115.68865 -0.00021
38 Bend 3 4 5 119.56114 0.00008
39 Bend 3 4 13 117.19092 -0.00022
40 Bend 4 3 7 120.23943 -0.00006
41 Bend 4 5 6 119.37091 -0.00003
42 Bend 4 5 8 121.43503 -0.00017
43 Bend 4 13 22 110.67258 -0.00065
44 Bend 5 4 13 123.24791 0.00014
45 Bend 5 6 14 115.89716 0.00027
46 Bend 6 1 9 121.54123 -0.00046
47 Bend 6 5 8 119.19406 0.00021
48 Bend 6 14 18 116.61134 0.00029
49 Bend 6 14 19 117.74414 -0.00008
50 Bend 9 10 15 110.52362 0.00013
51 Bend 9 10 16 107.31671 0.00007
52 Bend 9 10 17 110.40700 0.00013
53 Bend 9 11 20 116.89215 0.00062
54 Bend 9 11 21 116.27312 -0.00042
55 Bend 10 9 11 118.38517 0.00034
56 Bend 15 10 16 109.68779 -0.00017
57 Bend 15 10 17 109.84523 -0.00006
58 Bend 16 10 17 109.01118 -0.00010
59 Bend 18 14 19 125.61627 -0.00021
60 Bend 20 11 21 126.82966 -0.00020
61 Bend 23 12 24 125.26932 0.00009
62 Torsion 1 2 3 4 1.27747 -0.00018
63 Torsion 1 2 3 7 -179.28024 -0.00010
64 Torsion 1 2 12 23 -25.58052 0.00005
65 Torsion 1 2 12 24 155.04776 0.00016
66 Torsion 1 6 5 4 1.16857 -0.00030
67 Torsion 1 6 5 8 -178.84863 -0.00028
68 Torsion 1 6 14 18 142.82854 -0.00001
69 Torsion 1 6 14 19 -38.99506 0.00006
70 Torsion 1 9 10 15 117.41319 0.00011
71 Torsion 1 9 10 16 -2.15932 0.00020
72 Torsion 1 9 10 17 -120.84884 0.00021
73 Torsion 1 9 11 20 2.93616 -0.00018
74 Torsion 1 9 11 21 -177.82651 -0.00035
75 Torsion 2 1 6 5 -0.10449 0.00035
76 Torsion 2 1 6 14 -179.53492 0.00034
77 Torsion 2 1 9 10 -82.61518 -0.00017
78 Torsion 2 1 9 11 92.71927 0.00003
79 Torsion 2 3 4 5 -0.15289 0.00023
80 Torsion 2 3 4 13 179.91697 0.00021
81 Torsion 3 2 1 6 -1.13170 -0.00012
82 Torsion 3 2 1 9 178.87092 -0.00010
83 Torsion 3 2 12 23 155.02706 0.00012
84 Torsion 3 2 12 24 -24.34465 0.00024
85 Torsion 3 4 5 6 -1.02332 -0.00001
86 Torsion 3 4 5 8 178.99428 -0.00004
87 Torsion 3 4 13 22 -178.36049 -0.00001
88 Torsion 4 3 2 12 -179.33805 -0.00025
89 Torsion 4 5 6 14 -179.37447 -0.00030
90 Torsion 5 4 3 7 -179.59440 0.00015
91 Torsion 5 4 13 22 1.71217 -0.00004
92 Torsion 5 6 1 9 179.89294 0.00033
93 Torsion 5 6 14 18 -36.64142 -0.00001
94 Torsion 5 6 14 19 141.53499 0.00005
95 Torsion 6 1 2 12 179.51929 -0.00004
96 Torsion 6 1 9 10 97.38759 -0.00015
97 Torsion 6 1 9 11 -87.27796 0.00005
98 Torsion 6 5 4 13 178.90238 0.00002
99 Torsion 7 3 2 12 0.10424 -0.00017
100 Torsion 7 3 4 13 0.47547 0.00013
101 Torsion 8 5 4 13 -1.08002 -0.00001
102 Torsion 8 5 6 14 0.60833 -0.00027
103 Torsion 9 1 2 12 -0.47809 -0.00002
104 Torsion 9 1 6 14 0.46250 0.00032
105 Torsion 10 9 11 20 178.54053 -0.00004
106 Torsion 10 9 11 21 -2.22213 -0.00021
107 Torsion 11 9 10 15 -57.88062 -0.00008
108 Torsion 11 9 10 16 -177.45314 0.00001
109 Torsion 11 9 10 17 63.85734 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.25641E-07
Largest S eigenvalue : 5.94820E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.26D-07 5.12D-07 5.65D-07 2.03D-06 4.03D-06 5.95D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 5714.2
Time prior to 1st pass: 5714.2
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9290140126 -2.44D+03 4.56D-04 1.73D-02 5739.4
d= 0,ls=0.0,diis 2 -1015.9314107868 -2.40D-03 5.44D-05 2.49D-04 5761.1
d= 0,ls=0.0,diis 3 -1015.9314355827 -2.48D-05 2.51D-05 1.40D-04 5782.8
d= 0,ls=0.0,diis 4 -1015.9314389949 -3.41D-06 1.48D-05 1.12D-04 5804.4
d= 0,ls=0.0,diis 5 -1015.9314486439 -9.65D-06 4.39D-06 1.20D-05 5826.1
d= 0,ls=0.0,diis 6 -1015.9314496989 -1.05D-06 2.26D-06 1.43D-06 5847.7
d= 0,ls=0.0,diis 7 -1015.9314498267 -1.28D-07 8.55D-07 2.70D-07 5869.4
Total DFT energy = -1015.931449826711
One electron energy = -4216.899111139271
Coulomb energy = 1904.471008638967
Exchange-Corr. energy = -127.868176629867
Nuclear repulsion energy = 1424.364829303460
Numeric. integr. density = 132.000007765976
Total iterative time = 155.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023659D+01
MO Center= -3.9D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565250 10 C s 225 0.452889 10 C s
Vector 19 Occ=2.000000D+00 E=-1.275274D+00
MO Center= 2.5D+00, -5.4D-02, -9.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.387283 14 N s 404 0.264611 18 O s
433 0.264350 19 O s 349 0.174301 14 N s
437 0.154501 19 O s 408 0.153142 18 O s
Vector 20 Occ=2.000000D+00 E=-1.272464D+00
MO Center= -2.7D+00, 2.8D-01, 6.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.387276 12 N s 530 0.265593 23 O s
559 0.261600 24 O s 291 0.165352 12 N s
534 0.156969 23 O s 563 0.150796 24 O s
Vector 21 Occ=2.000000D+00 E=-1.261400D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.402072 11 N s 491 0.248724 21 O s
462 0.238450 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130706D+00
MO Center= -3.4D-01, -3.9D+00, -4.1D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504780 13 O s 320 0.349171 13 O s
312 -0.171382 13 O s
Vector 23 Occ=2.000000D+00 E=-1.102721D+00
MO Center= 2.6D+00, -4.0D-02, -9.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.355629 18 O s 433 0.356070 19 O s
437 0.245269 19 O s 408 -0.244046 18 O s
347 0.161398 14 N py
Vector 24 Occ=2.000000D+00 E=-1.099518D+00
MO Center= -2.8D+00, 2.9D-01, 6.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.355843 24 O s 530 -0.353009 23 O s
534 -0.252234 23 O s 563 0.249826 24 O s
289 -0.158988 12 N py
Vector 25 Occ=2.000000D+00 E=-1.078629D+00
MO Center= 5.8D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350756 21 O s 462 -0.346726 20 O s
466 -0.257509 20 O s 495 0.254986 21 O s
260 0.201925 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016644D+00
MO Center= 8.5D-02, 1.2D+00, 1.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400784 9 N s 204 0.248686 9 N s
6 0.176327 1 C s 208 -0.150652 9 N s
Vector 27 Occ=2.000000D+00 E=-9.420892D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.222043 6 C s 35 0.212366 2 C s
122 0.185538 5 C s 64 0.179051 3 C s
200 -0.152313 9 N s
Vector 28 Occ=2.000000D+00 E=-8.767846D-01
MO Center= -1.6D-01, -7.5D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263560 2 C s 151 -0.256023 6 C s
64 0.167022 3 C s 353 0.167318 14 N s
295 -0.158725 12 N s 122 -0.155535 5 C s
Vector 29 Occ=2.000000D+00 E=-8.351638D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278359 4 C s 6 -0.180955 1 C s
122 0.174252 5 C s 64 0.168600 3 C s
Vector 30 Occ=2.000000D+00 E=-7.752197D-01
MO Center= -7.6D-03, 1.2D+00, -7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.220554 10 C s 258 -0.199419 11 N s
6 0.155683 1 C s 203 -0.156140 9 N pz
Vector 31 Occ=2.000000D+00 E=-7.704826D-01
MO Center= -2.4D-01, 8.7D-01, -4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.293615 10 C s 6 -0.205405 1 C s
10 -0.158839 1 C s
Vector 32 Occ=2.000000D+00 E=-7.565944D-01
MO Center= 1.2D-02, -1.5D+00, -3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281059 5 C s 64 -0.259968 3 C s
345 -0.158739 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990486D-01
MO Center= -4.5D-01, -1.1D+00, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217761 4 C s 318 0.155539 13 O py
Vector 34 Occ=2.000000D+00 E=-6.498215D-01
MO Center= -2.0D-01, -6.0D-01, -1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.156489 12 N s
Vector 35 Occ=2.000000D+00 E=-6.385627D-01
MO Center= 2.4D-01, -3.0D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.216054 14 N s 408 -0.168458 18 O s
437 -0.166910 19 O s 404 -0.163672 18 O s
433 -0.160659 19 O s
Vector 36 Occ=2.000000D+00 E=-6.189076D-01
MO Center= 2.1D-02, -9.7D-01, -3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.149638 19 O s 563 0.145078 24 O s
287 -0.141348 12 N s 433 0.141077 19 O s
559 0.135585 24 O s
Vector 37 Occ=2.000000D+00 E=-5.975125D-01
MO Center= -2.4D-01, -3.7D-01, -8.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.240141 9 N s 534 -0.175389 23 O s
530 -0.151346 23 O s
Vector 38 Occ=2.000000D+00 E=-5.859020D-01
MO Center= 5.2D-01, 1.3D+00, 9.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.304343 9 N s 466 -0.253704 20 O s
462 -0.232463 20 O s 258 0.229376 11 N s
495 -0.221482 21 O s 491 -0.199025 21 O s
266 -0.180758 11 N s 262 0.154893 11 N s
Vector 39 Occ=2.000000D+00 E=-5.798535D-01
MO Center= 1.2D-01, 1.1D-01, 7.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.207341 9 N s 353 0.160153 14 N s
Vector 40 Occ=2.000000D+00 E=-5.736438D-01
MO Center= -1.1D+00, -2.3D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.236034 12 N pz 286 0.155693 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.667995D-01
MO Center= 2.7D-01, 1.2D+00, 7.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.265298 11 N px 255 0.174804 11 N px
263 0.163299 11 N px
Vector 42 Occ=2.000000D+00 E=-5.645734D-01
MO Center= 1.7D+00, -9.3D-02, -6.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.243288 14 N pz 435 0.167020 19 O py
437 0.164676 19 O s 344 0.160017 14 N pz
408 -0.159944 18 O s
Vector 43 Occ=2.000000D+00 E=-5.580938D-01
MO Center= -1.8D+00, -7.2D-01, 2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238693 24 O s 559 0.200801 24 O s
288 0.184320 12 N px 560 -0.165993 24 O px
Vector 44 Occ=2.000000D+00 E=-5.547627D-01
MO Center= -4.3D-02, 1.7D+00, -2.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.181575 21 O s 491 0.153691 21 O s
260 -0.151673 11 N py
Vector 45 Occ=2.000000D+00 E=-5.496330D-01
MO Center= 9.0D-01, -1.0D-01, -4.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202029 14 N py 437 -0.186960 19 O s
408 0.162082 18 O s
Vector 46 Occ=2.000000D+00 E=-5.319389D-01
MO Center= -3.3D-02, -3.6D-01, 8.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.161031 11 N s
Vector 47 Occ=2.000000D+00 E=-5.154274D-01
MO Center= -2.1D-01, 5.9D-01, 6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.174475 20 O s 495 -0.172183 21 O s
260 0.156580 11 N py 493 -0.151360 21 O py
Vector 48 Occ=2.000000D+00 E=-4.860700D-01
MO Center= -5.2D-01, -2.0D-01, 7.4D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.156990 3 C py
Vector 49 Occ=2.000000D+00 E=-4.812250D-01
MO Center= -3.2D-01, -2.6D+00, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.236881 13 O pz 101 -0.222093 4 C s
16 -0.213854 1 C py 323 0.205505 13 O pz
96 0.201282 4 C pz 266 0.186856 11 N s
315 0.161424 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.718064D-01
MO Center= -6.8D-02, -1.1D+00, -3.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.139995 3 C px 230 0.131163 10 C px
186 0.128954 8 H s
Vector 51 Occ=2.000000D+00 E=-4.571699D-01
MO Center= -2.7D-01, 1.2D+00, -7.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.211272 10 C px 370 -0.160713 15 H s
Vector 52 Occ=2.000000D+00 E=-4.445435D-01
MO Center= -3.4D-01, 1.8D+00, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.224765 10 C py 380 -0.221090 16 H s
266 0.201034 11 N s 101 -0.162195 4 C s
227 0.160856 10 C py 379 -0.151962 16 H s
235 0.150904 10 C py
Vector 53 Occ=2.000000D+00 E=-4.364034D-01
MO Center= -4.1D-01, -3.2D+00, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.253781 13 O px 320 -0.219856 13 O s
321 0.199280 13 O px 313 0.177790 13 O px
94 -0.169283 4 C px 98 -0.161490 4 C px
Vector 54 Occ=2.000000D+00 E=-4.151623D-01
MO Center= -1.9D-01, -1.3D+00, -3.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.253056 11 N s 101 -0.225823 4 C s
319 -0.226337 13 O pz 16 -0.207195 1 C py
323 -0.201403 13 O pz 9 0.160420 1 C pz
154 0.158434 6 C pz 315 -0.154579 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.609720D-01
MO Center= 3.4D-01, -6.0D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.209687 18 O py 410 0.191248 18 O py
405 0.166449 18 O px 561 0.159716 24 O py
409 0.153490 18 O px
Vector 56 Occ=2.000000D+00 E=-3.572487D-01
MO Center= 2.1D+00, 1.7D-01, -8.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.325378 1 C py 436 0.245374 19 O pz
101 0.242831 4 C s 407 -0.240571 18 O pz
440 0.227492 19 O pz 411 -0.215189 18 O pz
160 -0.213341 6 C px 208 -0.188119 9 N s
432 0.169040 19 O pz 403 -0.165705 18 O pz
Vector 57 Occ=2.000000D+00 E=-3.554321D-01
MO Center= -1.7D+00, 5.0D-01, 4.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.227162 23 O pz 537 0.210675 23 O pz
531 -0.202997 23 O px 535 -0.191200 23 O px
529 0.157385 23 O pz
Vector 58 Occ=2.000000D+00 E=-3.521263D-01
MO Center= -7.8D-01, 2.7D-01, -7.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.223768 12 N s 434 0.223540 19 O px
438 0.208466 19 O px 562 0.200943 24 O pz
353 0.185114 14 N s 566 0.183807 24 O pz
45 -0.163856 2 C py 44 0.162884 2 C px
533 -0.161447 23 O pz 430 0.156453 19 O px
Vector 59 Occ=2.000000D+00 E=-3.506836D-01
MO Center= 8.3D-02, 3.0D-01, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.185854 19 O px 438 0.173327 19 O px
531 0.171212 23 O px 160 -0.167411 6 C px
44 -0.163210 2 C px 535 0.162293 23 O px
Vector 60 Occ=2.000000D+00 E=-3.434008D-01
MO Center= 4.9D-01, 2.1D+00, 1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.403913 9 N s 494 0.274083 21 O pz
498 0.249742 21 O pz 16 -0.230186 1 C py
465 0.210542 20 O pz 101 -0.203658 4 C s
490 0.192176 21 O pz 469 0.182377 20 O pz
461 0.151064 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361261D-01
MO Center= -6.7D-01, -6.7D-03, 6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.232005 24 O py 565 0.209246 24 O py
531 0.185298 23 O px 535 0.173684 23 O px
406 -0.168672 18 O py 557 0.161618 24 O py
Vector 62 Occ=2.000000D+00 E=-3.264334D-01
MO Center= 3.7D-01, 2.0D+00, 1.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.280596 20 O px 492 -0.275745 21 O px
467 0.254528 20 O px 496 -0.249776 21 O px
459 0.193191 20 O px 488 -0.189777 21 O px
Vector 63 Occ=2.000000D+00 E=-3.214690D-01
MO Center= 1.7D-01, -6.2D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.168206 9 N s 434 0.166095 19 O px
438 0.160212 19 O px 125 -0.157189 5 C pz
38 0.151553 2 C pz
Vector 64 Occ=2.000000D+00 E=-3.170002D-01
MO Center= 3.0D-01, 6.7D-01, 9.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.231349 20 O py 266 -0.219912 11 N s
468 0.207010 20 O py 494 -0.204700 21 O pz
498 -0.191946 21 O pz 10 0.186371 1 C s
208 0.167665 9 N s 460 0.162500 20 O py
Vector 65 Occ=2.000000D+00 E=-2.963266D-01
MO Center= 2.0D-02, 1.3D+00, 1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.312389 9 N px 205 0.307030 9 N px
197 0.210280 9 N px 11 -0.152940 1 C px
Vector 66 Occ=2.000000D+00 E=-2.917532D-01
MO Center= 4.3D-02, -3.0D-01, 2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174095 1 C pz 319 0.166461 13 O pz
494 -0.164929 21 O pz 464 0.162459 20 O py
323 0.159602 13 O pz 498 -0.157107 21 O pz
Vector 67 Occ=0.000000D+00 E=-1.335511D-01
MO Center= -7.9D-01, -5.5D-01, -4.9D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.224297 1 C py 294 -0.217225 12 N pz
129 -0.193332 5 C pz 290 -0.192407 12 N pz
71 0.185264 3 C pz 537 0.176560 23 O pz
566 0.168457 24 O pz 101 0.160325 4 C s
67 0.155860 3 C pz 125 -0.155809 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.257431D-01
MO Center= 6.5D-01, -8.7D-02, -3.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.265888 1 C py 101 0.262706 4 C s
266 -0.251876 11 N s 352 -0.244246 14 N pz
13 0.227089 1 C pz 348 -0.213084 14 N pz
411 0.190313 18 O pz 440 0.179290 19 O pz
294 -0.172743 12 N pz 407 0.167650 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.482707D-02
MO Center= 4.4D-01, 1.0D+00, 6.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.474891 14 N s 263 0.361839 11 N px
17 0.307036 1 C pz 259 0.306924 11 N px
496 -0.221478 21 O px 162 -0.214384 6 C pz
295 -0.214358 12 N s 467 -0.212674 20 O px
255 0.205685 11 N px 100 0.201181 4 C pz
Vector 70 Occ=0.000000D+00 E=-6.040927D-02
MO Center= 3.7D-01, -1.2D-01, 7.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.292339 11 N s 100 -0.286274 4 C pz
17 -0.272894 1 C pz 162 0.273496 6 C pz
160 -0.263543 6 C px 16 0.256850 1 C py
158 0.230931 6 C pz 263 0.228647 11 N px
353 0.224369 14 N s 44 -0.215695 2 C px
Vector 71 Occ=0.000000D+00 E=-5.369496D-02
MO Center= -6.9D-01, -8.6D-01, -8.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.478873 5 C pz 162 -0.455857 6 C pz
42 0.344921 2 C pz 46 0.327027 2 C pz
129 0.274598 5 C pz 353 -0.243905 14 N s
158 -0.240649 6 C pz 294 -0.239778 12 N pz
38 0.225241 2 C pz 290 -0.209270 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.113406D-02
MO Center= 9.2D-01, -4.5D+00, -8.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.237621 8 H s 518 1.061654 22 H s
131 -0.902942 5 C px 101 -0.722127 4 C s
517 0.625086 22 H s 160 0.574103 6 C px
103 0.495436 4 C py 295 -0.474542 12 N s
44 -0.443176 2 C px 97 -0.427150 4 C s
Vector 73 Occ=0.000000D+00 E=-1.322844D-02
MO Center= -9.7D-01, 4.6D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.094532 10 C s 382 -2.282932 16 H s
208 -1.387698 9 N s 178 -1.221936 7 H s
233 1.150313 10 C s 353 1.079264 14 N s
73 -0.992497 3 C px 160 -0.897650 6 C px
44 0.824772 2 C px 74 -0.700475 3 C py
Vector 74 Occ=0.000000D+00 E= 1.577102D-03
MO Center= 8.3D-01, -1.8D+00, -9.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.514791 8 H s 131 -2.777370 5 C px
16 -2.462569 1 C py 73 -2.186293 3 C px
178 -2.144618 7 H s 101 -2.043357 4 C s
208 1.684051 9 N s 160 1.546174 6 C px
15 -1.519102 1 C px 237 -1.510132 10 C s
Vector 75 Occ=0.000000D+00 E= 6.002780D-03
MO Center= -2.4D+00, -2.0D+00, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.240393 7 H s 73 3.011704 3 C px
44 -1.614267 2 C px 15 1.568322 1 C px
72 -1.510497 3 C s 131 1.244086 5 C px
74 1.159797 3 C py 101 -1.072023 4 C s
160 -1.074102 6 C px 382 -0.993057 16 H s
Vector 76 Occ=0.000000D+00 E= 1.095471D-02
MO Center= 2.7D-01, 4.2D-01, -1.5D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.805539 10 C s 188 3.309373 8 H s
131 -2.685176 5 C px 160 2.693631 6 C px
353 -1.561185 14 N s 392 -1.471494 17 H s
295 -1.443648 12 N s 372 -1.432767 15 H s
15 -1.412876 1 C px 103 -1.370494 4 C py
Vector 77 Occ=0.000000D+00 E= 2.693611D-02
MO Center= 1.0D-01, 6.2D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.159705 16 H s 295 2.753889 12 N s
208 -2.131289 9 N s 17 2.026649 1 C pz
392 -1.778282 17 H s 160 -1.609179 6 C px
46 -1.476670 2 C pz 372 -1.402987 15 H s
211 -1.369177 9 N pz 269 -1.323704 11 N pz
Vector 78 Occ=0.000000D+00 E= 3.302521D-02
MO Center= -3.0D-01, 4.7D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.408316 2 C px 160 3.204727 6 C px
353 -2.791218 14 N s 295 2.643153 12 N s
392 2.495522 17 H s 45 -1.779774 2 C py
372 -1.653687 15 H s 178 1.585603 7 H s
188 -1.497571 8 H s 15 -1.174654 1 C px
Vector 79 Occ=0.000000D+00 E= 3.807687D-02
MO Center= -5.6D-01, 4.1D-03, -5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.433428 15 H s 162 1.667721 6 C pz
133 -1.506773 5 C pz 392 -1.368413 17 H s
382 -1.286201 16 H s 16 1.260606 1 C py
46 0.982244 2 C pz 101 0.969974 4 C s
238 0.949408 10 C px 295 -0.930996 12 N s
Vector 80 Occ=0.000000D+00 E= 4.948206D-02
MO Center= -3.3D-01, 3.3D-01, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.730438 10 C s 103 3.602665 4 C py
44 -3.078459 2 C px 132 -2.637408 5 C py
101 -2.605189 4 C s 372 -2.425114 15 H s
16 -2.146340 1 C py 188 -2.125110 8 H s
15 2.008895 1 C px 518 2.006363 22 H s
Vector 81 Occ=0.000000D+00 E= 5.617739D-02
MO Center= 3.7D-01, -2.7D+00, -8.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.456890 4 C py 132 2.411391 5 C py
518 2.392548 22 H s 160 2.316198 6 C px
188 2.128207 8 H s 178 2.111582 7 H s
324 1.994030 13 O s 372 1.959740 15 H s
130 -1.882710 5 C s 15 -1.837359 1 C px
Vector 82 Occ=0.000000D+00 E= 6.079837D-02
MO Center= 2.3D-01, -4.5D-01, -9.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.273576 6 C px 237 3.593009 10 C s
16 -3.535202 1 C py 188 -2.924267 8 H s
208 2.848036 9 N s 353 -2.852115 14 N s
15 -2.621164 1 C px 392 -2.541351 17 H s
162 -2.271770 6 C pz 178 -2.106364 7 H s
Vector 83 Occ=0.000000D+00 E= 6.737452D-02
MO Center= -8.7D-01, -1.2D+00, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.227184 1 C py 295 -3.981973 12 N s
266 -3.698727 11 N s 101 3.411997 4 C s
237 -3.376098 10 C s 103 3.318323 4 C py
46 2.629864 2 C pz 44 -2.472511 2 C px
45 2.435185 2 C py 162 2.383030 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.897439D-02
MO Center= 9.3D-02, -1.0D+00, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.150392 1 C py 295 -2.440680 12 N s
101 2.244703 4 C s 353 2.094535 14 N s
132 2.046437 5 C py 372 -1.998866 15 H s
46 1.915896 2 C pz 162 1.774890 6 C pz
75 -1.662789 3 C pz 382 1.650222 16 H s
Vector 85 Occ=0.000000D+00 E= 7.493635D-02
MO Center= 8.1D-02, -8.6D-01, -7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.558804 8 H s 132 3.474894 5 C py
295 -2.658337 12 N s 161 -2.494028 6 C py
44 -2.468411 2 C px 382 -2.321882 16 H s
392 2.306227 17 H s 178 -2.127171 7 H s
17 2.008807 1 C pz 353 1.968459 14 N s
Vector 86 Occ=0.000000D+00 E= 8.194820D-02
MO Center= 4.1D-02, -2.1D-01, -6.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.206274 1 C py 160 -4.671024 6 C px
101 4.406455 4 C s 208 -3.690883 9 N s
103 2.899239 4 C py 132 2.454873 5 C py
210 2.282877 9 N py 162 2.263224 6 C pz
73 -2.105309 3 C px 353 2.108776 14 N s
Vector 87 Occ=0.000000D+00 E= 8.797273D-02
MO Center= 7.9D-02, -1.0D+00, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.639186 10 C s 16 -4.799807 1 C py
101 -4.414341 4 C s 208 -3.514028 9 N s
266 3.075715 11 N s 104 2.568401 4 C pz
295 1.884551 12 N s 239 -1.869911 10 C py
17 1.718011 1 C pz 74 -1.672486 3 C py
Vector 88 Occ=0.000000D+00 E= 8.904249D-02
MO Center= -9.5D-01, -1.3D+00, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.086649 14 N s 295 -4.625406 12 N s
237 4.293419 10 C s 160 -3.125871 6 C px
131 3.103545 5 C px 162 3.100779 6 C pz
567 2.978367 24 O s 133 -2.633602 5 C pz
102 -2.588734 4 C px 208 -2.568737 9 N s
Vector 89 Occ=0.000000D+00 E= 9.468169D-02
MO Center= 2.5D-01, -7.4D-01, -6.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.081608 1 C py 101 7.374952 4 C s
208 -7.381512 9 N s 188 -6.811141 8 H s
266 -6.391195 11 N s 103 6.061630 4 C py
131 5.437539 5 C px 353 -5.460909 14 N s
44 4.531685 2 C px 382 -3.743975 16 H s
Vector 90 Occ=0.000000D+00 E= 9.804275D-02
MO Center= -7.3D-01, -8.9D-01, -7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.907766 10 C s 15 -6.825426 1 C px
16 -6.697646 1 C py 131 -5.911908 5 C px
73 -5.673113 3 C px 101 -5.349432 4 C s
178 -5.373791 7 H s 160 4.905648 6 C px
74 -4.804992 3 C py 188 4.625891 8 H s
Vector 91 Occ=0.000000D+00 E= 1.045586D-01
MO Center= -2.0D-01, -8.9D-01, -6.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 5.230852 3 C px 131 5.197019 5 C px
178 4.339936 7 H s 353 3.973351 14 N s
237 3.861186 10 C s 188 -3.742025 8 H s
102 -3.187066 4 C px 160 -3.033907 6 C px
74 2.686409 3 C py 238 2.172977 10 C px
Vector 92 Occ=0.000000D+00 E= 1.063740D-01
MO Center= 5.8D-01, -1.1D-01, -6.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.792660 18 O s 295 4.130472 12 N s
131 3.254664 5 C px 266 3.243374 11 N s
73 2.864016 3 C px 353 -2.736490 14 N s
470 -2.733280 20 O s 188 -2.579638 8 H s
354 -2.539431 14 N px 355 2.393395 14 N py
Vector 93 Occ=0.000000D+00 E= 1.105677D-01
MO Center= -9.6D-01, 1.1D-01, -6.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.967901 10 C s 16 7.614072 1 C py
101 6.804608 4 C s 266 -5.648050 11 N s
74 4.788428 3 C py 211 4.453977 9 N pz
178 4.227308 7 H s 295 3.639309 12 N s
73 3.436795 3 C px 103 -3.203692 4 C py
Vector 94 Occ=0.000000D+00 E= 1.140656D-01
MO Center= -6.7D-01, -8.5D-01, -1.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.770608 10 C s 101 -6.865203 4 C s
178 5.745614 7 H s 160 5.689008 6 C px
131 -5.402523 5 C px 266 5.195688 11 N s
14 -4.887575 1 C s 208 -4.861173 9 N s
188 4.370353 8 H s 72 -3.900387 3 C s
Vector 95 Occ=0.000000D+00 E= 1.174011D-01
MO Center= -2.1D-01, 5.6D-01, -7.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.520058 10 C s 295 -4.789967 12 N s
382 -3.109224 16 H s 131 -2.927294 5 C px
392 -2.667438 17 H s 17 2.591457 1 C pz
103 2.560955 4 C py 499 -2.550027 21 O s
44 -2.502285 2 C px 211 2.500297 9 N pz
Vector 96 Occ=0.000000D+00 E= 1.249825D-01
MO Center= 4.8D-01, -2.3D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.714778 11 N py 470 5.292245 20 O s
353 4.833463 14 N s 499 -3.866665 21 O s
101 3.717303 4 C s 15 3.520131 1 C px
16 3.522648 1 C py 160 -3.358210 6 C px
266 -3.098300 11 N s 297 2.419098 12 N py
Vector 97 Occ=0.000000D+00 E= 1.295014D-01
MO Center= -3.5D-01, 1.4D+00, -8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.292181 9 N s 266 -10.165906 11 N s
382 -6.334789 16 H s 17 -5.935353 1 C pz
237 -5.369095 10 C s 211 4.611028 9 N pz
372 4.615842 15 H s 160 4.460370 6 C px
269 4.369730 11 N pz 162 4.255646 6 C pz
Vector 98 Occ=0.000000D+00 E= 1.350308D-01
MO Center= 2.8D-01, 9.2D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.856192 1 C py 101 17.784984 4 C s
266 -10.300610 11 N s 160 -9.606380 6 C px
237 -9.524380 10 C s 132 6.046485 5 C py
43 -5.708484 2 C s 74 5.143745 3 C py
72 4.859749 3 C s 159 -4.780511 6 C s
Vector 99 Occ=0.000000D+00 E= 1.369292D-01
MO Center= -8.7D-01, -1.0D-01, -4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.646624 6 C pz 208 -5.454200 9 N s
392 -4.636563 17 H s 238 4.587543 10 C px
266 4.515026 11 N s 178 -4.291654 7 H s
133 -4.203619 5 C pz 567 -3.940324 24 O s
17 -3.685415 1 C pz 372 3.469379 15 H s
Vector 100 Occ=0.000000D+00 E= 1.373686D-01
MO Center= -6.3D-01, -4.4D-01, 3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.831708 2 C px 101 10.712717 4 C s
16 10.578150 1 C py 266 -9.051293 11 N s
132 6.833886 5 C py 15 -6.513622 1 C px
73 -5.682131 3 C px 159 -5.384836 6 C s
567 -5.258874 24 O s 295 4.946829 12 N s
Vector 101 Occ=0.000000D+00 E= 1.450558D-01
MO Center= -4.5D-01, 5.0D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.428630 1 C py 208 -10.916096 9 N s
160 -10.341947 6 C px 101 9.978088 4 C s
353 8.350672 14 N s 237 -7.521282 10 C s
15 5.979103 1 C px 162 5.991975 6 C pz
46 5.630090 2 C pz 17 -5.371319 1 C pz
Vector 102 Occ=0.000000D+00 E= 1.473787D-01
MO Center= -3.5D-01, -2.5D-02, -1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.885471 1 C py 101 13.145226 4 C s
44 9.123367 2 C px 132 8.167819 5 C py
237 -8.120555 10 C s 15 -6.247617 1 C px
159 -6.042144 6 C s 208 -5.819954 9 N s
102 5.648318 4 C px 295 5.490980 12 N s
Vector 103 Occ=0.000000D+00 E= 1.537452D-01
MO Center= -3.0D-01, -5.0D-01, -3.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.494577 1 C px 160 -5.396893 6 C px
131 5.264266 5 C px 44 -4.803016 2 C px
188 -4.483069 8 H s 353 4.436637 14 N s
567 3.989416 24 O s 296 3.634370 12 N px
73 3.298154 3 C px 46 -3.029645 2 C pz
Vector 104 Occ=0.000000D+00 E= 1.561061D-01
MO Center= 5.9D-01, 2.9D-01, 9.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.507022 14 N s 237 -8.143493 10 C s
266 8.150770 11 N s 208 -7.835945 9 N s
160 -5.853598 6 C px 499 -5.006946 21 O s
470 4.940259 20 O s 269 -4.097467 11 N pz
211 -4.065938 9 N pz 103 3.695174 4 C py
Vector 105 Occ=0.000000D+00 E= 1.601519D-01
MO Center= 4.8D-01, 8.6D-01, -9.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.646114 14 N s 441 -6.537874 19 O s
45 6.306264 2 C py 44 -6.220352 2 C px
295 -6.188448 12 N s 392 -5.454196 17 H s
16 -3.984389 1 C py 101 -3.710790 4 C s
132 -3.670043 5 C py 73 3.581624 3 C px
Vector 106 Occ=0.000000D+00 E= 1.659679D-01
MO Center= -3.6D-01, 3.2D-01, -4.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.326901 1 C py 101 12.959711 4 C s
266 -10.967068 11 N s 295 -8.446998 12 N s
74 8.147847 3 C py 132 6.720322 5 C py
103 -4.884168 4 C py 160 -4.830963 6 C px
237 -4.779382 10 C s 441 -4.172484 19 O s
Vector 107 Occ=0.000000D+00 E= 1.728986D-01
MO Center= 6.2D-01, 1.6D-02, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.864367 14 N s 412 -7.393358 18 O s
266 -6.993366 11 N s 46 6.504993 2 C pz
103 5.992032 4 C py 208 5.028559 9 N s
538 4.446413 23 O s 355 -4.112958 14 N py
237 4.047650 10 C s 188 -3.923707 8 H s
Vector 108 Occ=0.000000D+00 E= 1.753895D-01
MO Center= -5.6D-01, 3.4D-02, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.653033 6 C px 353 -11.446114 14 N s
208 10.938541 9 N s 16 -6.617826 1 C py
17 -5.893858 1 C pz 15 -5.253723 1 C px
101 -5.142699 4 C s 46 4.416581 2 C pz
75 -4.276507 3 C pz 45 -3.796095 2 C py
Vector 109 Occ=0.000000D+00 E= 1.795995D-01
MO Center= -1.9D-01, -1.2D+00, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.979816 12 N s 266 10.145021 11 N s
103 -8.946801 4 C py 162 -8.848453 6 C pz
17 8.602219 1 C pz 44 7.726258 2 C px
45 -6.965344 2 C py 208 -6.897993 9 N s
74 6.240048 3 C py 46 -6.166782 2 C pz
Vector 110 Occ=0.000000D+00 E= 1.807203D-01
MO Center= -4.8D-01, -6.3D-01, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.763327 12 N s 16 15.929315 1 C py
101 14.051783 4 C s 266 -12.132729 11 N s
44 9.832482 2 C px 46 -7.819983 2 C pz
538 -7.525098 23 O s 43 -7.030003 2 C s
159 -6.774805 6 C s 45 -5.997279 2 C py
Vector 111 Occ=0.000000D+00 E= 1.859749D-01
MO Center= -4.2D-01, -3.9D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.470681 12 N s 208 12.132342 9 N s
44 11.331887 2 C px 15 -8.154600 1 C px
17 -7.895054 1 C pz 162 6.839675 6 C pz
266 -6.093808 11 N s 355 5.732256 14 N py
441 -5.719853 19 O s 160 5.082598 6 C px
Vector 112 Occ=0.000000D+00 E= 1.869427D-01
MO Center= -1.8D-02, -1.0D+00, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.163686 6 C px 353 -13.127682 14 N s
295 12.014083 12 N s 44 9.568752 2 C px
162 -7.720710 6 C pz 132 -6.879718 5 C py
161 6.666350 6 C py 103 6.513056 4 C py
74 -6.440953 3 C py 15 -6.249288 1 C px
Vector 113 Occ=0.000000D+00 E= 1.954585D-01
MO Center= -3.4D-01, 4.0D-01, -8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.971654 10 C s 266 15.597092 11 N s
101 -15.093354 4 C s 16 -14.666239 1 C py
208 -9.751815 9 N s 132 -6.061749 5 C py
268 -5.621356 11 N py 160 5.225118 6 C px
14 -4.894120 1 C s 162 -4.580664 6 C pz
Vector 114 Occ=0.000000D+00 E= 2.094729D-01
MO Center= 8.2D-01, 5.8D-03, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.917979 14 N s 160 -9.035246 6 C px
266 6.923599 11 N s 412 -6.190785 18 O s
355 -5.341644 14 N py 15 4.444969 1 C px
44 -3.639409 2 C px 101 -3.348716 4 C s
354 3.019614 14 N px 103 -3.003636 4 C py
Vector 115 Occ=0.000000D+00 E= 2.103509D-01
MO Center= 2.0D-01, -1.3D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.928882 1 C py 101 18.274611 4 C s
295 -11.344483 12 N s 208 -10.363960 9 N s
353 -10.407155 14 N s 237 -9.482426 10 C s
132 8.173122 5 C py 266 -7.423806 11 N s
72 7.252673 3 C s 14 6.068123 1 C s
Vector 116 Occ=0.000000D+00 E= 2.140095D-01
MO Center= -3.9D-01, -3.9D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.548823 1 C py 353 -8.138575 14 N s
44 7.651829 2 C px 160 7.177952 6 C px
101 6.836419 4 C s 295 5.923125 12 N s
17 -5.353605 1 C pz 15 -4.632763 1 C px
567 -4.350306 24 O s 45 -3.851140 2 C py
Vector 117 Occ=0.000000D+00 E= 2.205035D-01
MO Center= 7.7D-01, -3.7D-01, 2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.582619 2 C px 295 8.419165 12 N s
46 -7.370477 2 C pz 17 6.341914 1 C pz
131 6.340461 5 C px 188 -5.724085 8 H s
16 5.356297 1 C py 15 -4.745818 1 C px
159 -4.682990 6 C s 101 4.524640 4 C s
Vector 118 Occ=0.000000D+00 E= 2.241463D-01
MO Center= -1.5D-01, -3.3D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.714045 4 C s 16 7.402401 1 C py
160 -6.271585 6 C px 538 -6.241873 23 O s
353 5.858928 14 N s 295 5.646802 12 N s
297 5.617911 12 N py 237 -5.405043 10 C s
73 -4.730047 3 C px 74 4.709284 3 C py
Vector 119 Occ=0.000000D+00 E= 2.294368D-01
MO Center= -2.9D-01, -7.2D-01, 7.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.476422 1 C py 101 11.710001 4 C s
15 -11.070273 1 C px 44 10.324196 2 C px
17 -10.114589 1 C pz 160 8.969964 6 C px
266 -8.266029 11 N s 237 -7.730828 10 C s
46 6.761316 2 C pz 159 -5.909914 6 C s
Vector 120 Occ=0.000000D+00 E= 2.316892D-01
MO Center= -1.8D-01, 5.6D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.996484 14 N s 17 -10.246601 1 C pz
160 -8.352512 6 C px 162 7.733663 6 C pz
266 -7.313032 11 N s 295 6.589628 12 N s
46 6.367125 2 C pz 43 -6.087191 2 C s
161 -5.783581 6 C py 470 -5.361924 20 O s
Vector 121 Occ=0.000000D+00 E= 2.398515D-01
MO Center= -2.1D-01, 2.2D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.442753 1 C py 160 -12.803732 6 C px
101 10.909996 4 C s 15 7.285109 1 C px
353 7.310416 14 N s 131 7.239824 5 C px
43 -6.248874 2 C s 266 -4.673130 11 N s
295 4.347931 12 N s 132 4.032562 5 C py
Vector 122 Occ=0.000000D+00 E= 2.433585D-01
MO Center= -5.7D-01, -1.4D+00, -2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.801138 1 C py 237 -8.869254 10 C s
101 8.657415 4 C s 45 7.951528 2 C py
103 7.579337 4 C py 208 -6.354955 9 N s
132 6.197876 5 C py 74 -4.562103 3 C py
297 -4.433053 12 N py 43 -3.479887 2 C s
Vector 123 Occ=0.000000D+00 E= 2.482240D-01
MO Center= -1.1D+00, 3.2D-01, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.402684 1 C px 44 -7.826186 2 C px
160 -6.760556 6 C px 296 5.832915 12 N px
538 -4.830591 23 O s 567 4.602847 24 O s
161 4.218881 6 C py 297 4.172316 12 N py
354 3.819448 14 N px 73 3.394246 3 C px
Vector 124 Occ=0.000000D+00 E= 2.530621D-01
MO Center= -5.3D-01, -5.4D-01, 2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.245982 4 C s 16 10.827767 1 C py
44 9.579223 2 C px 295 8.951749 12 N s
45 -8.263031 2 C py 74 7.766617 3 C py
17 -7.559705 1 C pz 162 7.323493 6 C pz
103 -6.931043 4 C py 73 -6.677352 3 C px
Vector 125 Occ=0.000000D+00 E= 2.582377D-01
MO Center= 5.9D-01, -2.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.409361 11 N s 237 -12.894902 10 C s
17 -8.578246 1 C pz 132 -7.811711 5 C py
16 -6.279404 1 C py 101 -5.627325 4 C s
162 5.647226 6 C pz 159 5.567065 6 C s
43 5.236745 2 C s 188 -4.689717 8 H s
Vector 126 Occ=0.000000D+00 E= 2.592632D-01
MO Center= -2.2D-01, -7.0D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.426600 1 C py 101 26.668844 4 C s
208 -16.074438 9 N s 160 -12.714374 6 C px
237 -12.561500 10 C s 74 12.337808 3 C py
131 11.264891 5 C px 132 11.162357 5 C py
17 10.961036 1 C pz 266 -10.590308 11 N s
Vector 127 Occ=0.000000D+00 E= 2.621524D-01
MO Center= -4.3D-01, 1.2D-01, -3.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 17.696582 10 C s 16 -12.277858 1 C py
101 -11.062025 4 C s 295 10.128864 12 N s
266 6.858585 11 N s 15 6.630931 1 C px
45 -5.989155 2 C py 14 -4.712573 1 C s
103 -4.672085 4 C py 132 -4.692956 5 C py
Vector 128 Occ=0.000000D+00 E= 2.715701D-01
MO Center= 1.4D-02, 2.6D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.904471 9 N s 16 -13.527489 1 C py
17 -12.641019 1 C pz 46 10.404297 2 C pz
101 -9.562980 4 C s 44 -8.334895 2 C px
162 7.563989 6 C pz 295 -6.045922 12 N s
132 -5.641393 5 C py 73 4.869983 3 C px
Vector 129 Occ=0.000000D+00 E= 2.761137D-01
MO Center= -1.7D-02, 3.5D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.526074 9 N s 17 13.426678 1 C pz
162 -9.705589 6 C pz 46 -9.059736 2 C pz
237 -8.944324 10 C s 233 -8.601925 10 C s
15 7.138547 1 C px 266 -7.163220 11 N s
211 -6.120671 9 N pz 131 4.763970 5 C px
Vector 130 Occ=0.000000D+00 E= 2.788529D-01
MO Center= -1.0D-01, -1.3D+00, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.139323 1 C pz 237 -6.900410 10 C s
104 -5.231483 4 C pz 74 -5.018250 3 C py
161 4.983528 6 C py 103 4.748031 4 C py
132 -4.606602 5 C py 353 4.439370 14 N s
44 4.190139 2 C px 46 -3.707567 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.852788D-01
MO Center= -1.4D-01, -6.3D-02, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.823222 9 N s 16 -20.102785 1 C py
101 -17.399727 4 C s 15 -14.112070 1 C px
353 12.277432 14 N s 161 -10.952625 6 C py
131 -7.746150 5 C px 103 -6.862026 4 C py
266 6.767115 11 N s 295 -6.794474 12 N s
Vector 132 Occ=0.000000D+00 E= 2.900991D-01
MO Center= 7.8D-01, -1.4D-01, -6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.884297 14 N s 161 -10.792663 6 C py
441 -8.596864 19 O s 355 8.268088 14 N py
208 6.522882 9 N s 237 6.004974 10 C s
14 -5.703099 1 C s 354 -5.652933 14 N px
44 -5.609109 2 C px 162 5.441707 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.940146D-01
MO Center= -3.4D-01, -1.9D+00, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 13.009785 3 C px 131 11.554902 5 C px
102 -8.444467 4 C px 15 8.221818 1 C px
266 7.121887 11 N s 178 6.253498 7 H s
188 -6.276766 8 H s 160 -6.174756 6 C px
353 -5.053648 14 N s 44 -5.003322 2 C px
Vector 134 Occ=0.000000D+00 E= 2.973569D-01
MO Center= -1.1D+00, -5.1D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.750531 1 C py 295 12.065186 12 N s
15 10.953713 1 C px 101 10.976422 4 C s
43 -9.330762 2 C s 160 -8.792364 6 C px
266 -8.651938 11 N s 132 6.762118 5 C py
237 -5.917720 10 C s 162 5.278646 6 C pz
Vector 135 Occ=0.000000D+00 E= 2.985861D-01
MO Center= 1.5D-01, -3.3D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.557393 9 N s 16 -11.425278 1 C py
131 -8.923489 5 C px 101 -6.942948 4 C s
266 -6.717937 11 N s 160 6.445129 6 C px
103 -6.289146 4 C py 188 5.584572 8 H s
46 -5.416967 2 C pz 45 -5.012425 2 C py
Vector 136 Occ=0.000000D+00 E= 3.027747D-01
MO Center= 7.4D-01, -6.3D-01, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.816801 14 N s 15 -6.426288 1 C px
412 -5.066990 18 O s 355 -5.020556 14 N py
44 4.722544 2 C px 208 -3.974645 9 N s
10 3.649505 1 C s 354 -3.545460 14 N px
159 -3.344082 6 C s 74 3.300412 3 C py
Vector 137 Occ=0.000000D+00 E= 3.124050D-01
MO Center= 2.5D-01, 8.2D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.406767 9 N s 266 -15.372969 11 N s
16 -9.954971 1 C py 268 5.768067 11 N py
237 -5.453698 10 C s 269 5.228761 11 N pz
46 4.615888 2 C pz 211 4.263355 9 N pz
44 -3.749956 2 C px 567 -3.710460 24 O s
Vector 138 Occ=0.000000D+00 E= 3.138696D-01
MO Center= 4.9D-01, -1.0D-01, -3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.618415 1 C py 101 11.670861 4 C s
353 10.167997 14 N s 74 7.823677 3 C py
43 -7.502427 2 C s 45 -6.893015 2 C py
160 -6.766677 6 C px 324 -6.119265 13 O s
15 5.750889 1 C px 159 -5.440660 6 C s
Vector 139 Occ=0.000000D+00 E= 3.159138D-01
MO Center= -1.2D+00, 2.2D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.040011 12 N s 16 8.244227 1 C py
296 7.801269 12 N px 15 7.611316 1 C px
160 -6.568639 6 C px 43 -6.522697 2 C s
39 -6.061623 2 C s 44 -4.675068 2 C px
161 -4.208415 6 C py 17 -4.132679 1 C pz
Vector 140 Occ=0.000000D+00 E= 3.174545D-01
MO Center= 7.5D-01, -1.6D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.965742 1 C px 161 8.971480 6 C py
73 7.866454 3 C px 210 7.194113 9 N py
132 -6.887625 5 C py 355 -5.582111 14 N py
44 -5.205158 2 C px 295 4.964842 12 N s
178 4.814104 7 H s 296 4.501379 12 N px
Vector 141 Occ=0.000000D+00 E= 3.211858D-01
MO Center= 2.2D-03, 6.2D-02, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.636815 2 C px 160 10.424440 6 C px
15 -10.351987 1 C px 208 9.938724 9 N s
45 -7.688420 2 C py 354 -6.967269 14 N px
295 6.235206 12 N s 17 -6.047350 1 C pz
296 -5.570288 12 N px 237 5.458829 10 C s
Vector 142 Occ=0.000000D+00 E= 3.268180D-01
MO Center= 6.4D-02, 9.2D-01, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.567563 11 N s 208 -22.585597 9 N s
211 -10.897387 9 N pz 269 -8.903170 11 N pz
161 -8.760312 6 C py 268 -7.808299 11 N py
101 -6.807233 4 C s 353 5.667730 14 N s
103 -5.395147 4 C py 210 -5.417039 9 N py
Vector 143 Occ=0.000000D+00 E= 3.335248D-01
MO Center= -4.0D-02, 1.0D+00, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.383405 11 N s 101 -12.129672 4 C s
210 -10.804563 9 N py 211 -9.291052 9 N pz
16 -7.836850 1 C py 17 6.570101 1 C pz
269 -5.733719 11 N pz 45 -5.571640 2 C py
132 -5.366491 5 C py 162 -5.361091 6 C pz
Vector 144 Occ=0.000000D+00 E= 3.347174D-01
MO Center= -3.2D-01, 5.0D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.640165 4 C s 237 -15.716233 10 C s
210 14.604668 9 N py 16 14.255068 1 C py
266 -11.913053 11 N s 44 9.709299 2 C px
160 -9.132006 6 C px 353 8.688833 14 N s
208 -8.435080 9 N s 45 6.919599 2 C py
Vector 145 Occ=0.000000D+00 E= 3.419339D-01
MO Center= -3.5D-01, -4.7D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.679647 3 C py 160 -6.263488 6 C px
208 -6.091667 9 N s 268 -5.638466 11 N py
131 5.240560 5 C px 266 4.922610 11 N s
295 -4.913460 12 N s 353 -4.564764 14 N s
103 -4.202504 4 C py 210 4.119017 9 N py
Vector 146 Occ=0.000000D+00 E= 3.487270D-01
MO Center= 8.1D-02, -2.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 39.404022 1 C py 101 36.505076 4 C s
266 -35.386890 11 N s 159 -11.932613 6 C s
237 -11.733843 10 C s 160 -11.268820 6 C px
43 -10.532998 2 C s 132 9.551859 5 C py
72 9.174010 3 C s 14 9.038268 1 C s
Vector 147 Occ=0.000000D+00 E= 3.511357D-01
MO Center= 3.3D-01, -4.4D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.095473 11 N s 353 9.602731 14 N s
237 -9.104906 10 C s 208 -9.023579 9 N s
441 -8.691827 19 O s 160 8.346048 6 C px
355 7.572450 14 N py 15 -7.227381 1 C px
295 6.908890 12 N s 324 6.820557 13 O s
Vector 148 Occ=0.000000D+00 E= 3.566435D-01
MO Center= 4.3D-01, 1.6D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.316315 1 C py 160 -12.811798 6 C px
266 10.010131 11 N s 208 -9.599538 9 N s
43 -7.430067 2 C s 353 7.409854 14 N s
355 -7.422418 14 N py 45 -6.196133 2 C py
159 -6.180162 6 C s 269 -5.377734 11 N pz
Vector 149 Occ=0.000000D+00 E= 3.597339D-01
MO Center= -8.1D-01, -5.3D-01, 2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.162483 11 N s 44 11.723554 2 C px
45 -10.777156 2 C py 160 9.578491 6 C px
15 -9.045988 1 C px 353 9.026129 14 N s
74 6.574562 3 C py 538 6.321339 23 O s
208 -5.591707 9 N s 159 -5.409117 6 C s
Vector 150 Occ=0.000000D+00 E= 3.647533D-01
MO Center= -7.6D-01, 9.4D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.922377 11 N s 208 -25.269744 9 N s
237 -12.049623 10 C s 211 -11.922173 9 N pz
295 9.950153 12 N s 160 -8.920762 6 C px
353 8.330742 14 N s 297 5.559077 12 N py
15 5.466000 1 C px 210 -5.332208 9 N py
Vector 151 Occ=0.000000D+00 E= 3.678380D-01
MO Center= 3.4D-01, 5.6D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.534568 1 C py 268 11.691842 11 N py
101 11.078170 4 C s 266 -8.070676 11 N s
45 7.478387 2 C py 210 -7.084269 9 N py
237 -6.822664 10 C s 295 -6.518952 12 N s
103 6.260430 4 C py 499 -5.872680 21 O s
Vector 152 Occ=0.000000D+00 E= 3.712742D-01
MO Center= 6.4D-01, 1.1D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.317626 11 N s 16 -20.341029 1 C py
101 -19.788316 4 C s 103 -16.079308 4 C py
161 -14.058016 6 C py 45 -13.125048 2 C py
295 11.431059 12 N s 211 -10.201928 9 N pz
14 -9.784171 1 C s 297 9.553381 12 N py
Vector 153 Occ=0.000000D+00 E= 3.778856D-01
MO Center= -4.0D-02, -5.1D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.799440 1 C py 101 12.054046 4 C s
208 -10.992988 9 N s 103 10.235530 4 C py
45 9.455087 2 C py 17 7.913741 1 C pz
295 -7.132905 12 N s 441 4.996074 19 O s
355 -4.947177 14 N py 72 4.725205 3 C s
Vector 154 Occ=0.000000D+00 E= 3.851378D-01
MO Center= 1.3D-01, 1.2D+00, 9.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.203047 9 N s 16 -14.858058 1 C py
103 -13.365390 4 C py 101 -12.847773 4 C s
499 -10.030867 21 O s 160 -8.431946 6 C px
269 8.382638 11 N pz 45 -8.244295 2 C py
161 -8.094839 6 C py 44 -7.660465 2 C px
Vector 155 Occ=0.000000D+00 E= 3.875480D-01
MO Center= 3.6D-01, 4.3D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 55.921037 11 N s 101 -42.369780 4 C s
16 -36.133342 1 C py 237 18.326994 10 C s
211 -16.676788 9 N pz 44 -15.924848 2 C px
132 -13.821159 5 C py 268 -13.302002 11 N py
72 -13.039925 3 C s 470 -12.966900 20 O s
Vector 156 Occ=0.000000D+00 E= 3.977478D-01
MO Center= -1.1D+00, 3.3D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 30.169501 12 N s 101 19.185071 4 C s
16 15.789167 1 C py 266 -15.150192 11 N s
567 -13.286361 24 O s 353 12.537712 14 N s
160 -11.650810 6 C px 43 -11.518489 2 C s
538 -10.252761 23 O s 237 -9.278505 10 C s
Vector 157 Occ=0.000000D+00 E= 4.036415D-01
MO Center= 2.1D-01, 8.1D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 25.321327 14 N s 44 15.709922 2 C px
15 -14.105788 1 C px 17 10.930854 1 C pz
211 -10.524400 9 N pz 237 10.240297 10 C s
441 -9.436121 19 O s 296 -8.724628 12 N px
266 8.639982 11 N s 46 -8.147909 2 C pz
Vector 158 Occ=0.000000D+00 E= 4.053596D-01
MO Center= 2.8D-01, 4.0D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 36.315042 1 C py 208 -26.878647 9 N s
101 25.662598 4 C s 160 -17.077457 6 C px
132 10.998986 5 C py 131 10.757514 5 C px
470 -10.358223 20 O s 295 10.069063 12 N s
74 9.707277 3 C py 17 9.434135 1 C pz
Vector 159 Occ=0.000000D+00 E= 4.157430D-01
MO Center= 9.9D-01, 4.7D-01, -6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 27.166617 14 N s 160 -21.728123 6 C px
266 -18.509608 11 N s 412 -13.465444 18 O s
15 13.106185 1 C px 44 -11.704054 2 C px
354 10.926374 14 N px 101 9.953282 4 C s
295 -9.509686 12 N s 441 -9.523330 19 O s
Vector 160 Occ=0.000000D+00 E= 4.182814D-01
MO Center= -3.9D-01, 1.8D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 35.260723 1 C py 208 -34.427507 9 N s
101 30.587388 4 C s 295 -21.547854 12 N s
237 -14.189533 10 C s 132 12.083351 5 C py
160 -11.124846 6 C px 269 -10.950812 11 N pz
14 9.915403 1 C s 72 9.820953 3 C s
Vector 161 Occ=0.000000D+00 E= 4.275699D-01
MO Center= 9.6D-02, 2.2D-02, 4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.449127 14 N s 266 -14.697096 11 N s
208 13.773268 9 N s 17 -11.925239 1 C pz
211 10.740098 9 N pz 161 -9.647162 6 C py
441 -8.809956 19 O s 160 -8.247647 6 C px
162 8.074702 6 C pz 46 7.353599 2 C pz
Vector 162 Occ=0.000000D+00 E= 4.413196D-01
MO Center= -4.3D-01, -1.4D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.690301 6 C px 266 -9.624142 11 N s
15 -9.155832 1 C px 208 8.751005 9 N s
237 7.637616 10 C s 45 -6.436778 2 C py
68 -6.424507 3 C s 16 -5.912706 1 C py
44 5.925208 2 C px 297 5.863872 12 N py
Vector 163 Occ=0.000000D+00 E= 4.466134D-01
MO Center= 1.8D-01, 5.4D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 14.400342 20 O s 237 -9.387373 10 C s
499 -7.770867 21 O s 16 -7.375879 1 C py
266 6.927839 11 N s 268 6.946774 11 N py
441 6.669913 19 O s 160 6.615877 6 C px
155 6.545727 6 C s 211 -6.365499 9 N pz
Vector 164 Occ=0.000000D+00 E= 4.492909D-01
MO Center= -5.0D-01, 3.0D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.594782 11 N s 101 -14.361442 4 C s
44 -12.739701 2 C px 74 -9.466071 3 C py
470 -8.929043 20 O s 16 -8.795955 1 C py
17 -8.635976 1 C pz 46 7.859485 2 C pz
499 -7.845973 21 O s 132 -7.726956 5 C py
Vector 165 Occ=0.000000D+00 E= 4.563066D-01
MO Center= -3.1D-01, -9.2D-01, -2.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.443123 1 C py 101 18.938900 4 C s
208 -9.899164 9 N s 266 -9.799908 11 N s
74 8.334200 3 C py 538 -7.634111 23 O s
72 6.698647 3 C s 132 6.329932 5 C py
441 6.154634 19 O s 44 5.716498 2 C px
Vector 166 Occ=0.000000D+00 E= 4.617299D-01
MO Center= -3.6D-01, -6.0D-01, 1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.472993 12 N s 266 10.166850 11 N s
538 -10.161099 23 O s 441 -9.370395 19 O s
10 -8.779591 1 C s 68 -8.363746 3 C s
45 -8.279762 2 C py 210 -7.790909 9 N py
353 7.718991 14 N s 44 7.365169 2 C px
Vector 167 Occ=0.000000D+00 E= 4.679004D-01
MO Center= -9.1D-01, -1.7D-01, 9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 17.701611 23 O s 295 -12.244449 12 N s
160 -10.393762 6 C px 297 -9.882307 12 N py
567 -8.800453 24 O s 45 7.104135 2 C py
353 6.735706 14 N s 16 6.282424 1 C py
298 -6.163977 12 N pz 208 -5.786482 9 N s
Vector 168 Occ=0.000000D+00 E= 4.739660D-01
MO Center= 5.0D-01, -3.4D-03, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.071887 14 N s 160 -13.052728 6 C px
441 -11.686266 19 O s 210 10.666891 9 N py
16 8.604865 1 C py 101 7.693013 4 C s
39 7.308955 2 C s 268 -6.402764 11 N py
126 -6.316170 5 C s 73 -5.375474 3 C px
Vector 169 Occ=0.000000D+00 E= 4.803274D-01
MO Center= 6.8D-01, 1.9D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 16.228929 19 O s 266 14.543110 11 N s
412 -14.107456 18 O s 470 -13.454028 20 O s
268 -10.012551 11 N py 355 -10.009871 14 N py
208 -9.188347 9 N s 295 8.431357 12 N s
356 7.059232 14 N pz 68 -6.992424 3 C s
Vector 170 Occ=0.000000D+00 E= 4.850312D-01
MO Center= -6.4D-01, -7.5D-01, -1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 16.541168 24 O s 16 -15.109948 1 C py
101 -14.307315 4 C s 44 -13.286054 2 C px
297 13.326912 12 N py 538 -12.113387 23 O s
266 11.928795 11 N s 210 -11.617241 9 N py
296 10.964614 12 N px 15 8.913645 1 C px
Vector 171 Occ=0.000000D+00 E= 4.936851D-01
MO Center= -2.3D-01, 7.5D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.558112 11 N s 16 -22.907517 1 C py
101 -21.904731 4 C s 499 -17.737895 21 O s
268 11.963326 11 N py 538 11.380903 23 O s
470 10.633582 20 O s 155 -8.942651 6 C s
237 8.909944 10 C s 210 -8.763636 9 N py
Vector 172 Occ=0.000000D+00 E= 5.014141D-01
MO Center= -6.3D-01, -3.8D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 14.601295 24 O s 295 -12.079308 12 N s
44 -10.412811 2 C px 296 8.319880 12 N px
353 7.944510 14 N s 160 -7.672710 6 C px
237 7.299737 10 C s 412 -7.252426 18 O s
538 -7.211032 23 O s 101 -7.079575 4 C s
center of mass
--------------
x = -0.07300376 y = -0.02423273 z = 0.05591906
moments of inertia (a.u.)
------------------
4056.717104843308 -198.112838713482 564.566608971387
-198.112838713482 3675.547795589552 -534.189241092462
564.566608971387 -534.189241092462 6189.783275882782
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.196522 5.431217 5.431217 -11.058956
1 0 1 0 -2.232385 1.341653 1.341653 -4.915690
1 0 0 1 -1.676142 -1.877741 -1.877741 2.079339
2 2 0 0 -89.076834 -780.797964 -780.797964 1472.519094
2 1 1 0 -5.593617 -48.920549 -48.920549 92.247480
2 1 0 1 0.761263 142.417059 142.417059 -284.072854
2 0 2 0 -68.450321 -904.509019 -904.509019 1740.567718
2 0 1 1 -3.582659 -130.125153 -130.125153 256.667647
2 0 0 2 -78.868592 -239.569005 -239.569005 400.269417
Line search:
step= 1.00 grad=-1.4D-04 hess= 3.0D-05 energy= -1015.931450 mode=downhill
new step= 2.36 predicted energy= -1015.931507
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.08715518 0.06244155 -0.15702626
2 C 6.0000 -1.28515546 -0.60589396 0.13963967
3 C 6.0000 -1.41958324 -1.97814657 0.04811590
4 C 6.0000 -0.32229285 -2.74963779 -0.31535157
5 C 6.0000 0.89041352 -2.13310631 -0.59988559
6 C 6.0000 0.97934355 -0.75399339 -0.53951613
7 H 1.0000 -2.36435470 -2.44851770 0.27231339
8 H 1.0000 1.76570705 -2.70754618 -0.87141250
9 N 7.0000 0.04518089 1.46810765 -0.09349396
10 C 6.0000 -0.38640978 2.38170380 -1.14354526
11 N 7.0000 0.47029229 2.00708102 1.09857344
12 N 7.0000 -2.49770992 0.13801937 0.56662298
13 O 8.0000 -0.50011046 -4.09155624 -0.37730348
14 N 7.0000 2.29089096 -0.17125350 -0.90007049
15 H 1.0000 -1.19474461 3.01699942 -0.78409584
16 H 1.0000 -0.73878698 1.77473478 -1.97261294
17 H 1.0000 0.44713544 2.99312701 -1.48003898
18 O 8.0000 3.28258999 -0.76134319 -0.50014328
19 O 8.0000 2.28941553 0.82972003 -1.59916765
20 O 8.0000 0.78563908 1.21461331 1.97736852
21 O 8.0000 0.50882885 3.22495595 1.16386559
22 H 1.0000 0.32493935 -4.53426983 -0.61122200
23 O 8.0000 -2.34774520 1.19591668 1.15661534
24 O 8.0000 -3.57442810 -0.37735956 0.30170748
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.5812591857
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-11.0190756372 -4.8981900918 1.5731582607
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.26751E-07
Largest S eigenvalue : 5.96808E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.27D-07 5.30D-07 5.59D-07 2.06D-06 4.06D-06 5.97D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 5871.9
Time prior to 1st pass: 5871.9
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9269749424 -2.44D+03 6.03D-04 3.19D-02 5897.1
d= 0,ls=0.0,diis 2 -1015.9314216757 -4.45D-03 7.92D-05 4.79D-04 5918.7
d= 0,ls=0.0,diis 3 -1015.9314551960 -3.35D-05 4.20D-05 4.08D-04 5940.4
d= 0,ls=0.0,diis 4 -1015.9314662888 -1.11D-05 2.23D-05 3.02D-04 5962.1
d= 0,ls=0.0,diis 5 -1015.9314930798 -2.68D-05 6.40D-06 2.29D-05 5983.8
d= 0,ls=0.0,diis 6 -1015.9314951546 -2.07D-06 3.22D-06 2.89D-06 6005.4
d= 0,ls=0.0,diis 7 -1015.9314953755 -2.21D-07 1.49D-06 8.81D-07 6027.0
Total DFT energy = -1015.931495375510
One electron energy = -4217.315692520595
Coulomb energy = 1904.672024159803
Exchange-Corr. energy = -127.869086200394
Nuclear repulsion energy = 1424.581259185676
Numeric. integr. density = 131.999966495048
Total iterative time = 155.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023664D+01
MO Center= -3.9D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565249 10 C s 225 0.452889 10 C s
Vector 19 Occ=2.000000D+00 E=-1.275212D+00
MO Center= 2.5D+00, -5.5D-02, -9.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.387020 14 N s 404 0.263797 18 O s
433 0.264834 19 O s 349 0.175137 14 N s
437 0.154263 19 O s 408 0.152847 18 O s
Vector 20 Occ=2.000000D+00 E=-1.272369D+00
MO Center= -2.6D+00, 3.0D-01, 6.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.386220 12 N s 530 0.264292 23 O s
559 0.261500 24 O s 291 0.165347 12 N s
534 0.156168 23 O s 563 0.150866 24 O s
Vector 21 Occ=2.000000D+00 E=-1.262588D+00
MO Center= 4.7D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400908 11 N s 491 0.246944 21 O s
462 0.239128 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129279D+00
MO Center= -3.4D-01, -3.9D+00, -4.0D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504862 13 O s 320 0.349228 13 O s
312 -0.171375 13 O s
Vector 23 Occ=2.000000D+00 E=-1.102815D+00
MO Center= 2.6D+00, -4.7D-02, -9.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.356468 18 O s 433 -0.355893 19 O s
408 0.243864 18 O s 437 -0.244125 19 O s
347 -0.156250 14 N py
Vector 24 Occ=2.000000D+00 E=-1.099478D+00
MO Center= -2.8D+00, 3.0D-01, 6.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 -0.353819 23 O s 559 0.355559 24 O s
534 -0.251398 23 O s 563 0.248654 24 O s
289 -0.154910 12 N py
Vector 25 Occ=2.000000D+00 E=-1.079699D+00
MO Center= 5.7D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.351688 21 O s 462 -0.345352 20 O s
466 -0.256441 20 O s 495 0.255493 21 O s
260 0.202572 11 N py
Vector 26 Occ=2.000000D+00 E=-1.017091D+00
MO Center= 8.6D-02, 1.2D+00, 1.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400989 9 N s 204 0.247971 9 N s
6 0.176796 1 C s
Vector 27 Occ=2.000000D+00 E=-9.423351D-01
MO Center= -1.0D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.222359 6 C s 35 0.212369 2 C s
122 0.185341 5 C s 64 0.178788 3 C s
200 -0.152538 9 N s
Vector 28 Occ=2.000000D+00 E=-8.770744D-01
MO Center= -1.6D-01, -7.5D-01, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263318 2 C s 151 -0.256039 6 C s
353 0.168924 14 N s 64 0.167013 3 C s
295 -0.159033 12 N s 122 -0.154771 5 C s
Vector 29 Occ=2.000000D+00 E=-8.354254D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278032 4 C s 6 -0.180831 1 C s
122 0.174588 5 C s 64 0.169008 3 C s
Vector 30 Occ=2.000000D+00 E=-7.752061D-01
MO Center= -6.1D-03, 1.1D+00, -6.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.212487 10 C s 258 -0.197671 11 N s
6 0.161776 1 C s 203 -0.153671 9 N pz
Vector 31 Occ=2.000000D+00 E=-7.707557D-01
MO Center= -2.4D-01, 9.3D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.299870 10 C s 6 -0.200429 1 C s
10 -0.157881 1 C s
Vector 32 Occ=2.000000D+00 E=-7.568753D-01
MO Center= 1.3D-02, -1.5D+00, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281517 5 C s 64 -0.260665 3 C s
345 -0.158132 14 N s
Vector 33 Occ=2.000000D+00 E=-6.989453D-01
MO Center= -4.4D-01, -1.1D+00, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.218210 4 C s 318 0.153865 13 O py
Vector 34 Occ=2.000000D+00 E=-6.496655D-01
MO Center= -2.1D-01, -6.1D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.158327 12 N s
Vector 35 Occ=2.000000D+00 E=-6.387939D-01
MO Center= 2.2D-01, -3.0D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.214457 14 N s 408 -0.166532 18 O s
437 -0.165241 19 O s 404 -0.162330 18 O s
433 -0.159397 19 O s
Vector 36 Occ=2.000000D+00 E=-6.190184D-01
MO Center= 8.7D-02, -9.7D-01, -3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.150476 19 O s
Vector 37 Occ=2.000000D+00 E=-5.979056D-01
MO Center= -3.0D-01, -3.6D-01, -7.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.233174 9 N s 534 -0.177432 23 O s
530 -0.153918 23 O s
Vector 38 Occ=2.000000D+00 E=-5.860583D-01
MO Center= 5.2D-01, 1.3D+00, 9.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.304642 9 N s 466 -0.252949 20 O s
462 -0.231750 20 O s 258 0.228807 11 N s
495 -0.221946 21 O s 491 -0.199631 21 O s
266 -0.179550 11 N s 262 0.153903 11 N s
Vector 39 Occ=2.000000D+00 E=-5.801104D-01
MO Center= 1.6D-01, 1.0D-01, 6.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.209325 9 N s 353 0.160470 14 N s
Vector 40 Occ=2.000000D+00 E=-5.734451D-01
MO Center= -1.0D+00, -2.4D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.227827 12 N pz 286 0.150365 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.672951D-01
MO Center= 1.6D-01, 1.3D+00, 7.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.267765 11 N px 255 0.176429 11 N px
263 0.163941 11 N px
Vector 42 Occ=2.000000D+00 E=-5.641109D-01
MO Center= 1.7D+00, -1.0D-01, -6.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241427 14 N pz 435 0.171152 19 O py
437 0.170375 19 O s 408 -0.169185 18 O s
344 0.158796 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.580258D-01
MO Center= -1.8D+00, -7.4D-01, 2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237705 24 O s 559 0.200320 24 O s
288 0.183416 12 N px 560 -0.167395 24 O px
Vector 44 Occ=2.000000D+00 E=-5.549728D-01
MO Center= -3.6D-02, 1.7D+00, -1.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.180078 21 O s 491 0.152513 21 O s
260 -0.151263 11 N py
Vector 45 Occ=2.000000D+00 E=-5.496636D-01
MO Center= 8.8D-01, -1.2D-01, -4.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.201610 14 N py 437 -0.182782 19 O s
408 0.159626 18 O s
Vector 46 Occ=2.000000D+00 E=-5.317020D-01
MO Center= -1.6D-02, -3.8D-01, 7.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.155644 11 N s
Vector 47 Occ=2.000000D+00 E=-5.156135D-01
MO Center= -2.3D-01, 5.9D-01, 6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.172721 20 O s 495 -0.171286 21 O s
260 0.156602 11 N py 493 -0.150262 21 O py
Vector 48 Occ=2.000000D+00 E=-4.863214D-01
MO Center= -5.4D-01, -2.1D-01, 9.3D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.157565 3 C py
Vector 49 Occ=2.000000D+00 E=-4.808166D-01
MO Center= -3.1D-01, -2.6D+00, -3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.235596 13 O pz 101 -0.221398 4 C s
16 -0.206012 1 C py 323 0.204465 13 O pz
96 0.202184 4 C pz 266 0.189257 11 N s
315 0.160589 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720923D-01
MO Center= -6.7D-02, -9.9D-01, -3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.140408 3 C px 230 0.134945 10 C px
186 0.129292 8 H s
Vector 51 Occ=2.000000D+00 E=-4.575935D-01
MO Center= -2.7D-01, 1.2D+00, -7.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.209647 10 C px 370 -0.159452 15 H s
Vector 52 Occ=2.000000D+00 E=-4.447827D-01
MO Center= -3.5D-01, 1.8D+00, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.225123 10 C py 380 -0.221351 16 H s
266 0.197451 11 N s 101 -0.162051 4 C s
227 0.161138 10 C py 379 -0.152373 16 H s
235 0.151425 10 C py
Vector 53 Occ=2.000000D+00 E=-4.363039D-01
MO Center= -4.1D-01, -3.2D+00, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.256125 13 O px 320 -0.220926 13 O s
321 0.201312 13 O px 313 0.179404 13 O px
94 -0.167634 4 C px 98 -0.160667 4 C px
Vector 54 Occ=2.000000D+00 E=-4.151939D-01
MO Center= -1.9D-01, -1.3D+00, -3.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.254579 11 N s 319 -0.227884 13 O pz
101 -0.224835 4 C s 323 -0.202881 13 O pz
16 -0.199618 1 C py 9 0.160102 1 C pz
154 0.157658 6 C pz 315 -0.155660 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.614005D-01
MO Center= 3.2D-01, -6.2D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.212004 18 O py 410 0.192603 18 O py
561 0.161543 24 O py 405 0.158550 18 O px
Vector 56 Occ=2.000000D+00 E=-3.574075D-01
MO Center= 2.1D+00, 1.5D-01, -8.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.327453 1 C py 101 0.251395 4 C s
436 0.240182 19 O pz 407 -0.237213 18 O pz
160 -0.225663 6 C px 440 0.223088 19 O pz
411 -0.212024 18 O pz 208 -0.178755 9 N s
432 0.165436 19 O pz 403 -0.163430 18 O pz
Vector 57 Occ=2.000000D+00 E=-3.556759D-01
MO Center= -1.6D+00, 5.1D-01, 4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.215585 23 O pz 531 -0.212249 23 O px
535 -0.199528 23 O px 537 0.200140 23 O pz
434 0.150061 19 O px
Vector 58 Occ=2.000000D+00 E=-3.525166D-01
MO Center= -8.1D-01, 2.9D-01, -8.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.221738 19 O px 295 0.218825 12 N s
438 0.206234 19 O px 562 0.203466 24 O pz
566 0.186126 24 O pz 353 0.180654 14 N s
44 0.168270 2 C px 533 -0.168666 23 O pz
45 -0.164131 2 C py 430 0.155168 19 O px
Vector 59 Occ=2.000000D+00 E=-3.505173D-01
MO Center= 4.7D-03, 3.0D-01, -1.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.182451 19 O px 531 0.172747 23 O px
438 0.170365 19 O px 44 -0.167505 2 C px
535 0.163807 23 O px 160 -0.155437 6 C px
295 -0.153365 12 N s
Vector 60 Occ=2.000000D+00 E=-3.437580D-01
MO Center= 4.7D-01, 2.1D+00, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.402112 9 N s 494 0.276565 21 O pz
498 0.251791 21 O pz 16 -0.220779 1 C py
465 0.212450 20 O pz 101 -0.196851 4 C s
490 0.193944 21 O pz 469 0.184448 20 O pz
461 0.152424 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362981D-01
MO Center= -6.2D-01, -4.3D-03, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.228147 24 O py 565 0.205760 24 O py
531 0.184941 23 O px 535 0.173311 23 O px
406 -0.166126 18 O py 557 0.158868 24 O py
Vector 62 Occ=2.000000D+00 E=-3.266392D-01
MO Center= 3.7D-01, 2.0D+00, 1.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.281557 20 O px 492 -0.278980 21 O px
467 0.255215 20 O px 496 -0.252778 21 O px
459 0.193828 20 O px 488 -0.192008 21 O px
Vector 63 Occ=2.000000D+00 E=-3.209347D-01
MO Center= 1.2D-01, -6.6D-01, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.163571 19 O px 125 -0.159474 5 C pz
208 0.160078 9 N s 438 0.157605 19 O px
266 -0.156067 11 N s 38 0.152410 2 C pz
Vector 64 Occ=2.000000D+00 E=-3.172191D-01
MO Center= 2.9D-01, 6.8D-01, 9.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.231516 20 O py 266 -0.217873 11 N s
468 0.207210 20 O py 494 -0.205588 21 O pz
498 -0.192922 21 O pz 10 0.186488 1 C s
208 0.170851 9 N s 460 0.162610 20 O py
Vector 65 Occ=2.000000D+00 E=-2.972347D-01
MO Center= 1.9D-02, 1.4D+00, 8.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.319576 9 N px 205 0.314459 9 N px
197 0.215123 9 N px 11 -0.154344 1 C px
Vector 66 Occ=2.000000D+00 E=-2.919171D-01
MO Center= 4.3D-02, -3.7D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.176935 1 C pz 494 -0.171121 21 O pz
319 0.169536 13 O pz 464 0.164998 20 O py
323 0.162599 13 O pz 498 -0.163191 21 O pz
Vector 67 Occ=0.000000D+00 E=-1.331924D-01
MO Center= -8.4D-01, -5.3D-01, 8.9D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.247897 1 C py 294 -0.217645 12 N pz
129 -0.192126 5 C pz 290 -0.192987 12 N pz
101 0.189269 4 C s 71 0.182264 3 C pz
537 0.176522 23 O pz 266 -0.173295 11 N s
566 0.169692 24 O pz 133 -0.158515 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.253938D-01
MO Center= 7.3D-01, -9.1D-02, -4.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.256230 4 C s 16 0.254811 1 C py
352 -0.243421 14 N pz 266 -0.237281 11 N s
13 0.223505 1 C pz 348 -0.211837 14 N pz
411 0.188908 18 O pz 440 0.177584 19 O pz
351 -0.168684 14 N py 294 -0.167373 12 N pz
Vector 69 Occ=0.000000D+00 E=-6.483020D-02
MO Center= 4.5D-01, 7.8D-01, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.448594 14 N s 263 0.343631 11 N px
17 0.312625 1 C pz 259 0.292012 11 N px
162 -0.243812 6 C pz 100 0.215118 4 C pz
295 -0.213973 12 N s 266 -0.211240 11 N s
496 -0.210525 21 O px 467 -0.201502 20 O px
Vector 70 Occ=0.000000D+00 E=-6.094253D-02
MO Center= 3.9D-01, 1.2D-01, 1.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.299368 6 C px 16 -0.282636 1 C py
162 -0.274672 6 C pz 100 0.265597 4 C pz
263 -0.258224 11 N px 353 -0.259206 14 N s
17 0.252781 1 C pz 266 -0.248803 11 N s
44 0.225181 2 C px 158 -0.221537 6 C pz
Vector 71 Occ=0.000000D+00 E=-5.493336D-02
MO Center= -7.5D-01, -8.7D-01, -6.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.473200 5 C pz 162 -0.437018 6 C pz
42 0.346196 2 C pz 46 0.329503 2 C pz
353 -0.279555 14 N s 129 0.275234 5 C pz
294 -0.236509 12 N pz 38 0.227639 2 C pz
158 -0.226558 6 C pz 290 -0.207664 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.117007D-02
MO Center= 9.3D-01, -4.5D+00, -8.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.236612 8 H s 518 1.059363 22 H s
131 -0.907589 5 C px 101 -0.745181 4 C s
517 0.625563 22 H s 160 0.575306 6 C px
103 0.494271 4 C py 295 -0.466327 12 N s
44 -0.453596 2 C px 97 -0.422536 4 C s
Vector 73 Occ=0.000000D+00 E=-1.294662D-02
MO Center= -9.7D-01, 4.8D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.134564 10 C s 382 -2.265558 16 H s
208 -1.410394 9 N s 178 -1.248279 7 H s
233 1.151120 10 C s 353 1.059124 14 N s
73 -1.012105 3 C px 160 -0.901825 6 C px
44 0.821359 2 C px 74 -0.693495 3 C py
Vector 74 Occ=0.000000D+00 E= 1.418053D-03
MO Center= 8.8D-01, -1.9D+00, -9.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.510200 8 H s 131 -2.755884 5 C px
16 -2.439689 1 C py 73 -2.118114 3 C px
101 -2.067705 4 C s 178 -2.045887 7 H s
208 1.715314 9 N s 160 1.532726 6 C px
15 -1.509851 1 C px 237 -1.462038 10 C s
Vector 75 Occ=0.000000D+00 E= 5.882779D-03
MO Center= -2.5D+00, -2.1D+00, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.285900 7 H s 73 3.059944 3 C px
44 -1.633650 2 C px 15 1.597489 1 C px
72 -1.498034 3 C s 131 1.282737 5 C px
74 1.176819 3 C py 160 -1.092702 6 C px
101 -1.023299 4 C s 382 -1.003742 16 H s
Vector 76 Occ=0.000000D+00 E= 1.094012D-02
MO Center= 2.7D-01, 4.5D-01, -1.5D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.829668 10 C s 188 3.294054 8 H s
160 2.763687 6 C px 131 -2.706363 5 C px
353 -1.623924 14 N s 392 -1.498368 17 H s
295 -1.472833 12 N s 15 -1.443794 1 C px
372 -1.436296 15 H s 103 -1.364517 4 C py
Vector 77 Occ=0.000000D+00 E= 2.693995D-02
MO Center= 1.5D-01, 6.4D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.163706 16 H s 295 2.748691 12 N s
208 -2.046387 9 N s 17 1.998463 1 C pz
392 -1.828398 17 H s 160 -1.591411 6 C px
46 -1.445897 2 C pz 211 -1.373834 9 N pz
269 -1.318397 11 N pz 372 -1.319476 15 H s
Vector 78 Occ=0.000000D+00 E= 3.294440D-02
MO Center= -3.0D-01, 4.2D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.378929 2 C px 160 3.251979 6 C px
353 -2.697188 14 N s 295 2.611102 12 N s
392 2.479426 17 H s 45 -1.836918 2 C py
372 -1.677105 15 H s 178 1.567383 7 H s
188 -1.502221 8 H s 15 -1.206378 1 C px
Vector 79 Occ=0.000000D+00 E= 3.803245D-02
MO Center= -5.9D-01, 1.1D-01, -5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.500245 15 H s 162 1.699633 6 C pz
133 -1.502880 5 C pz 392 -1.416164 17 H s
382 -1.318311 16 H s 16 1.261912 1 C py
46 1.041197 2 C pz 101 1.011996 4 C s
295 -0.988965 12 N s 238 0.961364 10 C px
Vector 80 Occ=0.000000D+00 E= 4.940234D-02
MO Center= -3.4D-01, 2.9D-01, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.827159 10 C s 103 3.567601 4 C py
44 -3.039170 2 C px 132 -2.650827 5 C py
101 -2.591102 4 C s 372 -2.327098 15 H s
188 -2.174024 8 H s 16 -2.152770 1 C py
15 2.023736 1 C px 518 1.985172 22 H s
Vector 81 Occ=0.000000D+00 E= 5.633964D-02
MO Center= 4.0D-01, -2.8D+00, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.486000 5 C py 103 2.456013 4 C py
518 2.419747 22 H s 160 2.317091 6 C px
188 2.142544 8 H s 178 2.108608 7 H s
324 1.999505 13 O s 372 1.903524 15 H s
130 -1.884423 5 C s 159 -1.857863 6 C s
Vector 82 Occ=0.000000D+00 E= 6.091789D-02
MO Center= 2.2D-01, -4.5D-01, -9.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.378505 6 C px 237 3.471332 10 C s
16 -3.396596 1 C py 353 -3.019356 14 N s
208 2.971545 9 N s 188 -2.860540 8 H s
15 -2.642825 1 C px 392 -2.569153 17 H s
162 -2.352064 6 C pz 178 -2.054976 7 H s
Vector 83 Occ=0.000000D+00 E= 6.736742D-02
MO Center= -8.8D-01, -1.2D+00, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.228547 1 C py 295 -4.045001 12 N s
266 -3.892190 11 N s 101 3.586384 4 C s
237 -3.367511 10 C s 103 3.315108 4 C py
44 -2.658799 2 C px 46 2.649880 2 C pz
45 2.507634 2 C py 162 2.450149 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.920008D-02
MO Center= 6.8D-02, -9.5D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.149208 1 C py 295 -2.498825 12 N s
101 2.249992 4 C s 372 -2.061406 15 H s
353 1.994543 14 N s 46 1.942976 2 C pz
132 1.876851 5 C py 208 -1.817473 9 N s
162 1.794111 6 C pz 75 -1.670266 3 C pz
Vector 85 Occ=0.000000D+00 E= 7.503036D-02
MO Center= 7.0D-02, -8.8D-01, -7.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.517768 5 C py 188 3.511852 8 H s
295 -2.709699 12 N s 161 -2.510120 6 C py
44 -2.463678 2 C px 392 2.353464 17 H s
382 -2.291273 16 H s 353 2.117920 14 N s
178 -2.068466 7 H s 17 1.954255 1 C pz
Vector 86 Occ=0.000000D+00 E= 8.189830D-02
MO Center= 3.6D-02, -1.8D-01, -6.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.160547 1 C py 160 -4.767433 6 C px
101 4.426978 4 C s 208 -3.823056 9 N s
103 2.813029 4 C py 132 2.466135 5 C py
162 2.201325 6 C pz 73 -2.164064 3 C px
210 2.150722 9 N py 178 -2.040783 7 H s
Vector 87 Occ=0.000000D+00 E= 8.776379D-02
MO Center= 4.4D-02, -1.0D+00, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.829705 10 C s 16 -4.956042 1 C py
101 -4.571310 4 C s 208 -3.415383 9 N s
266 2.996897 11 N s 104 2.574097 4 C pz
239 -1.948614 10 C py 161 -1.754871 6 C py
178 -1.731971 7 H s 17 1.722974 1 C pz
Vector 88 Occ=0.000000D+00 E= 8.893763D-02
MO Center= -8.8D-01, -1.3D+00, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.008067 14 N s 295 -4.523293 12 N s
237 3.948911 10 C s 131 3.346200 5 C px
160 -3.334543 6 C px 162 3.208592 6 C pz
567 2.895372 24 O s 208 -2.807991 9 N s
133 -2.670510 5 C pz 188 -2.631864 8 H s
Vector 89 Occ=0.000000D+00 E= 9.477853D-02
MO Center= 2.7D-01, -7.9D-01, -6.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.155469 1 C py 101 7.555109 4 C s
208 -7.415027 9 N s 188 -6.746802 8 H s
266 -6.357699 11 N s 103 6.040127 4 C py
353 -5.784167 14 N s 131 5.331102 5 C px
44 4.729377 2 C px 382 -3.675250 16 H s
Vector 90 Occ=0.000000D+00 E= 9.787049D-02
MO Center= -7.0D-01, -9.2D-01, -7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.766704 10 C s 15 -6.920717 1 C px
16 -6.661476 1 C py 131 -6.004468 5 C px
73 -5.604460 3 C px 101 -5.443973 4 C s
178 -5.287456 7 H s 160 5.051004 6 C px
74 -4.719074 3 C py 188 4.713462 8 H s
Vector 91 Occ=0.000000D+00 E= 1.042598D-01
MO Center= -1.4D-01, -9.4D-01, -7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.746626 5 C px 73 5.520272 3 C px
178 4.529766 7 H s 188 -4.191264 8 H s
237 3.581798 10 C s 353 3.449590 14 N s
102 -3.295910 4 C px 160 -3.148573 6 C px
74 2.718861 3 C py 238 2.106623 10 C px
Vector 92 Occ=0.000000D+00 E= 1.064371D-01
MO Center= 5.3D-01, -5.9D-02, -7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.938824 18 O s 295 4.273594 12 N s
266 3.279216 11 N s 353 -3.019495 14 N s
470 -2.662108 20 O s 354 -2.529758 14 N px
131 2.508898 5 C px 73 2.374372 3 C px
355 2.318625 14 N py 268 -2.092687 11 N py
Vector 93 Occ=0.000000D+00 E= 1.105420D-01
MO Center= -9.2D-01, 1.5D-01, -6.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.122284 10 C s 16 7.320771 1 C py
101 6.714790 4 C s 266 -5.484912 11 N s
74 4.766245 3 C py 211 4.407494 9 N pz
178 4.128617 7 H s 295 3.459242 12 N s
73 3.366357 3 C px 103 -3.223241 4 C py
Vector 94 Occ=0.000000D+00 E= 1.139175D-01
MO Center= -6.7D-01, -8.6D-01, -1.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.822288 10 C s 101 -7.321995 4 C s
160 5.981050 6 C px 178 5.857561 7 H s
131 -5.683765 5 C px 266 5.362437 11 N s
14 -4.993240 1 C s 208 -4.851051 9 N s
188 4.509937 8 H s 72 -3.924043 3 C s
Vector 95 Occ=0.000000D+00 E= 1.173009D-01
MO Center= -2.3D-01, 5.4D-01, -7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.812484 10 C s 295 -4.639873 12 N s
382 -3.316457 16 H s 17 2.638267 1 C pz
211 2.604318 9 N pz 499 -2.585927 21 O s
103 2.566940 4 C py 131 -2.570973 5 C px
268 2.546305 11 N py 392 -2.553359 17 H s
Vector 96 Occ=0.000000D+00 E= 1.247553D-01
MO Center= 4.9D-01, -2.1D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.582171 11 N py 470 5.308057 20 O s
353 4.937951 14 N s 15 3.879290 1 C px
101 3.893688 4 C s 499 -3.895745 21 O s
16 3.793479 1 C py 160 -3.744670 6 C px
266 -2.528495 11 N s 297 2.430851 12 N py
Vector 97 Occ=0.000000D+00 E= 1.295085D-01
MO Center= -3.6D-01, 1.4D+00, -9.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.240486 9 N s 266 -9.882943 11 N s
382 -6.420518 16 H s 17 -6.092499 1 C pz
237 -4.947658 10 C s 211 4.670410 9 N pz
372 4.589750 15 H s 160 4.413392 6 C px
162 4.347824 6 C pz 269 4.273365 11 N pz
Vector 98 Occ=0.000000D+00 E= 1.350385D-01
MO Center= 3.5D-01, 7.6D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.628576 1 C py 101 16.911708 4 C s
237 -9.390138 10 C s 160 -9.233232 6 C px
266 -8.975052 11 N s 132 5.947197 5 C py
43 -5.360509 2 C s 208 -5.152725 9 N s
74 4.763500 3 C py 159 -4.674389 6 C s
Vector 99 Occ=0.000000D+00 E= 1.365657D-01
MO Center= -1.1D+00, -7.1D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.312474 2 C px 15 -7.060324 1 C px
101 6.726128 4 C s 567 -6.431078 24 O s
73 -6.372937 3 C px 16 6.175548 1 C py
132 5.900273 5 C py 296 -4.923866 12 N px
103 -4.836530 4 C py 295 4.606085 12 N s
Vector 100 Occ=0.000000D+00 E= 1.368178D-01
MO Center= -4.6D-01, 3.4D-01, -4.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.834048 11 N s 16 -10.423631 1 C py
101 -10.350872 4 C s 162 5.550365 6 C pz
44 -5.479048 2 C px 208 -4.996579 9 N s
104 4.195462 4 C pz 133 -4.192582 5 C pz
17 -4.161765 1 C pz 238 4.125184 10 C px
Vector 101 Occ=0.000000D+00 E= 1.451921D-01
MO Center= -4.7D-01, 5.1D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.326400 1 C py 208 -10.826127 9 N s
160 -10.476656 6 C px 101 9.995027 4 C s
353 8.540931 14 N s 237 -7.555081 10 C s
15 5.993382 1 C px 162 5.793896 6 C pz
46 5.648785 2 C pz 17 -5.230401 1 C pz
Vector 102 Occ=0.000000D+00 E= 1.474783D-01
MO Center= -4.0D-01, -3.4D-02, -1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.617800 1 C py 101 13.089632 4 C s
44 9.052011 2 C px 237 -8.227383 10 C s
132 8.040251 5 C py 15 -6.346109 1 C px
159 -6.084305 6 C s 102 5.660677 4 C px
208 -5.499816 9 N s 295 5.327951 12 N s
Vector 103 Occ=0.000000D+00 E= 1.539802D-01
MO Center= -3.0D-01, -4.8D-01, -4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.435395 1 C px 160 -5.168373 6 C px
44 -5.051097 2 C px 131 4.998041 5 C px
188 -4.393181 8 H s 353 4.298757 14 N s
567 4.098771 24 O s 296 3.701261 12 N px
73 3.254647 3 C px 295 -3.141955 12 N s
Vector 104 Occ=0.000000D+00 E= 1.560770D-01
MO Center= 5.3D-01, 2.1D-01, 3.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.618916 14 N s 237 -8.300311 10 C s
208 -7.724082 9 N s 266 7.272307 11 N s
160 -6.126606 6 C px 499 -4.952491 21 O s
470 4.904372 20 O s 103 3.888041 4 C py
211 -3.901474 9 N pz 269 -3.880139 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.596931D-01
MO Center= 4.6D-01, 8.6D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.702982 14 N s 441 -6.642965 19 O s
44 -6.370728 2 C px 45 6.400071 2 C py
295 -5.778782 12 N s 392 -5.407731 17 H s
16 -3.730979 1 C py 132 -3.579654 5 C py
73 3.548016 3 C px 74 -3.508625 3 C py
Vector 106 Occ=0.000000D+00 E= 1.654286D-01
MO Center= -3.1D-01, 2.9D-01, -3.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.230793 1 C py 101 14.040156 4 C s
266 -11.523955 11 N s 74 8.309132 3 C py
295 -8.184494 12 N s 132 6.957429 5 C py
160 -5.357738 6 C px 237 -4.731898 10 C s
103 -4.639412 4 C py 43 -4.353728 2 C s
Vector 107 Occ=0.000000D+00 E= 1.726634D-01
MO Center= 6.9D-01, 6.0D-02, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.608818 18 O s 353 -7.061560 14 N s
46 -6.196883 2 C pz 266 6.127866 11 N s
103 -5.436907 4 C py 538 -4.801140 23 O s
208 -4.487347 9 N s 355 4.242053 14 N py
237 -4.170520 10 C s 188 3.733169 8 H s
Vector 108 Occ=0.000000D+00 E= 1.760278D-01
MO Center= -5.9D-01, 1.7D-02, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.566980 6 C px 208 11.426545 9 N s
353 -11.345658 14 N s 17 -5.868812 1 C pz
16 -5.524191 1 C py 15 -5.306084 1 C px
266 -4.884697 11 N s 46 4.160538 2 C pz
75 -4.174800 3 C pz 101 -4.091224 4 C s
Vector 109 Occ=0.000000D+00 E= 1.794808D-01
MO Center= -2.1D-01, -1.3D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.215272 11 N s 103 -9.968281 4 C py
295 9.444881 12 N s 162 -8.661335 6 C pz
17 7.866939 1 C pz 45 -6.270164 2 C py
44 6.216844 2 C px 208 -6.205563 9 N s
74 5.544632 3 C py 211 -5.199239 9 N pz
Vector 110 Occ=0.000000D+00 E= 1.809351D-01
MO Center= -5.2D-01, -6.2D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.153780 12 N s 16 15.276861 1 C py
101 13.729207 4 C s 44 11.716817 2 C px
266 -10.919644 11 N s 46 -8.653270 2 C pz
159 -7.447015 6 C s 538 -7.437367 23 O s
43 -7.346821 2 C s 45 -6.851965 2 C py
Vector 111 Occ=0.000000D+00 E= 1.859500D-01
MO Center= -4.5D-01, -4.9D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.214286 12 N s 208 11.872397 9 N s
44 11.393552 2 C px 15 -8.647340 1 C px
17 -7.684850 1 C pz 160 6.303800 6 C px
162 5.996855 6 C pz 266 -5.116457 11 N s
355 5.116822 14 N py 441 -4.883187 19 O s
Vector 112 Occ=0.000000D+00 E= 1.870544D-01
MO Center= -1.3D-02, -9.5D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.756682 14 N s 160 -12.575011 6 C px
295 -10.353012 12 N s 162 8.511770 6 C pz
44 -8.006481 2 C px 161 -7.048059 6 C py
132 6.974712 5 C py 103 -6.634331 4 C py
74 6.221502 3 C py 17 -5.963483 1 C pz
Vector 113 Occ=0.000000D+00 E= 1.955389D-01
MO Center= -3.4D-01, 4.3D-01, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.801921 10 C s 266 14.968305 11 N s
101 -14.800711 4 C s 16 -13.917535 1 C py
208 -10.013130 9 N s 160 6.090247 6 C px
132 -6.042772 5 C py 268 -5.473397 11 N py
162 -4.913495 6 C pz 14 -4.715231 1 C s
Vector 114 Occ=0.000000D+00 E= 2.092628D-01
MO Center= 1.1D+00, -1.1D-01, -9.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.552457 14 N s 16 -11.771686 1 C py
101 -11.782143 4 C s 266 10.073946 11 N s
160 -9.213265 6 C px 412 -6.786809 18 O s
72 -5.921728 3 C s 355 -5.479892 14 N py
268 -5.352335 11 N py 132 -5.220579 5 C py
Vector 115 Occ=0.000000D+00 E= 2.102192D-01
MO Center= 1.6D-02, -1.3D-02, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.871854 1 C py 101 14.442066 4 C s
295 -11.067205 12 N s 208 -10.444859 9 N s
237 -8.058476 10 C s 132 6.353440 5 C py
72 5.143455 3 C s 353 -4.996640 14 N s
14 4.740024 1 C s 74 4.586730 3 C py
Vector 116 Occ=0.000000D+00 E= 2.145187D-01
MO Center= -3.4D-01, -3.1D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.228315 1 C py 101 8.416482 4 C s
44 7.218697 2 C px 353 -6.797758 14 N s
17 -5.921787 1 C pz 295 5.867513 12 N s
160 5.181425 6 C px 132 4.119694 5 C py
266 -4.041206 11 N s 567 -4.022657 24 O s
Vector 117 Occ=0.000000D+00 E= 2.205787D-01
MO Center= 7.3D-01, -4.3D-01, 2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.305273 2 C px 295 8.613311 12 N s
46 -7.274746 2 C pz 17 6.259123 1 C pz
131 6.169973 5 C px 188 -5.731999 8 H s
15 -5.539540 1 C px 16 5.156160 1 C py
159 -4.966736 6 C s 45 -4.474041 2 C py
Vector 118 Occ=0.000000D+00 E= 2.245182D-01
MO Center= -1.8D-01, -3.3D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.785781 4 C s 16 8.610928 1 C py
237 -6.264501 10 C s 353 6.106477 14 N s
538 -5.821490 23 O s 160 -5.758416 6 C px
297 5.247281 12 N py 74 5.133789 3 C py
295 4.903356 12 N s 44 4.208938 2 C px
Vector 119 Occ=0.000000D+00 E= 2.289103D-01
MO Center= -2.5D-01, -6.6D-01, 2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.847274 1 C py 101 11.389483 4 C s
15 -10.938869 1 C px 17 -10.805966 1 C pz
44 9.704192 2 C px 160 8.788712 6 C px
266 -8.467877 11 N s 46 7.591367 2 C pz
237 -6.585465 10 C s 159 -5.968943 6 C s
Vector 120 Occ=0.000000D+00 E= 2.318504D-01
MO Center= -2.4D-01, 5.1D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.962581 14 N s 17 -9.284510 1 C pz
160 -8.094089 6 C px 162 7.263987 6 C pz
266 -6.679435 11 N s 295 6.501032 12 N s
43 -5.704207 2 C s 161 -5.510335 6 C py
46 5.411110 2 C pz 470 -5.374441 20 O s
Vector 121 Occ=0.000000D+00 E= 2.403109D-01
MO Center= -1.7D-01, 2.0D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.827902 1 C py 160 -13.786305 6 C px
101 12.139892 4 C s 353 8.029748 14 N s
131 7.574021 5 C px 15 7.481763 1 C px
43 -6.870494 2 C s 266 -4.902836 11 N s
132 4.875317 5 C py 295 4.244438 12 N s
Vector 122 Occ=0.000000D+00 E= 2.434011D-01
MO Center= -5.7D-01, -1.4D+00, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.711378 1 C py 237 -9.122547 10 C s
45 8.611784 2 C py 101 7.835664 4 C s
103 7.722141 4 C py 208 -5.864278 9 N s
132 5.779545 5 C py 74 -4.919318 3 C py
297 -4.643337 12 N py 97 -3.196915 4 C s
Vector 123 Occ=0.000000D+00 E= 2.486965D-01
MO Center= -1.1D+00, 3.1D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.074444 1 C px 44 -7.196552 2 C px
160 -6.459121 6 C px 296 5.892525 12 N px
538 -5.169841 23 O s 567 4.586723 24 O s
297 4.479053 12 N py 354 3.837060 14 N px
161 3.695262 6 C py 353 -3.075031 14 N s
Vector 124 Occ=0.000000D+00 E= 2.526481D-01
MO Center= -5.3D-01, -5.2D-01, 1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.018131 4 C s 16 10.383222 1 C py
44 9.793681 2 C px 295 8.440486 12 N s
17 -7.898366 1 C pz 45 -7.779151 2 C py
74 7.424455 3 C py 162 7.420771 6 C pz
73 -6.683097 3 C px 103 -6.668914 4 C py
Vector 125 Occ=0.000000D+00 E= 2.580657D-01
MO Center= 6.0D-01, -1.5D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.084250 10 C s 266 -13.533130 11 N s
132 7.781887 5 C py 17 7.718372 1 C pz
159 -5.567513 6 C s 43 -5.526790 2 C s
16 5.494223 1 C py 101 5.319223 4 C s
162 -5.066990 6 C pz 161 -4.552191 6 C py
Vector 126 Occ=0.000000D+00 E= 2.594176D-01
MO Center= -1.7D-01, -6.3D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.955485 1 C py 101 27.551794 4 C s
208 -16.934117 9 N s 160 -13.484616 6 C px
237 -12.846799 10 C s 74 12.181775 3 C py
17 11.868585 1 C pz 131 11.452740 5 C px
132 11.170285 5 C py 15 10.967263 1 C px
Vector 127 Occ=0.000000D+00 E= 2.624755D-01
MO Center= -4.1D-01, -6.3D-02, -6.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 16.314997 10 C s 16 -11.653984 1 C py
101 -10.855382 4 C s 295 10.226161 12 N s
266 8.111530 11 N s 15 6.500069 1 C px
45 -6.141038 2 C py 103 -4.922900 4 C py
132 -4.742893 5 C py 14 -4.439449 1 C s
Vector 128 Occ=0.000000D+00 E= 2.706841D-01
MO Center= 7.9D-02, 4.4D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.155974 9 N s 16 -12.657414 1 C py
17 -10.205128 1 C pz 44 -9.013206 2 C px
46 8.810191 2 C pz 101 -8.638939 4 C s
162 6.255142 6 C pz 295 -5.981335 12 N s
132 -5.823471 5 C py 73 5.095118 3 C px
Vector 129 Occ=0.000000D+00 E= 2.764751D-01
MO Center= -4.6D-02, 5.7D-02, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 14.192949 1 C pz 208 13.747879 9 N s
162 -10.522018 6 C pz 46 -9.833399 2 C pz
233 -8.113875 10 C s 237 -7.641704 10 C s
266 -6.581703 11 N s 15 6.218088 1 C px
211 -6.102733 9 N pz 131 4.997391 5 C px
Vector 130 Occ=0.000000D+00 E= 2.789685D-01
MO Center= -1.8D-01, -1.2D+00, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.684836 1 C pz 237 -7.230701 10 C s
104 -5.353579 4 C pz 161 5.005487 6 C py
46 -4.909033 2 C pz 74 -4.781156 3 C py
103 4.648131 4 C py 132 -4.391080 5 C py
162 -4.376365 6 C pz 44 4.354296 2 C px
Vector 131 Occ=0.000000D+00 E= 2.853124D-01
MO Center= 8.6D-02, -1.3D-03, -3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.384564 9 N s 16 -19.878431 1 C py
101 -17.697044 4 C s 353 14.640108 14 N s
15 -14.294738 1 C px 161 -11.921062 6 C py
131 -8.225612 5 C px 103 -6.982582 4 C py
355 6.987316 14 N py 295 -6.950361 12 N s
Vector 132 Occ=0.000000D+00 E= 2.909014D-01
MO Center= 6.5D-01, -2.4D-01, -5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.024943 14 N s 161 -9.018022 6 C py
441 -7.693624 19 O s 355 6.991690 14 N py
44 -6.049561 2 C px 14 -5.699921 1 C s
237 5.478587 10 C s 73 5.414678 3 C px
268 -5.309169 11 N py 208 5.252106 9 N s
Vector 133 Occ=0.000000D+00 E= 2.937525D-01
MO Center= -3.5D-01, -1.7D+00, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.396959 3 C px 131 10.360717 5 C px
15 8.327360 1 C px 102 -7.867894 4 C px
266 6.543562 11 N s 178 6.069440 7 H s
353 -5.956691 14 N s 160 -5.844573 6 C px
188 -5.627529 8 H s 44 -5.205659 2 C px
Vector 134 Occ=0.000000D+00 E= 2.970271D-01
MO Center= -1.0D+00, -4.9D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.633662 12 N s 266 -10.343927 11 N s
101 8.911652 4 C s 16 8.793775 1 C py
43 -8.588031 2 C s 15 7.917764 1 C px
132 6.831340 5 C py 74 5.571009 3 C py
46 -5.402285 2 C pz 296 4.990370 12 N px
Vector 135 Occ=0.000000D+00 E= 2.980039D-01
MO Center= -9.8D-02, -5.0D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.429997 9 N s 16 -16.436192 1 C py
101 -11.612838 4 C s 131 -10.133524 5 C px
160 9.871440 6 C px 15 -6.675851 1 C px
103 -6.009100 4 C py 324 -5.693449 13 O s
237 5.533214 10 C s 162 -4.776430 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.019306D-01
MO Center= 7.1D-01, -5.0D-01, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.653491 14 N s 15 -8.043234 1 C px
44 5.305661 2 C px 355 -5.168136 14 N py
412 -5.169426 18 O s 160 4.605798 6 C px
208 -4.388143 9 N s 354 -3.873020 14 N px
10 3.735394 1 C s 266 3.654904 11 N s
Vector 137 Occ=0.000000D+00 E= 3.129820D-01
MO Center= 8.4D-01, 4.4D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.429951 14 N s 101 8.795101 4 C s
16 8.448506 1 C py 266 -7.129961 11 N s
43 -5.601124 2 C s 74 5.510543 3 C py
160 -5.154078 6 C px 45 -5.078961 2 C py
269 4.827458 11 N pz 159 -4.499983 6 C s
Vector 138 Occ=0.000000D+00 E= 3.139267D-01
MO Center= 8.1D-02, 4.5D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.485975 9 N s 266 -14.202706 11 N s
16 -13.184830 1 C py 268 6.219149 11 N py
101 -6.031996 4 C s 237 -4.993966 10 C s
567 -4.571426 24 O s 46 4.449312 2 C pz
160 4.456256 6 C px 211 4.391922 9 N pz
Vector 139 Occ=0.000000D+00 E= 3.154433D-01
MO Center= -1.4D+00, 1.4D-03, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.989798 12 N s 15 11.793525 1 C px
296 9.913365 12 N px 16 9.422505 1 C py
160 -7.704879 6 C px 43 -7.432629 2 C s
44 -7.430665 2 C px 101 6.920161 4 C s
39 -6.204705 2 C s 237 -5.776890 10 C s
Vector 140 Occ=0.000000D+00 E= 3.170897D-01
MO Center= 8.0D-01, -1.9D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.324785 6 C py 210 7.775882 9 N py
132 -6.440994 5 C py 266 -6.060928 11 N s
73 5.809012 3 C px 15 5.041187 1 C px
354 -5.056895 14 N px 324 -4.327588 13 O s
355 -3.949296 14 N py 101 3.545077 4 C s
Vector 141 Occ=0.000000D+00 E= 3.206362D-01
MO Center= -2.9D-02, 1.6D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.718148 9 N s 44 10.079061 2 C px
15 -9.317798 1 C px 160 9.165074 6 C px
45 -7.828167 2 C py 17 -7.544431 1 C pz
295 6.895230 12 N s 266 -6.475206 11 N s
354 -5.783244 14 N px 237 5.541654 10 C s
Vector 142 Occ=0.000000D+00 E= 3.264200D-01
MO Center= 1.6D-01, 9.0D-01, 4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.813778 11 N s 208 -22.840324 9 N s
211 -12.150144 9 N pz 161 -9.290485 6 C py
269 -9.299086 11 N pz 101 -9.145167 4 C s
268 -8.319845 11 N py 210 -5.990379 9 N py
103 -5.757728 4 C py 353 5.491255 14 N s
Vector 143 Occ=0.000000D+00 E= 3.336842D-01
MO Center= -9.2D-02, 9.6D-01, -2.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.441021 11 N s 210 -10.491275 9 N py
101 -10.039528 4 C s 211 -8.554711 9 N pz
17 6.881635 1 C pz 16 -5.605469 1 C py
45 -5.505788 2 C py 162 -5.506065 6 C pz
132 -5.370287 5 C py 269 -5.102970 11 N pz
Vector 144 Occ=0.000000D+00 E= 3.350976D-01
MO Center= -3.4D-01, 5.3D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.544993 10 C s 210 -13.927955 9 N py
101 -13.398414 4 C s 16 -11.011391 1 C py
44 -9.258747 2 C px 208 8.830985 9 N s
353 -8.486905 14 N s 160 8.261427 6 C px
266 7.220812 11 N s 10 -6.655433 1 C s
Vector 145 Occ=0.000000D+00 E= 3.413063D-01
MO Center= -3.8D-01, -6.0D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.278608 11 N s 74 6.759134 3 C py
208 -6.172619 9 N s 268 -5.439631 11 N py
295 -4.801954 12 N s 160 -4.766309 6 C px
103 -4.403695 4 C py 131 4.352372 5 C px
353 -4.259599 14 N s 297 3.852336 12 N py
Vector 146 Occ=0.000000D+00 E= 3.491312D-01
MO Center= 1.1D-01, -2.3D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 37.442612 1 C py 101 35.838086 4 C s
266 -33.964995 11 N s 237 -12.887150 10 C s
159 -11.738478 6 C s 160 -11.413199 6 C px
43 -10.376126 2 C s 132 9.529685 5 C py
14 8.824735 1 C s 72 8.606112 3 C s
Vector 147 Occ=0.000000D+00 E= 3.508635D-01
MO Center= 4.1D-01, -4.5D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.073961 11 N s 353 9.555408 14 N s
208 -8.933207 9 N s 441 -8.755857 19 O s
160 8.630348 6 C px 237 -8.474723 10 C s
101 -7.681776 4 C s 295 7.705597 12 N s
355 7.331732 14 N py 15 -7.166527 1 C px
Vector 148 Occ=0.000000D+00 E= 3.573537D-01
MO Center= 5.9D-01, 8.3D-02, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.959576 1 C py 160 -14.549179 6 C px
208 -11.557321 9 N s 43 -8.153368 2 C s
101 8.177657 4 C s 355 -8.050270 14 N py
159 -7.133219 6 C s 266 6.778160 11 N s
353 6.624426 14 N s 10 -5.347697 1 C s
Vector 149 Occ=0.000000D+00 E= 3.596508D-01
MO Center= -7.9D-01, -5.1D-01, -5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.132562 11 N s 44 12.356097 2 C px
45 -10.800894 2 C py 353 10.212396 14 N s
208 -9.556151 9 N s 15 -9.080533 1 C px
160 8.848989 6 C px 211 -6.605352 9 N pz
74 6.527464 3 C py 159 -6.273036 6 C s
Vector 150 Occ=0.000000D+00 E= 3.637925D-01
MO Center= -1.5D-01, 1.0D+00, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.173286 11 N s 208 -20.771893 9 N s
211 -12.894976 9 N pz 295 10.859144 12 N s
101 -10.784023 4 C s 268 -8.402781 11 N py
16 -7.414921 1 C py 160 -7.432934 6 C px
15 6.970428 1 C px 237 -6.613308 10 C s
Vector 151 Occ=0.000000D+00 E= 3.670915D-01
MO Center= -2.2D-01, 6.3D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.931152 10 C s 16 -9.741375 1 C py
268 -8.858241 11 N py 101 -7.897623 4 C s
208 7.718160 9 N s 210 7.750677 9 N py
160 5.200993 6 C px 353 -5.153135 14 N s
499 5.122719 21 O s 266 -4.999379 11 N s
Vector 152 Occ=0.000000D+00 E= 3.702782D-01
MO Center= 5.6D-01, 9.1D-02, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.278148 11 N s 16 -20.384227 1 C py
101 -19.960172 4 C s 103 -16.893605 4 C py
45 -14.678459 2 C py 161 -14.248237 6 C py
295 12.823106 12 N s 14 -10.093632 1 C s
297 9.508136 12 N py 211 -9.431671 9 N pz
Vector 153 Occ=0.000000D+00 E= 3.776450D-01
MO Center= -1.4D-01, -5.7D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.805130 1 C py 208 -11.938323 9 N s
103 9.829355 4 C py 45 9.475120 2 C py
101 8.945675 4 C s 17 7.815075 1 C pz
295 -7.020724 12 N s 74 -5.462152 3 C py
441 5.050290 19 O s 162 -4.688391 6 C pz
Vector 154 Occ=0.000000D+00 E= 3.850236D-01
MO Center= 1.8D-01, 9.7D-01, 7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.746367 9 N s 16 -20.712019 1 C py
101 -20.620343 4 C s 266 17.102192 11 N s
103 -13.424350 4 C py 44 -10.172455 2 C px
499 -9.952827 21 O s 45 -8.961635 2 C py
161 -8.673511 6 C py 160 -8.509946 6 C px
Vector 155 Occ=0.000000D+00 E= 3.877088D-01
MO Center= 2.9D-01, 5.3D-01, 2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 53.881006 11 N s 101 -42.002391 4 C s
16 -35.106915 1 C py 237 17.841266 10 C s
211 -16.302883 9 N pz 44 -14.714929 2 C px
132 -14.437889 5 C py 208 -13.822945 9 N s
268 -13.031112 11 N py 14 -12.721546 1 C s
Vector 156 Occ=0.000000D+00 E= 3.961083D-01
MO Center= -1.0D+00, 1.9D-01, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 29.958955 12 N s 101 24.521938 4 C s
16 23.005300 1 C py 160 -16.113543 6 C px
266 -14.000872 11 N s 567 -13.659075 24 O s
353 13.435862 14 N s 43 -13.183253 2 C s
538 -10.115132 23 O s 132 9.948496 5 C py
Vector 157 Occ=0.000000D+00 E= 4.042986D-01
MO Center= 1.4D-01, 4.7D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 31.973369 1 C py 208 -29.753592 9 N s
101 20.933677 4 C s 160 -15.340451 6 C px
17 12.997376 1 C pz 470 -11.142100 20 O s
46 -10.749623 2 C pz 132 10.465792 5 C py
268 -10.041668 11 N py 44 9.886104 2 C px
Vector 158 Occ=0.000000D+00 E= 4.048921D-01
MO Center= 4.0D-01, 8.5D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 26.734316 14 N s 15 -15.394907 1 C px
44 12.612521 2 C px 441 -10.350358 19 O s
266 9.839045 11 N s 211 -9.005132 9 N pz
237 8.303264 10 C s 17 7.524791 1 C pz
161 -7.338151 6 C py 296 -7.205585 12 N px
Vector 159 Occ=0.000000D+00 E= 4.152199D-01
MO Center= 8.2D-01, 5.2D-01, 4.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 26.576255 14 N s 160 -21.199063 6 C px
266 -16.761516 11 N s 15 12.833119 1 C px
44 -12.644886 2 C px 295 -12.693791 12 N s
412 -12.635263 18 O s 354 10.546786 14 N px
441 -9.694102 19 O s 296 9.507209 12 N px
Vector 160 Occ=0.000000D+00 E= 4.182547D-01
MO Center= -3.5D-01, 2.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 34.123250 9 N s 16 -32.073895 1 C py
101 -27.794869 4 C s 295 21.614604 12 N s
237 14.943084 10 C s 269 11.248340 11 N pz
132 -10.663334 5 C py 353 9.473956 14 N s
14 -9.396815 1 C s 72 -9.068938 3 C s
Vector 161 Occ=0.000000D+00 E= 4.273529D-01
MO Center= 3.0D-03, -4.1D-02, 3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.689851 11 N s 353 -15.498857 14 N s
208 -12.010121 9 N s 17 11.396920 1 C pz
211 -11.040713 9 N pz 160 9.488773 6 C px
161 9.076361 6 C py 441 8.415419 19 O s
162 -8.309861 6 C pz 101 -7.649243 4 C s
Vector 162 Occ=0.000000D+00 E= 4.396041D-01
MO Center= -3.9D-01, -9.7D-02, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.243298 6 C px 15 -8.651998 1 C px
237 8.478394 10 C s 208 8.395273 9 N s
266 -7.585119 11 N s 68 -6.524975 3 C s
16 -6.363290 1 C py 210 -6.198445 9 N py
45 -5.685726 2 C py 155 5.444819 6 C s
Vector 163 Occ=0.000000D+00 E= 4.461173D-01
MO Center= 5.9D-02, 4.9D-01, 8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.926468 11 N s 101 -11.484735 4 C s
470 10.458469 20 O s 16 -10.364846 1 C py
499 -9.652796 21 O s 237 -8.816621 10 C s
155 7.118722 6 C s 39 6.581642 2 C s
74 -6.287115 3 C py 126 -6.009940 5 C s
Vector 164 Occ=0.000000D+00 E= 4.489804D-01
MO Center= -2.9D-01, 1.9D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.878204 11 N s 470 -14.225313 20 O s
44 -13.573596 2 C px 101 -12.566505 4 C s
160 -9.898791 6 C px 15 9.339490 1 C px
17 -9.046380 1 C pz 74 -8.646092 3 C py
46 8.459688 2 C pz 159 6.753050 6 C s
Vector 165 Occ=0.000000D+00 E= 4.564172D-01
MO Center= -3.7D-01, -7.8D-01, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.210068 1 C py 101 18.160742 4 C s
208 -11.181635 9 N s 74 7.435454 3 C py
538 -6.971235 23 O s 266 -6.599937 11 N s
72 6.284087 3 C s 441 6.161529 19 O s
132 5.789819 5 C py 237 -5.292456 10 C s
Vector 166 Occ=0.000000D+00 E= 4.621160D-01
MO Center= -3.0D-01, -6.0D-01, -2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.219540 12 N s 538 -10.893054 23 O s
266 10.702653 11 N s 441 -9.695148 19 O s
10 -8.908236 1 C s 68 -8.485061 3 C s
353 8.191536 14 N s 45 -7.949507 2 C py
210 -7.418842 9 N py 297 6.894731 12 N py
Vector 167 Occ=0.000000D+00 E= 4.681072D-01
MO Center= -9.3D-01, -1.7D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 17.618946 23 O s 295 -11.746646 12 N s
160 -9.898665 6 C px 297 -9.291796 12 N py
567 -8.736491 24 O s 45 6.867764 2 C py
298 -6.522110 12 N pz 353 5.624270 14 N s
44 -5.269828 2 C px 15 5.147457 1 C px
Vector 168 Occ=0.000000D+00 E= 4.737440D-01
MO Center= 4.4D-01, 6.1D-02, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.961172 14 N s 210 12.314738 9 N py
441 -11.386803 19 O s 160 -11.175296 6 C px
39 7.880628 2 C s 16 7.759484 1 C py
101 7.203024 4 C s 268 -6.459431 11 N py
126 -6.265079 5 C s 295 -6.174609 12 N s
Vector 169 Occ=0.000000D+00 E= 4.802789D-01
MO Center= 6.4D-01, 1.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 16.001497 19 O s 266 14.120449 11 N s
412 -13.538615 18 O s 470 -13.479124 20 O s
268 -10.411443 11 N py 208 -9.467061 9 N s
355 -9.272253 14 N py 295 8.734651 12 N s
68 -7.178238 3 C s 356 7.164243 14 N pz
Vector 170 Occ=0.000000D+00 E= 4.824576D-01
MO Center= -6.5D-01, -6.6D-01, -1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 16.785417 24 O s 44 -12.932695 2 C px
297 12.906802 12 N py 538 -12.938396 23 O s
101 -12.522308 4 C s 266 12.456798 11 N s
16 -12.311258 1 C py 296 11.254462 12 N px
210 -10.424549 9 N py 15 9.704004 1 C px
Vector 171 Occ=0.000000D+00 E= 4.939001D-01
MO Center= -1.4D-01, 7.5D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.347912 11 N s 16 -22.901153 1 C py
101 -22.823971 4 C s 499 -17.965700 21 O s
268 11.690887 11 N py 470 10.154215 20 O s
538 10.047855 23 O s 412 -9.544103 18 O s
155 -8.881005 6 C s 210 -8.894545 9 N py
Vector 172 Occ=0.000000D+00 E= 5.015043D-01
MO Center= -6.6D-01, -3.0D-01, -7.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 14.225063 24 O s 295 -11.858087 12 N s
44 -9.659821 2 C px 296 7.862956 12 N px
353 7.522182 14 N s 237 7.345916 10 C s
499 -7.126513 21 O s 538 -7.150892 23 O s
266 7.058337 11 N s 101 -7.021220 4 C s
center of mass
--------------
x = -0.07263113 y = -0.02408945 z = 0.05171122
moments of inertia (a.u.)
------------------
4062.687461782649 -185.170910080250 568.154910559660
-185.170910080250 3677.041582110727 -537.150731920175
568.154910559660 -537.150731920175 6167.523336651777
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.183783 5.417647 5.417647 -11.019076
1 0 1 0 -2.223433 1.337378 1.337378 -4.898190
1 0 0 1 -1.653872 -1.613515 -1.613515 1.573158
2 2 0 0 -88.907392 -777.389318 -777.389318 1465.871243
2 1 1 0 -5.497737 -45.584864 -45.584864 85.671990
2 1 0 1 0.753441 143.254983 143.254983 -285.756524
2 0 2 0 -68.316208 -902.270878 -902.270878 1736.225547
2 0 1 1 -3.646991 -130.894789 -130.894789 258.142588
2 0 0 2 -79.124658 -243.298802 -243.298802 407.472945
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.164699 0.117997 -0.296737 0.001311 -0.001754 0.000226
2 C -2.428592 -1.144974 0.263881 0.000435 -0.000114 0.000097
3 C -2.682623 -3.738155 0.090926 0.000784 -0.000134 -0.000836
4 C -0.609045 -5.196062 -0.595928 -0.000639 0.002096 0.000313
5 C 1.682638 -4.030986 -1.133619 -0.000876 0.000454 0.000267
6 C 1.850691 -1.424841 -1.019538 -0.000434 0.000869 -0.000399
7 H -4.467983 -4.627028 0.514598 -0.000111 -0.000606 0.000523
8 H 3.336703 -5.116520 -1.646731 0.000297 -0.000559 -0.000358
9 N 0.085380 2.774321 -0.176678 -0.000964 0.000568 0.002077
10 C -0.730209 4.500768 -2.160987 0.001910 -0.000069 0.000297
11 N 0.888724 3.792833 2.076003 -0.000699 -0.001430 -0.001611
12 N -4.719987 0.260819 1.070762 -0.000442 -0.000798 -0.000545
13 O -0.945072 -7.731920 -0.713000 -0.002256 0.000136 0.000322
14 N 4.329156 -0.323622 -1.700887 0.000221 0.000263 0.000339
15 H -2.257740 5.701302 -1.481726 -0.000739 0.000018 0.000343
16 H -1.396105 3.353762 -3.727698 -0.000428 -0.000035 0.000168
17 H 0.844963 5.656190 -2.796868 0.000103 -0.000152 -0.000384
18 O 6.203196 -1.438730 -0.945134 0.000473 0.000151 0.000109
19 O 4.326368 1.567944 -3.021989 0.000046 -0.000663 0.000057
20 O 1.484643 2.295286 3.736685 -0.000954 0.001457 -0.001790
21 O 0.961547 6.094283 2.199387 0.000512 -0.000189 0.000632
22 H 0.614046 -8.568528 -1.155042 0.002123 -0.000682 -0.000578
23 O -4.436595 2.259955 2.185686 0.000035 0.001055 0.000523
24 O -6.754690 -0.713106 0.570144 0.000291 0.000118 0.000209
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.86 |
----------------------------------------
| WALL | 0.03 | 65.19 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -1015.93149538 -1.6D-04 0.00281 0.00052 0.04143 0.18737 6270.0
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 1.40353 -0.00033
2 Stretch 1 6 1.39653 -0.00070
3 Stretch 1 9 1.41331 0.00004
4 Stretch 2 3 1.38186 -0.00026
5 Stretch 2 12 1.48526 0.00033
6 Stretch 3 4 1.38973 -0.00131
7 Stretch 3 7 1.07894 0.00047
8 Stretch 4 5 1.38987 -0.00035
9 Stretch 4 13 1.35507 0.00057
10 Stretch 5 6 1.38329 -0.00037
11 Stretch 5 8 1.08159 0.00063
12 Stretch 6 14 1.47978 0.00044
13 Stretch 9 10 1.45724 -0.00071
14 Stretch 9 11 1.37559 -0.00281
15 Stretch 10 15 1.08913 0.00067
16 Stretch 10 16 1.08625 0.00003
17 Stretch 10 17 1.08714 0.00011
18 Stretch 11 20 1.22463 -0.00247
19 Stretch 11 21 1.22023 -0.00014
20 Stretch 12 23 1.22054 0.00117
21 Stretch 12 24 1.22275 -0.00035
22 Stretch 13 22 0.96510 0.00227
23 Stretch 14 18 1.22132 0.00035
24 Stretch 14 19 1.22094 -0.00057
25 Bend 1 2 3 122.81371 -0.00008
26 Bend 1 2 12 121.27216 -0.00010
27 Bend 1 6 5 123.07307 -0.00050
28 Bend 1 6 14 120.88854 0.00045
29 Bend 1 9 10 124.29283 0.00010
30 Bend 1 9 11 117.23152 0.00007
31 Bend 2 1 6 115.55367 0.00026
32 Bend 2 1 9 122.95837 -0.00040
33 Bend 2 3 4 119.45840 -0.00018
34 Bend 2 3 7 120.28815 0.00031
35 Bend 2 12 23 118.21457 0.00007
36 Bend 2 12 24 116.45505 -0.00001
37 Bend 3 2 12 115.91285 0.00018
38 Bend 3 4 5 119.74997 0.00042
39 Bend 3 4 13 117.26440 -0.00001
40 Bend 4 3 7 120.24621 -0.00013
41 Bend 4 5 6 119.30175 0.00009
42 Bend 4 5 8 121.46046 -0.00020
43 Bend 4 13 22 110.68142 -0.00039
44 Bend 5 4 13 122.98539 -0.00041
45 Bend 5 6 14 116.03742 0.00006
46 Bend 6 1 9 121.48403 0.00014
47 Bend 6 5 8 119.23735 0.00011
48 Bend 6 14 18 116.71959 0.00026
49 Bend 6 14 19 117.47092 -0.00011
50 Bend 9 10 15 110.34633 -0.00024
51 Bend 9 10 16 107.20151 -0.00007
52 Bend 9 10 17 110.39872 0.00022
53 Bend 9 11 20 116.60879 -0.00047
54 Bend 9 11 21 116.56328 0.00071
55 Bend 10 9 11 118.05574 -0.00016
56 Bend 15 10 16 109.69832 -0.00009
57 Bend 15 10 17 110.06891 0.00018
58 Bend 16 10 17 109.07176 0.00000
59 Bend 18 14 19 125.77420 -0.00015
60 Bend 20 11 21 126.82163 -0.00024
61 Bend 23 12 24 125.32727 -0.00006
62 Torsion 1 2 3 4 1.86859 -0.00003
63 Torsion 1 2 3 7 -179.10783 -0.00009
64 Torsion 1 2 12 23 -28.66523 0.00003
65 Torsion 1 2 12 24 151.94230 0.00007
66 Torsion 1 6 5 4 2.33982 -0.00007
67 Torsion 1 6 5 8 -177.89889 -0.00012
68 Torsion 1 6 14 18 139.40590 -0.00010
69 Torsion 1 6 14 19 -42.62885 -0.00018
70 Torsion 1 9 10 15 115.18150 -0.00004
71 Torsion 1 9 10 16 -4.23354 0.00025
72 Torsion 1 9 10 17 -122.92295 0.00018
73 Torsion 1 9 11 20 4.81173 -0.00021
74 Torsion 1 9 11 21 -176.03875 -0.00020
75 Torsion 2 1 6 5 -1.37673 0.00016
76 Torsion 2 1 6 14 178.99572 0.00017
77 Torsion 2 1 9 10 -80.99744 -0.00014
78 Torsion 2 1 9 11 91.40148 -0.00006
79 Torsion 2 3 4 5 -0.87345 0.00011
80 Torsion 2 3 4 13 179.30335 0.00009
81 Torsion 3 2 1 6 -0.75477 -0.00010
82 Torsion 3 2 1 9 178.53325 -0.00016
83 Torsion 3 2 12 23 151.73462 0.00003
84 Torsion 3 2 12 24 -27.65786 0.00007
85 Torsion 3 4 5 6 -1.14804 -0.00007
86 Torsion 3 4 5 8 179.09615 -0.00003
87 Torsion 3 4 13 22 -178.28786 0.00001
88 Torsion 4 3 2 12 -178.53805 -0.00003
89 Torsion 4 5 6 14 -178.01591 -0.00008
90 Torsion 5 4 3 7 -179.89745 0.00017
91 Torsion 5 4 13 22 1.89513 -0.00002
92 Torsion 5 6 1 9 179.32379 0.00022
93 Torsion 5 6 14 18 -40.24674 -0.00009
94 Torsion 5 6 14 19 137.71852 -0.00017
95 Torsion 6 1 2 12 179.67315 -0.00010
96 Torsion 6 1 9 10 98.24934 -0.00020
97 Torsion 6 1 9 11 -89.35174 -0.00012
98 Torsion 6 5 4 13 178.66460 -0.00005
99 Torsion 7 3 2 12 0.48554 -0.00009
100 Torsion 7 3 4 13 0.27934 0.00015
101 Torsion 8 5 4 13 -1.09120 0.00000
102 Torsion 8 5 6 14 1.74538 -0.00013
103 Torsion 9 1 2 12 -1.03883 -0.00015
104 Torsion 9 1 6 14 -0.30375 0.00023
105 Torsion 10 9 11 20 177.69836 -0.00012
106 Torsion 10 9 11 21 -3.15212 -0.00010
107 Torsion 11 9 10 15 -57.15959 -0.00013
108 Torsion 11 9 10 16 -176.57463 0.00016
109 Torsion 11 9 10 17 64.73596 0.00008
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.32827E-07
Largest S eigenvalue : 5.94088E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.33D-07 5.18D-07 5.58D-07 2.05D-06 4.01D-06 5.94D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 6090.4
Time prior to 1st pass: 6090.4
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9298540453 -2.44D+03 4.89D-04 1.07D-02 6115.5
d= 0,ls=0.0,diis 2 -1015.9315626126 -1.71D-03 4.74D-05 1.73D-04 6137.0
d= 0,ls=0.0,diis 3 -1015.9315654496 -2.84D-06 2.94D-05 2.63D-04 6158.5
d= 0,ls=0.0,diis 4 -1015.9315890881 -2.36D-05 1.19D-05 4.44D-05 6180.0
d= 0,ls=0.0,diis 5 -1015.9315930788 -3.99D-06 4.10D-06 6.81D-06 6201.4
d= 0,ls=0.0,diis 6 -1015.9315936357 -5.57D-07 1.97D-06 1.74D-06 6223.0
Total DFT energy = -1015.931593635732
One electron energy = -4216.533396103557
Coulomb energy = 1904.281657278792
Exchange-Corr. energy = -127.867572933525
Nuclear repulsion energy = 1424.187718122557
Numeric. integr. density = 131.999962122562
Total iterative time = 132.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023651D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452890 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274592D+00
MO Center= 2.4D+00, -5.4D-02, -9.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.384876 14 N s 404 0.262169 18 O s
433 0.263106 19 O s 349 0.172698 14 N s
437 0.153417 19 O s 408 0.151723 18 O s
Vector 20 Occ=2.000000D+00 E=-1.273041D+00
MO Center= -2.6D+00, 2.9D-01, 6.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.384830 12 N s 530 0.264185 23 O s
559 0.259910 24 O s 291 0.165326 12 N s
534 0.155984 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262152D+00
MO Center= 5.1D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401466 11 N s 491 0.248780 21 O s
462 0.239429 20 O s
Vector 22 Occ=2.000000D+00 E=-1.128898D+00
MO Center= -3.4D-01, -3.9D+00, -3.9D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505009 13 O s 320 0.349575 13 O s
312 -0.171452 13 O s
Vector 23 Occ=2.000000D+00 E=-1.102315D+00
MO Center= 2.6D+00, -5.2D-02, -9.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.355972 18 O s 433 -0.355640 19 O s
408 0.243947 18 O s 437 -0.244413 19 O s
347 -0.158522 14 N py
Vector 24 Occ=2.000000D+00 E=-1.099848D+00
MO Center= -2.8D+00, 3.0D-01, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.355930 24 O s 530 -0.352826 23 O s
534 -0.250843 23 O s 563 0.248891 24 O s
289 -0.154355 12 N py
Vector 25 Occ=2.000000D+00 E=-1.079909D+00
MO Center= 5.9D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.351071 21 O s 462 -0.346562 20 O s
466 -0.256807 20 O s 495 0.254660 21 O s
260 0.202293 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016445D+00
MO Center= 9.1D-02, 1.2D+00, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400925 9 N s 204 0.247276 9 N s
6 0.177981 1 C s
Vector 27 Occ=2.000000D+00 E=-9.419832D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221047 6 C s 35 0.212546 2 C s
122 0.185310 5 C s 64 0.179614 3 C s
200 -0.154314 9 N s
Vector 28 Occ=2.000000D+00 E=-8.769041D-01
MO Center= -1.6D-01, -7.5D-01, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263197 2 C s 151 -0.256230 6 C s
353 0.166614 14 N s 64 0.165463 3 C s
295 -0.159710 12 N s 122 -0.155809 5 C s
Vector 29 Occ=2.000000D+00 E=-8.353998D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278450 4 C s 6 -0.180240 1 C s
122 0.172744 5 C s 64 0.169899 3 C s
Vector 30 Occ=2.000000D+00 E=-7.745644D-01
MO Center= -5.8D-03, 1.1D+00, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.206269 10 C s 258 -0.196880 11 N s
6 0.167477 1 C s
Vector 31 Occ=2.000000D+00 E=-7.707026D-01
MO Center= -2.5D-01, 9.8D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.304968 10 C s 6 -0.196111 1 C s
10 -0.158161 1 C s
Vector 32 Occ=2.000000D+00 E=-7.566389D-01
MO Center= 2.7D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281238 5 C s 64 -0.260781 3 C s
345 -0.159548 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990563D-01
MO Center= -4.4D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217896 4 C s 318 0.154550 13 O py
Vector 34 Occ=2.000000D+00 E=-6.495211D-01
MO Center= -2.2D-01, -6.1D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.154781 12 N s
Vector 35 Occ=2.000000D+00 E=-6.388114D-01
MO Center= 2.3D-01, -3.0D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.217429 14 N s 408 -0.168993 18 O s
437 -0.167298 19 O s 404 -0.164392 18 O s
433 -0.161120 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186886D-01
MO Center= 4.1D-02, -9.7D-01, -3.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.151616 19 O s
Vector 37 Occ=2.000000D+00 E=-5.975487D-01
MO Center= -3.0D-01, -3.6D-01, -7.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.234077 9 N s 534 -0.176292 23 O s
16 -0.153226 1 C py 530 -0.152641 23 O s
Vector 38 Occ=2.000000D+00 E=-5.864009D-01
MO Center= 5.5D-01, 1.4D+00, 9.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.300408 9 N s 466 -0.255105 20 O s
462 -0.234971 20 O s 258 0.230948 11 N s
495 -0.224262 21 O s 491 -0.201545 21 O s
266 -0.173501 11 N s 262 0.154981 11 N s
Vector 39 Occ=2.000000D+00 E=-5.799757D-01
MO Center= 5.2D-02, 6.2D-02, 5.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.204060 9 N s 353 0.162899 14 N s
Vector 40 Occ=2.000000D+00 E=-5.735073D-01
MO Center= -9.6D-01, -2.6D-01, 8.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.222932 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.670342D-01
MO Center= 2.4D-01, 1.3D+00, 7.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.267423 11 N px 255 0.176233 11 N px
263 0.164484 11 N px
Vector 42 Occ=2.000000D+00 E=-5.642073D-01
MO Center= 1.7D+00, -1.1D-01, -6.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.243184 14 N pz 435 0.168991 19 O py
437 0.165575 19 O s 408 -0.162461 18 O s
344 0.159977 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.582712D-01
MO Center= -1.8D+00, -7.3D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237421 24 O s 559 0.200044 24 O s
288 0.182577 12 N px 560 -0.166858 24 O px
Vector 44 Occ=2.000000D+00 E=-5.549510D-01
MO Center= -5.9D-02, 1.7D+00, 2.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.179952 21 O s 491 0.151955 21 O s
260 -0.151072 11 N py
Vector 45 Occ=2.000000D+00 E=-5.495830D-01
MO Center= 9.1D-01, -9.3D-02, -4.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.201559 14 N py 437 -0.186756 19 O s
408 0.161476 18 O s
Vector 46 Occ=2.000000D+00 E=-5.317399D-01
MO Center= 2.2D-02, -3.6D-01, 6.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.159164 11 N s
Vector 47 Occ=2.000000D+00 E=-5.157828D-01
MO Center= -2.2D-01, 5.9D-01, 6.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.172429 20 O s 495 -0.170090 21 O s
260 0.155946 11 N py
Vector 48 Occ=2.000000D+00 E=-4.866101D-01
MO Center= -5.5D-01, -2.4D-01, -4.0D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.157696 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804417D-01
MO Center= -3.1D-01, -2.5D+00, -3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.236000 13 O pz 101 -0.215455 4 C s
16 -0.207926 1 C py 323 0.204804 13 O pz
96 0.203074 4 C pz 266 0.186948 11 N s
315 0.160864 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.719543D-01
MO Center= -6.5D-02, -9.5D-01, -3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.139916 3 C px 230 0.136437 10 C px
186 0.128607 8 H s
Vector 51 Occ=2.000000D+00 E=-4.575926D-01
MO Center= -2.9D-01, 1.1D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.203853 10 C px 370 -0.160033 15 H s
Vector 52 Occ=2.000000D+00 E=-4.450088D-01
MO Center= -3.5D-01, 1.8D+00, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.225477 10 C py 380 -0.220776 16 H s
266 0.192789 11 N s 227 0.161387 10 C py
101 -0.155753 4 C s 235 0.151921 10 C py
379 -0.151998 16 H s
Vector 53 Occ=2.000000D+00 E=-4.361039D-01
MO Center= -4.1D-01, -3.2D+00, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.257698 13 O px 320 -0.221574 13 O s
321 0.202514 13 O px 313 0.180560 13 O px
94 -0.167366 4 C px 98 -0.161453 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148962D-01
MO Center= -1.9D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.248846 11 N s 319 -0.228201 13 O pz
101 -0.211316 4 C s 323 -0.203233 13 O pz
16 -0.194366 1 C py 9 0.161125 1 C pz
154 0.156405 6 C pz 315 -0.155870 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.609594D-01
MO Center= 2.0D-01, -6.0D-01, -2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.202566 18 O py 410 0.184515 18 O py
561 0.165980 24 O py 405 0.161121 18 O px
565 0.151802 24 O py
Vector 56 Occ=2.000000D+00 E=-3.572591D-01
MO Center= 2.1D+00, 1.7D-01, -8.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.325809 1 C py 436 0.243507 19 O pz
101 0.240214 4 C s 407 -0.230951 18 O pz
440 0.225356 19 O pz 160 -0.212148 6 C px
411 -0.206185 18 O pz 208 -0.177103 9 N s
155 -0.167222 6 C s 432 0.167893 19 O pz
Vector 57 Occ=2.000000D+00 E=-3.556387D-01
MO Center= -1.7D+00, 5.1D-01, 4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.220613 23 O pz 531 -0.212361 23 O px
537 0.205218 23 O pz 535 -0.199926 23 O px
529 0.152912 23 O pz
Vector 58 Occ=2.000000D+00 E=-3.523488D-01
MO Center= -1.1D+00, 3.1D-01, 4.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.229428 12 N s 562 0.207313 24 O pz
434 0.203821 19 O px 438 0.189436 19 O px
566 0.190184 24 O pz 44 0.183694 2 C px
45 -0.168760 2 C py 353 0.169350 14 N s
533 -0.165430 23 O pz 16 0.150225 1 C py
Vector 59 Occ=2.000000D+00 E=-3.507054D-01
MO Center= 5.0D-01, 2.7D-01, -3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.210631 19 O px 438 0.196410 19 O px
160 -0.167757 6 C px 531 0.152189 23 O px
Vector 60 Occ=2.000000D+00 E=-3.439382D-01
MO Center= 4.9D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.405302 9 N s 494 0.274252 21 O pz
498 0.249771 21 O pz 16 -0.232172 1 C py
465 0.210341 20 O pz 101 -0.198766 4 C s
490 0.192310 21 O pz 469 0.182015 20 O pz
461 0.150869 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361197D-01
MO Center= -5.9D-01, -3.2D-02, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.227596 24 O py 565 0.205431 24 O py
531 0.182505 23 O px 535 0.170960 23 O px
406 -0.168968 18 O py 557 0.158469 24 O py
410 -0.150393 18 O py
Vector 62 Occ=2.000000D+00 E=-3.272811D-01
MO Center= 4.0D-01, 2.1D+00, 1.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.281355 20 O px 492 -0.278138 21 O px
467 0.255030 20 O px 496 -0.251851 21 O px
459 0.193701 20 O px 488 -0.191410 21 O px
101 -0.153388 4 C s
Vector 63 Occ=2.000000D+00 E=-3.211995D-01
MO Center= 1.1D-01, -6.4D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.163337 19 O px 208 0.159919 9 N s
438 0.157244 19 O px 125 -0.154994 5 C pz
38 0.153013 2 C pz 266 -0.151346 11 N s
Vector 64 Occ=2.000000D+00 E=-3.175898D-01
MO Center= 3.3D-01, 7.0D-01, 9.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.233580 20 O py 266 -0.211377 11 N s
468 0.208936 20 O py 494 -0.206868 21 O pz
498 -0.194027 21 O pz 10 0.187495 1 C s
460 0.164027 20 O py 208 0.158508 9 N s
469 0.150633 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.971667D-01
MO Center= 5.4D-02, 1.3D+00, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.302327 9 N px 205 0.296851 9 N px
197 0.203585 9 N px 11 -0.154603 1 C px
Vector 66 Occ=2.000000D+00 E=-2.917248D-01
MO Center= 3.7D-02, -2.7D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.172457 1 C pz 319 0.165455 13 O pz
323 0.158564 13 O pz 494 -0.153704 21 O pz
464 0.152362 20 O py
Vector 67 Occ=0.000000D+00 E=-1.333312D-01
MO Center= -8.0D-01, -5.4D-01, -1.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.255407 1 C py 294 -0.215242 12 N pz
129 -0.194702 5 C pz 101 0.193327 4 C s
290 -0.190822 12 N pz 71 0.185407 3 C pz
266 -0.180764 11 N s 537 0.174781 23 O pz
566 0.167612 24 O pz 133 -0.163126 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.257947D-01
MO Center= 6.7D-01, -9.2D-02, -4.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.259297 1 C py 101 0.251584 4 C s
266 -0.243862 11 N s 352 -0.241273 14 N pz
13 0.226489 1 C pz 348 -0.210490 14 N pz
411 0.188541 18 O pz 440 0.176732 19 O pz
294 -0.169581 12 N pz 407 0.166260 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.551836D-02
MO Center= 4.7D-01, 1.1D+00, 7.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.472161 14 N s 263 0.366820 11 N px
259 0.310792 11 N px 17 0.274108 1 C pz
496 -0.224577 21 O px 467 -0.216153 20 O px
255 0.208269 11 N px 295 -0.195248 12 N s
100 0.191480 4 C pz 162 -0.192103 6 C pz
Vector 70 Occ=0.000000D+00 E=-6.025661D-02
MO Center= 3.6D-01, -2.0D-01, 4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.315809 1 C py 160 -0.298012 6 C px
100 -0.295190 4 C pz 17 -0.284399 1 C pz
162 0.279650 6 C pz 266 0.269687 11 N s
208 -0.235535 9 N s 158 0.228043 6 C pz
263 0.219149 11 N px 44 -0.217531 2 C px
Vector 71 Occ=0.000000D+00 E=-5.460611D-02
MO Center= -6.9D-01, -8.5D-01, -8.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.474243 5 C pz 162 -0.453259 6 C pz
42 0.343288 2 C pz 46 0.337990 2 C pz
129 0.274108 5 C pz 353 -0.249314 14 N s
158 -0.240604 6 C pz 294 -0.233584 12 N pz
38 0.226346 2 C pz 290 -0.205664 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.083873D-02
MO Center= 9.2D-01, -4.5D+00, -7.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.233004 8 H s 518 1.064080 22 H s
131 -0.889373 5 C px 101 -0.675782 4 C s
517 0.625345 22 H s 160 0.566109 6 C px
103 0.498366 4 C py 295 -0.478069 12 N s
44 -0.447329 2 C px 97 -0.427223 4 C s
Vector 73 Occ=0.000000D+00 E=-1.287642D-02
MO Center= -9.9D-01, 4.8D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.154582 10 C s 382 -2.263747 16 H s
208 -1.390107 9 N s 178 -1.281040 7 H s
233 1.142321 10 C s 353 1.098975 14 N s
73 -1.035815 3 C px 160 -0.875210 6 C px
44 0.817492 2 C px 74 -0.719215 3 C py
Vector 74 Occ=0.000000D+00 E= 1.848666D-03
MO Center= 7.9D-01, -1.8D+00, -9.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.488613 8 H s 131 -2.743238 5 C px
16 -2.396995 1 C py 73 -2.234504 3 C px
178 -2.208738 7 H s 101 -1.949950 4 C s
208 1.675075 9 N s 237 -1.585709 10 C s
15 -1.524425 1 C px 160 1.496400 6 C px
Vector 75 Occ=0.000000D+00 E= 6.061193D-03
MO Center= -2.4D+00, -2.0D+00, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.207260 7 H s 73 2.996000 3 C px
44 -1.606235 2 C px 15 1.570385 1 C px
72 -1.491830 3 C s 131 1.243685 5 C px
74 1.112225 3 C py 160 -1.110912 6 C px
101 -1.021693 4 C s 382 -1.022085 16 H s
Vector 76 Occ=0.000000D+00 E= 1.100542D-02
MO Center= 3.0D-01, 3.5D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.824194 10 C s 188 3.358326 8 H s
160 2.771909 6 C px 131 -2.735269 5 C px
353 -1.587287 14 N s 15 -1.469677 1 C px
295 -1.464279 12 N s 392 -1.461876 17 H s
372 -1.407175 15 H s 103 -1.382252 4 C py
Vector 77 Occ=0.000000D+00 E= 2.691160D-02
MO Center= 1.0D-01, 6.9D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.173534 16 H s 295 2.867862 12 N s
208 -1.976792 9 N s 17 1.949125 1 C pz
392 -1.818357 17 H s 160 -1.515319 6 C px
46 -1.436232 2 C pz 372 -1.368760 15 H s
211 -1.347844 9 N pz 269 -1.315450 11 N pz
Vector 78 Occ=0.000000D+00 E= 3.289003D-02
MO Center= -2.7D-01, 2.8D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.456924 2 C px 160 3.168568 6 C px
295 2.613002 12 N s 353 -2.609115 14 N s
392 2.445402 17 H s 45 -1.851631 2 C py
372 -1.583218 15 H s 178 1.569144 7 H s
188 -1.508022 8 H s 15 -1.203928 1 C px
Vector 79 Occ=0.000000D+00 E= 3.806764D-02
MO Center= -6.1D-01, 2.4D-01, -5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.602263 15 H s 162 1.697800 6 C pz
392 -1.570357 17 H s 133 -1.458790 5 C pz
382 -1.230212 16 H s 16 1.155167 1 C py
295 -1.054434 12 N s 46 1.025029 2 C pz
238 0.993810 10 C px 45 0.974918 2 C py
Vector 80 Occ=0.000000D+00 E= 4.945637D-02
MO Center= -3.4D-01, 2.0D-01, -6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.806132 10 C s 103 3.668101 4 C py
44 -2.993414 2 C px 132 -2.592329 5 C py
101 -2.517587 4 C s 372 -2.186467 15 H s
188 -2.113995 8 H s 16 -2.063778 1 C py
518 2.034323 22 H s 15 1.958862 1 C px
Vector 81 Occ=0.000000D+00 E= 5.674999D-02
MO Center= 4.1D-01, -2.7D+00, -8.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.599851 5 C py 160 2.448025 6 C px
103 2.368631 4 C py 518 2.351154 22 H s
188 2.206534 8 H s 178 2.136055 7 H s
15 -1.970875 1 C px 324 1.950302 13 O s
372 1.943080 15 H s 159 -1.930548 6 C s
Vector 82 Occ=0.000000D+00 E= 6.065484D-02
MO Center= 2.2D-01, -4.6D-01, -9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.290156 6 C px 16 -3.473809 1 C py
237 3.420076 10 C s 353 -3.056743 14 N s
208 2.976565 9 N s 188 -2.934913 8 H s
15 -2.556706 1 C px 392 -2.545171 17 H s
162 -2.365330 6 C pz 178 -2.034320 7 H s
Vector 83 Occ=0.000000D+00 E= 6.745319D-02
MO Center= -8.6D-01, -1.2D+00, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.306133 1 C py 295 -4.070786 12 N s
266 -3.752254 11 N s 101 3.486251 4 C s
237 -3.300557 10 C s 103 3.230984 4 C py
44 -2.737107 2 C px 46 2.616228 2 C pz
45 2.521031 2 C py 162 2.457986 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.929745D-02
MO Center= 7.6D-02, -8.2D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.706933 1 C py 295 -2.204204 12 N s
372 -2.085790 15 H s 46 1.862008 2 C pz
101 1.867915 4 C s 382 1.819635 16 H s
353 1.787252 14 N s 75 -1.688401 3 C pz
162 1.686450 6 C pz 266 1.688116 11 N s
Vector 85 Occ=0.000000D+00 E= 7.531808D-02
MO Center= 4.0D-02, -9.8D-01, -7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.572402 5 C py 188 3.525165 8 H s
295 -2.789925 12 N s 161 -2.459008 6 C py
44 -2.391135 2 C px 392 2.347745 17 H s
382 -2.282053 16 H s 353 2.112181 14 N s
178 -2.017084 7 H s 208 -1.819882 9 N s
Vector 86 Occ=0.000000D+00 E= 8.200988D-02
MO Center= -1.6D-02, -2.2D-01, -6.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.661975 1 C py 160 -4.608717 6 C px
101 3.860874 4 C s 208 -3.659653 9 N s
103 2.674801 4 C py 132 2.372486 5 C py
73 -2.242891 3 C px 353 2.159357 14 N s
162 2.145726 6 C pz 178 -2.146878 7 H s
Vector 87 Occ=0.000000D+00 E= 8.767843D-02
MO Center= 1.4D-01, -9.3D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.194621 10 C s 16 -5.212993 1 C py
101 -4.571227 4 C s 266 2.934117 11 N s
208 -2.857193 9 N s 104 2.360569 4 C pz
295 2.369801 12 N s 17 1.998884 1 C pz
239 -1.967530 10 C py 162 -1.916255 6 C pz
Vector 88 Occ=0.000000D+00 E= 8.915572D-02
MO Center= -9.8D-01, -1.3D+00, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.314854 10 C s 353 5.291284 14 N s
295 -4.417133 12 N s 160 -3.260472 6 C px
208 -3.049109 9 N s 567 2.856903 24 O s
162 2.840802 6 C pz 131 2.801349 5 C px
133 -2.616994 5 C pz 102 -2.453324 4 C px
Vector 89 Occ=0.000000D+00 E= 9.478695D-02
MO Center= 2.9D-01, -7.9D-01, -6.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.732531 1 C py 208 -7.389016 9 N s
101 6.899522 4 C s 188 -6.789692 8 H s
103 6.012875 4 C py 266 -6.042359 11 N s
353 -5.579182 14 N s 131 5.236460 5 C px
44 4.492642 2 C px 382 -3.637580 16 H s
Vector 90 Occ=0.000000D+00 E= 9.768797D-02
MO Center= -6.8D-01, -8.0D-01, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.802973 10 C s 15 -6.972506 1 C px
16 -6.521459 1 C py 131 -5.578839 5 C px
73 -5.419374 3 C px 101 -5.073387 4 C s
178 -5.078580 7 H s 160 4.956573 6 C px
74 -4.517115 3 C py 188 4.335530 8 H s
Vector 91 Occ=0.000000D+00 E= 1.041565D-01
MO Center= -1.2D-01, -1.0D+00, -6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.067164 3 C px 131 6.088177 5 C px
178 4.987126 7 H s 188 -4.568981 8 H s
102 -3.446118 4 C px 160 -3.181647 6 C px
353 3.187820 14 N s 237 2.891932 10 C s
74 2.826245 3 C py 15 2.147208 1 C px
Vector 92 Occ=0.000000D+00 E= 1.065111D-01
MO Center= 4.4D-01, -6.2D-02, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.002041 18 O s 295 4.494069 12 N s
353 -3.360358 14 N s 266 3.095847 11 N s
470 -2.550346 20 O s 354 -2.536655 14 N px
355 2.387544 14 N py 131 1.991025 5 C px
268 -1.974903 11 N py 392 1.914606 17 H s
Vector 93 Occ=0.000000D+00 E= 1.106312D-01
MO Center= -1.0D+00, 1.5D-01, -6.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.753089 10 C s 16 7.228098 1 C py
101 6.179073 4 C s 266 -5.374483 11 N s
74 4.846185 3 C py 178 4.647465 7 H s
211 4.340540 9 N pz 73 3.810420 3 C px
295 3.128808 12 N s 103 -3.088447 4 C py
Vector 94 Occ=0.000000D+00 E= 1.144912D-01
MO Center= -5.4D-01, -8.0D-01, -1.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.700022 10 C s 101 -6.838725 4 C s
160 6.013952 6 C px 131 -5.942464 5 C px
178 5.315412 7 H s 266 5.253850 11 N s
208 -5.103214 9 N s 14 -4.829189 1 C s
188 4.813740 8 H s 72 -3.635193 3 C s
Vector 95 Occ=0.000000D+00 E= 1.172106D-01
MO Center= -2.2D-01, 5.0D-01, -6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.451751 10 C s 295 -4.517175 12 N s
382 -3.458870 16 H s 268 2.697838 11 N py
17 2.684222 1 C pz 499 -2.661928 21 O s
103 2.647356 4 C py 131 -2.549491 5 C px
211 2.557533 9 N pz 44 -2.376421 2 C px
Vector 96 Occ=0.000000D+00 E= 1.246774D-01
MO Center= 5.2D-01, -2.0D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.446552 11 N py 470 5.182303 20 O s
353 4.482430 14 N s 15 3.807722 1 C px
499 -3.817651 21 O s 16 3.451430 1 C py
101 3.420712 4 C s 160 -3.331891 6 C px
266 -2.487166 11 N s 44 -2.390209 2 C px
Vector 97 Occ=0.000000D+00 E= 1.297037D-01
MO Center= -3.8D-01, 1.4D+00, -9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.535758 9 N s 266 -9.767332 11 N s
17 -6.148607 1 C pz 382 -6.120687 16 H s
237 -5.308121 10 C s 372 4.702270 15 H s
162 4.665393 6 C pz 211 4.527725 9 N pz
160 4.227259 6 C px 269 4.115958 11 N pz
Vector 98 Occ=0.000000D+00 E= 1.343669D-01
MO Center= 2.6D-01, 7.9D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.410295 1 C py 101 17.129297 4 C s
266 -9.859658 11 N s 160 -9.328019 6 C px
237 -9.272169 10 C s 132 5.890914 5 C py
43 -5.569904 2 C s 74 5.012756 3 C py
295 4.811844 12 N s 208 -4.678635 9 N s
Vector 99 Occ=0.000000D+00 E= 1.364161D-01
MO Center= -1.0D+00, -7.3D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.103285 2 C px 101 7.853319 4 C s
16 7.547794 1 C py 15 -7.087790 1 C px
73 -6.511139 3 C px 132 6.331616 5 C py
567 -6.334602 24 O s 266 -5.304134 11 N s
295 4.900913 12 N s 296 -4.900510 12 N px
Vector 100 Occ=0.000000D+00 E= 1.368439D-01
MO Center= -4.9D-01, 3.0D-01, -2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 9.275870 11 N s 16 -7.389593 1 C py
101 -7.021076 4 C s 162 6.323357 6 C pz
208 -5.873745 9 N s 133 -4.549880 5 C pz
238 4.515068 10 C px 392 -4.436157 17 H s
17 -4.188280 1 C pz 104 4.114709 4 C pz
Vector 101 Occ=0.000000D+00 E= 1.453128D-01
MO Center= -5.7D-01, 5.9D-01, -5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.046657 1 C py 208 -11.918509 9 N s
101 10.951452 4 C s 160 -10.029433 6 C px
353 8.784439 14 N s 237 -8.248990 10 C s
162 6.005961 6 C pz 74 5.578501 3 C py
46 5.299440 2 C pz 43 -5.264455 2 C s
Vector 102 Occ=0.000000D+00 E= 1.473806D-01
MO Center= -3.0D-01, -1.3D-01, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.974086 1 C py 101 11.462701 4 C s
44 8.818910 2 C px 132 7.501391 5 C py
237 -7.165204 10 C s 15 -6.814753 1 C px
159 -5.628473 6 C s 102 5.545598 4 C px
295 5.302859 12 N s 538 -5.269190 23 O s
Vector 103 Occ=0.000000D+00 E= 1.539512D-01
MO Center= -2.8D-01, -4.4D-01, -8.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.551595 1 C px 131 5.063527 5 C px
160 -5.041300 6 C px 44 -4.678512 2 C px
188 -4.387053 8 H s 567 3.968915 24 O s
296 3.550673 12 N px 353 3.349644 14 N s
46 -3.059986 2 C pz 73 3.012110 3 C px
Vector 104 Occ=0.000000D+00 E= 1.558444D-01
MO Center= 5.2D-01, 2.3D-01, 8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.948469 14 N s 237 -8.122060 10 C s
266 7.841793 11 N s 208 -7.562839 9 N s
160 -6.135241 6 C px 499 -5.269659 21 O s
470 5.207939 20 O s 103 4.274439 4 C py
269 -4.040029 11 N pz 268 3.978137 11 N py
Vector 105 Occ=0.000000D+00 E= 1.597978D-01
MO Center= 4.5D-01, 7.9D-01, -9.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.537497 14 N s 44 -7.019104 2 C px
45 6.376500 2 C py 441 -6.385699 19 O s
295 -6.030011 12 N s 392 -5.369922 17 H s
16 -4.521482 1 C py 101 -3.992130 4 C s
132 -3.974596 5 C py 73 3.837185 3 C px
Vector 106 Occ=0.000000D+00 E= 1.656046D-01
MO Center= -2.9D-01, 3.8D-01, -4.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.382877 1 C py 101 13.560445 4 C s
266 -10.747988 11 N s 74 8.084829 3 C py
295 -7.769913 12 N s 132 6.797551 5 C py
160 -5.907864 6 C px 237 -5.559942 10 C s
103 -4.591645 4 C py 441 -4.376616 19 O s
Vector 107 Occ=0.000000D+00 E= 1.726261D-01
MO Center= 7.1D-01, 9.0D-02, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.318612 18 O s 266 6.559530 11 N s
46 -6.060656 2 C pz 208 -5.921198 9 N s
353 -5.251317 14 N s 103 -5.047097 4 C py
355 4.548639 14 N py 237 -4.132524 10 C s
538 -4.146640 23 O s 188 3.741285 8 H s
Vector 108 Occ=0.000000D+00 E= 1.754926D-01
MO Center= -6.4D-01, 4.1D-02, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.897424 6 C px 208 11.749100 9 N s
353 -10.712111 14 N s 17 -6.371316 1 C pz
16 -5.790302 1 C py 15 -4.971679 1 C px
266 -4.533061 11 N s 101 -4.205814 4 C s
46 4.115628 2 C pz 75 -4.030024 3 C pz
Vector 109 Occ=0.000000D+00 E= 1.794068D-01
MO Center= -2.0D-01, -1.3D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.464782 11 N s 103 -10.278463 4 C py
295 8.552429 12 N s 162 -8.150699 6 C pz
17 7.198399 1 C pz 45 -6.253890 2 C py
74 5.643494 3 C py 208 -5.626661 9 N s
44 5.549701 2 C px 16 -5.059328 1 C py
Vector 110 Occ=0.000000D+00 E= 1.818818D-01
MO Center= -5.0D-01, -5.7D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.069740 12 N s 16 14.877343 1 C py
44 12.822326 2 C px 101 12.860566 4 C s
266 -9.993967 11 N s 46 -9.048407 2 C pz
538 -7.898833 23 O s 45 -7.697622 2 C py
159 -7.533332 6 C s 43 -7.369988 2 C s
Vector 111 Occ=0.000000D+00 E= 1.861659D-01
MO Center= -4.8D-01, -6.7D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.087784 12 N s 44 12.313169 2 C px
208 10.685909 9 N s 15 -9.657029 1 C px
160 8.973096 6 C px 17 -5.958597 1 C pz
567 -4.709014 24 O s 237 -4.655568 10 C s
355 4.612940 14 N py 16 -4.575847 1 C py
Vector 112 Occ=0.000000D+00 E= 1.871149D-01
MO Center= 6.0D-02, -8.4D-01, -3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.243512 14 N s 160 -11.156192 6 C px
162 9.632875 6 C pz 295 -7.543333 12 N s
161 -7.483384 6 C py 17 -7.410176 1 C pz
132 7.243207 5 C py 103 -6.680561 4 C py
74 5.794646 3 C py 441 -5.759207 19 O s
Vector 113 Occ=0.000000D+00 E= 1.954250D-01
MO Center= -3.3D-01, 4.8D-01, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.309812 10 C s 266 14.792333 11 N s
101 -13.943559 4 C s 16 -13.551052 1 C py
208 -10.243407 9 N s 160 6.224463 6 C px
132 -5.848091 5 C py 162 -5.348818 6 C pz
268 -5.258272 11 N py 43 4.619560 2 C s
Vector 114 Occ=0.000000D+00 E= 2.089832D-01
MO Center= 1.0D+00, -5.0D-02, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.232156 14 N s 160 -9.852471 6 C px
266 9.853580 11 N s 101 -8.461418 4 C s
16 -8.245211 1 C py 412 -7.046431 18 O s
355 -5.739765 14 N py 15 5.339687 1 C px
44 -4.806895 2 C px 72 -4.762645 3 C s
Vector 115 Occ=0.000000D+00 E= 2.101394D-01
MO Center= 1.2D-01, -1.1D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.048808 1 C py 101 15.364223 4 C s
295 -12.059066 12 N s 208 -9.387595 9 N s
237 -8.962815 10 C s 353 -7.903736 14 N s
132 6.749925 5 C py 72 5.888375 3 C s
268 5.606861 11 N py 14 5.515526 1 C s
Vector 116 Occ=0.000000D+00 E= 2.141652D-01
MO Center= -2.2D-01, -3.4D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.399125 1 C py 101 10.989230 4 C s
44 7.835049 2 C px 353 -7.186441 14 N s
17 -5.995131 1 C pz 266 -5.776626 11 N s
132 5.199941 5 C py 160 5.151869 6 C px
295 5.077232 12 N s 208 -4.490388 9 N s
Vector 117 Occ=0.000000D+00 E= 2.203116D-01
MO Center= 7.2D-01, -4.7D-01, 5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.808440 2 C px 295 8.623248 12 N s
46 -7.664571 2 C pz 17 7.105738 1 C pz
131 5.925325 5 C px 188 -5.740868 8 H s
15 -5.134201 1 C px 159 -4.577142 6 C s
45 -4.492092 2 C py 16 3.928424 1 C py
Vector 118 Occ=0.000000D+00 E= 2.234176D-01
MO Center= -2.4D-01, -3.7D-01, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.273539 1 C py 101 9.108252 4 C s
237 -6.434326 10 C s 353 6.133206 14 N s
160 -6.102218 6 C px 538 -6.050309 23 O s
74 5.244279 3 C py 297 5.268909 12 N py
295 5.237794 12 N s 266 -4.812965 11 N s
Vector 119 Occ=0.000000D+00 E= 2.290199D-01
MO Center= -3.3D-01, -7.0D-01, 3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.484384 1 C py 15 -10.834693 1 C px
101 10.652222 4 C s 44 9.840999 2 C px
17 -9.208063 1 C pz 160 8.749351 6 C px
266 -7.938159 11 N s 46 6.410483 2 C pz
159 -5.998281 6 C s 237 -5.982349 10 C s
Vector 120 Occ=0.000000D+00 E= 2.315652D-01
MO Center= -2.4D-01, 6.4D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.540760 14 N s 17 -10.043892 1 C pz
162 7.278306 6 C pz 266 -6.972160 11 N s
46 6.312466 2 C pz 160 -6.317510 6 C px
295 5.829806 12 N s 43 -5.332314 2 C s
161 -5.293790 6 C py 237 5.274949 10 C s
Vector 121 Occ=0.000000D+00 E= 2.401819D-01
MO Center= -1.2D-01, 1.6D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.747506 6 C px 16 -11.863533 1 C py
101 -9.310026 4 C s 353 -8.501553 14 N s
15 -8.145623 1 C px 131 -7.067169 5 C px
43 6.262555 2 C s 295 -4.155879 12 N s
161 4.053131 6 C py 266 3.637226 11 N s
Vector 122 Occ=0.000000D+00 E= 2.436287D-01
MO Center= -6.7D-01, -1.3D+00, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.733978 1 C py 237 -9.971413 10 C s
45 8.585839 2 C py 101 8.373456 4 C s
103 7.998840 4 C py 208 -6.006008 9 N s
132 5.710163 5 C py 74 -4.740941 3 C py
297 -4.746681 12 N py 43 -3.130378 2 C s
Vector 123 Occ=0.000000D+00 E= 2.484214D-01
MO Center= -1.1D+00, 2.6D-01, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.378291 1 C px 44 -7.830172 2 C px
160 -6.473551 6 C px 296 5.705811 12 N px
538 -4.664519 23 O s 567 4.347757 24 O s
161 4.003433 6 C py 73 3.717161 3 C px
354 3.730855 14 N px 297 3.680009 12 N py
Vector 124 Occ=0.000000D+00 E= 2.519194D-01
MO Center= -5.0D-01, -4.7D-01, -7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.397727 1 C py 101 12.182275 4 C s
44 8.868399 2 C px 295 8.455480 12 N s
17 -8.253454 1 C pz 162 7.944738 6 C pz
74 7.758022 3 C py 45 -7.577019 2 C py
131 6.754437 5 C px 297 6.574467 12 N py
Vector 125 Occ=0.000000D+00 E= 2.582994D-01
MO Center= 6.3D-01, -9.5D-02, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.029388 10 C s 266 -11.616135 11 N s
132 6.384399 5 C py 17 5.451087 1 C pz
161 -5.109440 6 C py 188 4.781712 8 H s
159 -4.647535 6 C s 210 -4.361849 9 N py
43 -4.182528 2 C s 162 -4.133525 6 C pz
Vector 126 Occ=0.000000D+00 E= 2.598101D-01
MO Center= -1.8D-01, -8.5D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.333801 1 C py 101 24.216536 4 C s
208 -16.471720 9 N s 160 -13.117127 6 C px
17 12.778482 1 C pz 74 12.298525 3 C py
15 11.531756 1 C px 131 10.883550 5 C px
132 10.833970 5 C py 266 -10.659173 11 N s
Vector 127 Occ=0.000000D+00 E= 2.626463D-01
MO Center= -3.8D-01, 5.8D-02, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 18.521557 10 C s 16 -17.055533 1 C py
101 -15.206696 4 C s 266 9.503640 11 N s
295 8.946670 12 N s 132 -6.618293 5 C py
45 -5.614429 2 C py 14 -5.242844 1 C s
72 -5.116849 3 C s 103 -4.227387 4 C py
Vector 128 Occ=0.000000D+00 E= 2.708146D-01
MO Center= 9.7D-02, 4.4D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.562993 9 N s 16 -11.981605 1 C py
17 -9.666417 1 C pz 44 -9.217610 2 C px
46 8.555144 2 C pz 101 -7.675487 4 C s
295 -6.303966 12 N s 162 5.952186 6 C pz
132 -5.479027 5 C py 15 5.077041 1 C px
Vector 129 Occ=0.000000D+00 E= 2.772614D-01
MO Center= -7.8D-04, -3.1D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.860080 9 N s 17 12.722060 1 C pz
162 -9.645181 6 C pz 46 -9.220039 2 C pz
266 -7.350100 11 N s 233 -7.036196 10 C s
15 6.788685 1 C px 237 -5.344756 10 C s
131 5.039835 5 C px 353 -5.014561 14 N s
Vector 130 Occ=0.000000D+00 E= 2.789768D-01
MO Center= -2.7D-01, -8.4D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 11.607711 1 C pz 237 -8.466169 10 C s
46 -7.056260 2 C pz 162 -6.494323 6 C pz
104 -5.038310 4 C pz 233 -4.942772 10 C s
211 -4.899984 9 N pz 132 -4.805294 5 C py
295 4.798167 12 N s 161 4.659986 6 C py
Vector 131 Occ=0.000000D+00 E= 2.850400D-01
MO Center= 1.0D-01, -3.3D-02, -6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.800238 9 N s 16 -20.483553 1 C py
101 -17.505397 4 C s 15 -14.600864 1 C px
353 14.481247 14 N s 161 -12.268427 6 C py
131 -7.647832 5 C px 355 7.566255 14 N py
103 -7.373437 4 C py 295 -6.717779 12 N s
Vector 132 Occ=0.000000D+00 E= 2.905311D-01
MO Center= 6.4D-01, -2.4D-01, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.420231 14 N s 161 -8.418551 6 C py
441 -7.439365 19 O s 355 6.856249 14 N py
44 -5.766454 2 C px 237 5.579562 10 C s
162 5.414995 6 C pz 14 -5.285907 1 C s
73 5.309964 3 C px 268 -5.131450 11 N py
Vector 133 Occ=0.000000D+00 E= 2.940763D-01
MO Center= -3.4D-01, -1.8D+00, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 13.090728 3 C px 131 11.283407 5 C px
15 8.806169 1 C px 102 -8.238585 4 C px
266 6.591712 11 N s 178 6.340694 7 H s
188 -6.241018 8 H s 160 -6.122972 6 C px
353 -6.089656 14 N s 44 -5.476273 2 C px
Vector 134 Occ=0.000000D+00 E= 2.974831D-01
MO Center= -1.2D+00, -5.1D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.213378 1 C py 295 12.622268 12 N s
101 11.271364 4 C s 15 10.269493 1 C px
43 -9.279883 2 C s 266 -9.125058 11 N s
160 -7.416532 6 C px 132 6.564862 5 C py
74 5.545676 3 C py 237 -5.186366 10 C s
Vector 135 Occ=0.000000D+00 E= 2.980087D-01
MO Center= 3.0D-02, -3.8D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.312265 9 N s 16 -12.683442 1 C py
131 -9.473191 5 C px 101 -8.110665 4 C s
160 7.878069 6 C px 103 -6.140922 4 C py
188 5.251269 8 H s 324 -5.071639 13 O s
130 -4.936950 5 C s 45 -4.767290 2 C py
Vector 136 Occ=0.000000D+00 E= 3.022644D-01
MO Center= 7.2D-01, -5.4D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.007674 14 N s 15 -6.548470 1 C px
208 -5.312574 9 N s 355 -5.282102 14 N py
44 5.043471 2 C px 412 -4.899842 18 O s
10 4.043628 1 C s 354 -3.951916 14 N px
160 3.851349 6 C px 266 3.525674 11 N s
Vector 137 Occ=0.000000D+00 E= 3.128848D-01
MO Center= 6.2D-01, 1.0D+00, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.945811 9 N s 266 -16.650419 11 N s
237 -7.727422 10 C s 269 6.051840 11 N pz
268 5.199213 11 N py 44 -4.984217 2 C px
15 4.418852 1 C px 211 3.982980 9 N pz
412 -3.869093 18 O s 295 3.713615 12 N s
Vector 138 Occ=0.000000D+00 E= 3.140315D-01
MO Center= 2.9D-01, -6.3D-02, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.865469 1 C py 208 -11.741157 9 N s
101 10.976241 4 C s 353 10.725336 14 N s
45 -7.212643 2 C py 74 7.117198 3 C py
43 -6.895719 2 C s 160 -6.682519 6 C px
159 -5.972966 6 C s 324 -5.525436 13 O s
Vector 139 Occ=0.000000D+00 E= 3.150323D-01
MO Center= -9.7D-01, -2.5D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.686642 12 N s 15 11.910196 1 C px
16 9.879757 1 C py 296 9.559962 12 N px
101 7.211434 4 C s 160 -6.658891 6 C px
44 -6.460327 2 C px 43 -6.389122 2 C s
73 5.946206 3 C px 39 -5.735001 2 C s
Vector 140 Occ=0.000000D+00 E= 3.169601D-01
MO Center= 5.9D-01, 6.6D-02, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.685638 6 C py 132 -7.183421 5 C py
210 6.842858 9 N py 208 -5.888339 9 N s
354 -4.403388 14 N px 17 4.351636 1 C pz
73 4.288438 3 C px 15 3.970418 1 C px
46 -3.881987 2 C pz 266 -3.741945 11 N s
Vector 141 Occ=0.000000D+00 E= 3.209534D-01
MO Center= -6.9D-02, 1.4D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.133056 9 N s 44 10.574145 2 C px
160 10.177706 6 C px 15 -9.974688 1 C px
266 -7.822608 11 N s 45 -7.423009 2 C py
354 -6.578543 14 N px 17 -6.193346 1 C pz
295 5.943310 12 N s 296 -5.881878 12 N px
Vector 142 Occ=0.000000D+00 E= 3.260866D-01
MO Center= 2.2D-01, 8.8D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 36.558015 11 N s 208 -21.101026 9 N s
211 -11.514784 9 N pz 161 -9.036252 6 C py
269 -8.805978 11 N pz 268 -8.142118 11 N py
101 -7.761727 4 C s 210 -5.700874 9 N py
103 -5.584232 4 C py 353 5.142536 14 N s
Vector 143 Occ=0.000000D+00 E= 3.333108D-01
MO Center= -4.1D-02, 1.1D+00, 6.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.898213 11 N s 101 -10.343294 4 C s
210 -9.248094 9 N py 211 -8.599933 9 N pz
16 -6.900059 1 C py 17 6.551121 1 C pz
132 -5.321241 5 C py 162 -5.304514 6 C pz
269 -4.930134 11 N pz 45 -4.874790 2 C py
Vector 144 Occ=0.000000D+00 E= 3.353406D-01
MO Center= -3.7D-01, 4.5D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.401759 10 C s 210 -14.931348 9 N py
101 -14.382262 4 C s 16 -12.019173 1 C py
266 9.814027 11 N s 44 -9.531055 2 C px
160 8.822893 6 C px 208 8.666198 9 N s
353 -8.429500 14 N s 10 -6.758636 1 C s
Vector 145 Occ=0.000000D+00 E= 3.409232D-01
MO Center= -3.1D-01, -4.3D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.569070 3 C py 160 -6.200194 6 C px
295 -5.471187 12 N s 268 -5.137275 11 N py
131 4.863127 5 C px 208 -4.744107 9 N s
266 4.733102 11 N s 353 -4.389621 14 N s
103 -4.299755 4 C py 441 4.290765 19 O s
Vector 146 Occ=0.000000D+00 E= 3.486468D-01
MO Center= 4.7D-01, -2.0D-01, 5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.049750 11 N s 16 -36.990757 1 C py
101 -35.445340 4 C s 160 13.564744 6 C px
159 10.571328 6 C s 43 10.365055 2 C s
14 -10.128963 1 C s 211 -9.988840 9 N pz
132 -9.168321 5 C py 297 8.646681 12 N py
Vector 147 Occ=0.000000D+00 E= 3.500665D-01
MO Center= 5.2D-03, -5.5D-01, -7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.052789 10 C s 16 -9.698470 1 C py
208 9.240552 9 N s 353 -8.954738 14 N s
441 7.268855 19 O s 15 7.196278 1 C px
44 -7.126035 2 C px 103 -6.783431 4 C py
355 -6.757602 14 N py 324 -6.218388 13 O s
Vector 148 Occ=0.000000D+00 E= 3.572067D-01
MO Center= 8.3D-01, 5.5D-03, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.556272 6 C px 16 -12.748091 1 C py
208 7.499503 9 N s 355 7.353423 14 N py
43 6.825104 2 C s 15 -6.670735 1 C px
101 -5.687961 4 C s 354 -5.347298 14 N px
269 4.925410 11 N pz 441 -4.640057 19 O s
Vector 149 Occ=0.000000D+00 E= 3.593182D-01
MO Center= -1.2D+00, -4.6D-01, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.939672 11 N s 44 13.597822 2 C px
208 -13.008435 9 N s 45 -11.456471 2 C py
353 11.309897 14 N s 16 11.083581 1 C py
159 -8.200723 6 C s 15 -7.985496 1 C px
74 6.909129 3 C py 211 -6.676394 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.656132D-01
MO Center= -2.9D-01, 1.0D+00, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 29.779219 11 N s 208 -22.737688 9 N s
211 -12.295710 9 N pz 295 11.585641 12 N s
160 -9.208620 6 C px 237 -8.690737 10 C s
268 -7.521722 11 N py 15 7.290576 1 C px
101 -6.453509 4 C s 353 5.406002 14 N s
Vector 151 Occ=0.000000D+00 E= 3.673589D-01
MO Center= 5.3D-02, 7.7D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.938359 10 C s 268 -8.880480 11 N py
210 7.969523 9 N py 266 -7.519654 11 N s
16 -7.113488 1 C py 208 6.512795 9 N s
353 -6.318197 14 N s 499 5.524801 21 O s
101 -5.022743 4 C s 269 4.893408 11 N pz
Vector 152 Occ=0.000000D+00 E= 3.697500D-01
MO Center= 5.2D-01, -9.8D-02, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.756005 11 N s 16 -20.537347 1 C py
101 -19.418065 4 C s 103 -17.037992 4 C py
45 -14.938213 2 C py 161 -13.854492 6 C py
295 12.902448 12 N s 14 -10.161261 1 C s
211 -9.972740 9 N pz 297 8.843143 12 N py
Vector 153 Occ=0.000000D+00 E= 3.775055D-01
MO Center= -1.8D-01, -5.2D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.312734 1 C py 208 -10.794566 9 N s
45 10.120825 2 C py 103 9.913560 4 C py
17 8.137879 1 C pz 295 -7.819935 12 N s
101 7.684528 4 C s 74 -6.034786 3 C py
441 5.263646 19 O s 162 -4.955102 6 C pz
Vector 154 Occ=0.000000D+00 E= 3.853142D-01
MO Center= 7.9D-02, 1.2D+00, 9.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.117346 9 N s 103 -13.410988 4 C py
16 -11.856458 1 C py 101 -9.991307 4 C s
499 -9.900590 21 O s 45 -9.064403 2 C py
269 8.447681 11 N pz 161 -7.950375 6 C py
160 -7.833744 6 C px 74 7.524623 3 C py
Vector 155 Occ=0.000000D+00 E= 3.876818D-01
MO Center= 3.9D-01, 4.1D-01, -6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 56.390741 11 N s 101 -43.048260 4 C s
16 -37.936377 1 C py 237 19.278573 10 C s
211 -16.535033 9 N pz 44 -15.533156 2 C px
14 -13.592756 1 C s 72 -13.429845 3 C s
268 -13.485169 11 N py 470 -13.438114 20 O s
Vector 156 Occ=0.000000D+00 E= 3.965873D-01
MO Center= -9.5D-01, 2.6D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 28.677230 12 N s 101 24.399595 4 C s
16 22.257451 1 C py 266 -18.890670 11 N s
160 -14.193212 6 C px 43 -13.006245 2 C s
567 -12.977554 24 O s 353 11.341510 14 N s
237 -11.137248 10 C s 211 10.179833 9 N pz
Vector 157 Occ=0.000000D+00 E= 4.039639D-01
MO Center= 5.4D-01, 7.3D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 21.336618 14 N s 16 -21.197871 1 C py
15 -15.963932 1 C px 101 -14.880137 4 C s
208 12.173602 9 N s 160 10.426406 6 C px
441 -9.163962 19 O s 355 7.338716 14 N py
470 6.932574 20 O s 131 -6.074238 5 C px
Vector 158 Occ=0.000000D+00 E= 4.055813D-01
MO Center= 3.9D-02, 3.9D-01, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.478850 1 C py 208 -23.867503 9 N s
101 20.807392 4 C s 353 16.957231 14 N s
44 16.734950 2 C px 160 -13.452316 6 C px
17 13.376784 1 C pz 46 -11.201054 2 C pz
132 10.970183 5 C py 159 -10.547179 6 C s
Vector 159 Occ=0.000000D+00 E= 4.148805D-01
MO Center= 5.5D-01, 5.5D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 22.736506 14 N s 160 -21.399462 6 C px
295 -16.355211 12 N s 266 -15.220282 11 N s
15 13.781742 1 C px 44 -13.102529 2 C px
101 12.938712 4 C s 412 -11.629838 18 O s
16 10.341099 1 C py 354 10.287233 14 N px
Vector 160 Occ=0.000000D+00 E= 4.178771D-01
MO Center= -1.3D-01, 2.2D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 34.920009 9 N s 16 -32.700878 1 C py
101 -26.156168 4 C s 295 17.884737 12 N s
237 13.806343 10 C s 353 13.714255 14 N s
269 11.012861 11 N pz 132 -10.000826 5 C py
14 -9.295737 1 C s 72 -9.203643 3 C s
Vector 161 Occ=0.000000D+00 E= 4.274613D-01
MO Center= 2.1D-02, -4.3D-03, 2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.610672 11 N s 353 -16.985581 14 N s
208 -12.404053 9 N s 17 11.672842 1 C pz
211 -11.036443 9 N pz 160 9.604862 6 C px
441 9.119187 19 O s 161 9.058628 6 C py
162 -8.463010 6 C pz 46 -7.561464 2 C pz
Vector 162 Occ=0.000000D+00 E= 4.400976D-01
MO Center= -4.1D-01, -9.1D-02, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.455971 6 C px 15 -9.596895 1 C px
266 -9.063473 11 N s 237 7.940175 10 C s
208 7.809381 9 N s 44 6.833497 2 C px
68 -6.359457 3 C s 45 -6.128289 2 C py
210 -5.809225 9 N py 16 -5.676759 1 C py
Vector 163 Occ=0.000000D+00 E= 4.457200D-01
MO Center= 1.6D-01, 5.5D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 12.586849 20 O s 266 10.992029 11 N s
237 -9.698440 10 C s 499 -8.863781 21 O s
16 -8.502253 1 C py 101 -8.222034 4 C s
155 6.884292 6 C s 268 6.129075 11 N py
441 6.044195 19 O s 39 6.007532 2 C s
Vector 164 Occ=0.000000D+00 E= 4.490914D-01
MO Center= -2.1D-01, 9.5D-02, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.506662 11 N s 101 -15.101877 4 C s
44 -12.998246 2 C px 470 -11.778090 20 O s
74 -9.811208 3 C py 16 -9.704664 1 C py
17 -9.665581 1 C pz 46 8.613491 2 C pz
160 -8.473515 6 C px 15 7.619330 1 C px
Vector 165 Occ=0.000000D+00 E= 4.572346D-01
MO Center= -3.7D-01, -7.1D-01, 7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.019347 1 C py 101 16.487169 4 C s
208 -10.730433 9 N s 538 -7.886215 23 O s
74 7.128073 3 C py 266 -5.851814 11 N s
441 5.835957 19 O s 72 5.726225 3 C s
132 5.323488 5 C py 237 -5.053463 10 C s
Vector 166 Occ=0.000000D+00 E= 4.618711D-01
MO Center= -1.9D-01, -6.2D-01, -6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.235672 12 N s 441 -10.129822 19 O s
538 -9.895591 23 O s 266 9.784088 11 N s
10 -9.134831 1 C s 353 8.742464 14 N s
68 -7.856685 3 C s 45 -7.716198 2 C py
44 7.152889 2 C px 210 -7.134264 9 N py
Vector 167 Occ=0.000000D+00 E= 4.675351D-01
MO Center= -1.1D+00, -1.5D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 17.850693 23 O s 295 -12.554244 12 N s
297 -9.429412 12 N py 567 -9.109646 24 O s
160 -8.360452 6 C px 45 7.580777 2 C py
298 -6.747140 12 N pz 44 -6.112302 2 C px
16 5.343298 1 C py 15 5.174600 1 C px
Vector 168 Occ=0.000000D+00 E= 4.740687D-01
MO Center= 4.6D-01, 7.6D-02, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.090991 14 N s 210 12.752785 9 N py
441 -12.075421 19 O s 160 -11.698844 6 C px
16 9.203261 1 C py 101 8.461931 4 C s
39 7.858316 2 C s 295 -7.485230 12 N s
268 -6.416965 11 N py 266 -6.363419 11 N s
Vector 169 Occ=0.000000D+00 E= 4.806655D-01
MO Center= 2.6D-01, -2.5D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.877262 19 O s 412 -11.682357 18 O s
470 -10.600601 20 O s 16 10.230204 1 C py
208 -10.151722 9 N s 266 9.629289 11 N s
268 -9.221321 11 N py 567 -9.163138 24 O s
295 8.978246 12 N s 355 -8.546534 14 N py
Vector 170 Occ=0.000000D+00 E= 4.837441D-01
MO Center= -2.0D-01, -4.8D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.252898 11 N s 567 14.214681 24 O s
44 -11.844184 2 C px 412 -11.793668 18 O s
160 -11.293209 6 C px 101 -10.931734 4 C s
538 -10.779913 23 O s 15 10.392053 1 C px
296 10.333903 12 N px 297 10.313635 12 N py
Vector 171 Occ=0.000000D+00 E= 4.932537D-01
MO Center= -2.8D-01, 6.4D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.663706 11 N s 16 -23.337057 1 C py
101 -21.884570 4 C s 499 -17.231340 21 O s
268 11.685726 11 N py 538 10.958229 23 O s
470 10.153084 20 O s 155 -9.089571 6 C s
210 -9.127124 9 N py 237 8.812651 10 C s
Vector 172 Occ=0.000000D+00 E= 5.010039D-01
MO Center= -5.9D-01, -1.6D-01, -9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 14.125211 24 O s 295 -12.416829 12 N s
44 -10.084686 2 C px 266 8.373462 11 N s
499 -8.364374 21 O s 101 -8.004749 4 C s
237 7.980135 10 C s 296 7.827168 12 N px
353 7.538151 14 N s 16 -7.457622 1 C py
center of mass
--------------
x = -0.06424929 y = -0.02507313 z = 0.04338339
moments of inertia (a.u.)
------------------
4056.871184210496 -182.292736256733 552.781038340516
-182.292736256733 3678.614952309623 -535.664936515285
552.781038340516 -535.664936515285 6184.032719542192
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.206715 4.902170 4.902170 -10.011056
1 0 1 0 -2.212186 1.402363 1.402363 -5.016912
1 0 0 1 -1.619257 -1.094458 -1.094458 0.569658
2 2 0 0 -88.997530 -780.457577 -780.457577 1471.917623
2 1 1 0 -5.549573 -44.676639 -44.676639 83.803704
2 1 0 1 0.792358 139.199875 139.199875 -277.607392
2 0 2 0 -68.242293 -903.476048 -903.476048 1738.709804
2 0 1 1 -3.705224 -130.562580 -130.562580 257.419935
2 0 0 2 -79.118816 -240.459727 -240.459727 401.800638
Line search:
step= 1.00 grad=-1.7D-04 hess= 7.2D-05 energy= -1015.931594 mode=downhill
new step= 1.18 predicted energy= -1015.931596
--------
Step 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.08211739 0.06363652 -0.15589080
2 C 6.0000 -1.28581656 -0.60250641 0.12205864
3 C 6.0000 -1.42237327 -1.97542945 0.02918424
4 C 6.0000 -0.32019209 -2.75160868 -0.30943692
5 C 6.0000 0.89715778 -2.13734954 -0.57982841
6 C 6.0000 0.98526254 -0.75721407 -0.52942450
7 H 1.0000 -2.37177991 -2.44081299 0.23892305
8 H 1.0000 1.77571332 -2.71129246 -0.83770938
9 N 7.0000 0.05365078 1.46784197 -0.09428047
10 C 6.0000 -0.41189241 2.38592656 -1.12784346
11 N 7.0000 0.49671245 2.00551077 1.09673580
12 N 7.0000 -2.49919470 0.14348607 0.54165328
13 O 8.0000 -0.49842131 -4.09526535 -0.36377062
14 N 7.0000 2.29410683 -0.17725494 -0.90519624
15 H 1.0000 -1.21707464 3.01011597 -0.74729524
16 H 1.0000 -0.77438517 1.78249389 -1.95423684
17 H 1.0000 0.40922557 3.00729646 -1.47419784
18 O 8.0000 3.28779534 -0.78407387 -0.53558344
19 O 8.0000 2.28844582 0.83681224 -1.58566462
20 O 8.0000 0.83130137 1.21168345 1.96863510
21 O 8.0000 0.52786619 3.22342694 1.16295582
22 H 1.0000 0.32541717 -4.54286215 -0.58247307
23 O 8.0000 -2.35132910 1.19900229 1.13410491
24 O 8.0000 -3.57617864 -0.36676686 0.26851738
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.1193336217
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.8264750254 -5.0393207535 0.3814718172
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.34061E-07
Largest S eigenvalue : 5.93592E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.34D-07 5.16D-07 5.59D-07 2.05D-06 4.00D-06 5.94D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 6225.4
Time prior to 1st pass: 6225.4
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9315369360 -2.44D+03 8.97D-05 3.62D-04 6250.7
d= 0,ls=0.0,diis 2 -1015.9315949829 -5.80D-05 1.09D-05 7.45D-06 6272.2
d= 0,ls=0.0,diis 3 -1015.9315936658 1.32D-06 6.98D-06 2.57D-05 6293.9
d= 0,ls=0.0,diis 4 -1015.9315959718 -2.31D-06 2.49D-06 2.74D-06 6315.5
d= 0,ls=0.0,diis 5 -1015.9315961755 -2.04D-07 9.94D-07 5.43D-07 6337.2
Total DFT energy = -1015.931596175458
One electron energy = -4216.400038359277
Coulomb energy = 1904.216504614962
Exchange-Corr. energy = -127.867396052808
Nuclear repulsion energy = 1424.119333621666
Numeric. integr. density = 131.999961527105
Total iterative time = 111.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023653D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452890 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274500D+00
MO Center= 2.4D+00, -5.2D-02, -9.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.383653 14 N s 404 0.261323 18 O s
433 0.262162 19 O s 349 0.171822 14 N s
437 0.152877 19 O s 408 0.151205 18 O s
Vector 20 Occ=2.000000D+00 E=-1.273186D+00
MO Center= -2.6D+00, 2.9D-01, 5.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.383726 12 N s 530 0.263583 23 O s
559 0.259083 24 O s 291 0.165015 12 N s
534 0.155577 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262053D+00
MO Center= 5.2D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401564 11 N s 491 0.249102 21 O s
462 0.239474 20 O s
Vector 22 Occ=2.000000D+00 E=-1.128814D+00
MO Center= -3.4D-01, -3.9D+00, -3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505040 13 O s 320 0.349639 13 O s
312 -0.171467 13 O s
Vector 23 Occ=2.000000D+00 E=-1.102237D+00
MO Center= 2.6D+00, -5.2D-02, -9.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.355818 18 O s 433 -0.355558 19 O s
408 0.243931 18 O s 437 -0.244447 19 O s
347 -0.158922 14 N py
Vector 24 Occ=2.000000D+00 E=-1.099941D+00
MO Center= -2.8D+00, 3.0D-01, 6.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.355956 24 O s 530 -0.352611 23 O s
534 -0.250711 23 O s 563 0.248902 24 O s
289 -0.154237 12 N py
Vector 25 Occ=2.000000D+00 E=-1.079923D+00
MO Center= 6.0D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350954 21 O s 462 -0.346778 20 O s
466 -0.256865 20 O s 495 0.254501 21 O s
260 0.202242 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016326D+00
MO Center= 9.1D-02, 1.2D+00, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.400912 9 N s 204 0.247116 9 N s
6 0.178203 1 C s
Vector 27 Occ=2.000000D+00 E=-9.419097D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220818 6 C s 35 0.212586 2 C s
122 0.185298 5 C s 64 0.179736 3 C s
200 -0.154642 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768748D-01
MO Center= -1.6D-01, -7.5D-01, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263191 2 C s 151 -0.256242 6 C s
353 0.166186 14 N s 64 0.165130 3 C s
295 -0.159861 12 N s 122 -0.155986 5 C s
Vector 29 Occ=2.000000D+00 E=-8.353836D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278526 4 C s 6 -0.180102 1 C s
122 0.172425 5 C s 64 0.170085 3 C s
Vector 30 Occ=2.000000D+00 E=-7.744506D-01
MO Center= -5.8D-03, 1.1D+00, -5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.204901 10 C s 258 -0.196662 11 N s
6 0.168677 1 C s
Vector 31 Occ=2.000000D+00 E=-7.707041D-01
MO Center= -2.5D-01, 9.9D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.306040 10 C s 6 -0.195193 1 C s
10 -0.158108 1 C s
Vector 32 Occ=2.000000D+00 E=-7.565868D-01
MO Center= 2.9D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281191 5 C s 64 -0.260812 3 C s
345 -0.159792 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990702D-01
MO Center= -4.3D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217841 4 C s 318 0.154667 13 O py
Vector 34 Occ=2.000000D+00 E=-6.494945D-01
MO Center= -2.2D-01, -6.1D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.154185 12 N s
Vector 35 Occ=2.000000D+00 E=-6.388141D-01
MO Center= 2.4D-01, -2.9D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.217906 14 N s 408 -0.169440 18 O s
437 -0.167582 19 O s 404 -0.164754 18 O s
433 -0.161360 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186307D-01
MO Center= 3.2D-02, -9.7D-01, -3.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.151846 19 O s
Vector 37 Occ=2.000000D+00 E=-5.974902D-01
MO Center= -3.0D-01, -3.6D-01, -7.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.234228 9 N s 534 -0.176014 23 O s
16 -0.153826 1 C py 530 -0.152338 23 O s
Vector 38 Occ=2.000000D+00 E=-5.864519D-01
MO Center= 5.6D-01, 1.4D+00, 9.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.299047 9 N s 466 -0.255240 20 O s
462 -0.235314 20 O s 258 0.231107 11 N s
495 -0.224457 21 O s 491 -0.201671 21 O s
266 -0.172333 11 N s 262 0.155107 11 N s
Vector 39 Occ=2.000000D+00 E=-5.799582D-01
MO Center= 2.9D-02, 5.9D-02, 5.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.203579 9 N s 353 0.162991 14 N s
Vector 40 Occ=2.000000D+00 E=-5.735278D-01
MO Center= -9.4D-01, -2.7D-01, 7.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.221788 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.669782D-01
MO Center= 2.6D-01, 1.3D+00, 7.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.267284 11 N px 255 0.176148 11 N px
263 0.164535 11 N px
Vector 42 Occ=2.000000D+00 E=-5.642364D-01
MO Center= 1.7D+00, -1.1D-01, -6.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.243533 14 N pz 435 0.168552 19 O py
437 0.164724 19 O s 344 0.160211 14 N pz
408 -0.160971 18 O s
Vector 43 Occ=2.000000D+00 E=-5.583280D-01
MO Center= -1.8D+00, -7.2D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237401 24 O s 559 0.200000 24 O s
288 0.182442 12 N px 560 -0.166821 24 O px
Vector 44 Occ=2.000000D+00 E=-5.549431D-01
MO Center= -6.4D-02, 1.7D+00, 5.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.179883 21 O s 491 0.151801 21 O s
260 -0.150947 11 N py
Vector 45 Occ=2.000000D+00 E=-5.495736D-01
MO Center= 9.1D-01, -8.7D-02, -4.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.201612 14 N py 437 -0.187575 19 O s
408 0.161730 18 O s
Vector 46 Occ=2.000000D+00 E=-5.317441D-01
MO Center= 2.9D-02, -3.6D-01, 6.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.159730 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158016D-01
MO Center= -2.1D-01, 6.0D-01, 6.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.172443 20 O s 495 -0.169927 21 O s
260 0.155874 11 N py
Vector 48 Occ=2.000000D+00 E=-4.866548D-01
MO Center= -5.5D-01, -2.4D-01, -2.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.157730 3 C py
Vector 49 Occ=2.000000D+00 E=-4.803581D-01
MO Center= -3.1D-01, -2.5D+00, -3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.236088 13 O pz 101 -0.214042 4 C s
16 -0.208042 1 C py 323 0.204876 13 O pz
96 0.203224 4 C pz 266 0.186459 11 N s
315 0.160925 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.719234D-01
MO Center= -6.6D-02, -9.4D-01, -3.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.139792 3 C px 230 0.136811 10 C px
186 0.128418 8 H s
Vector 51 Occ=2.000000D+00 E=-4.575984D-01
MO Center= -2.9D-01, 1.1D+00, -7.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.202659 10 C px 370 -0.160108 15 H s
Vector 52 Occ=2.000000D+00 E=-4.450603D-01
MO Center= -3.6D-01, 1.8D+00, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.225546 10 C py 380 -0.220632 16 H s
266 0.191860 11 N s 227 0.161435 10 C py
101 -0.154501 4 C s 235 0.152015 10 C py
379 -0.151904 16 H s
Vector 53 Occ=2.000000D+00 E=-4.360533D-01
MO Center= -4.1D-01, -3.2D+00, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.257962 13 O px 320 -0.221668 13 O s
321 0.202718 13 O px 313 0.180756 13 O px
94 -0.167316 4 C px 98 -0.161598 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148378D-01
MO Center= -2.0D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.247799 11 N s 319 -0.228257 13 O pz
101 -0.208698 4 C s 323 -0.203295 13 O pz
16 -0.193311 1 C py 9 0.161325 1 C pz
154 0.156157 6 C pz 315 -0.155907 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.608985D-01
MO Center= 1.7D-01, -5.9D-01, -2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.200620 18 O py 410 0.182829 18 O py
561 0.166945 24 O py 405 0.161411 18 O px
565 0.152780 24 O py
Vector 56 Occ=2.000000D+00 E=-3.572368D-01
MO Center= 2.1D+00, 1.8D-01, -8.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.324796 1 C py 436 0.244003 19 O pz
101 0.237462 4 C s 407 -0.229590 18 O pz
440 0.225651 19 O pz 160 -0.209249 6 C px
411 -0.204928 18 O pz 208 -0.176374 9 N s
155 -0.169007 6 C s 432 0.168268 19 O pz
Vector 57 Occ=2.000000D+00 E=-3.556424D-01
MO Center= -1.7D+00, 5.1D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.221929 23 O pz 531 -0.211691 23 O px
537 0.206511 23 O pz 535 -0.199358 23 O px
529 0.153802 23 O pz
Vector 58 Occ=2.000000D+00 E=-3.523312D-01
MO Center= -1.2D+00, 3.1D-01, 8.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.231995 12 N s 562 0.208525 24 O pz
434 0.197801 19 O px 566 0.191436 24 O pz
44 0.187629 2 C px 438 0.183818 19 O px
45 -0.169978 2 C py 353 0.165283 14 N s
533 -0.164728 23 O pz
Vector 59 Occ=2.000000D+00 E=-3.507382D-01
MO Center= 6.3D-01, 2.6D-01, -4.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.217721 19 O px 438 0.202971 19 O px
160 -0.170248 6 C px 430 0.152492 19 O px
Vector 60 Occ=2.000000D+00 E=-3.439507D-01
MO Center= 5.0D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.405792 9 N s 494 0.273798 21 O pz
498 0.249379 21 O pz 16 -0.234321 1 C py
465 0.209951 20 O pz 101 -0.198968 4 C s
490 0.191989 21 O pz 469 0.181567 20 O pz
461 0.150581 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361069D-01
MO Center= -5.9D-01, -3.7D-02, 9.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.227481 24 O py 565 0.205345 24 O py
531 0.182251 23 O px 535 0.170707 23 O px
406 -0.169464 18 O py 557 0.158387 24 O py
410 -0.150885 18 O py
Vector 62 Occ=2.000000D+00 E=-3.273777D-01
MO Center= 4.1D-01, 2.1D+00, 1.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.281292 20 O px 492 -0.277997 21 O px
467 0.254981 20 O px 496 -0.251699 21 O px
459 0.193661 20 O px 488 -0.191309 21 O px
101 -0.155191 4 C s
Vector 63 Occ=2.000000D+00 E=-3.212523D-01
MO Center= 1.1D-01, -6.3D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.163305 19 O px 208 0.159805 9 N s
438 0.157190 19 O px 125 -0.154249 5 C pz
38 0.153134 2 C pz 266 -0.150092 11 N s
Vector 64 Occ=2.000000D+00 E=-3.176396D-01
MO Center= 3.4D-01, 7.1D-01, 9.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.233819 20 O py 266 -0.210347 11 N s
468 0.209133 20 O py 494 -0.206970 21 O pz
498 -0.194110 21 O pz 10 0.187430 1 C s
460 0.164188 20 O py 208 0.156407 9 N s
469 0.151136 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.971805D-01
MO Center= 6.0D-02, 1.2D+00, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.298476 9 N px 205 0.292941 9 N px
197 0.201003 9 N px 11 -0.154240 1 C px
Vector 66 Occ=2.000000D+00 E=-2.916412D-01
MO Center= 3.6D-02, -2.5D-01, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.171226 1 C pz 319 0.164356 13 O pz
323 0.157492 13 O pz 494 -0.150121 21 O pz
Vector 67 Occ=0.000000D+00 E=-1.333637D-01
MO Center= -8.0D-01, -5.4D-01, -1.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.256478 1 C py 294 -0.214873 12 N pz
129 -0.195145 5 C pz 101 0.193675 4 C s
290 -0.190490 12 N pz 71 0.185928 3 C pz
266 -0.181991 11 N s 537 0.174511 23 O pz
566 0.167268 24 O pz 133 -0.163955 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.258786D-01
MO Center= 6.6D-01, -9.3D-02, -4.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.259712 1 C py 101 0.250201 4 C s
266 -0.244862 11 N s 352 -0.240915 14 N pz
13 0.226947 1 C pz 348 -0.210271 14 N pz
411 0.188482 18 O pz 440 0.176612 19 O pz
294 -0.169939 12 N pz 407 0.166294 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.564220D-02
MO Center= 4.7D-01, 1.1D+00, 7.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.473779 14 N s 263 0.369089 11 N px
259 0.312622 11 N px 17 0.268519 1 C pz
496 -0.225986 21 O px 467 -0.217639 20 O px
255 0.209506 11 N px 492 -0.193302 21 O px
295 -0.191697 12 N s 100 0.188570 4 C pz
Vector 70 Occ=0.000000D+00 E=-6.012060D-02
MO Center= 3.5D-01, -2.3D-01, 2.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.321343 1 C py 100 -0.299092 4 C pz
160 -0.298394 6 C px 17 -0.287808 1 C pz
162 0.278099 6 C pz 266 0.271971 11 N s
208 -0.241024 9 N s 158 0.227554 6 C pz
237 -0.219271 10 C s 44 -0.216060 2 C px
Vector 71 Occ=0.000000D+00 E=-5.454411D-02
MO Center= -6.8D-01, -8.5D-01, -8.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.474111 5 C pz 162 -0.455959 6 C pz
42 0.342653 2 C pz 46 0.339394 2 C pz
129 0.273774 5 C pz 158 -0.243021 6 C pz
353 -0.244130 14 N s 294 -0.232932 12 N pz
38 0.226046 2 C pz 290 -0.205197 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.077473D-02
MO Center= 9.2D-01, -4.5D+00, -7.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.232482 8 H s 518 1.064951 22 H s
131 -0.885858 5 C px 101 -0.662275 4 C s
517 0.625331 22 H s 160 0.564140 6 C px
103 0.499145 4 C py 295 -0.479959 12 N s
44 -0.445857 2 C px 97 -0.428074 4 C s
Vector 73 Occ=0.000000D+00 E=-1.286371D-02
MO Center= -9.9D-01, 4.8D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.158937 10 C s 382 -2.263426 16 H s
208 -1.385115 9 N s 178 -1.286837 7 H s
233 1.140613 10 C s 353 1.105797 14 N s
73 -1.039817 3 C px 160 -0.869419 6 C px
44 0.816485 2 C px 74 -0.724239 3 C py
Vector 74 Occ=0.000000D+00 E= 1.927949D-03
MO Center= 7.7D-01, -1.8D+00, -9.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.484317 8 H s 131 -2.740502 5 C px
16 -2.387106 1 C py 73 -2.257604 3 C px
178 -2.240860 7 H s 101 -1.925566 4 C s
208 1.666408 9 N s 237 -1.608953 10 C s
15 -1.527536 1 C px 160 1.489589 6 C px
Vector 75 Occ=0.000000D+00 E= 6.098460D-03
MO Center= -2.4D+00, -2.0D+00, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.190831 7 H s 73 2.982436 3 C px
44 -1.600236 2 C px 15 1.565081 1 C px
72 -1.490241 3 C s 131 1.236149 5 C px
160 -1.114766 6 C px 74 1.099735 3 C py
101 -1.020477 4 C s 382 -1.025522 16 H s
Vector 76 Occ=0.000000D+00 E= 1.101752D-02
MO Center= 3.0D-01, 3.3D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.821610 10 C s 188 3.370203 8 H s
160 2.772556 6 C px 131 -2.740066 5 C px
353 -1.580278 14 N s 15 -1.473324 1 C px
295 -1.462240 12 N s 392 -1.454501 17 H s
372 -1.401529 15 H s 103 -1.385197 4 C py
Vector 77 Occ=0.000000D+00 E= 2.690669D-02
MO Center= 9.5D-02, 7.0D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.175720 16 H s 295 2.888900 12 N s
208 -1.964137 9 N s 17 1.939377 1 C pz
392 -1.816786 17 H s 160 -1.501856 6 C px
46 -1.433940 2 C pz 372 -1.378079 15 H s
211 -1.342777 9 N pz 269 -1.314656 11 N pz
Vector 78 Occ=0.000000D+00 E= 3.287866D-02
MO Center= -2.7D-01, 2.6D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.469204 2 C px 160 3.151803 6 C px
295 2.613826 12 N s 353 -2.590786 14 N s
392 2.439799 17 H s 45 -1.854645 2 C py
178 1.569782 7 H s 372 -1.567780 15 H s
188 -1.508244 8 H s 15 -1.201493 1 C px
Vector 79 Occ=0.000000D+00 E= 3.807687D-02
MO Center= -6.1D-01, 2.6D-01, -5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.619393 15 H s 162 1.696482 6 C pz
392 -1.597146 17 H s 133 -1.451104 5 C pz
382 -1.213473 16 H s 16 1.128968 1 C py
295 -1.063727 12 N s 46 1.022275 2 C pz
238 0.999337 10 C px 45 0.985922 2 C py
Vector 80 Occ=0.000000D+00 E= 4.946568D-02
MO Center= -3.4D-01, 1.9D-01, -6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.801793 10 C s 103 3.685219 4 C py
44 -2.985208 2 C px 132 -2.581972 5 C py
101 -2.502868 4 C s 372 -2.161276 15 H s
188 -2.103221 8 H s 16 -2.048205 1 C py
518 2.042179 22 H s 15 1.947007 1 C px
Vector 81 Occ=0.000000D+00 E= 5.682658D-02
MO Center= 4.1D-01, -2.7D+00, -8.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.619951 5 C py 160 2.469777 6 C px
103 2.352979 4 C py 518 2.338798 22 H s
188 2.217396 8 H s 178 2.141682 7 H s
15 -1.992467 1 C px 159 -1.944599 6 C s
324 1.941398 13 O s 372 1.948212 15 H s
Vector 82 Occ=0.000000D+00 E= 6.060482D-02
MO Center= 2.2D-01, -4.6D-01, -9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.272087 6 C px 16 -3.486651 1 C py
237 3.409668 10 C s 353 -3.062537 14 N s
208 2.974305 9 N s 188 -2.947373 8 H s
15 -2.539715 1 C px 392 -2.540976 17 H s
162 -2.367534 6 C pz 178 -2.029784 7 H s
Vector 83 Occ=0.000000D+00 E= 6.746911D-02
MO Center= -8.6D-01, -1.2D+00, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.314007 1 C py 295 -4.071684 12 N s
266 -3.729007 11 N s 101 3.463486 4 C s
237 -3.285796 10 C s 103 3.214817 4 C py
44 -2.749676 2 C px 46 2.608076 2 C pz
45 2.522888 2 C py 162 2.456435 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.931599D-02
MO Center= 7.7D-02, -8.0D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.632166 1 C py 295 -2.155959 12 N s
372 -2.092311 15 H s 46 1.849183 2 C pz
382 1.847553 16 H s 101 1.805547 4 C s
353 1.750027 14 N s 266 1.707647 11 N s
75 -1.690015 3 C pz 162 1.669633 6 C pz
Vector 85 Occ=0.000000D+00 E= 7.537766D-02
MO Center= 3.4D-02, -1.0D+00, -8.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.579494 5 C py 188 3.526116 8 H s
295 -2.803725 12 N s 161 -2.448854 6 C py
44 -2.376610 2 C px 392 2.346470 17 H s
382 -2.279483 16 H s 353 2.108010 14 N s
178 -2.008037 7 H s 208 -1.837976 9 N s
Vector 86 Occ=0.000000D+00 E= 8.202979D-02
MO Center= -2.6D-02, -2.3D-01, -6.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.563984 1 C py 160 -4.577866 6 C px
101 3.751998 4 C s 208 -3.631507 9 N s
103 2.647471 4 C py 132 2.355134 5 C py
73 -2.258058 3 C px 353 2.197097 14 N s
178 -2.167659 7 H s 162 2.134530 6 C pz
Vector 87 Occ=0.000000D+00 E= 8.766220D-02
MO Center= 1.5D-01, -9.1D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.077491 10 C s 16 -5.242261 1 C py
101 -4.551292 4 C s 266 2.915145 11 N s
208 -2.769568 9 N s 295 2.472842 12 N s
104 2.321881 4 C pz 17 2.033577 1 C pz
162 -1.993785 6 C pz 239 -1.966547 10 C py
Vector 88 Occ=0.000000D+00 E= 8.919923D-02
MO Center= -9.9D-01, -1.3D+00, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.518739 10 C s 353 5.331356 14 N s
295 -4.398052 12 N s 160 -3.238010 6 C px
208 -3.065015 9 N s 567 2.846388 24 O s
162 2.773276 6 C pz 131 2.702885 5 C px
133 -2.598383 5 C pz 102 -2.433563 4 C px
Vector 89 Occ=0.000000D+00 E= 9.479167D-02
MO Center= 2.9D-01, -7.8D-01, -6.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.644818 1 C py 208 -7.377752 9 N s
101 6.770028 4 C s 188 -6.795633 8 H s
103 6.006648 4 C py 266 -5.982907 11 N s
353 -5.538514 14 N s 131 5.215280 5 C px
44 4.444788 2 C px 382 -3.631189 16 H s
Vector 90 Occ=0.000000D+00 E= 9.765189D-02
MO Center= -6.8D-01, -7.8D-01, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.807193 10 C s 15 -6.979276 1 C px
16 -6.498821 1 C py 131 -5.501841 5 C px
73 -5.382963 3 C px 178 -5.038063 7 H s
101 -5.008728 4 C s 160 4.942193 6 C px
74 -4.480965 3 C py 188 4.264985 8 H s
Vector 91 Occ=0.000000D+00 E= 1.041358D-01
MO Center= -1.1D-01, -1.1D+00, -6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.147737 3 C px 131 6.137989 5 C px
178 5.053536 7 H s 188 -4.626368 8 H s
102 -3.466525 4 C px 160 -3.182638 6 C px
353 3.145416 14 N s 74 2.839160 3 C py
237 2.773153 10 C s 15 2.206143 1 C px
Vector 92 Occ=0.000000D+00 E= 1.065282D-01
MO Center= 4.2D-01, -6.5D-02, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.006466 18 O s 295 4.539190 12 N s
353 -3.412163 14 N s 266 3.044358 11 N s
354 -2.536294 14 N px 470 -2.527408 20 O s
355 2.397026 14 N py 268 -1.950480 11 N py
392 1.953706 17 H s 131 1.915897 5 C px
Vector 93 Occ=0.000000D+00 E= 1.106480D-01
MO Center= -1.0D+00, 1.5D-01, -6.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.861013 10 C s 16 7.211651 1 C py
101 6.082773 4 C s 266 -5.359095 11 N s
74 4.856697 3 C py 178 4.733416 7 H s
211 4.327735 9 N pz 73 3.884827 3 C px
103 -3.062275 4 C py 295 3.063844 12 N s
Vector 94 Occ=0.000000D+00 E= 1.145974D-01
MO Center= -5.2D-01, -7.9D-01, -1.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.684290 10 C s 101 -6.735313 4 C s
131 -5.982624 5 C px 160 6.011142 6 C px
178 5.216645 7 H s 266 5.221703 11 N s
208 -5.149689 9 N s 188 4.867992 8 H s
14 -4.796283 1 C s 72 -3.580041 3 C s
Vector 95 Occ=0.000000D+00 E= 1.171934D-01
MO Center= -2.2D-01, 4.9D-01, -6.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.377002 10 C s 295 -4.492970 12 N s
382 -3.481843 16 H s 268 2.727194 11 N py
17 2.693743 1 C pz 499 -2.677041 21 O s
103 2.660440 4 C py 131 -2.543392 5 C px
211 2.547696 9 N pz 44 -2.393191 2 C px
Vector 96 Occ=0.000000D+00 E= 1.246632D-01
MO Center= 5.2D-01, -2.0D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.416600 11 N py 470 5.156863 20 O s
353 4.396414 14 N s 15 3.788983 1 C px
499 -3.799914 21 O s 16 3.377434 1 C py
101 3.324271 4 C s 160 -3.248036 6 C px
266 -2.476380 11 N s 44 -2.415862 2 C px
Vector 97 Occ=0.000000D+00 E= 1.297350D-01
MO Center= -3.8D-01, 1.4D+00, -9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.397374 9 N s 266 -9.743721 11 N s
17 -6.156635 1 C pz 382 -6.064260 16 H s
237 -5.371151 10 C s 162 4.724916 6 C pz
372 4.721379 15 H s 211 4.499626 9 N pz
160 4.189333 6 C px 269 4.085149 11 N pz
Vector 98 Occ=0.000000D+00 E= 1.342443D-01
MO Center= 2.4D-01, 7.9D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.518527 1 C py 101 17.121435 4 C s
266 -9.993104 11 N s 160 -9.335945 6 C px
237 -9.238592 10 C s 132 5.864826 5 C py
43 -5.591944 2 C s 74 5.042777 3 C py
295 4.883697 12 N s 208 -4.594276 9 N s
Vector 99 Occ=0.000000D+00 E= 1.363886D-01
MO Center= -1.0D+00, -7.3D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.134695 2 C px 101 7.825438 4 C s
16 7.568021 1 C py 15 -7.074074 1 C px
73 -6.504963 3 C px 132 6.321957 5 C py
567 -6.310809 24 O s 266 -5.360853 11 N s
295 4.913597 12 N s 296 -4.885695 12 N px
Vector 100 Occ=0.000000D+00 E= 1.368515D-01
MO Center= -5.0D-01, 2.9D-01, -2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 9.093920 11 N s 16 -7.008717 1 C py
101 -6.604796 4 C s 162 6.379014 6 C pz
208 -5.972898 9 N s 133 -4.580018 5 C pz
238 4.542801 10 C px 392 -4.494004 17 H s
17 -4.160911 1 C pz 104 4.096573 4 C pz
Vector 101 Occ=0.000000D+00 E= 1.453215D-01
MO Center= -5.8D-01, 6.0D-01, -3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.392851 1 C py 208 -12.103632 9 N s
101 11.139560 4 C s 160 -9.921851 6 C px
353 8.820031 14 N s 237 -8.395682 10 C s
162 6.027168 6 C pz 74 5.669089 3 C py
43 -5.340731 2 C s 46 5.195965 2 C pz
Vector 102 Occ=0.000000D+00 E= 1.473755D-01
MO Center= -2.8D-01, -1.4D-01, -5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.595826 1 C py 101 11.108167 4 C s
44 8.761528 2 C px 132 7.378005 5 C py
15 -6.909918 1 C px 237 -6.932803 10 C s
102 5.515307 4 C px 159 -5.525705 6 C s
295 5.288261 12 N s 538 -5.291578 23 O s
Vector 103 Occ=0.000000D+00 E= 1.539365D-01
MO Center= -2.8D-01, -4.3D-01, -9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.570274 1 C px 131 5.070154 5 C px
160 -5.007933 6 C px 44 -4.598215 2 C px
188 -4.377200 8 H s 567 3.946567 24 O s
296 3.521262 12 N px 353 3.153612 14 N s
46 -3.088819 2 C pz 73 2.962745 3 C px
Vector 104 Occ=0.000000D+00 E= 1.557962D-01
MO Center= 5.1D-01, 2.3D-01, 9.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.995724 14 N s 237 -8.074765 10 C s
266 7.922664 11 N s 208 -7.521360 9 N s
160 -6.143913 6 C px 499 -5.323094 21 O s
470 5.256946 20 O s 103 4.348927 4 C py
268 4.040152 11 N py 269 -4.059987 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.598272D-01
MO Center= 4.5D-01, 7.7D-01, -9.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.497902 14 N s 44 -7.131435 2 C px
45 6.364234 2 C py 441 -6.341406 19 O s
295 -6.080240 12 N s 392 -5.360451 17 H s
16 -4.630092 1 C py 101 -4.048884 4 C s
132 -4.031226 5 C py 73 3.888016 3 C px
Vector 106 Occ=0.000000D+00 E= 1.656426D-01
MO Center= -2.9D-01, 3.9D-01, -4.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.394019 1 C py 101 13.457261 4 C s
266 -10.608666 11 N s 74 8.045868 3 C py
295 -7.685100 12 N s 132 6.767302 5 C py
160 -5.994853 6 C px 237 -5.695948 10 C s
103 -4.592766 4 C py 441 -4.386144 19 O s
Vector 107 Occ=0.000000D+00 E= 1.725981D-01
MO Center= 7.1D-01, 9.7D-02, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.238007 18 O s 266 6.627709 11 N s
208 -6.236266 9 N s 46 -6.063867 2 C pz
103 -4.961340 4 C py 353 -4.894254 14 N s
355 4.584026 14 N py 237 -4.138789 10 C s
538 -4.018998 23 O s 441 -3.818549 19 O s
Vector 108 Occ=0.000000D+00 E= 1.754000D-01
MO Center= -6.5D-01, 4.1D-02, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.745768 6 C px 208 11.748422 9 N s
353 -10.581825 14 N s 17 -6.443032 1 C pz
16 -5.825701 1 C py 15 -4.898372 1 C px
266 -4.435113 11 N s 101 -4.212012 4 C s
46 4.090854 2 C pz 75 -3.989264 3 C pz
Vector 109 Occ=0.000000D+00 E= 1.793982D-01
MO Center= -2.0D-01, -1.3D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.484404 11 N s 103 -10.323900 4 C py
295 8.412381 12 N s 162 -8.044266 6 C pz
17 7.071178 1 C pz 45 -6.255525 2 C py
74 5.662237 3 C py 208 -5.514474 9 N s
44 5.444411 2 C px 16 -5.190728 1 C py
Vector 110 Occ=0.000000D+00 E= 1.820598D-01
MO Center= -5.0D-01, -5.6D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.403654 12 N s 16 14.792061 1 C py
44 13.022299 2 C px 101 12.692137 4 C s
266 -9.856633 11 N s 46 -9.084501 2 C pz
538 -7.977206 23 O s 45 -7.843925 2 C py
159 -7.546478 6 C s 43 -7.372698 2 C s
Vector 111 Occ=0.000000D+00 E= 1.862012D-01
MO Center= -4.8D-01, -7.0D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.178228 12 N s 44 12.411410 2 C px
208 10.406242 9 N s 15 -9.799052 1 C px
160 9.518674 6 C px 17 -5.577410 1 C pz
16 -4.956552 1 C py 567 -4.866228 24 O s
237 -4.595372 10 C s 355 4.455875 14 N py
Vector 112 Occ=0.000000D+00 E= 1.871357D-01
MO Center= 7.0D-02, -8.1D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.231254 14 N s 160 -10.751583 6 C px
162 9.788143 6 C pz 17 -7.672911 1 C pz
161 -7.537399 6 C py 132 7.237267 5 C py
295 -6.962349 12 N s 103 -6.670128 4 C py
441 -5.961977 19 O s 74 5.635406 3 C py
Vector 113 Occ=0.000000D+00 E= 1.954088D-01
MO Center= -3.2D-01, 4.9D-01, -6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.219487 10 C s 266 14.760146 11 N s
101 -13.793988 4 C s 16 -13.496563 1 C py
208 -10.275063 9 N s 160 6.245584 6 C px
132 -5.818527 5 C py 162 -5.431048 6 C pz
268 -5.220329 11 N py 43 4.624846 2 C s
Vector 114 Occ=0.000000D+00 E= 2.089135D-01
MO Center= 1.0D+00, -4.5D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.024065 14 N s 160 -9.927714 6 C px
266 9.810137 11 N s 101 -8.015524 4 C s
16 -7.782762 1 C py 412 -7.078794 18 O s
355 -5.761347 14 N py 15 5.416407 1 C px
44 -4.938410 2 C px 72 -4.605383 3 C s
Vector 115 Occ=0.000000D+00 E= 2.101336D-01
MO Center= 1.5D-01, -1.2D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.995088 1 C py 101 15.271365 4 C s
295 -12.167542 12 N s 208 -9.115692 9 N s
237 -9.013323 10 C s 353 -8.226226 14 N s
132 6.700363 5 C py 72 5.917873 3 C s
268 5.747210 11 N py 14 5.579612 1 C s
Vector 116 Occ=0.000000D+00 E= 2.141031D-01
MO Center= -2.0D-01, -3.5D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.015733 1 C py 101 11.462576 4 C s
44 7.923421 2 C px 353 -7.282763 14 N s
266 -6.097777 11 N s 17 -5.977607 1 C pz
132 5.402818 5 C py 160 5.146655 6 C px
295 4.878560 12 N s 208 -4.699888 9 N s
Vector 117 Occ=0.000000D+00 E= 2.202678D-01
MO Center= 7.2D-01, -4.7D-01, 5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.712428 2 C px 295 8.618397 12 N s
46 -7.721966 2 C pz 17 7.244342 1 C pz
131 5.869370 5 C px 188 -5.742234 8 H s
15 -5.074454 1 C px 45 -4.490518 2 C py
159 -4.497154 6 C s 16 3.673212 1 C py
Vector 118 Occ=0.000000D+00 E= 2.232156D-01
MO Center= -2.5D-01, -3.8D-01, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.367872 1 C py 101 9.132395 4 C s
237 -6.453077 10 C s 160 -6.142699 6 C px
353 6.125921 14 N s 538 -6.091951 23 O s
295 5.302640 12 N s 74 5.259836 3 C py
297 5.272701 12 N py 266 -4.898288 11 N s
Vector 119 Occ=0.000000D+00 E= 2.290409D-01
MO Center= -3.5D-01, -7.1D-01, 3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.399035 1 C py 15 -10.785087 1 C px
101 10.499376 4 C s 44 9.848944 2 C px
17 -8.890021 1 C pz 160 8.723895 6 C px
266 -7.815557 11 N s 46 6.172370 2 C pz
159 -5.985135 6 C s 178 5.852033 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315190D-01
MO Center= -2.4D-01, 6.6D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.470861 14 N s 17 -10.186614 1 C pz
162 7.289630 6 C pz 266 -7.042605 11 N s
46 6.477056 2 C pz 160 -5.991516 6 C px
295 5.714397 12 N s 43 -5.271758 2 C s
237 5.292390 10 C s 161 -5.257583 6 C py
Vector 121 Occ=0.000000D+00 E= 2.401432D-01
MO Center= -1.1D-01, 1.6D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.715342 6 C px 16 -11.308432 1 C py
101 -8.786944 4 C s 353 -8.555268 14 N s
15 -8.263396 1 C px 131 -6.944469 5 C px
43 6.143314 2 C s 295 -4.114251 12 N s
161 4.027488 6 C py 46 -3.492994 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.436720D-01
MO Center= -6.8D-01, -1.3D+00, -9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.823918 1 C py 237 -10.077658 10 C s
45 8.585515 2 C py 101 8.377901 4 C s
103 8.045406 4 C py 208 -6.006006 9 N s
132 5.655079 5 C py 297 -4.767725 12 N py
74 -4.729856 3 C py 43 -3.167695 2 C s
Vector 123 Occ=0.000000D+00 E= 2.483659D-01
MO Center= -1.1D+00, 2.5D-01, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.390754 1 C px 44 -7.931428 2 C px
160 -6.403522 6 C px 296 5.659406 12 N px
538 -4.558368 23 O s 567 4.297515 24 O s
161 4.073333 6 C py 73 3.855568 3 C px
354 3.700770 14 N px 297 3.524755 12 N py
Vector 124 Occ=0.000000D+00 E= 2.518049D-01
MO Center= -5.0D-01, -4.7D-01, -9.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.788928 1 C py 101 12.389622 4 C s
44 8.677591 2 C px 295 8.472700 12 N s
17 -8.294774 1 C pz 162 8.022481 6 C pz
74 7.820509 3 C py 45 -7.534306 2 C py
131 6.943819 5 C px 297 6.625047 12 N py
Vector 125 Occ=0.000000D+00 E= 2.583494D-01
MO Center= 6.4D-01, -1.0D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.007083 10 C s 266 -11.312502 11 N s
132 6.176020 5 C py 161 -5.174624 6 C py
17 5.054011 1 C pz 188 4.860483 8 H s
208 4.627021 9 N s 159 -4.501946 6 C s
210 -4.312419 9 N py 131 -4.272461 5 C px
Vector 126 Occ=0.000000D+00 E= 2.598799D-01
MO Center= -1.9D-01, -8.7D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.623229 1 C py 101 23.408072 4 C s
208 -16.259050 9 N s 160 -12.946174 6 C px
17 12.814594 1 C pz 74 12.223679 3 C py
15 11.545788 1 C px 131 10.700738 5 C px
132 10.690540 5 C py 266 -10.553443 11 N s
Vector 127 Occ=0.000000D+00 E= 2.626947D-01
MO Center= -3.7D-01, 7.6D-02, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 18.820792 10 C s 16 -17.993268 1 C py
101 -15.915535 4 C s 266 9.733328 11 N s
295 8.630187 12 N s 132 -6.940202 5 C py
45 -5.458654 2 C py 14 -5.367456 1 C s
72 -5.288514 3 C s 17 -4.257245 1 C pz
Vector 128 Occ=0.000000D+00 E= 2.708335D-01
MO Center= 9.9D-02, 4.4D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.614872 9 N s 16 -11.838616 1 C py
17 -9.570010 1 C pz 44 -9.252783 2 C px
46 8.509415 2 C pz 101 -7.481837 4 C s
295 -6.358591 12 N s 162 5.900168 6 C pz
132 -5.409606 5 C py 15 5.153562 1 C px
Vector 129 Occ=0.000000D+00 E= 2.773784D-01
MO Center= 1.2D-02, -4.1D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.560878 9 N s 17 12.139261 1 C pz
162 -9.296111 6 C pz 46 -8.901002 2 C pz
266 -7.467155 11 N s 15 6.853980 1 C px
233 -6.695434 10 C s 353 -5.231763 14 N s
131 5.001726 5 C px 237 -4.727910 10 C s
Vector 130 Occ=0.000000D+00 E= 2.790058D-01
MO Center= -2.9D-01, -7.3D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 12.342345 1 C pz 237 -8.698641 10 C s
46 -7.614634 2 C pz 162 -7.032149 6 C pz
233 -5.356739 10 C s 211 -5.175953 9 N pz
295 4.991104 12 N s 104 -4.927777 4 C pz
132 -4.824883 5 C py 161 4.545671 6 C py
Vector 131 Occ=0.000000D+00 E= 2.849941D-01
MO Center= 1.1D-01, -3.9D-02, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.013401 9 N s 16 -20.579192 1 C py
101 -17.445780 4 C s 15 -14.665702 1 C px
353 14.450011 14 N s 161 -12.310652 6 C py
355 7.659875 14 N py 131 -7.546582 5 C px
103 -7.434467 4 C py 295 -6.685449 12 N s
Vector 132 Occ=0.000000D+00 E= 2.904544D-01
MO Center= 6.4D-01, -2.4D-01, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.330432 14 N s 161 -8.323771 6 C py
441 -7.399200 19 O s 355 6.834373 14 N py
44 -5.707159 2 C px 237 5.604991 10 C s
162 5.474772 6 C pz 73 5.272912 3 C px
14 -5.215668 1 C s 268 -5.102475 11 N py
Vector 133 Occ=0.000000D+00 E= 2.941417D-01
MO Center= -3.4D-01, -1.9D+00, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 13.200908 3 C px 131 11.441334 5 C px
15 8.891144 1 C px 102 -8.298102 4 C px
266 6.583490 11 N s 178 6.385500 7 H s
188 -6.339752 8 H s 160 -6.179032 6 C px
353 -6.089568 14 N s 44 -5.518121 2 C px
Vector 134 Occ=0.000000D+00 E= 2.975278D-01
MO Center= -1.3D+00, -5.4D-01, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.577119 1 C py 295 12.299842 12 N s
101 12.002313 4 C s 15 10.710188 1 C px
43 -9.285754 2 C s 266 -8.522343 11 N s
160 -8.275314 6 C px 132 6.375489 5 C py
208 -5.738810 9 N s 237 -5.527007 10 C s
Vector 135 Occ=0.000000D+00 E= 2.980283D-01
MO Center= 4.8D-02, -3.3D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.482038 9 N s 16 -11.012787 1 C py
131 -9.090629 5 C px 160 6.924788 6 C px
101 -6.713681 4 C s 103 -6.060370 4 C py
266 -5.643054 11 N s 188 5.469842 8 H s
45 -5.180354 2 C py 46 -5.135354 2 C pz
Vector 136 Occ=0.000000D+00 E= 3.023219D-01
MO Center= 7.2D-01, -5.4D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.872172 14 N s 15 -6.310724 1 C px
208 -5.413205 9 N s 355 -5.287407 14 N py
44 5.001701 2 C px 412 -4.843764 18 O s
10 4.081179 1 C s 354 -3.961744 14 N px
160 3.752259 6 C px 266 3.495414 11 N s
Vector 137 Occ=0.000000D+00 E= 3.127304D-01
MO Center= 5.3D-01, 1.0D+00, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.401865 9 N s 266 -16.949116 11 N s
237 -7.876595 10 C s 269 5.942895 11 N pz
268 5.411814 11 N py 44 -5.373368 2 C px
15 4.882350 1 C px 211 4.154079 9 N pz
295 4.104614 12 N s 73 3.954563 3 C px
Vector 138 Occ=0.000000D+00 E= 3.141759D-01
MO Center= 2.9D-01, -1.6D-01, -4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.552480 1 C py 101 11.634595 4 C s
353 10.786659 14 N s 208 -10.527077 9 N s
74 7.741560 3 C py 43 -7.581327 2 C s
45 -7.443950 2 C py 160 -7.182578 6 C px
159 -6.152031 6 C s 324 -5.845288 13 O s
Vector 139 Occ=0.000000D+00 E= 3.149696D-01
MO Center= -8.1D-01, -1.7D-01, 6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.212545 12 N s 15 11.499911 1 C px
296 9.129310 12 N px 16 8.730002 1 C py
101 6.374587 4 C s 44 -6.250109 2 C px
160 -6.014779 6 C px 73 5.904961 3 C px
39 -5.643524 2 C s 43 -5.636105 2 C s
Vector 140 Occ=0.000000D+00 E= 3.169387D-01
MO Center= 5.5D-01, 9.7D-02, -5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.676772 6 C py 132 -7.241500 5 C py
210 6.652876 9 N py 208 -6.319913 9 N s
17 4.580094 1 C pz 354 -4.249049 14 N px
46 -4.047484 2 C pz 73 4.062126 3 C px
15 3.916604 1 C px 470 3.751787 20 O s
Vector 141 Occ=0.000000D+00 E= 3.210406D-01
MO Center= -7.6D-02, 1.4D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.141321 9 N s 44 10.630367 2 C px
160 10.319531 6 C px 15 -10.061254 1 C px
266 -7.955698 11 N s 45 -7.334015 2 C py
354 -6.690857 14 N px 296 -6.032918 12 N px
17 -5.923893 1 C pz 295 5.762280 12 N s
Vector 142 Occ=0.000000D+00 E= 3.260318D-01
MO Center= 2.3D-01, 8.7D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 36.132281 11 N s 208 -20.806567 9 N s
211 -11.392767 9 N pz 161 -8.983112 6 C py
269 -8.722560 11 N pz 268 -8.105659 11 N py
101 -7.500914 4 C s 210 -5.641790 9 N py
103 -5.545239 4 C py 297 -5.079998 12 N py
Vector 143 Occ=0.000000D+00 E= 3.332389D-01
MO Center= -3.8D-02, 1.1D+00, 6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.057930 11 N s 101 -10.502138 4 C s
210 -9.132814 9 N py 211 -8.625979 9 N pz
16 -7.235461 1 C py 17 6.509441 1 C pz
132 -5.355909 5 C py 162 -5.296514 6 C pz
269 -4.922293 11 N pz 45 -4.801452 2 C py
Vector 144 Occ=0.000000D+00 E= 3.353920D-01
MO Center= -3.6D-01, 4.4D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.400259 10 C s 210 -15.023377 9 N py
101 -14.483691 4 C s 16 -12.188084 1 C py
266 10.130021 11 N s 44 -9.561619 2 C px
160 8.887492 6 C px 208 8.664318 9 N s
353 -8.422480 14 N s 73 6.833765 3 C px
Vector 145 Occ=0.000000D+00 E= 3.408434D-01
MO Center= -3.0D-01, -4.0D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.543503 3 C py 160 -6.503822 6 C px
295 -5.579463 12 N s 268 -5.071041 11 N py
131 4.963461 5 C px 208 -4.507760 9 N s
353 -4.390090 14 N s 441 4.401234 19 O s
103 -4.264551 4 C py 15 4.087826 1 C px
Vector 146 Occ=0.000000D+00 E= 3.485087D-01
MO Center= 5.3D-01, -2.1D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.484346 11 N s 16 -36.356789 1 C py
101 -34.800283 4 C s 160 13.709056 6 C px
211 -10.239610 9 N pz 14 -10.179289 1 C s
43 10.221592 2 C s 159 10.213945 6 C s
132 -8.939988 5 C py 297 8.641472 12 N py
Vector 147 Occ=0.000000D+00 E= 3.499821D-01
MO Center= -7.0D-02, -5.7D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.402542 10 C s 16 -11.997467 1 C py
208 9.057118 9 N s 353 -8.751575 14 N s
101 -7.546324 4 C s 44 -7.497434 2 C px
103 -7.180975 4 C py 15 7.092876 1 C px
441 6.873709 19 O s 355 -6.482310 14 N py
Vector 148 Occ=0.000000D+00 E= 3.571327D-01
MO Center= 8.4D-01, -2.6D-02, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.530543 6 C px 16 -11.590691 1 C py
355 7.148646 14 N py 15 -6.956032 1 C px
208 6.634405 9 N s 43 6.510585 2 C s
354 -5.350114 14 N px 101 -5.179216 4 C s
269 4.791462 11 N pz 441 -4.630411 19 O s
Vector 149 Occ=0.000000D+00 E= 3.592905D-01
MO Center= -1.3D+00, -4.4D-01, -2.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.030513 11 N s 44 13.682704 2 C px
208 -13.463500 9 N s 16 11.870285 1 C py
45 -11.531013 2 C py 353 11.440413 14 N s
159 -8.456689 6 C s 15 -7.723616 1 C px
74 6.895343 3 C py 211 -6.633513 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.659331D-01
MO Center= -3.5D-01, 1.0D+00, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 29.741572 11 N s 208 -23.223694 9 N s
211 -12.209484 9 N pz 295 11.681479 12 N s
160 -9.584619 6 C px 237 -9.292993 10 C s
15 7.303116 1 C px 268 -7.084799 11 N py
353 5.760360 14 N s 101 -5.588321 4 C s
Vector 151 Occ=0.000000D+00 E= 3.674035D-01
MO Center= 1.5D-01, 7.9D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 9.006926 11 N py 237 -8.180208 10 C s
210 -7.928535 9 N py 266 7.419980 11 N s
16 6.403372 1 C py 353 6.385741 14 N s
208 -5.654731 9 N s 499 -5.607364 21 O s
269 -4.810952 11 N pz 101 4.418076 4 C s
Vector 152 Occ=0.000000D+00 E= 3.696748D-01
MO Center= 5.1D-01, -1.3D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.824395 11 N s 16 -20.598168 1 C py
101 -19.330262 4 C s 103 -17.039189 4 C py
45 -14.990229 2 C py 161 -13.713003 6 C py
295 12.965534 12 N s 14 -10.172978 1 C s
211 -10.106871 9 N pz 297 8.702609 12 N py
Vector 153 Occ=0.000000D+00 E= 3.774839D-01
MO Center= -1.8D-01, -5.1D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.048779 1 C py 208 -10.577211 9 N s
45 10.216525 2 C py 103 9.900084 4 C py
17 8.192558 1 C pz 295 -7.942760 12 N s
101 7.469259 4 C s 74 -6.114152 3 C py
441 5.298908 19 O s 162 -4.995173 6 C pz
Vector 154 Occ=0.000000D+00 E= 3.853290D-01
MO Center= 5.6D-02, 1.2D+00, 9.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.448058 9 N s 103 -13.226303 4 C py
16 -9.898079 1 C py 499 -9.814797 21 O s
45 -8.951492 2 C py 269 8.695199 11 N pz
74 8.076629 3 C py 101 -7.757629 4 C s
161 -7.702812 6 C py 160 -7.550687 6 C px
Vector 155 Occ=0.000000D+00 E= 3.877017D-01
MO Center= 4.1D-01, 3.9D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 56.478219 11 N s 101 -43.024249 4 C s
16 -38.336031 1 C py 237 19.404919 10 C s
211 -16.429924 9 N pz 44 -15.568982 2 C px
14 -13.690784 1 C s 470 -13.750023 20 O s
72 -13.597245 3 C s 268 -13.413694 11 N py
Vector 156 Occ=0.000000D+00 E= 3.966351D-01
MO Center= -9.3D-01, 2.7D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 28.405305 12 N s 101 24.192702 4 C s
16 22.028352 1 C py 266 -19.439623 11 N s
160 -13.850608 6 C px 43 -12.916759 2 C s
567 -12.816362 24 O s 237 -11.550749 10 C s
353 10.934154 14 N s 211 10.564393 9 N pz
Vector 157 Occ=0.000000D+00 E= 4.038129D-01
MO Center= 5.4D-01, 7.3D-01, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 21.433434 14 N s 16 -20.587531 1 C py
15 -16.002453 1 C px 101 -14.238629 4 C s
208 11.622342 9 N s 160 10.221093 6 C px
441 -9.245719 19 O s 355 7.386782 14 N py
470 6.976514 20 O s 44 6.195934 2 C px
Vector 158 Occ=0.000000D+00 E= 4.058466D-01
MO Center= 4.5D-02, 3.6D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 30.556487 1 C py 208 -23.412874 9 N s
101 21.921792 4 C s 353 17.034026 14 N s
44 16.926612 2 C px 160 -13.799800 6 C px
17 13.007209 1 C pz 132 11.229624 5 C py
46 -11.038250 2 C pz 159 -10.808568 6 C s
Vector 159 Occ=0.000000D+00 E= 4.147856D-01
MO Center= 5.0D-01, 5.5D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 21.965357 14 N s 160 -21.397620 6 C px
295 -16.905526 12 N s 266 -14.851251 11 N s
15 13.941562 1 C px 101 13.526867 4 C s
44 -13.129639 2 C px 412 -11.411182 18 O s
16 11.253917 1 C py 354 10.212232 14 N px
Vector 160 Occ=0.000000D+00 E= 4.178515D-01
MO Center= -9.0D-02, 2.2D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 34.916952 9 N s 16 -32.818831 1 C py
101 -25.880628 4 C s 295 17.119691 12 N s
353 14.250536 14 N s 237 13.523879 10 C s
269 10.912062 11 N pz 132 -9.892197 5 C py
14 -9.261231 1 C s 72 -9.205464 3 C s
Vector 161 Occ=0.000000D+00 E= 4.275012D-01
MO Center= 2.5D-02, 3.5D-03, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.730439 11 N s 353 -17.242070 14 N s
208 -12.567053 9 N s 17 11.725765 1 C pz
211 -11.001963 9 N pz 160 9.575631 6 C px
441 9.234360 19 O s 161 9.070004 6 C py
162 -8.477625 6 C pz 46 -7.650000 2 C pz
Vector 162 Occ=0.000000D+00 E= 4.401696D-01
MO Center= -4.2D-01, -8.7D-02, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.696582 6 C px 15 -9.769349 1 C px
266 -9.317653 11 N s 237 7.768832 10 C s
208 7.636484 9 N s 44 7.153373 2 C px
68 -6.303926 3 C s 45 -6.181147 2 C py
210 -5.732926 9 N py 470 5.654649 20 O s
Vector 163 Occ=0.000000D+00 E= 4.456299D-01
MO Center= 1.7D-01, 5.6D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 12.780619 20 O s 266 10.384271 11 N s
237 -9.904090 10 C s 499 -8.740127 21 O s
16 -8.158027 1 C py 101 -7.721696 4 C s
155 6.795288 6 C s 268 6.193277 11 N py
441 6.027487 19 O s 39 5.889360 2 C s
Vector 164 Occ=0.000000D+00 E= 4.491198D-01
MO Center= -1.9D-01, 7.7D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.617417 11 N s 101 -15.394484 4 C s
44 -12.825107 2 C px 470 -11.384809 20 O s
16 -10.253234 1 C py 74 -9.947129 3 C py
17 -9.693451 1 C pz 46 8.585769 2 C pz
160 -8.225682 6 C px 132 -7.709417 5 C py
Vector 165 Occ=0.000000D+00 E= 4.573903D-01
MO Center= -3.6D-01, -7.0D-01, 7.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.731501 1 C py 101 16.118955 4 C s
208 -10.625886 9 N s 538 -8.087772 23 O s
74 7.064915 3 C py 441 5.757235 19 O s
266 -5.652121 11 N s 72 5.614368 3 C s
132 5.224616 5 C py 237 -5.028401 10 C s
Vector 166 Occ=0.000000D+00 E= 4.618391D-01
MO Center= -1.6D-01, -6.3D-01, -6.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.004816 12 N s 441 -10.237041 19 O s
538 -9.643818 23 O s 266 9.583654 11 N s
10 -9.172367 1 C s 353 8.819950 14 N s
68 -7.715113 3 C s 45 -7.640800 2 C py
44 7.190993 2 C px 210 -7.089351 9 N py
Vector 167 Occ=0.000000D+00 E= 4.674083D-01
MO Center= -1.1D+00, -1.5D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 17.840492 23 O s 295 -12.708608 12 N s
297 -9.425303 12 N py 567 -9.124364 24 O s
160 -8.099100 6 C px 45 7.693310 2 C py
298 -6.763987 12 N pz 44 -6.271793 2 C px
16 5.483648 1 C py 101 5.251473 4 C s
Vector 168 Occ=0.000000D+00 E= 4.741511D-01
MO Center= 4.6D-01, 7.9D-02, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.032053 14 N s 210 12.784858 9 N py
441 -12.228580 19 O s 160 -11.696293 6 C px
16 9.424227 1 C py 101 8.653331 4 C s
39 7.850671 2 C s 295 -7.696813 12 N s
266 -6.760336 11 N s 268 -6.383510 11 N py
Vector 169 Occ=0.000000D+00 E= 4.807400D-01
MO Center= 2.0D-01, -3.1D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.616507 19 O s 412 -11.355950 18 O s
16 10.751728 1 C py 208 -10.180787 9 N s
470 -10.116851 20 O s 567 -9.822925 24 O s
268 -8.966448 11 N py 295 8.948258 12 N s
266 8.868679 11 N s 44 8.644361 2 C px
Vector 170 Occ=0.000000D+00 E= 4.840258D-01
MO Center= -1.2D-01, -4.6D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.673098 11 N s 567 13.702852 24 O s
412 -12.363772 18 O s 44 -11.706228 2 C px
160 -11.673234 6 C px 101 -10.606333 4 C s
15 10.473258 1 C px 353 10.425365 14 N s
538 -10.252429 23 O s 296 10.108377 12 N px
Vector 171 Occ=0.000000D+00 E= 4.931324D-01
MO Center= -3.1D-01, 6.2D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.316673 11 N s 16 -23.389034 1 C py
101 -21.675732 4 C s 499 -17.073934 21 O s
268 11.673270 11 N py 538 11.127366 23 O s
470 10.146441 20 O s 210 -9.159403 9 N py
155 -9.111745 6 C s 237 8.788906 10 C s
Vector 172 Occ=0.000000D+00 E= 5.009210D-01
MO Center= -5.8D-01, -1.3D-01, -9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 14.097389 24 O s 295 -12.527628 12 N s
44 -10.172109 2 C px 266 8.616061 11 N s
499 -8.585076 21 O s 101 -8.179224 4 C s
237 8.093239 10 C s 296 7.817814 12 N px
16 -7.691860 1 C py 353 7.528202 14 N s
center of mass
--------------
x = -0.06271443 y = -0.02525871 z = 0.04182163
moments of inertia (a.u.)
------------------
4055.796082835375 -181.758556965241 549.960638222086
-181.758556965241 3678.891743472946 -535.375637899880
549.960638222086 -535.375637899880 6187.042170588631
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.210749 4.807863 4.807863 -9.826475
1 0 1 0 -2.209652 1.414834 1.414834 -5.039321
1 0 0 1 -1.612783 -0.997127 -0.997127 0.381472
2 2 0 0 -89.019383 -781.021310 -781.021310 1473.023238
2 1 1 0 -5.555682 -44.506674 -44.506674 83.457666
2 1 0 1 0.799519 138.456841 138.456841 -276.114162
2 0 2 0 -68.226360 -903.693829 -903.693829 1739.161298
2 0 1 1 -3.716014 -130.497851 -130.497851 257.279688
2 0 0 2 -79.115823 -239.938546 -239.938546 400.761269
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.155179 0.120256 -0.294591 0.001336 -0.000456 0.001472
2 C -2.429841 -1.138572 0.230657 -0.000012 0.000313 -0.000697
3 C -2.687896 -3.733020 0.055150 0.000155 -0.000651 -0.000964
4 C -0.605075 -5.199786 -0.584751 -0.000692 0.002730 0.000327
5 C 1.695382 -4.039005 -1.095717 -0.000159 -0.000282 0.000358
6 C 1.861876 -1.430927 -1.000467 -0.000107 0.000548 0.000014
7 H -4.482014 -4.612468 0.451499 0.000446 -0.000186 0.000337
8 H 3.355612 -5.123600 -1.583041 -0.000064 -0.000170 -0.000061
9 N 0.101385 2.773819 -0.178164 -0.000964 -0.000568 -0.000061
10 C -0.778364 4.508747 -2.131315 0.000640 0.000903 -0.000631
11 N 0.938650 3.789866 2.072530 0.000212 -0.000644 -0.000036
12 N -4.722793 0.271149 1.023576 0.000254 -0.000107 0.000236
13 O -0.941880 -7.738929 -0.687427 0.000075 -0.001962 -0.000326
14 N 4.335233 -0.334963 -1.710573 0.000056 0.000192 -0.000297
15 H -2.299938 5.688294 -1.412183 0.000007 -0.000439 -0.000049
16 H -1.463376 3.368425 -3.692972 -0.000311 0.000277 0.000516
17 H 0.773324 5.682966 -2.785830 -0.000207 -0.000433 -0.000039
18 O 6.213032 -1.481685 -1.012106 0.000074 -0.000287 0.000250
19 O 4.324536 1.581346 -2.996472 -0.000184 0.000179 -0.000132
20 O 1.570932 2.289750 3.720181 -0.000463 0.000387 -0.000286
21 O 0.997522 6.091394 2.197668 0.000170 0.000306 0.000059
22 H 0.614949 -8.584765 -1.100714 -0.000020 -0.000094 -0.000012
23 O -4.443368 2.265786 2.143148 -0.000603 -0.000272 -0.000474
24 O -6.757998 -0.693089 0.507424 0.000361 0.000718 0.000497
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 58.81 |
----------------------------------------
| WALL | 0.04 | 65.81 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -1015.93159618 -1.0D-04 0.00204 0.00029 0.03066 0.08602 6592.5
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 1.40353 -0.00023
2 Stretch 1 6 1.39736 -0.00050
3 Stretch 1 9 1.41210 -0.00032
4 Stretch 2 3 1.38282 0.00045
5 Stretch 2 12 1.48487 0.00023
6 Stretch 3 4 1.38994 -0.00081
7 Stretch 3 7 1.07794 -0.00025
8 Stretch 4 5 1.39010 -0.00018
9 Stretch 4 13 1.35651 0.00204
10 Stretch 5 6 1.38386 0.00020
11 Stretch 5 8 1.08064 0.00005
12 Stretch 6 14 1.48008 0.00003
13 Stretch 9 10 1.45872 0.00030
14 Stretch 9 11 1.37982 -0.00023
15 Stretch 10 15 1.08754 -0.00027
16 Stretch 10 16 1.08557 -0.00044
17 Stretch 10 17 1.08641 -0.00039
18 Stretch 11 20 1.22569 -0.00058
19 Stretch 11 21 1.22011 0.00031
20 Stretch 12 23 1.21942 -0.00054
21 Stretch 12 24 1.22264 -0.00073
22 Stretch 13 22 0.96275 0.00003
23 Stretch 14 18 1.22158 0.00028
24 Stretch 14 19 1.22123 0.00023
25 Bend 1 2 3 122.86181 -0.00008
26 Bend 1 2 12 121.22023 -0.00022
27 Bend 1 6 5 123.15809 -0.00015
28 Bend 1 6 14 120.87510 0.00005
29 Bend 1 9 10 124.35097 0.00011
30 Bend 1 9 11 117.13058 0.00002
31 Bend 2 1 6 115.41874 0.00008
32 Bend 2 1 9 123.07826 -0.00015
33 Bend 2 3 4 119.50411 -0.00007
34 Bend 2 3 7 120.16920 0.00019
35 Bend 2 12 23 118.23380 0.00020
36 Bend 2 12 24 116.55215 0.00026
37 Bend 3 2 12 115.91780 0.00030
38 Bend 3 4 5 119.67364 0.00015
39 Bend 3 4 13 117.30366 0.00014
40 Bend 4 3 7 120.31350 -0.00012
41 Bend 4 5 6 119.29864 0.00006
42 Bend 4 5 8 121.58047 -0.00012
43 Bend 4 13 22 110.92696 0.00009
44 Bend 5 4 13 123.02216 -0.00029
45 Bend 5 6 14 115.96622 0.00010
46 Bend 6 1 9 121.49110 0.00006
47 Bend 6 5 8 119.11848 0.00006
48 Bend 6 14 18 116.60707 -0.00014
49 Bend 6 14 19 117.56404 -0.00004
50 Bend 9 10 15 110.46182 -0.00015
51 Bend 9 10 16 107.22341 0.00001
52 Bend 9 10 17 110.16008 0.00006
53 Bend 9 11 20 116.69881 -0.00002
54 Bend 9 11 21 116.35999 0.00007
55 Bend 10 9 11 117.95774 -0.00012
56 Bend 15 10 16 109.76657 -0.00012
57 Bend 15 10 17 110.05148 0.00016
58 Bend 16 10 17 109.12396 0.00005
59 Bend 18 14 19 125.79207 0.00018
60 Bend 20 11 21 126.93529 -0.00005
61 Bend 23 12 24 125.21126 -0.00046
62 Torsion 1 2 3 4 2.21496 0.00000
63 Torsion 1 2 3 7 -179.10198 -0.00010
64 Torsion 1 2 12 23 -28.23109 0.00017
65 Torsion 1 2 12 24 152.34433 0.00006
66 Torsion 1 6 5 4 3.09825 0.00006
67 Torsion 1 6 5 8 -177.45759 -0.00002
68 Torsion 1 6 14 18 141.72536 0.00000
69 Torsion 1 6 14 19 -40.35255 0.00002
70 Torsion 1 9 10 15 114.23949 -0.00001
71 Torsion 1 9 10 16 -5.33659 0.00021
72 Torsion 1 9 10 17 -123.96922 0.00013
73 Torsion 1 9 11 20 5.32997 -0.00021
74 Torsion 1 9 11 21 -175.49245 -0.00011
75 Torsion 2 1 6 5 -2.32966 -0.00003
76 Torsion 2 1 6 14 177.37969 -0.00009
77 Torsion 2 1 9 10 -78.10091 0.00007
78 Torsion 2 1 9 11 93.11319 0.00012
79 Torsion 2 3 4 5 -1.44388 0.00003
80 Torsion 2 3 4 13 178.81536 0.00004
81 Torsion 3 2 1 6 -0.36077 0.00002
82 Torsion 3 2 1 9 178.40010 -0.00018
83 Torsion 3 2 12 23 151.62835 0.00014
84 Torsion 3 2 12 24 -27.79623 0.00003
85 Torsion 3 4 5 6 -1.10426 -0.00004
86 Torsion 3 4 5 8 179.46575 0.00004
87 Torsion 3 4 13 22 -178.48735 -0.00001
88 Torsion 4 3 2 12 -177.64193 0.00003
89 Torsion 4 5 6 14 -176.62428 0.00012
90 Torsion 5 4 3 7 179.87500 0.00012
91 Torsion 5 4 13 22 1.78129 0.00000
92 Torsion 5 6 1 9 178.88796 0.00017
93 Torsion 5 6 14 18 -38.54528 -0.00006
94 Torsion 5 6 14 19 139.37681 -0.00004
95 Torsion 6 1 2 12 179.48872 -0.00001
96 Torsion 6 1 9 10 100.58661 -0.00014
97 Torsion 6 1 9 11 -88.19930 -0.00009
98 Torsion 6 5 4 13 178.62100 -0.00006
99 Torsion 7 3 2 12 1.04113 -0.00007
100 Torsion 7 3 4 13 0.13424 0.00013
101 Torsion 8 5 4 13 -0.80899 0.00003
102 Torsion 8 5 6 14 2.81989 0.00003
103 Torsion 9 1 2 12 -1.75041 -0.00021
104 Torsion 9 1 6 14 -1.40269 0.00011
105 Torsion 10 9 11 20 177.12207 -0.00015
106 Torsion 10 9 11 21 -3.70036 -0.00004
107 Torsion 11 9 10 15 -56.90767 -0.00007
108 Torsion 11 9 10 16 -176.48375 0.00016
109 Torsion 11 9 10 17 64.88362 0.00007
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.34422E-07
Largest S eigenvalue : 6.02406E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.34D-07 5.28D-07 5.61D-07 2.07D-06 4.03D-06 6.02D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 6401.5
Time prior to 1st pass: 6401.5
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9301782577 -2.44D+03 3.21D-04 1.02D-02 6426.7
d= 0,ls=0.0,diis 2 -1015.9316094934 -1.43D-03 4.40D-05 1.58D-04 6448.4
d= 0,ls=0.0,diis 3 -1015.9316221853 -1.27D-05 2.24D-05 1.12D-04 6470.0
d= 0,ls=0.0,diis 4 -1015.9316252830 -3.10D-06 1.25D-05 8.16D-05 6491.6
d= 0,ls=0.0,diis 5 -1015.9316323249 -7.04D-06 3.58D-06 9.46D-06 6513.3
d= 0,ls=0.0,diis 6 -1015.9316331606 -8.36D-07 1.80D-06 6.29D-07 6534.9
Total DFT energy = -1015.931633160628
One electron energy = -4216.136758292183
Coulomb energy = 1904.083851223909
Exchange-Corr. energy = -127.865800229298
Nuclear repulsion energy = 1423.987074136945
Numeric. integr. density = 131.999956280650
Total iterative time = 133.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023667D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274589D+00
MO Center= 2.4D+00, -6.0D-02, -9.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.385827 14 N s 404 0.263103 18 O s
433 0.263462 19 O s 349 0.173564 14 N s
437 0.153297 19 O s 408 0.152374 18 O s
Vector 20 Occ=2.000000D+00 E=-1.272829D+00
MO Center= -2.6D+00, 3.0D-01, 6.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.385672 12 N s 530 0.265356 23 O s
559 0.259699 24 O s 291 0.166139 12 N s
534 0.156656 23 O s
Vector 21 Occ=2.000000D+00 E=-1.261946D+00
MO Center= 5.1D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401479 11 N s 491 0.250509 21 O s
462 0.238583 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129765D+00
MO Center= -3.4D-01, -3.9D+00, -3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505049 13 O s 320 0.349455 13 O s
312 -0.171481 13 O s
Vector 23 Occ=2.000000D+00 E=-1.102071D+00
MO Center= 2.6D+00, -5.2D-02, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.355620 18 O s 433 0.355745 19 O s
408 -0.243430 18 O s 437 0.243957 19 O s
347 0.155819 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100017D+00
MO Center= -2.7D+00, 3.0D-01, 6.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.356412 24 O s 530 -0.352245 23 O s
534 -0.249688 23 O s 563 0.248691 24 O s
289 -0.152122 12 N py
Vector 25 Occ=2.000000D+00 E=-1.080118D+00
MO Center= 5.9D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350113 21 O s 462 -0.347802 20 O s
466 -0.257189 20 O s 495 0.253835 21 O s
260 0.202262 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015973D+00
MO Center= 9.2D-02, 1.2D+00, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401250 9 N s 204 0.246263 9 N s
6 0.178603 1 C s
Vector 27 Occ=2.000000D+00 E=-9.416276D-01
MO Center= -1.0D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221357 6 C s 35 0.212570 2 C s
122 0.185289 5 C s 64 0.179485 3 C s
200 -0.155256 9 N s
Vector 28 Occ=2.000000D+00 E=-8.769185D-01
MO Center= -1.6D-01, -7.4D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263229 2 C s 151 -0.255738 6 C s
353 0.167516 14 N s 64 0.164903 3 C s
295 -0.160279 12 N s 122 -0.155510 5 C s
Vector 29 Occ=2.000000D+00 E=-8.351544D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278722 4 C s 6 -0.179239 1 C s
122 0.172935 5 C s 64 0.169699 3 C s
Vector 30 Occ=2.000000D+00 E=-7.741567D-01
MO Center= -5.2D-03, 1.1D+00, -4.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.199713 10 C s 258 -0.196217 11 N s
6 0.172475 1 C s
Vector 31 Occ=2.000000D+00 E=-7.706599D-01
MO Center= -2.5D-01, 1.0D+00, -4.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.309191 10 C s 6 -0.192635 1 C s
10 -0.156726 1 C s
Vector 32 Occ=2.000000D+00 E=-7.565100D-01
MO Center= 2.9D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281223 5 C s 64 -0.260898 3 C s
345 -0.159498 14 N s
Vector 33 Occ=2.000000D+00 E=-6.991622D-01
MO Center= -4.4D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217759 4 C s 318 0.156462 13 O py
Vector 34 Occ=2.000000D+00 E=-6.495314D-01
MO Center= -2.2D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.149735 12 N s 8 -0.141309 1 C py
151 0.140793 6 C s
Vector 35 Occ=2.000000D+00 E=-6.387009D-01
MO Center= 2.1D-01, -2.8D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218158 14 N s 408 -0.169803 18 O s
437 -0.166649 19 O s 404 -0.165536 18 O s
433 -0.160819 19 O s
Vector 36 Occ=2.000000D+00 E=-6.188596D-01
MO Center= 7.0D-02, -9.7D-01, -3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.152781 19 O s
Vector 37 Occ=2.000000D+00 E=-5.976998D-01
MO Center= -3.2D-01, -3.6D-01, -7.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.229985 9 N s 534 -0.176385 23 O s
16 -0.153404 1 C py 530 -0.153013 23 O s
Vector 38 Occ=2.000000D+00 E=-5.865886D-01
MO Center= 5.6D-01, 1.4D+00, 1.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.301052 9 N s 466 -0.256377 20 O s
462 -0.236781 20 O s 258 0.232434 11 N s
495 -0.225962 21 O s 491 -0.203030 21 O s
266 -0.174583 11 N s 262 0.154809 11 N s
Vector 39 Occ=2.000000D+00 E=-5.800005D-01
MO Center= 3.2D-02, 2.5D-02, 3.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.201408 9 N s 353 0.164660 14 N s
Vector 40 Occ=2.000000D+00 E=-5.732523D-01
MO Center= -8.8D-01, -2.9D-01, 6.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.215693 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.668958D-01
MO Center= 2.0D-01, 1.3D+00, 7.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.268560 11 N px 255 0.176995 11 N px
263 0.164993 11 N px
Vector 42 Occ=2.000000D+00 E=-5.637712D-01
MO Center= 1.7D+00, -1.1D-01, -6.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.242081 14 N pz 435 0.170234 19 O py
437 0.167482 19 O s 408 -0.164612 18 O s
344 0.159259 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583327D-01
MO Center= -1.8D+00, -7.1D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237735 24 O s 559 0.200285 24 O s
288 0.181683 12 N px 560 -0.167914 24 O px
Vector 44 Occ=2.000000D+00 E=-5.548876D-01
MO Center= -4.9D-02, 1.7D+00, 9.7D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.180023 21 O s 260 -0.151252 11 N py
491 0.151792 21 O s
Vector 45 Occ=2.000000D+00 E=-5.494207D-01
MO Center= 9.1D-01, -1.0D-01, -4.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.201369 14 N py 437 -0.186129 19 O s
408 0.161019 18 O s
Vector 46 Occ=2.000000D+00 E=-5.314719D-01
MO Center= 4.2D-02, -3.7D-01, 6.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.155754 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158436D-01
MO Center= -2.2D-01, 6.1D-01, 6.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.172208 20 O s 495 -0.169094 21 O s
260 0.156129 11 N py
Vector 48 Occ=2.000000D+00 E=-4.866298D-01
MO Center= -5.6D-01, -2.8D-01, -7.7D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.158249 3 C py
Vector 49 Occ=2.000000D+00 E=-4.805713D-01
MO Center= -3.1D-01, -2.5D+00, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.236897 13 O pz 101 -0.211487 4 C s
323 0.205568 13 O pz 96 0.203323 4 C pz
16 -0.201586 1 C py 266 0.184989 11 N s
315 0.161447 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720848D-01
MO Center= -6.5D-02, -9.5D-01, -3.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.139372 3 C px 230 0.135920 10 C px
186 0.128248 8 H s
Vector 51 Occ=2.000000D+00 E=-4.575473D-01
MO Center= -3.0D-01, 1.2D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.202122 10 C px 370 -0.161724 15 H s
Vector 52 Occ=2.000000D+00 E=-4.451376D-01
MO Center= -3.5D-01, 1.8D+00, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.225043 10 C py 380 -0.219991 16 H s
266 0.188756 11 N s 227 0.161049 10 C py
101 -0.154042 4 C s 235 0.151893 10 C py
379 -0.151521 16 H s
Vector 53 Occ=2.000000D+00 E=-4.360508D-01
MO Center= -4.1D-01, -3.2D+00, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.257143 13 O px 320 -0.221392 13 O s
321 0.201948 13 O px 313 0.180194 13 O px
94 -0.168594 4 C px 98 -0.162034 4 C px
Vector 54 Occ=2.000000D+00 E=-4.149699D-01
MO Center= -1.9D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.248135 11 N s 319 -0.226640 13 O pz
101 -0.208340 4 C s 323 -0.201817 13 O pz
16 -0.189508 1 C py 9 0.160912 1 C pz
154 0.156380 6 C pz 315 -0.154775 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.610134D-01
MO Center= 1.9D-01, -6.1D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.203092 18 O py 410 0.184711 18 O py
561 0.166826 24 O py 405 0.157059 18 O px
565 0.152252 24 O py
Vector 56 Occ=2.000000D+00 E=-3.569966D-01
MO Center= 2.0D+00, 1.7D-01, -8.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.323866 1 C py 101 0.242436 4 C s
436 0.239397 19 O pz 407 -0.227105 18 O pz
440 0.221639 19 O pz 160 -0.216414 6 C px
411 -0.202694 18 O pz 208 -0.170422 9 N s
432 0.165057 19 O pz 155 -0.163364 6 C s
Vector 57 Occ=2.000000D+00 E=-3.557263D-01
MO Center= -1.7D+00, 5.2D-01, 4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.220676 23 O pz 531 -0.212029 23 O px
537 0.205268 23 O pz 535 -0.199488 23 O px
529 0.152993 23 O pz
Vector 58 Occ=2.000000D+00 E=-3.525028D-01
MO Center= -1.2D+00, 3.3D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.229248 12 N s 562 0.207878 24 O pz
434 0.194633 19 O px 44 0.191523 2 C px
566 0.191157 24 O pz 438 0.180594 19 O px
45 -0.169861 2 C py 533 -0.162805 23 O pz
353 0.161256 14 N s 16 0.152899 1 C py
Vector 59 Occ=2.000000D+00 E=-3.504389D-01
MO Center= 6.7D-01, 2.5D-01, -4.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.219197 19 O px 438 0.204392 19 O px
160 -0.166616 6 C px 430 0.153531 19 O px
Vector 60 Occ=2.000000D+00 E=-3.441299D-01
MO Center= 4.8D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.404957 9 N s 494 0.275973 21 O pz
498 0.251353 21 O pz 16 -0.229902 1 C py
465 0.209868 20 O pz 101 -0.196796 4 C s
490 0.193493 21 O pz 469 0.181519 20 O pz
461 0.150523 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361193D-01
MO Center= -5.8D-01, -4.0D-02, -2.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.224774 24 O py 565 0.202855 24 O py
531 0.181517 23 O px 535 0.169905 23 O px
406 -0.168634 18 O py 557 0.156490 24 O py
410 -0.150016 18 O py
Vector 62 Occ=2.000000D+00 E=-3.275930D-01
MO Center= 4.1D-01, 2.1D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.281905 20 O px 492 -0.279339 21 O px
467 0.255476 20 O px 496 -0.252962 21 O px
459 0.194084 20 O px 488 -0.192228 21 O px
101 -0.158023 4 C s
Vector 63 Occ=2.000000D+00 E=-3.206328D-01
MO Center= 1.2D-01, -6.6D-01, -2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.162747 19 O px 125 -0.157711 5 C pz
438 0.156605 19 O px 38 0.153989 2 C pz
208 0.153298 9 N s 266 -0.152803 11 N s
Vector 64 Occ=2.000000D+00 E=-3.177214D-01
MO Center= 3.5D-01, 7.6D-01, 9.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.237021 20 O py 468 0.211887 20 O py
266 -0.210312 11 N s 494 -0.208497 21 O pz
498 -0.195656 21 O pz 10 0.189751 1 C s
460 0.166443 20 O py 208 0.162965 9 N s
469 0.153597 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.974905D-01
MO Center= 6.0D-02, 1.3D+00, 9.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.305061 9 N px 205 0.299644 9 N px
197 0.205443 9 N px 11 -0.156828 1 C px
Vector 66 Occ=2.000000D+00 E=-2.916421D-01
MO Center= 3.1D-02, -3.3D-01, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.175117 1 C pz 319 0.167574 13 O pz
323 0.160636 13 O pz 494 -0.153167 21 O pz
464 0.150291 20 O py
Vector 67 Occ=0.000000D+00 E=-1.329629D-01
MO Center= -8.9D-01, -5.3D-01, 8.8D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.266976 1 C py 294 -0.218427 12 N pz
101 0.207577 4 C s 266 -0.196108 11 N s
129 -0.193809 5 C pz 290 -0.193654 12 N pz
71 0.183036 3 C pz 537 0.176853 23 O pz
566 0.170195 24 O pz 133 -0.164968 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.254092D-01
MO Center= 7.5D-01, -1.0D-01, -4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.246605 1 C py 352 -0.241971 14 N pz
101 0.240638 4 C s 266 -0.228766 11 N s
13 0.224118 1 C pz 348 -0.210918 14 N pz
411 0.189010 18 O pz 440 0.176884 19 O pz
351 -0.169416 14 N py 407 0.166531 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.593151D-02
MO Center= 4.8D-01, 1.2D+00, 7.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.475331 14 N s 263 0.372868 11 N px
259 0.315845 11 N px 17 0.258426 1 C pz
496 -0.228486 21 O px 467 -0.219935 20 O px
255 0.211663 11 N px 492 -0.195444 21 O px
295 -0.192366 12 N s 162 -0.182867 6 C pz
Vector 70 Occ=0.000000D+00 E=-6.060804D-02
MO Center= 3.7D-01, -2.8D-01, -3.2D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.328928 1 C py 160 -0.303757 6 C px
100 -0.298736 4 C pz 17 -0.293414 1 C pz
162 0.293509 6 C pz 266 0.258949 11 N s
208 -0.247158 9 N s 158 0.234044 6 C pz
237 -0.222151 10 C s 44 -0.220148 2 C px
Vector 71 Occ=0.000000D+00 E=-5.507522D-02
MO Center= -7.0D-01, -8.6D-01, -8.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.472364 5 C pz 162 -0.446905 6 C pz
42 0.344669 2 C pz 46 0.342959 2 C pz
129 0.274885 5 C pz 353 -0.258548 14 N s
158 -0.235543 6 C pz 294 -0.229880 12 N pz
38 0.227896 2 C pz 290 -0.203303 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.075723D-02
MO Center= 9.2D-01, -4.6D+00, -7.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.228201 8 H s 518 1.069906 22 H s
131 -0.890719 5 C px 101 -0.688823 4 C s
517 0.624015 22 H s 160 0.568629 6 C px
103 0.506136 4 C py 295 -0.480551 12 N s
44 -0.454130 2 C px 97 -0.427382 4 C s
Vector 73 Occ=0.000000D+00 E=-1.266005D-02
MO Center= -9.9D-01, 5.0D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.188365 10 C s 382 -2.249447 16 H s
208 -1.396943 9 N s 178 -1.298849 7 H s
233 1.143211 10 C s 353 1.084965 14 N s
73 -1.048656 3 C px 160 -0.869032 6 C px
44 0.819896 2 C px 74 -0.717633 3 C py
Vector 74 Occ=0.000000D+00 E= 1.977142D-03
MO Center= 7.7D-01, -1.9D+00, -9.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.521960 8 H s 131 -2.776342 5 C px
16 -2.352843 1 C py 73 -2.309950 3 C px
178 -2.305105 7 H s 101 -1.913963 4 C s
208 1.656498 9 N s 237 -1.585212 10 C s
15 -1.568140 1 C px 160 1.509286 6 C px
Vector 75 Occ=0.000000D+00 E= 6.208084D-03
MO Center= -2.4D+00, -2.0D+00, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.158648 7 H s 73 2.947451 3 C px
44 -1.579685 2 C px 15 1.528011 1 C px
72 -1.508495 3 C s 131 1.161453 5 C px
101 -1.079806 4 C s 74 1.069179 3 C py
160 -1.061157 6 C px 382 -1.055805 16 H s
Vector 76 Occ=0.000000D+00 E= 1.100685D-02
MO Center= 3.0D-01, 3.6D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.814659 10 C s 188 3.352506 8 H s
160 2.796082 6 C px 131 -2.744435 5 C px
353 -1.615392 14 N s 15 -1.476311 1 C px
295 -1.473883 12 N s 392 -1.469609 17 H s
372 -1.411223 15 H s 103 -1.385280 4 C py
Vector 77 Occ=0.000000D+00 E= 2.693026D-02
MO Center= 1.1D-01, 7.2D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.168435 16 H s 295 2.884073 12 N s
17 1.940262 1 C pz 208 -1.939519 9 N s
392 -1.820944 17 H s 160 -1.505139 6 C px
46 -1.437338 2 C pz 211 -1.348534 9 N pz
372 -1.346549 15 H s 269 -1.315819 11 N pz
Vector 78 Occ=0.000000D+00 E= 3.286347D-02
MO Center= -2.6D-01, 2.2D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.453923 2 C px 160 3.175812 6 C px
295 2.593247 12 N s 353 -2.559359 14 N s
392 2.423833 17 H s 45 -1.863268 2 C py
178 1.560357 7 H s 372 -1.567956 15 H s
188 -1.512097 8 H s 15 -1.222262 1 C px
Vector 79 Occ=0.000000D+00 E= 3.791223D-02
MO Center= -6.2D-01, 3.0D-01, -5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.634557 15 H s 162 1.711588 6 C pz
392 -1.629959 17 H s 133 -1.446007 5 C pz
382 -1.200398 16 H s 16 1.166003 1 C py
295 -1.062660 12 N s 46 1.030183 2 C pz
45 1.005035 2 C py 238 1.000925 10 C px
Vector 80 Occ=0.000000D+00 E= 4.939897D-02
MO Center= -3.5D-01, 1.6D-01, -6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.803425 10 C s 103 3.676332 4 C py
44 -2.962102 2 C px 132 -2.585830 5 C py
101 -2.516383 4 C s 372 -2.129382 15 H s
188 -2.103220 8 H s 16 -2.045027 1 C py
518 2.043758 22 H s 15 1.962850 1 C px
Vector 81 Occ=0.000000D+00 E= 5.692225D-02
MO Center= 4.3D-01, -2.8D+00, -8.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.616654 5 C py 160 2.580440 6 C px
103 2.372521 4 C py 518 2.379919 22 H s
188 2.154750 8 H s 178 2.083059 7 H s
15 -2.066645 1 C px 324 1.947692 13 O s
372 1.953690 15 H s 159 -1.904467 6 C s
Vector 82 Occ=0.000000D+00 E= 6.085266D-02
MO Center= 2.2D-01, -4.7D-01, -9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.304802 6 C px 16 -3.530319 1 C py
237 3.442000 10 C s 353 -3.130371 14 N s
208 3.052261 9 N s 188 -2.950839 8 H s
15 -2.513817 1 C px 392 -2.516659 17 H s
162 -2.399666 6 C pz 178 -2.045388 7 H s
Vector 83 Occ=0.000000D+00 E= 6.755360D-02
MO Center= -8.7D-01, -1.2D+00, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.216106 1 C py 295 -4.092647 12 N s
266 -3.776638 11 N s 101 3.485142 4 C s
237 -3.290649 10 C s 103 3.214217 4 C py
44 -2.839208 2 C px 46 2.627597 2 C pz
45 2.535564 2 C py 162 2.499761 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.956910D-02
MO Center= 6.7D-02, -7.5D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.576173 1 C py 295 -2.157565 12 N s
372 -2.094883 15 H s 382 1.862401 16 H s
46 1.844954 2 C pz 266 1.836284 11 N s
101 1.780916 4 C s 353 1.706974 14 N s
75 -1.678309 3 C pz 470 -1.682954 20 O s
Vector 85 Occ=0.000000D+00 E= 7.543572D-02
MO Center= 7.9D-04, -1.0D+00, -8.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.587980 5 C py 188 3.444246 8 H s
295 -2.885587 12 N s 44 -2.386565 2 C px
161 -2.394695 6 C py 392 2.357067 17 H s
382 -2.279648 16 H s 353 2.113057 14 N s
178 -1.991622 7 H s 208 -1.940209 9 N s
Vector 86 Occ=0.000000D+00 E= 8.214309D-02
MO Center= -3.4D-02, -2.1D-01, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.515360 1 C py 160 -4.709805 6 C px
101 3.763211 4 C s 208 -3.629137 9 N s
103 2.609631 4 C py 132 2.377644 5 C py
73 -2.263509 3 C px 178 -2.215708 7 H s
353 2.204734 14 N s 162 2.119765 6 C pz
Vector 87 Occ=0.000000D+00 E= 8.752594D-02
MO Center= 1.4D-01, -9.2D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.196931 10 C s 16 -5.232238 1 C py
101 -4.553145 4 C s 208 -2.835887 9 N s
266 2.825854 11 N s 104 2.399044 4 C pz
295 2.200184 12 N s 17 1.983092 1 C pz
239 -1.984236 10 C py 162 -1.845864 6 C pz
Vector 88 Occ=0.000000D+00 E= 8.916742D-02
MO Center= -9.5D-01, -1.3D+00, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.268973 14 N s 237 5.145193 10 C s
295 -4.375247 12 N s 160 -3.315939 6 C px
208 -3.093159 9 N s 162 2.918620 6 C pz
131 2.903362 5 C px 567 2.816110 24 O s
133 -2.616967 5 C pz 102 -2.443694 4 C px
Vector 89 Occ=0.000000D+00 E= 9.489264D-02
MO Center= 2.9D-01, -8.2D-01, -6.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.778141 1 C py 208 -7.336106 9 N s
101 6.937660 4 C s 188 -6.764062 8 H s
103 6.031088 4 C py 266 -6.041136 11 N s
353 -5.753884 14 N s 131 5.193560 5 C px
44 4.546232 2 C px 382 -3.584915 16 H s
Vector 90 Occ=0.000000D+00 E= 9.761686D-02
MO Center= -6.4D-01, -7.5D-01, -7.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.905045 10 C s 15 -7.007348 1 C px
16 -6.448233 1 C py 131 -5.551357 5 C px
73 -5.314061 3 C px 101 -5.070152 4 C s
160 5.042586 6 C px 178 -4.922328 7 H s
74 -4.398122 3 C py 188 4.300988 8 H s
Vector 91 Occ=0.000000D+00 E= 1.040791D-01
MO Center= -7.3D-02, -1.1D+00, -6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.382101 5 C px 73 6.238309 3 C px
178 5.082555 7 H s 188 -4.813401 8 H s
102 -3.516300 4 C px 160 -3.309553 6 C px
353 2.972376 14 N s 74 2.857540 3 C py
237 2.588168 10 C s 15 2.371055 1 C px
Vector 92 Occ=0.000000D+00 E= 1.066090D-01
MO Center= 4.1D-01, -5.6D-02, -7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.029290 18 O s 295 4.606811 12 N s
353 -3.511543 14 N s 266 3.133704 11 N s
354 -2.541955 14 N px 470 -2.527118 20 O s
355 2.304465 14 N py 46 -1.976139 2 C pz
268 -1.932925 11 N py 392 1.923868 17 H s
Vector 93 Occ=0.000000D+00 E= 1.106110D-01
MO Center= -9.9D-01, 2.1D-01, -6.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.854078 10 C s 16 7.015593 1 C py
101 6.051608 4 C s 266 -5.307159 11 N s
74 4.752287 3 C py 178 4.577885 7 H s
211 4.350566 9 N pz 73 3.824708 3 C px
103 -3.055813 4 C py 295 2.948318 12 N s
Vector 94 Occ=0.000000D+00 E= 1.144857D-01
MO Center= -5.6D-01, -7.7D-01, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.271176 10 C s 101 -6.935494 4 C s
160 6.064957 6 C px 131 -5.974911 5 C px
178 5.431600 7 H s 266 5.278068 11 N s
208 -5.143117 9 N s 14 -4.855987 1 C s
188 4.828588 8 H s 72 -3.638922 3 C s
Vector 95 Occ=0.000000D+00 E= 1.170796D-01
MO Center= -2.4D-01, 4.2D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.900174 10 C s 295 -4.515175 12 N s
382 -3.498516 16 H s 103 2.740682 4 C py
268 2.724929 11 N py 17 2.660072 1 C pz
499 -2.631199 21 O s 211 2.495955 9 N pz
131 -2.467379 5 C px 44 -2.338389 2 C px
Vector 96 Occ=0.000000D+00 E= 1.246028D-01
MO Center= 5.3D-01, -1.6D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.355098 11 N py 470 5.140476 20 O s
353 4.341738 14 N s 15 3.799775 1 C px
499 -3.788683 21 O s 16 3.206523 1 C py
160 -3.213058 6 C px 101 3.187902 4 C s
44 -2.464999 2 C px 266 -2.313198 11 N s
Vector 97 Occ=0.000000D+00 E= 1.295066D-01
MO Center= -3.8D-01, 1.3D+00, -8.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.450556 9 N s 266 -8.777401 11 N s
17 -6.396069 1 C pz 382 -5.805724 16 H s
237 -4.860804 10 C s 162 4.763789 6 C pz
160 4.651597 6 C px 372 4.603680 15 H s
211 4.274618 9 N pz 46 4.119330 2 C pz
Vector 98 Occ=0.000000D+00 E= 1.342152D-01
MO Center= 2.5D-01, 7.8D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.366759 1 C py 101 17.261842 4 C s
266 -10.299441 11 N s 237 -9.287043 10 C s
160 -9.104844 6 C px 132 5.999282 5 C py
43 -5.570174 2 C s 74 5.000838 3 C py
159 -4.772094 6 C s 240 -4.712896 10 C pz
Vector 99 Occ=0.000000D+00 E= 1.360389D-01
MO Center= -9.4D-01, -6.7D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.136443 2 C px 101 8.456533 4 C s
16 8.144732 1 C py 15 -6.822928 1 C px
132 6.396196 5 C py 73 -6.255846 3 C px
266 -6.153056 11 N s 567 -6.085180 24 O s
159 -4.873589 6 C s 103 -4.754631 4 C py
Vector 100 Occ=0.000000D+00 E= 1.366661D-01
MO Center= -5.5D-01, 2.7D-01, -2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.916057 11 N s 208 -6.514655 9 N s
162 6.480286 6 C pz 16 -6.045323 1 C py
101 -5.811316 4 C s 392 -4.569019 17 H s
133 -4.534664 5 C pz 238 4.523437 10 C px
17 -4.102127 1 C pz 104 3.984730 4 C pz
Vector 101 Occ=0.000000D+00 E= 1.454089D-01
MO Center= -6.1D-01, 6.4D-01, -2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.503537 1 C py 208 -12.042148 9 N s
101 11.339493 4 C s 160 -9.808858 6 C px
353 8.861566 14 N s 237 -8.754327 10 C s
162 5.901426 6 C pz 74 5.640026 3 C py
43 -5.362014 2 C s 46 5.042411 2 C pz
Vector 102 Occ=0.000000D+00 E= 1.473950D-01
MO Center= -2.8D-01, -1.5D-01, -7.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.186739 1 C py 101 10.915843 4 C s
44 8.788711 2 C px 132 7.360459 5 C py
15 -7.190983 1 C px 237 -6.824711 10 C s
102 5.596225 4 C px 159 -5.559817 6 C s
266 -5.252278 11 N s 538 -5.265925 23 O s
Vector 103 Occ=0.000000D+00 E= 1.541496D-01
MO Center= -2.9D-01, -4.1D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.548562 1 C px 131 4.936026 5 C px
160 -4.895305 6 C px 44 -4.622171 2 C px
188 -4.264601 8 H s 567 4.014471 24 O s
296 3.557977 12 N px 46 -3.092660 2 C pz
295 -2.959512 12 N s 353 2.924868 14 N s
Vector 104 Occ=0.000000D+00 E= 1.559520D-01
MO Center= 4.6D-01, 2.4D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.145053 14 N s 237 -7.918412 10 C s
266 7.578735 11 N s 208 -7.320232 9 N s
160 -6.288156 6 C px 499 -5.317547 21 O s
470 5.229870 20 O s 103 4.346784 4 C py
268 4.084044 11 N py 269 -3.958357 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.594722D-01
MO Center= 4.6D-01, 7.2D-01, -9.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.175172 2 C px 353 -7.044242 14 N s
45 -6.437161 2 C py 441 6.341691 19 O s
295 5.917904 12 N s 392 5.234942 17 H s
16 5.018410 1 C py 101 4.355775 4 C s
132 4.230844 5 C py 74 3.856181 3 C py
Vector 106 Occ=0.000000D+00 E= 1.653134D-01
MO Center= -2.5D-01, 3.8D-01, -6.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.646194 1 C py 101 13.871916 4 C s
266 -10.824847 11 N s 74 8.037160 3 C py
295 -7.811321 12 N s 132 6.800127 5 C py
160 -6.377944 6 C px 237 -5.592822 10 C s
441 -4.540752 19 O s 103 -4.422489 4 C py
Vector 107 Occ=0.000000D+00 E= 1.724816D-01
MO Center= 7.6D-01, 8.3D-02, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.363976 18 O s 266 6.238906 11 N s
46 -5.914757 2 C pz 208 -5.939659 9 N s
103 -4.881089 4 C py 353 -4.802846 14 N s
355 4.541178 14 N py 538 -4.262169 23 O s
237 -4.226922 10 C s 441 -3.892454 19 O s
Vector 108 Occ=0.000000D+00 E= 1.757210D-01
MO Center= -6.9D-01, 2.3D-02, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.365896 6 C px 208 12.171933 9 N s
353 -10.078675 14 N s 17 -6.914998 1 C pz
266 -5.987665 11 N s 15 -4.894610 1 C px
16 -4.627338 1 C py 46 4.252433 2 C pz
75 -4.074700 3 C pz 211 3.967373 9 N pz
Vector 109 Occ=0.000000D+00 E= 1.798378D-01
MO Center= -2.1D-01, -1.3D+00, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.184104 11 N s 103 -10.358810 4 C py
295 8.776827 12 N s 162 -7.828408 6 C pz
45 -6.489409 2 C py 17 6.439356 1 C pz
16 -6.180858 1 C py 353 -6.139895 14 N s
101 -5.912943 4 C s 44 5.862634 2 C px
Vector 110 Occ=0.000000D+00 E= 1.820608D-01
MO Center= -5.0D-01, -5.5D-01, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.191501 12 N s 16 14.799867 1 C py
44 12.911225 2 C px 101 12.857238 4 C s
266 -9.837572 11 N s 46 -9.152532 2 C pz
538 -7.772548 23 O s 159 -7.706244 6 C s
45 -7.607892 2 C py 43 -7.439897 2 C s
Vector 111 Occ=0.000000D+00 E= 1.862596D-01
MO Center= -4.9D-01, -7.6D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.256262 12 N s 44 12.316350 2 C px
208 10.389475 9 N s 15 -9.647226 1 C px
160 9.666768 6 C px 17 -5.451626 1 C pz
567 -5.044497 24 O s 237 -4.936318 10 C s
16 -4.839553 1 C py 73 -4.271525 3 C px
Vector 112 Occ=0.000000D+00 E= 1.870592D-01
MO Center= 4.2D-02, -7.8D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.271141 14 N s 160 -10.214648 6 C px
162 9.781265 6 C pz 17 -7.878517 1 C pz
161 -7.558887 6 C py 132 6.872860 5 C py
103 -6.664800 4 C py 295 -6.377153 12 N s
441 -5.898418 19 O s 74 5.160735 3 C py
Vector 113 Occ=0.000000D+00 E= 1.954762D-01
MO Center= -3.1D-01, 5.0D-01, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.106277 10 C s 266 14.066896 11 N s
101 -13.505869 4 C s 16 -12.941634 1 C py
208 -10.208431 9 N s 160 7.087386 6 C px
132 -5.872142 5 C py 162 -5.604795 6 C pz
268 -5.129797 11 N py 353 -4.773109 14 N s
Vector 114 Occ=0.000000D+00 E= 2.088795D-01
MO Center= 1.0D+00, -2.4D-02, -4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.512231 14 N s 266 10.395765 11 N s
160 -9.695684 6 C px 101 -9.574707 4 C s
16 -9.398073 1 C py 412 -7.064218 18 O s
355 -5.715422 14 N py 15 5.297768 1 C px
72 -5.143884 3 C s 44 -4.722464 2 C px
Vector 115 Occ=0.000000D+00 E= 2.099452D-01
MO Center= 1.3D-01, -1.3D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.827135 1 C py 101 15.215187 4 C s
295 -11.409940 12 N s 208 -9.176264 9 N s
237 -8.760135 10 C s 353 -7.742170 14 N s
132 6.684197 5 C py 72 5.782227 3 C s
14 5.417908 1 C s 268 5.286415 11 N py
Vector 116 Occ=0.000000D+00 E= 2.142667D-01
MO Center= -2.0D-01, -3.4D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.284509 1 C py 101 11.058446 4 C s
44 7.571310 2 C px 17 -6.529245 1 C pz
353 -6.520458 14 N s 266 -6.158103 11 N s
295 5.591356 12 N s 132 5.281451 5 C py
160 4.333900 6 C px 162 4.198844 6 C pz
Vector 117 Occ=0.000000D+00 E= 2.204814D-01
MO Center= 6.9D-01, -5.2D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.917934 2 C px 295 8.740254 12 N s
46 -7.555069 2 C pz 17 7.104288 1 C pz
131 5.791111 5 C px 188 -5.715134 8 H s
15 -5.450347 1 C px 45 -4.712003 2 C py
159 -4.613478 6 C s 161 -3.843239 6 C py
Vector 118 Occ=0.000000D+00 E= 2.236727D-01
MO Center= -2.3D-01, -3.8D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.994982 1 C py 101 9.672137 4 C s
237 -6.607722 10 C s 353 6.402905 14 N s
538 -5.856566 23 O s 160 -5.801187 6 C px
74 5.542789 3 C py 295 5.114585 12 N s
297 5.040272 12 N py 44 4.932688 2 C px
Vector 119 Occ=0.000000D+00 E= 2.287318D-01
MO Center= -3.1D-01, -6.7D-01, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.851209 1 C py 15 -10.993980 1 C px
101 10.193168 4 C s 44 9.723673 2 C px
17 -9.317352 1 C pz 160 8.986977 6 C px
266 -7.907240 11 N s 46 6.597844 2 C pz
159 -6.035528 6 C s 178 5.770408 7 H s
Vector 120 Occ=0.000000D+00 E= 2.314713D-01
MO Center= -2.8D-01, 6.4D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.028628 14 N s 17 -9.716620 1 C pz
162 7.104148 6 C pz 266 -6.768000 11 N s
160 -6.113391 6 C px 46 5.973059 2 C pz
295 5.851050 12 N s 237 5.357142 10 C s
470 -5.212929 20 O s 43 -5.174730 2 C s
Vector 121 Occ=0.000000D+00 E= 2.403106D-01
MO Center= -9.7D-02, 1.8D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.176987 6 C px 16 -12.484652 1 C py
101 -9.778059 4 C s 353 -8.939958 14 N s
15 -8.259293 1 C px 131 -7.120536 5 C px
43 6.525497 2 C s 161 4.207075 6 C py
295 -4.049659 12 N s 132 -3.859081 5 C py
Vector 122 Occ=0.000000D+00 E= 2.435195D-01
MO Center= -6.6D-01, -1.3D+00, -7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.831370 1 C py 237 -10.281644 10 C s
45 9.010071 2 C py 103 8.116197 4 C py
101 7.661568 4 C s 208 -5.579647 9 N s
132 5.257397 5 C py 74 -5.003805 3 C py
297 -4.764824 12 N py 97 -2.970917 4 C s
Vector 123 Occ=0.000000D+00 E= 2.484358D-01
MO Center= -1.1D+00, 2.5D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.056397 1 C px 44 -7.640890 2 C px
160 -5.940063 6 C px 296 5.639601 12 N px
538 -4.655707 23 O s 567 4.300372 24 O s
161 3.825250 6 C py 297 3.716712 12 N py
73 3.679705 3 C px 354 3.678751 14 N px
Vector 124 Occ=0.000000D+00 E= 2.517249D-01
MO Center= -5.0D-01, -4.5D-01, -7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.153944 1 C py 101 12.008545 4 C s
44 8.608669 2 C px 17 -8.347474 1 C pz
295 8.129878 12 N s 162 7.903851 6 C pz
74 7.560128 3 C py 45 -7.359662 2 C py
237 -6.643189 10 C s 131 6.589637 5 C px
Vector 125 Occ=0.000000D+00 E= 2.580240D-01
MO Center= 6.4D-01, -5.4D-02, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.163616 10 C s 266 -11.292199 11 N s
132 6.057492 5 C py 161 -5.195013 6 C py
17 4.815565 1 C pz 188 4.686952 8 H s
208 4.614949 9 N s 210 -4.543361 9 N py
159 -4.396097 6 C s 131 -3.999706 5 C px
Vector 126 Occ=0.000000D+00 E= 2.600315D-01
MO Center= -1.6D-01, -8.5D-01, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.726158 1 C py 101 24.620177 4 C s
208 -17.297708 9 N s 160 -13.512363 6 C px
17 13.299692 1 C pz 74 12.170402 3 C py
15 11.819386 1 C px 132 11.094379 5 C py
131 10.945411 5 C px 266 -10.720776 11 N s
Vector 127 Occ=0.000000D+00 E= 2.627749D-01
MO Center= -3.8D-01, -2.5D-02, -2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 17.892381 10 C s 16 -17.102747 1 C py
101 -15.236952 4 C s 266 9.524554 11 N s
295 8.765529 12 N s 132 -6.651231 5 C py
45 -5.629427 2 C py 14 -5.155825 1 C s
72 -5.026539 3 C s 103 -4.367152 4 C py
Vector 128 Occ=0.000000D+00 E= 2.704694D-01
MO Center= 8.6D-02, 4.9D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.943711 9 N s 16 -10.734770 1 C py
44 -9.357681 2 C px 17 -8.435708 1 C pz
46 7.823428 2 C pz 101 -6.538627 4 C s
295 -6.490573 12 N s 237 -5.832793 10 C s
15 5.773357 1 C px 162 5.377144 6 C pz
Vector 129 Occ=0.000000D+00 E= 2.775441D-01
MO Center= 6.2D-02, -6.9D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.792884 9 N s 17 10.548678 1 C pz
162 -8.504232 6 C pz 46 -7.866513 2 C pz
266 -7.197928 11 N s 15 6.288674 1 C px
233 -5.897586 10 C s 353 -5.536821 14 N s
131 4.921228 5 C px 160 -4.297064 6 C px
Vector 130 Occ=0.000000D+00 E= 2.790881D-01
MO Center= -3.7D-01, -4.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 13.989836 1 C pz 237 -9.112180 10 C s
46 -8.987548 2 C pz 162 -8.311246 6 C pz
233 -6.049777 10 C s 295 5.811554 12 N s
211 -5.589065 9 N pz 104 -4.749978 4 C pz
208 4.681024 9 N s 75 4.508297 3 C pz
Vector 131 Occ=0.000000D+00 E= 2.847939D-01
MO Center= 1.9D-01, -4.2D-03, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.708365 9 N s 16 -20.221937 1 C py
101 -17.282989 4 C s 353 15.186529 14 N s
15 -14.726108 1 C px 161 -12.325576 6 C py
131 -7.879244 5 C px 355 7.716894 14 N py
103 -7.414738 4 C py 441 -6.893834 19 O s
Vector 132 Occ=0.000000D+00 E= 2.910224D-01
MO Center= 5.4D-01, -3.0D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.404637 14 N s 161 -7.902348 6 C py
441 -7.048870 19 O s 355 6.465862 14 N py
73 6.330380 3 C px 44 -6.173045 2 C px
237 5.588034 10 C s 14 -5.494316 1 C s
268 -5.360881 11 N py 162 5.163447 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.939313D-01
MO Center= -3.4D-01, -1.7D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.649626 3 C px 131 10.889286 5 C px
15 8.621641 1 C px 102 -7.938199 4 C px
266 6.807728 11 N s 353 -6.809202 14 N s
188 -6.216028 8 H s 178 6.126293 7 H s
160 -5.798830 6 C px 44 -5.270814 2 C px
Vector 134 Occ=0.000000D+00 E= 2.971532D-01
MO Center= -1.2D+00, -4.7D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.888070 12 N s 16 11.010286 1 C py
101 9.978477 4 C s 266 -9.771429 11 N s
43 -8.828055 2 C s 15 8.683199 1 C px
132 6.636244 5 C py 74 5.833852 3 C py
160 -5.134569 6 C px 46 -5.066513 2 C pz
Vector 135 Occ=0.000000D+00 E= 2.976552D-01
MO Center= -1.3D-01, -4.6D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.914803 9 N s 16 -15.480138 1 C py
101 -10.569065 4 C s 131 -9.735282 5 C px
160 9.690548 6 C px 15 -6.074999 1 C px
103 -5.923584 4 C py 324 -5.615503 13 O s
237 5.128673 10 C s 130 -4.582201 5 C s
Vector 136 Occ=0.000000D+00 E= 3.020791D-01
MO Center= 7.6D-01, -4.9D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.917727 14 N s 15 -7.401982 1 C px
355 -5.456296 14 N py 208 -5.393706 9 N s
44 5.320793 2 C px 412 -5.028879 18 O s
160 4.722904 6 C px 354 -4.077152 14 N px
10 3.999379 1 C s 266 3.891603 11 N s
Vector 137 Occ=0.000000D+00 E= 3.130176D-01
MO Center= 9.3D-01, 8.0D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.741598 11 N s 208 -12.022478 9 N s
353 -7.878279 14 N s 101 -7.699545 4 C s
237 7.329285 10 C s 269 -6.116921 11 N pz
43 5.680941 2 C s 74 -5.244556 3 C py
16 -5.216107 1 C py 15 -5.171127 1 C px
Vector 138 Occ=0.000000D+00 E= 3.137100D-01
MO Center= -1.7D-01, 7.2D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.808331 9 N s 266 -11.399673 11 N s
353 -7.998376 14 N s 16 -7.419521 1 C py
295 6.673289 12 N s 161 6.127384 6 C py
73 5.509057 3 C px 44 -5.400958 2 C px
237 -5.351084 10 C s 15 5.273450 1 C px
Vector 139 Occ=0.000000D+00 E= 3.147576D-01
MO Center= -7.5D-01, -7.9D-01, 3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.273306 1 C py 15 11.357622 1 C px
101 10.930978 4 C s 295 10.901275 12 N s
208 -10.078434 9 N s 296 9.865760 12 N px
160 -8.830497 6 C px 43 -8.075794 2 C s
74 7.392903 3 C py 324 -6.993907 13 O s
Vector 140 Occ=0.000000D+00 E= 3.172645D-01
MO Center= 5.4D-01, 6.4D-02, -6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.729491 6 C py 132 -6.853866 5 C py
210 6.876862 9 N py 208 -6.613980 9 N s
354 -4.458526 14 N px 17 4.356416 1 C pz
266 -4.117295 11 N s 73 4.074902 3 C px
46 -3.953031 2 C pz 15 3.926562 1 C px
Vector 141 Occ=0.000000D+00 E= 3.206118D-01
MO Center= -7.0D-02, 2.1D-01, -6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.893206 9 N s 266 -11.894210 11 N s
44 10.198643 2 C px 160 9.449344 6 C px
15 -8.960599 1 C px 45 -7.406621 2 C py
17 -6.780936 1 C pz 295 6.458488 12 N s
269 6.275949 11 N pz 354 -6.172727 14 N px
Vector 142 Occ=0.000000D+00 E= 3.257659D-01
MO Center= 3.1D-01, 8.5D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 36.513346 11 N s 208 -19.398082 9 N s
211 -11.729536 9 N pz 161 -9.202404 6 C py
101 -8.544508 4 C s 268 -8.422008 11 N py
269 -8.395058 11 N pz 103 -5.931220 4 C py
210 -5.479838 9 N py 353 5.227533 14 N s
Vector 143 Occ=0.000000D+00 E= 3.333445D-01
MO Center= -5.3D-02, 1.0D+00, 1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.872664 11 N s 101 -8.781051 4 C s
210 -8.540039 9 N py 211 -7.877932 9 N pz
17 6.458216 1 C pz 16 -5.657571 1 C py
132 -5.111388 5 C py 162 -5.134547 6 C pz
45 -4.705285 2 C py 295 4.649140 12 N s
Vector 144 Occ=0.000000D+00 E= 3.353352D-01
MO Center= -3.9D-01, 4.3D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.968679 10 C s 210 -14.852334 9 N py
101 -12.443454 4 C s 16 -9.595504 1 C py
44 -8.899214 2 C px 266 8.421889 11 N s
160 8.367100 6 C px 353 -8.259109 14 N s
208 7.911790 9 N s 10 -6.976978 1 C s
Vector 145 Occ=0.000000D+00 E= 3.408180D-01
MO Center= -3.2D-01, -5.0D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.586496 3 C py 160 -5.830394 6 C px
295 -5.533320 12 N s 266 4.883020 11 N s
268 -4.871531 11 N py 131 4.617864 5 C px
353 -4.578756 14 N s 103 -4.439361 4 C py
441 4.328783 19 O s 15 4.042541 1 C px
Vector 146 Occ=0.000000D+00 E= 3.488087D-01
MO Center= 4.7D-01, -1.8D-01, 4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.209032 11 N s 16 -36.371353 1 C py
101 -35.505354 4 C s 160 13.951616 6 C px
159 10.438109 6 C s 14 -10.357153 1 C s
43 10.192847 2 C s 211 -9.857726 9 N pz
132 -9.290356 5 C py 297 8.658493 12 N py
Vector 147 Occ=0.000000D+00 E= 3.499934D-01
MO Center= 6.4D-02, -5.3D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.376624 10 C s 208 9.971088 9 N s
16 -9.499892 1 C py 353 -9.380711 14 N s
441 7.350091 19 O s 15 7.095113 1 C px
44 -7.015923 2 C px 355 -6.796398 14 N py
103 -6.336977 4 C py 324 -6.224831 13 O s
Vector 148 Occ=0.000000D+00 E= 3.575129D-01
MO Center= 9.4D-01, -5.7D-02, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.665036 6 C px 16 -13.120009 1 C py
355 7.536107 14 N py 15 -7.440971 1 C px
208 6.975061 9 N s 101 -6.806067 4 C s
43 6.762802 2 C s 354 -5.706086 14 N px
441 -4.990278 19 O s 269 4.660076 11 N pz
Vector 149 Occ=0.000000D+00 E= 3.593334D-01
MO Center= -1.3D+00, -4.1D-01, -4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.901606 11 N s 208 -14.687057 9 N s
44 14.142248 2 C px 16 13.637034 1 C py
353 11.667277 14 N s 45 -11.328185 2 C py
159 -9.006155 6 C s 15 -7.769497 1 C px
74 6.904645 3 C py 211 -6.765035 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.646186D-01
MO Center= 1.6D-01, 9.5D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.262593 11 N s 208 -19.341861 9 N s
211 -12.101576 9 N pz 295 10.373029 12 N s
101 -10.062192 4 C s 268 -9.733480 11 N py
15 7.257264 1 C px 16 -7.164050 1 C py
160 -6.885727 6 C px 470 -5.314520 20 O s
Vector 151 Occ=0.000000D+00 E= 3.672178D-01
MO Center= -3.6D-01, 8.3D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.032827 11 N s 208 -11.253478 9 N s
237 -9.683806 10 C s 210 -7.714105 9 N py
353 7.656726 14 N s 160 -7.487312 6 C px
297 6.560157 12 N py 268 5.989634 11 N py
295 5.991608 12 N s 161 -5.759023 6 C py
Vector 152 Occ=0.000000D+00 E= 3.694572D-01
MO Center= 5.1D-01, -1.6D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.547685 11 N s 16 -19.953391 1 C py
101 -18.706712 4 C s 103 -16.667159 4 C py
45 -14.983537 2 C py 161 -13.393278 6 C py
295 12.162683 12 N s 14 -9.823506 1 C s
211 -8.784506 9 N pz 74 8.417326 3 C py
Vector 153 Occ=0.000000D+00 E= 3.772105D-01
MO Center= -2.5D-01, -5.3D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.606655 9 N s 16 -10.484691 1 C py
45 -10.213488 2 C py 103 -9.613517 4 C py
295 8.366793 12 N s 17 -7.932106 1 C pz
74 6.463801 3 C py 101 -5.798188 4 C s
441 -5.233884 19 O s 162 4.961370 6 C pz
Vector 154 Occ=0.000000D+00 E= 3.851017D-01
MO Center= 8.8D-02, 1.1D+00, 9.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.995855 9 N s 16 -15.499705 1 C py
101 -14.200678 4 C s 103 -13.835975 4 C py
499 -9.872317 21 O s 45 -9.777402 2 C py
266 9.604827 11 N s 161 -8.490196 6 C py
269 7.955964 11 N pz 353 7.908277 14 N s
Vector 155 Occ=0.000000D+00 E= 3.877007D-01
MO Center= 3.5D-01, 4.8D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 54.628219 11 N s 101 -42.113906 4 C s
16 -36.829229 1 C py 237 19.441724 10 C s
211 -16.326093 9 N pz 44 -14.595042 2 C px
268 -13.619943 11 N py 14 -13.423202 1 C s
72 -12.907638 3 C s 132 -12.763477 5 C py
Vector 156 Occ=0.000000D+00 E= 3.958634D-01
MO Center= -9.1D-01, 1.7D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 28.297987 12 N s 101 26.538213 4 C s
16 25.232776 1 C py 266 -18.485334 11 N s
160 -16.129602 6 C px 43 -13.640095 2 C s
567 -12.882161 24 O s 353 11.662501 14 N s
237 -10.971835 10 C s 132 9.935405 5 C py
Vector 157 Occ=0.000000D+00 E= 4.037114D-01
MO Center= 4.4D-01, 5.2D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.824617 1 C py 101 20.058279 4 C s
208 -19.628955 9 N s 160 -14.141998 6 C px
353 -13.923847 14 N s 15 13.304665 1 C px
470 -8.891503 20 O s 131 8.787972 5 C px
268 -7.875896 11 N py 132 7.682735 5 C py
Vector 158 Occ=0.000000D+00 E= 4.055386D-01
MO Center= 1.6D-01, 6.1D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 23.890410 14 N s 16 18.784725 1 C py
208 -18.229373 9 N s 44 16.977073 2 C px
101 13.059008 4 C s 17 12.566289 1 C pz
159 -9.872335 6 C s 46 -9.738807 2 C pz
211 -9.407130 9 N pz 237 9.262330 10 C s
Vector 159 Occ=0.000000D+00 E= 4.146633D-01
MO Center= 3.7D-01, 5.7D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.022990 6 C px 353 -21.009113 14 N s
295 18.777081 12 N s 15 -13.898597 1 C px
44 13.613188 2 C px 101 -13.476318 4 C s
266 13.330059 11 N s 16 -11.182966 1 C py
412 10.888458 18 O s 208 10.293993 9 N s
Vector 160 Occ=0.000000D+00 E= 4.174238D-01
MO Center= 4.0D-02, 2.4D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 34.250233 9 N s 16 -30.006928 1 C py
101 -23.336032 4 C s 353 17.063568 14 N s
295 16.042317 12 N s 237 13.407598 10 C s
269 10.851170 11 N pz 132 -8.902916 5 C py
14 -8.696015 1 C s 72 -8.688158 3 C s
Vector 161 Occ=0.000000D+00 E= 4.271444D-01
MO Center= -6.0D-02, -6.1D-03, 2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.590258 11 N s 353 -16.190222 14 N s
211 -11.388951 9 N pz 17 11.113694 1 C pz
208 -10.704616 9 N s 160 10.256108 6 C px
101 -9.334502 4 C s 441 8.835607 19 O s
161 8.493171 6 C py 162 -8.417481 6 C pz
Vector 162 Occ=0.000000D+00 E= 4.391679D-01
MO Center= -3.9D-01, -5.3D-02, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.381990 6 C px 15 -9.517633 1 C px
266 -9.130248 11 N s 237 8.266953 10 C s
208 7.434353 9 N s 44 6.977799 2 C px
68 -6.157350 3 C s 210 -6.036526 9 N py
45 -5.903036 2 C py 162 -5.718493 6 C pz
Vector 163 Occ=0.000000D+00 E= 4.453716D-01
MO Center= 1.4D-01, 5.0D-01, 8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.949679 11 N s 470 11.892982 20 O s
237 -9.406287 10 C s 499 -9.149554 21 O s
101 -9.072873 4 C s 16 -9.023028 1 C py
155 7.116387 6 C s 39 6.318356 2 C s
268 5.847849 11 N py 441 5.861959 19 O s
Vector 164 Occ=0.000000D+00 E= 4.489572D-01
MO Center= -1.5D-01, 7.4D-02, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.414456 11 N s 101 -14.615554 4 C s
44 -13.331696 2 C px 470 -12.704535 20 O s
17 -9.960716 1 C pz 74 -9.582321 3 C py
16 -9.153137 1 C py 160 -9.157272 6 C px
46 8.967729 2 C pz 353 8.311080 14 N s
Vector 165 Occ=0.000000D+00 E= 4.574607D-01
MO Center= -3.7D-01, -6.7D-01, 7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.367733 1 C py 101 16.606588 4 C s
208 -11.183152 9 N s 538 -7.539772 23 O s
74 6.953711 3 C py 441 6.041006 19 O s
72 5.674656 3 C s 132 5.421564 5 C py
237 -5.382371 10 C s 266 -5.097243 11 N s
Vector 166 Occ=0.000000D+00 E= 4.622652D-01
MO Center= -2.0D-01, -5.9D-01, -7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.352484 12 N s 538 -10.801103 23 O s
266 10.614759 11 N s 441 -10.165037 19 O s
10 -9.178431 1 C s 353 9.079098 14 N s
68 -8.009683 3 C s 45 -7.709733 2 C py
499 -7.144487 21 O s 210 -7.002991 9 N py
Vector 167 Occ=0.000000D+00 E= 4.674918D-01
MO Center= -1.1D+00, -1.9D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 17.060640 23 O s 295 -11.403871 12 N s
567 -9.164499 24 O s 297 -8.725807 12 N py
160 -8.499513 6 C px 45 7.179151 2 C py
298 -6.904023 12 N pz 44 -6.225517 2 C px
15 5.650194 1 C px 16 4.563174 1 C py
Vector 168 Occ=0.000000D+00 E= 4.737894D-01
MO Center= 4.0D-01, 1.1D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.168548 14 N s 210 13.444688 9 N py
441 -11.445065 19 O s 160 -10.733582 6 C px
16 9.623869 1 C py 101 8.934886 4 C s
39 8.017525 2 C s 295 -7.673416 12 N s
266 -6.769508 11 N s 268 -6.608422 11 N py
Vector 169 Occ=0.000000D+00 E= 4.804060D-01
MO Center= 6.8D-02, -4.2D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.440952 19 O s 567 -10.825069 24 O s
16 10.458478 1 C py 412 -10.211425 18 O s
295 10.140903 12 N s 44 9.870726 2 C px
208 -9.260027 9 N s 470 -9.258931 20 O s
68 -8.587683 3 C s 268 -8.501251 11 N py
Vector 170 Occ=0.000000D+00 E= 4.830367D-01
MO Center= 1.7D-03, -3.3D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.498301 11 N s 412 -13.026402 18 O s
567 13.045186 24 O s 160 -12.208634 6 C px
44 -10.498294 2 C px 15 10.379010 1 C px
353 10.269850 14 N s 470 -10.313298 20 O s
538 -10.169861 23 O s 296 9.729328 12 N px
Vector 171 Occ=0.000000D+00 E= 4.933364D-01
MO Center= -2.4D-01, 6.5D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.960875 11 N s 16 -23.210248 1 C py
101 -22.025635 4 C s 499 -17.295695 21 O s
268 11.481555 11 N py 538 10.410371 23 O s
470 10.073728 20 O s 155 -8.998669 6 C s
237 8.849729 10 C s 210 -8.786240 9 N py
Vector 172 Occ=0.000000D+00 E= 5.011872D-01
MO Center= -6.0D-01, -1.3D-01, -7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 13.865425 24 O s 295 -12.164751 12 N s
44 -9.574161 2 C px 499 -8.481324 21 O s
266 8.039709 11 N s 237 7.977985 10 C s
101 -7.686879 4 C s 296 7.565024 12 N px
353 7.259692 14 N s 16 -6.980736 1 C py
center of mass
--------------
x = -0.06356535 y = -0.02640804 z = 0.04010205
moments of inertia (a.u.)
------------------
4059.948028079711 -179.125709378518 551.301988937642
-179.125709378518 3681.400733209095 -535.205831974796
551.301988937642 -535.205831974796 6174.077641783090
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.207522 4.861689 4.861689 -9.930899
1 0 1 0 -2.208693 1.484370 1.484370 -5.177433
1 0 0 1 -1.601646 -0.888934 -0.888934 0.176222
2 2 0 0 -88.973088 -779.177233 -779.177233 1469.381377
2 1 1 0 -5.518612 -43.846860 -43.846860 82.175108
2 1 0 1 0.785037 138.785421 138.785421 -276.785805
2 0 2 0 -67.977007 -902.214109 -902.214109 1736.451210
2 0 1 1 -3.711824 -130.414531 -130.414531 257.117238
2 0 0 2 -79.258271 -242.429985 -242.429985 405.601699
Line search:
step= 1.00 grad=-6.6D-05 hess= 2.9D-05 energy= -1015.931633 mode=downhill
new step= 1.14 predicted energy= -1015.931634
--------
Step 16
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.08073638 0.06427012 -0.15894990
2 C 6.0000 -1.28405363 -0.60169465 0.12099682
3 C 6.0000 -1.42133703 -1.97435654 0.02987318
4 C 6.0000 -0.31882799 -2.75350159 -0.30657286
5 C 6.0000 0.89834736 -2.13939805 -0.58060009
6 C 6.0000 0.98463370 -0.75891440 -0.53476049
7 H 1.0000 -2.37262167 -2.43654286 0.23845497
8 H 1.0000 1.77788119 -2.71223933 -0.83591551
9 N 7.0000 0.05956588 1.46826819 -0.09572769
10 C 6.0000 -0.40985175 2.38860917 -1.12588588
11 N 7.0000 0.49235002 2.00275908 1.10295746
12 N 7.0000 -2.49623127 0.14413209 0.53951464
13 O 8.0000 -0.49945898 -4.09476255 -0.35452329
14 N 7.0000 2.29014779 -0.17817365 -0.91591637
15 H 1.0000 -1.21904516 3.00778792 -0.74552874
16 H 1.0000 -0.76376504 1.78684775 -1.95789303
17 H 1.0000 0.40906433 3.01729780 -1.46524838
18 O 8.0000 3.28693636 -0.76589399 -0.52588271
19 O 8.0000 2.28060937 0.81811607 -1.62198248
20 O 8.0000 0.83077944 1.20650866 1.97239427
21 O 8.0000 0.51366211 3.21999216 1.17402106
22 H 1.0000 0.32219702 -4.54581794 -0.57067881
23 O 8.0000 -2.34498307 1.18806427 1.15177575
24 O 8.0000 -3.57336259 -0.35656138 0.24601443
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1423.9690258446
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.9455440040 -5.1967018376 0.1476400634
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.34476E-07
Largest S eigenvalue : 6.03627E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.34D-07 5.29D-07 5.61D-07 2.07D-06 4.03D-06 6.04D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 6537.3
Time prior to 1st pass: 6537.4
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9316057131 -2.44D+03 4.47D-05 1.97D-04 6562.6
d= 0,ls=0.0,diis 2 -1015.9316334912 -2.78D-05 7.16D-06 4.17D-06 6584.1
d= 0,ls=0.0,diis 3 -1015.9316331651 3.26D-07 4.38D-06 9.73D-06 6605.6
Total DFT energy = -1015.931633165110
One electron energy = -4216.103375646453
Coulomb energy = 1904.067951024185
Exchange-Corr. energy = -127.865234387408
Nuclear repulsion energy = 1423.969025844567
Numeric. integr. density = 131.999955511059
Total iterative time = 68.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023668D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452893 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274589D+00
MO Center= 2.4D+00, -6.0D-02, -9.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.385969 14 N s 404 0.263115 18 O s
433 0.263673 19 O s 349 0.173720 14 N s
437 0.153383 19 O s 408 0.152390 18 O s
Vector 20 Occ=2.000000D+00 E=-1.272780D+00
MO Center= -2.6D+00, 3.0D-01, 6.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.385800 12 N s 530 0.265520 23 O s
559 0.259679 24 O s 291 0.166249 12 N s
534 0.156754 23 O s
Vector 21 Occ=2.000000D+00 E=-1.261920D+00
MO Center= 5.1D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401450 11 N s 491 0.250695 21 O s
462 0.238508 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129923D+00
MO Center= -3.4D-01, -3.9D+00, -3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505062 13 O s 320 0.349434 13 O s
312 -0.171486 13 O s
Vector 23 Occ=2.000000D+00 E=-1.102038D+00
MO Center= 2.6D+00, -5.2D-02, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.355630 18 O s 433 0.355725 19 O s
408 -0.243380 18 O s 437 0.243872 19 O s
347 0.155375 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100027D+00
MO Center= -2.7D+00, 3.0D-01, 6.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.356470 24 O s 530 -0.352183 23 O s
534 -0.249540 23 O s 563 0.248658 24 O s
289 -0.151824 12 N py
Vector 25 Occ=2.000000D+00 E=-1.080147D+00
MO Center= 5.9D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350003 21 O s 462 -0.347967 20 O s
466 -0.257252 20 O s 495 0.253748 21 O s
260 0.202247 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015899D+00
MO Center= 9.2D-02, 1.2D+00, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401286 9 N s 204 0.246144 9 N s
6 0.178666 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415776D-01
MO Center= -1.0D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221382 6 C s 35 0.212582 2 C s
122 0.185284 5 C s 64 0.179486 3 C s
200 -0.155353 9 N s
Vector 28 Occ=2.000000D+00 E=-8.769132D-01
MO Center= -1.6D-01, -7.4D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263211 2 C s 151 -0.255682 6 C s
353 0.167713 14 N s 64 0.164858 3 C s
295 -0.160341 12 N s 122 -0.155481 5 C s
Vector 29 Occ=2.000000D+00 E=-8.351198D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278759 4 C s 6 -0.179104 1 C s
122 0.172954 5 C s 64 0.169643 3 C s
Vector 30 Occ=2.000000D+00 E=-7.740974D-01
MO Center= -5.2D-03, 1.0D+00, -4.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.199174 10 C s 258 -0.196204 11 N s
6 0.172900 1 C s
Vector 31 Occ=2.000000D+00 E=-7.706393D-01
MO Center= -2.5D-01, 1.0D+00, -4.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.309511 10 C s 6 -0.192380 1 C s
10 -0.156585 1 C s
Vector 32 Occ=2.000000D+00 E=-7.564978D-01
MO Center= 2.9D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281220 5 C s 64 -0.260895 3 C s
345 -0.159490 14 N s
Vector 33 Occ=2.000000D+00 E=-6.991737D-01
MO Center= -4.4D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217745 4 C s 318 0.156767 13 O py
Vector 34 Occ=2.000000D+00 E=-6.495293D-01
MO Center= -2.2D-01, -6.0D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.149018 12 N s 8 -0.141672 1 C py
151 0.140478 6 C s
Vector 35 Occ=2.000000D+00 E=-6.386763D-01
MO Center= 2.1D-01, -2.8D-01, -3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218209 14 N s 408 -0.169764 18 O s
437 -0.166654 19 O s 404 -0.165573 18 O s
433 -0.160852 19 O s
Vector 36 Occ=2.000000D+00 E=-6.188924D-01
MO Center= 7.4D-02, -9.7D-01, -3.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.152961 19 O s
Vector 37 Occ=2.000000D+00 E=-5.977210D-01
MO Center= -3.2D-01, -3.6D-01, -7.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.229380 9 N s 534 -0.176424 23 O s
16 -0.153347 1 C py 530 -0.153092 23 O s
Vector 38 Occ=2.000000D+00 E=-5.866139D-01
MO Center= 5.6D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.301495 9 N s 466 -0.256676 20 O s
462 -0.237118 20 O s 258 0.232666 11 N s
495 -0.226153 21 O s 491 -0.203213 21 O s
266 -0.174882 11 N s 262 0.154779 11 N s
Vector 39 Occ=2.000000D+00 E=-5.800037D-01
MO Center= 3.2D-02, 1.9D-02, 2.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.200963 9 N s 353 0.164893 14 N s
290 0.150085 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.732109D-01
MO Center= -8.7D-01, -2.9D-01, 6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.214811 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.668690D-01
MO Center= 2.0D-01, 1.3D+00, 7.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.268701 11 N px 255 0.177088 11 N px
263 0.165040 11 N px
Vector 42 Occ=2.000000D+00 E=-5.637007D-01
MO Center= 1.7D+00, -1.1D-01, -6.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241781 14 N pz 435 0.170350 19 O py
437 0.167606 19 O s 408 -0.165471 18 O s
344 0.159063 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583329D-01
MO Center= -1.8D+00, -7.0D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237772 24 O s 559 0.200319 24 O s
288 0.181584 12 N px 560 -0.168030 24 O px
Vector 44 Occ=2.000000D+00 E=-5.548739D-01
MO Center= -4.7D-02, 1.7D+00, 1.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.180095 21 O s 260 -0.151319 11 N py
491 0.151840 21 O s
Vector 45 Occ=2.000000D+00 E=-5.493979D-01
MO Center= 9.1D-01, -1.0D-01, -4.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.201255 14 N py 437 -0.185666 19 O s
408 0.161116 18 O s
Vector 46 Occ=2.000000D+00 E=-5.314279D-01
MO Center= 4.5D-02, -3.7D-01, 5.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.155153 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158527D-01
MO Center= -2.2D-01, 6.1D-01, 6.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.172080 20 O s 495 -0.168964 21 O s
260 0.156124 11 N py
Vector 48 Occ=2.000000D+00 E=-4.866232D-01
MO Center= -5.6D-01, -2.9D-01, -8.7D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.158294 3 C py
Vector 49 Occ=2.000000D+00 E=-4.806117D-01
MO Center= -3.1D-01, -2.5D+00, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.237029 13 O pz 101 -0.210999 4 C s
323 0.205680 13 O pz 96 0.203313 4 C pz
16 -0.200619 1 C py 266 0.184674 11 N s
315 0.161533 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.721050D-01
MO Center= -6.5D-02, -9.5D-01, -3.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.139256 3 C px 230 0.135792 10 C px
186 0.128238 8 H s
Vector 51 Occ=2.000000D+00 E=-4.575378D-01
MO Center= -3.0D-01, 1.2D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.202054 10 C px 370 -0.161961 15 H s
Vector 52 Occ=2.000000D+00 E=-4.451432D-01
MO Center= -3.4D-01, 1.8D+00, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.224968 10 C py 380 -0.219884 16 H s
266 0.188314 11 N s 227 0.160992 10 C py
101 -0.153949 4 C s 235 0.151873 10 C py
379 -0.151456 16 H s
Vector 53 Occ=2.000000D+00 E=-4.360683D-01
MO Center= -4.1D-01, -3.2D+00, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.256980 13 O px 320 -0.221300 13 O s
321 0.201801 13 O px 313 0.180082 13 O px
94 -0.168801 4 C px 98 -0.162107 4 C px
Vector 54 Occ=2.000000D+00 E=-4.149864D-01
MO Center= -1.9D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.248171 11 N s 319 -0.226395 13 O pz
101 -0.208311 4 C s 323 -0.201592 13 O pz
16 -0.189062 1 C py 9 0.160838 1 C pz
154 0.156398 6 C pz 315 -0.154604 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.609998D-01
MO Center= 1.8D-01, -6.1D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.202902 18 O py 410 0.184491 18 O py
561 0.167057 24 O py 405 0.156120 18 O px
565 0.152420 24 O py
Vector 56 Occ=2.000000D+00 E=-3.569617D-01
MO Center= 2.1D+00, 1.7D-01, -9.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.323979 1 C py 101 0.243194 4 C s
436 0.238975 19 O pz 407 -0.226611 18 O pz
440 0.221302 19 O pz 160 -0.217374 6 C px
411 -0.202212 18 O pz 208 -0.169755 9 N s
432 0.164768 19 O pz 155 -0.162729 6 C s
Vector 57 Occ=2.000000D+00 E=-3.557434D-01
MO Center= -1.7D+00, 5.2D-01, 4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.220297 23 O pz 531 -0.212501 23 O px
537 0.204905 23 O pz 535 -0.199899 23 O px
529 0.152742 23 O pz
Vector 58 Occ=2.000000D+00 E=-3.525350D-01
MO Center= -1.2D+00, 3.3D-01, 9.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.228556 12 N s 562 0.207574 24 O pz
434 0.194946 19 O px 44 0.191588 2 C px
566 0.190901 24 O pz 438 0.180839 19 O px
45 -0.169766 2 C py 533 -0.162747 23 O pz
353 0.161537 14 N s 16 0.154405 1 C py
Vector 59 Occ=2.000000D+00 E=-3.504025D-01
MO Center= 6.6D-01, 2.6D-01, -4.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.218583 19 O px 438 0.203822 19 O px
160 -0.165967 6 C px 430 0.153100 19 O px
Vector 60 Occ=2.000000D+00 E=-3.441625D-01
MO Center= 4.8D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.404838 9 N s 494 0.276140 21 O pz
498 0.251503 21 O pz 16 -0.229158 1 C py
465 0.209941 20 O pz 101 -0.196334 4 C s
490 0.193609 21 O pz 469 0.181601 20 O pz
461 0.150574 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361032D-01
MO Center= -5.7D-01, -4.2D-02, -3.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.224393 24 O py 565 0.202513 24 O py
531 0.181340 23 O px 535 0.169724 23 O px
406 -0.168601 18 O py 557 0.156222 24 O py
410 -0.150003 18 O py
Vector 62 Occ=2.000000D+00 E=-3.276384D-01
MO Center= 4.2D-01, 2.1D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.282015 20 O px 492 -0.279471 21 O px
467 0.255561 20 O px 496 -0.253082 21 O px
459 0.194161 20 O px 488 -0.192319 21 O px
101 -0.158342 4 C s
Vector 63 Occ=2.000000D+00 E=-3.205382D-01
MO Center= 1.3D-01, -6.6D-01, -2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.162433 19 O px 125 -0.158168 5 C pz
438 0.156297 19 O px 38 0.154089 2 C pz
266 -0.153254 11 N s 208 0.152328 9 N s
Vector 64 Occ=2.000000D+00 E=-3.177478D-01
MO Center= 3.5D-01, 7.7D-01, 9.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.237434 20 O py 468 0.212226 20 O py
266 -0.210263 11 N s 494 -0.208877 21 O pz
498 -0.196024 21 O pz 10 0.190061 1 C s
460 0.166736 20 O py 208 0.163698 9 N s
469 0.153863 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.975250D-01
MO Center= 6.0D-02, 1.3D+00, 9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.305784 9 N px 205 0.300376 9 N px
197 0.205931 9 N px 11 -0.157165 1 C px
Vector 66 Occ=2.000000D+00 E=-2.916421D-01
MO Center= 3.0D-02, -3.4D-01, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.175589 1 C pz 319 0.167929 13 O pz
323 0.160984 13 O pz 494 -0.153374 21 O pz
464 0.150178 20 O py
Vector 67 Occ=0.000000D+00 E=-1.329044D-01
MO Center= -9.0D-01, -5.2D-01, 1.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.268397 1 C py 294 -0.218951 12 N pz
101 0.209437 4 C s 266 -0.197954 11 N s
129 -0.193609 5 C pz 290 -0.194123 12 N pz
71 0.182600 3 C pz 537 0.177199 23 O pz
566 0.170633 24 O pz 133 -0.165115 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.253320D-01
MO Center= 7.7D-01, -1.0D-01, -4.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.244598 1 C py 352 -0.242134 14 N pz
101 0.239119 4 C s 266 -0.226519 11 N s
13 0.223693 1 C pz 348 -0.211022 14 N pz
411 0.189143 18 O pz 440 0.176888 19 O pz
351 -0.170604 14 N py 407 0.166613 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.596407D-02
MO Center= 4.8D-01, 1.2D+00, 7.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.475576 14 N s 263 0.373406 11 N px
259 0.316293 11 N px 17 0.256964 1 C pz
496 -0.228836 21 O px 467 -0.220238 20 O px
255 0.211962 11 N px 492 -0.195742 21 O px
295 -0.192465 12 N s 162 -0.182460 6 C pz
Vector 70 Occ=0.000000D+00 E=-6.066987D-02
MO Center= 3.7D-01, -2.8D-01, -4.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.329763 1 C py 160 -0.304410 6 C px
100 -0.298738 4 C pz 17 -0.294188 1 C pz
162 0.295471 6 C pz 266 0.257337 11 N s
208 -0.247964 9 N s 158 0.234866 6 C pz
237 -0.222551 10 C s 44 -0.220716 2 C px
Vector 71 Occ=0.000000D+00 E=-5.514431D-02
MO Center= -7.1D-01, -8.6D-01, -8.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.472078 5 C pz 162 -0.445722 6 C pz
42 0.344917 2 C pz 46 0.343449 2 C pz
129 0.275011 5 C pz 353 -0.260421 14 N s
158 -0.234568 6 C pz 294 -0.229395 12 N pz
38 0.228135 2 C pz 290 -0.202992 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.075742D-02
MO Center= 9.2D-01, -4.6D+00, -7.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.227235 8 H s 518 1.070666 22 H s
131 -0.891118 5 C px 101 -0.692186 4 C s
517 0.623881 22 H s 160 0.569122 6 C px
103 0.507117 4 C py 295 -0.480543 12 N s
44 -0.455194 2 C px 97 -0.427225 4 C s
Vector 73 Occ=0.000000D+00 E=-1.263097D-02
MO Center= -9.9D-01, 5.0D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.192715 10 C s 382 -2.247368 16 H s
208 -1.398708 9 N s 178 -1.300695 7 H s
233 1.143627 10 C s 353 1.082014 14 N s
73 -1.049967 3 C px 160 -0.869000 6 C px
44 0.820385 2 C px 74 -0.716676 3 C py
Vector 74 Occ=0.000000D+00 E= 1.987109D-03
MO Center= 7.7D-01, -1.9D+00, -9.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.527193 8 H s 131 -2.781778 5 C px
16 -2.347655 1 C py 73 -2.319402 3 C px
178 -2.317083 7 H s 101 -1.911409 4 C s
208 1.654438 9 N s 237 -1.582589 10 C s
15 -1.574673 1 C px 160 1.512351 6 C px
Vector 75 Occ=0.000000D+00 E= 6.223782D-03
MO Center= -2.4D+00, -2.0D+00, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.152588 7 H s 73 2.940718 3 C px
44 -1.575767 2 C px 15 1.520910 1 C px
72 -1.511388 3 C s 131 1.147934 5 C px
101 -1.089920 4 C s 74 1.064053 3 C py
382 -1.060640 16 H s 160 -1.051511 6 C px
Vector 76 Occ=0.000000D+00 E= 1.100752D-02
MO Center= 3.0D-01, 3.6D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.813105 10 C s 188 3.350809 8 H s
160 2.799788 6 C px 131 -2.745887 5 C px
353 -1.620762 14 N s 15 -1.477275 1 C px
295 -1.475492 12 N s 392 -1.471837 17 H s
372 -1.412773 15 H s 103 -1.385253 4 C py
Vector 77 Occ=0.000000D+00 E= 2.693446D-02
MO Center= 1.1D-01, 7.2D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.167399 16 H s 295 2.883641 12 N s
17 1.940266 1 C pz 208 -1.935900 9 N s
392 -1.821786 17 H s 160 -1.505687 6 C px
46 -1.437760 2 C pz 211 -1.349507 9 N pz
372 -1.341533 15 H s 269 -1.316006 11 N pz
Vector 78 Occ=0.000000D+00 E= 3.286053D-02
MO Center= -2.6D-01, 2.1D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.451948 2 C px 160 3.178559 6 C px
295 2.591314 12 N s 353 -2.554500 14 N s
392 2.422027 17 H s 45 -1.864827 2 C py
372 -1.569002 15 H s 178 1.559154 7 H s
188 -1.512378 8 H s 15 -1.224663 1 C px
Vector 79 Occ=0.000000D+00 E= 3.789052D-02
MO Center= -6.2D-01, 3.0D-01, -5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.636380 15 H s 162 1.713545 6 C pz
392 -1.633741 17 H s 133 -1.445392 5 C pz
382 -1.198852 16 H s 16 1.171052 1 C py
295 -1.061638 12 N s 46 1.031262 2 C pz
45 1.006936 2 C py 238 1.000991 10 C px
Vector 80 Occ=0.000000D+00 E= 4.939017D-02
MO Center= -3.5D-01, 1.6D-01, -6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.804272 10 C s 103 3.675400 4 C py
44 -2.958804 2 C px 132 -2.586160 5 C py
101 -2.518021 4 C s 372 -2.124715 15 H s
188 -2.103339 8 H s 16 -2.044433 1 C py
518 2.044198 22 H s 15 1.964754 1 C px
Vector 81 Occ=0.000000D+00 E= 5.693653D-02
MO Center= 4.3D-01, -2.8D+00, -8.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.616283 5 C py 160 2.597773 6 C px
103 2.375379 4 C py 518 2.386105 22 H s
188 2.145016 8 H s 15 -2.077957 1 C px
178 2.073657 7 H s 324 1.948395 13 O s
372 1.955149 15 H s 159 -1.898254 6 C s
Vector 82 Occ=0.000000D+00 E= 6.089116D-02
MO Center= 2.2D-01, -4.7D-01, -9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.307957 6 C px 16 -3.539877 1 C py
237 3.448418 10 C s 353 -3.139841 14 N s
208 3.063057 9 N s 188 -2.952368 8 H s
15 -2.508616 1 C px 392 -2.512194 17 H s
162 -2.404708 6 C pz 178 -2.048135 7 H s
Vector 83 Occ=0.000000D+00 E= 6.756543D-02
MO Center= -8.7D-01, -1.2D+00, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.204921 1 C py 295 -4.096109 12 N s
266 -3.782264 11 N s 101 3.489176 4 C s
237 -3.292412 10 C s 103 3.214469 4 C py
44 -2.851314 2 C px 46 2.631078 2 C pz
45 2.537352 2 C py 162 2.506583 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.960858D-02
MO Center= 6.6D-02, -7.4D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.565560 1 C py 295 -2.154765 12 N s
372 -2.094219 15 H s 382 1.864707 16 H s
266 1.854837 11 N s 46 1.842659 2 C pz
101 1.775392 4 C s 353 1.700294 14 N s
470 -1.693712 20 O s 75 -1.676454 3 C pz
Vector 85 Occ=0.000000D+00 E= 7.544394D-02
MO Center= -4.1D-03, -1.0D+00, -8.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.588357 5 C py 188 3.431763 8 H s
295 -2.896521 12 N s 44 -2.388490 2 C px
161 -2.386867 6 C py 392 2.358396 17 H s
382 -2.279566 16 H s 353 2.113985 14 N s
178 -1.989529 7 H s 208 -1.955785 9 N s
Vector 86 Occ=0.000000D+00 E= 8.215945D-02
MO Center= -3.5D-02, -2.1D-01, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.509732 1 C py 160 -4.728739 6 C px
101 3.765761 4 C s 208 -3.628258 9 N s
103 2.604325 4 C py 132 2.380199 5 C py
73 -2.264265 3 C px 178 -2.222728 7 H s
353 2.205309 14 N s 162 2.118418 6 C pz
Vector 87 Occ=0.000000D+00 E= 8.750880D-02
MO Center= 1.4D-01, -9.2D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.210758 10 C s 16 -5.225807 1 C py
101 -4.548878 4 C s 208 -2.847844 9 N s
266 2.812168 11 N s 104 2.408970 4 C pz
295 2.163503 12 N s 239 -1.985449 10 C py
17 1.974319 1 C pz 162 -1.823687 6 C pz
Vector 88 Occ=0.000000D+00 E= 8.916463D-02
MO Center= -9.4D-01, -1.3D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.257598 14 N s 237 5.098667 10 C s
295 -4.369174 12 N s 160 -3.323736 6 C px
208 -3.097012 9 N s 131 2.929328 5 C px
162 2.936982 6 C pz 567 2.810750 24 O s
133 -2.619021 5 C pz 102 -2.443779 4 C px
Vector 89 Occ=0.000000D+00 E= 9.490985D-02
MO Center= 2.9D-01, -8.3D-01, -6.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.798438 1 C py 208 -7.328051 9 N s
101 6.961722 4 C s 188 -6.760409 8 H s
103 6.034173 4 C py 266 -6.050764 11 N s
353 -5.784451 14 N s 131 5.190894 5 C px
44 4.559269 2 C px 382 -3.577039 16 H s
Vector 90 Occ=0.000000D+00 E= 9.761275D-02
MO Center= -6.4D-01, -7.4D-01, -8.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.916229 10 C s 15 -7.010871 1 C px
16 -6.437519 1 C py 131 -5.556092 5 C px
73 -5.304360 3 C px 101 -5.075037 4 C s
160 5.056132 6 C px 178 -4.905867 7 H s
74 -4.386338 3 C py 188 4.304167 8 H s
Vector 91 Occ=0.000000D+00 E= 1.040717D-01
MO Center= -6.6D-02, -1.1D+00, -6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.414783 5 C px 73 6.250884 3 C px
178 5.086820 7 H s 188 -4.837738 8 H s
102 -3.523145 4 C px 160 -3.328941 6 C px
353 2.948776 14 N s 74 2.859626 3 C py
237 2.563651 10 C s 15 2.395438 1 C px
Vector 92 Occ=0.000000D+00 E= 1.066240D-01
MO Center= 4.1D-01, -5.6D-02, -7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.032294 18 O s 295 4.615861 12 N s
353 -3.526220 14 N s 266 3.145783 11 N s
354 -2.542827 14 N px 470 -2.526583 20 O s
355 2.291140 14 N py 46 -1.989146 2 C pz
268 -1.930636 11 N py 392 1.919351 17 H s
Vector 93 Occ=0.000000D+00 E= 1.106043D-01
MO Center= -9.9D-01, 2.2D-01, -6.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.852394 10 C s 16 6.989873 1 C py
101 6.047600 4 C s 266 -5.301899 11 N s
74 4.736856 3 C py 178 4.555398 7 H s
211 4.354233 9 N pz 73 3.814872 3 C px
103 -3.053898 4 C py 131 2.935197 5 C px
Vector 94 Occ=0.000000D+00 E= 1.144719D-01
MO Center= -5.7D-01, -7.7D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.350030 10 C s 101 -6.962301 4 C s
160 6.071000 6 C px 131 -5.974016 5 C px
178 5.458810 7 H s 266 5.285113 11 N s
208 -5.140243 9 N s 14 -4.863605 1 C s
188 4.822781 8 H s 72 -3.646011 3 C s
Vector 95 Occ=0.000000D+00 E= 1.170684D-01
MO Center= -2.4D-01, 4.1D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.829194 10 C s 295 -4.516883 12 N s
382 -3.502057 16 H s 103 2.752408 4 C py
268 2.724716 11 N py 17 2.655217 1 C pz
499 -2.623900 21 O s 211 2.489450 9 N pz
131 -2.456176 5 C px 44 -2.328979 2 C px
Vector 96 Occ=0.000000D+00 E= 1.245920D-01
MO Center= 5.3D-01, -1.6D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.347207 11 N py 470 5.137754 20 O s
353 4.335767 14 N s 15 3.799548 1 C px
499 -3.786854 21 O s 160 -3.208550 6 C px
16 3.186454 1 C py 101 3.172483 4 C s
44 -2.469083 2 C px 297 2.311230 12 N py
Vector 97 Occ=0.000000D+00 E= 1.294762D-01
MO Center= -3.8D-01, 1.3D+00, -8.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.458079 9 N s 266 -8.645841 11 N s
17 -6.427850 1 C pz 382 -5.770305 16 H s
237 -4.792209 10 C s 162 4.767265 6 C pz
160 4.712241 6 C px 372 4.585685 15 H s
211 4.243525 9 N pz 16 -4.141990 1 C py
Vector 98 Occ=0.000000D+00 E= 1.342166D-01
MO Center= 2.5D-01, 7.8D-01, -3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.325618 1 C py 101 17.258957 4 C s
266 -10.317175 11 N s 237 -9.291873 10 C s
160 -9.073296 6 C px 132 6.010426 5 C py
43 -5.559172 2 C s 74 4.988655 3 C py
159 -4.790025 6 C s 240 -4.723661 10 C pz
Vector 99 Occ=0.000000D+00 E= 1.359916D-01
MO Center= -9.4D-01, -6.7D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.116509 2 C px 101 8.504664 4 C s
16 8.182724 1 C py 15 -6.789906 1 C px
132 6.398142 5 C py 73 -6.227179 3 C px
266 -6.205288 11 N s 567 -6.063825 24 O s
159 -4.888512 6 C s 103 -4.749166 4 C py
Vector 100 Occ=0.000000D+00 E= 1.366440D-01
MO Center= -5.5D-01, 2.7D-01, -2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.944086 11 N s 208 -6.570443 9 N s
162 6.478428 6 C pz 16 -5.999089 1 C py
101 -5.786273 4 C s 392 -4.567399 17 H s
133 -4.524702 5 C pz 238 4.513061 10 C px
17 -4.096038 1 C pz 104 3.975223 4 C pz
Vector 101 Occ=0.000000D+00 E= 1.454235D-01
MO Center= -6.2D-01, 6.5D-01, -2.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.537450 1 C py 208 -12.035808 9 N s
101 11.381668 4 C s 160 -9.785335 6 C px
353 8.866499 14 N s 237 -8.812792 10 C s
162 5.886467 6 C pz 74 5.641571 3 C py
43 -5.368881 2 C s 46 5.016205 2 C pz
Vector 102 Occ=0.000000D+00 E= 1.474001D-01
MO Center= -2.7D-01, -1.5D-01, -8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.112282 1 C py 101 10.873213 4 C s
44 8.791289 2 C px 132 7.353225 5 C py
15 -7.236123 1 C px 237 -6.797280 10 C s
102 5.606346 4 C px 159 -5.559519 6 C s
266 -5.264934 11 N s 538 -5.261622 23 O s
Vector 103 Occ=0.000000D+00 E= 1.541826D-01
MO Center= -3.0D-01, -4.0D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.544137 1 C px 131 4.917317 5 C px
160 -4.880225 6 C px 44 -4.623983 2 C px
188 -4.248996 8 H s 567 4.022797 24 O s
296 3.563091 12 N px 46 -3.093687 2 C pz
295 -2.958266 12 N s 353 2.898142 14 N s
Vector 104 Occ=0.000000D+00 E= 1.559757D-01
MO Center= 4.5D-01, 2.4D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.167065 14 N s 237 -7.898331 10 C s
266 7.529193 11 N s 208 -7.289226 9 N s
160 -6.306692 6 C px 499 -5.316285 21 O s
470 5.226883 20 O s 103 4.348815 4 C py
268 4.091142 11 N py 269 -3.943728 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.594250D-01
MO Center= 4.6D-01, 7.1D-01, -9.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.178665 2 C px 353 -6.976300 14 N s
45 -6.443481 2 C py 441 6.340220 19 O s
295 5.893975 12 N s 392 5.216242 17 H s
16 5.067564 1 C py 101 4.393276 4 C s
132 4.254964 5 C py 74 3.876721 3 C py
Vector 106 Occ=0.000000D+00 E= 1.652709D-01
MO Center= -2.5D-01, 3.8D-01, -6.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.671039 1 C py 101 13.919214 4 C s
266 -10.849147 11 N s 74 8.033328 3 C py
295 -7.834990 12 N s 132 6.802395 5 C py
160 -6.428520 6 C px 237 -5.574492 10 C s
441 -4.561816 19 O s 43 -4.385660 2 C s
Vector 107 Occ=0.000000D+00 E= 1.724675D-01
MO Center= 7.6D-01, 8.1D-02, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.379719 18 O s 266 6.188449 11 N s
46 -5.896599 2 C pz 208 -5.905072 9 N s
103 -4.870048 4 C py 353 -4.787344 14 N s
355 4.533079 14 N py 538 -4.294424 23 O s
237 -4.242168 10 C s 441 -3.901544 19 O s
Vector 108 Occ=0.000000D+00 E= 1.757641D-01
MO Center= -6.9D-01, 2.0D-02, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.304591 6 C px 208 12.216971 9 N s
353 -10.007268 14 N s 17 -6.966327 1 C pz
266 -6.194617 11 N s 15 -4.888525 1 C px
16 -4.453674 1 C py 46 4.264351 2 C pz
75 -4.080465 3 C pz 211 4.043161 9 N pz
Vector 109 Occ=0.000000D+00 E= 1.799010D-01
MO Center= -2.1D-01, -1.3D+00, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.135165 11 N s 103 -10.355636 4 C py
295 8.829101 12 N s 162 -7.796849 6 C pz
45 -6.517425 2 C py 17 6.351655 1 C pz
16 -6.308416 1 C py 353 -6.283531 14 N s
101 -6.019641 4 C s 44 5.920311 2 C px
Vector 110 Occ=0.000000D+00 E= 1.820646D-01
MO Center= -5.0D-01, -5.5D-01, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.156600 12 N s 16 14.797946 1 C py
44 12.891479 2 C px 101 12.874716 4 C s
266 -9.825976 11 N s 46 -9.164220 2 C pz
159 -7.726572 6 C s 538 -7.741885 23 O s
45 -7.574244 2 C py 43 -7.446408 2 C s
Vector 111 Occ=0.000000D+00 E= 1.862690D-01
MO Center= -4.9D-01, -7.7D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.294820 12 N s 44 12.316910 2 C px
208 10.369553 9 N s 160 9.723132 6 C px
15 -9.627253 1 C px 17 -5.397372 1 C pz
567 -5.081364 24 O s 237 -4.980800 10 C s
16 -4.826102 1 C py 73 -4.268652 3 C px
Vector 112 Occ=0.000000D+00 E= 1.870483D-01
MO Center= 3.8D-02, -7.7D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.257354 14 N s 160 -10.093673 6 C px
162 9.789427 6 C pz 17 -7.928764 1 C pz
161 -7.557845 6 C py 132 6.812179 5 C py
103 -6.656122 4 C py 295 -6.225985 12 N s
441 -5.900846 19 O s 74 5.077247 3 C py
Vector 113 Occ=0.000000D+00 E= 1.954902D-01
MO Center= -3.1D-01, 5.0D-01, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.089714 10 C s 266 13.969681 11 N s
101 -13.460698 4 C s 16 -12.862225 1 C py
208 -10.199280 9 N s 160 7.200175 6 C px
132 -5.877778 5 C py 162 -5.627334 6 C pz
268 -5.115110 11 N py 353 -4.882687 14 N s
Vector 114 Occ=0.000000D+00 E= 2.088781D-01
MO Center= 1.0D+00, -2.2D-02, -3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.594091 14 N s 266 10.481595 11 N s
101 -9.813285 4 C s 16 -9.646273 1 C py
160 -9.666333 6 C px 412 -7.059778 18 O s
355 -5.703057 14 N py 15 5.284390 1 C px
72 -5.227324 3 C s 268 -4.763633 11 N py
Vector 115 Occ=0.000000D+00 E= 2.099226D-01
MO Center= 1.3D-01, -1.3D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.757990 1 C py 101 15.163928 4 C s
295 -11.293261 12 N s 208 -9.167372 9 N s
237 -8.708084 10 C s 353 -7.631574 14 N s
132 6.664392 5 C py 72 5.743278 3 C s
14 5.381259 1 C s 268 5.209363 11 N py
Vector 116 Occ=0.000000D+00 E= 2.142948D-01
MO Center= -2.0D-01, -3.4D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.209946 1 C py 101 11.022974 4 C s
44 7.513291 2 C px 17 -6.599880 1 C pz
353 -6.435161 14 N s 266 -6.171678 11 N s
295 5.662158 12 N s 132 5.274239 5 C py
162 4.254218 6 C pz 160 4.222719 6 C px
Vector 117 Occ=0.000000D+00 E= 2.205180D-01
MO Center= 6.8D-01, -5.2D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.943868 2 C px 295 8.759322 12 N s
46 -7.533046 2 C pz 17 7.084814 1 C pz
131 5.780911 5 C px 188 -5.708303 8 H s
15 -5.493138 1 C px 45 -4.744649 2 C py
159 -4.629048 6 C s 161 -3.872587 6 C py
Vector 118 Occ=0.000000D+00 E= 2.237371D-01
MO Center= -2.3D-01, -3.8D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.101989 1 C py 101 9.761685 4 C s
237 -6.636769 10 C s 353 6.431838 14 N s
538 -5.812323 23 O s 160 -5.727439 6 C px
74 5.585923 3 C py 295 5.088443 12 N s
44 5.041681 2 C px 297 4.998732 12 N py
Vector 119 Occ=0.000000D+00 E= 2.286962D-01
MO Center= -3.1D-01, -6.6D-01, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.749384 1 C py 15 -11.022438 1 C px
101 10.124127 4 C s 44 9.692542 2 C px
17 -9.355943 1 C pz 160 9.044721 6 C px
266 -7.901155 11 N s 46 6.646592 2 C pz
159 -6.027745 6 C s 178 5.760387 7 H s
Vector 120 Occ=0.000000D+00 E= 2.314682D-01
MO Center= -2.8D-01, 6.4D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.964325 14 N s 17 -9.664550 1 C pz
162 7.086009 6 C pz 266 -6.739389 11 N s
160 -6.116278 6 C px 46 5.911277 2 C pz
295 5.873687 12 N s 237 5.359540 10 C s
470 -5.212955 20 O s 43 -5.163357 2 C s
Vector 121 Occ=0.000000D+00 E= 2.403350D-01
MO Center= -9.6D-02, 1.8D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.232184 6 C px 16 -12.656674 1 C py
101 -9.921083 4 C s 353 -8.983901 14 N s
15 -8.251325 1 C px 131 -7.139286 5 C px
43 6.574901 2 C s 161 4.227782 6 C py
295 -4.031436 12 N s 132 -3.944597 5 C py
Vector 122 Occ=0.000000D+00 E= 2.435017D-01
MO Center= -6.6D-01, -1.3D+00, -7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.667633 1 C py 237 -10.296396 10 C s
45 9.066382 2 C py 103 8.119323 4 C py
101 7.538230 4 C s 208 -5.511721 9 N s
132 5.193201 5 C py 74 -5.044532 3 C py
297 -4.764636 12 N py 97 -2.990834 4 C s
Vector 123 Occ=0.000000D+00 E= 2.484454D-01
MO Center= -1.1D+00, 2.5D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.010758 1 C px 44 -7.602944 2 C px
160 -5.877859 6 C px 296 5.634761 12 N px
538 -4.665264 23 O s 567 4.298543 24 O s
161 3.786800 6 C py 297 3.739977 12 N py
73 3.657131 3 C px 354 3.675352 14 N px
Vector 124 Occ=0.000000D+00 E= 2.517165D-01
MO Center= -5.0D-01, -4.5D-01, -7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.067415 1 C py 101 11.953336 4 C s
44 8.597162 2 C px 17 -8.354553 1 C pz
295 8.083640 12 N s 162 7.888118 6 C pz
74 7.525139 3 C py 45 -7.335717 2 C py
237 -6.663973 10 C s 297 6.611104 12 N py
Vector 125 Occ=0.000000D+00 E= 2.579828D-01
MO Center= 6.4D-01, -4.7D-02, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.178944 10 C s 266 -11.282541 11 N s
132 6.034844 5 C py 161 -5.204220 6 C py
17 4.763520 1 C pz 188 4.661653 8 H s
208 4.630547 9 N s 210 -4.572803 9 N py
159 -4.377695 6 C s 43 -3.972837 2 C s
Vector 126 Occ=0.000000D+00 E= 2.600536D-01
MO Center= -1.6D-01, -8.5D-01, -8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.872403 1 C py 101 24.779089 4 C s
208 -17.435439 9 N s 160 -13.582954 6 C px
17 13.375334 1 C pz 74 12.157879 3 C py
15 11.850042 1 C px 132 11.153944 5 C py
131 10.967009 5 C px 266 -10.750397 11 N s
Vector 127 Occ=0.000000D+00 E= 2.627911D-01
MO Center= -3.8D-01, -3.9D-02, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 17.758977 10 C s 16 -16.967757 1 C py
101 -15.128136 4 C s 266 9.487795 11 N s
295 8.779805 12 N s 132 -6.604753 5 C py
45 -5.650164 2 C py 14 -5.123980 1 C s
72 -4.988261 3 C s 103 -4.409474 4 C py
Vector 128 Occ=0.000000D+00 E= 2.704139D-01
MO Center= 8.4D-02, 5.0D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.826385 9 N s 16 -10.563761 1 C py
44 -9.369166 2 C px 17 -8.288860 1 C pz
46 7.734312 2 C pz 295 -6.514715 12 N s
101 -6.392206 4 C s 237 -5.988365 10 C s
15 5.854267 1 C px 162 5.315110 6 C pz
Vector 129 Occ=0.000000D+00 E= 2.775644D-01
MO Center= 7.0D-02, -7.2D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.677637 9 N s 17 10.278732 1 C pz
162 -8.361217 6 C pz 46 -7.685356 2 C pz
266 -7.145538 11 N s 15 6.205713 1 C px
233 -5.771733 10 C s 353 -5.575076 14 N s
131 4.900786 5 C px 499 4.334999 21 O s
Vector 130 Occ=0.000000D+00 E= 2.791079D-01
MO Center= -3.8D-01, -4.4D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 14.209678 1 C pz 46 -9.172993 2 C pz
237 -9.156609 10 C s 162 -8.491372 6 C pz
233 -6.146280 10 C s 295 5.921570 12 N s
211 -5.640747 9 N pz 208 4.857123 9 N s
104 -4.713003 4 C pz 75 4.553485 3 C pz
Vector 131 Occ=0.000000D+00 E= 2.847618D-01
MO Center= 2.0D-01, 6.0D-04, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.655860 9 N s 16 -20.162150 1 C py
101 -17.246763 4 C s 353 15.280388 14 N s
15 -14.728627 1 C px 161 -12.313921 6 C py
131 -7.920603 5 C px 355 7.715733 14 N py
103 -7.407134 4 C py 441 -6.925946 19 O s
Vector 132 Occ=0.000000D+00 E= 2.910949D-01
MO Center= 5.3D-01, -3.1D-01, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.252771 14 N s 161 -7.851961 6 C py
441 -6.998681 19 O s 73 6.505824 3 C px
355 6.422273 14 N py 44 -6.245409 2 C px
237 5.575800 10 C s 14 -5.539358 1 C s
268 -5.405880 11 N py 162 5.117179 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.939056D-01
MO Center= -3.4D-01, -1.7D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.545654 3 C px 131 10.816076 5 C px
15 8.591630 1 C px 102 -7.870849 4 C px
353 -6.941298 14 N s 266 6.824511 11 N s
188 -6.205533 8 H s 178 6.076755 7 H s
160 -5.747803 6 C px 44 -5.211962 2 C px
Vector 134 Occ=0.000000D+00 E= 2.970894D-01
MO Center= -1.2D+00, -4.6D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.845004 12 N s 16 10.607625 1 C py
266 -9.854124 11 N s 101 9.744306 4 C s
43 -8.701865 2 C s 15 8.375270 1 C px
132 6.618659 5 C py 74 5.834641 3 C py
46 -5.227699 2 C pz 296 4.971394 12 N px
Vector 135 Occ=0.000000D+00 E= 2.976098D-01
MO Center= -1.6D-01, -4.8D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.040622 9 N s 16 -15.885838 1 C py
101 -10.940346 4 C s 160 9.906768 6 C px
131 -9.737678 5 C px 15 -6.373676 1 C px
103 -5.877419 4 C py 324 -5.685775 13 O s
237 5.245252 10 C s 130 -4.503553 5 C s
Vector 136 Occ=0.000000D+00 E= 3.020585D-01
MO Center= 7.6D-01, -4.8D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.923078 14 N s 15 -7.555446 1 C px
355 -5.475216 14 N py 44 5.362553 2 C px
208 -5.360024 9 N s 412 -5.052051 18 O s
160 4.860387 6 C px 354 -4.090996 14 N px
10 3.976336 1 C s 266 3.933496 11 N s
Vector 137 Occ=0.000000D+00 E= 3.130028D-01
MO Center= 1.0D+00, 7.2D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.225174 11 N s 208 -9.713871 9 N s
353 -8.788891 14 N s 101 -8.143428 4 C s
237 6.732324 10 C s 16 -6.295395 1 C py
269 -5.851416 11 N pz 43 5.792417 2 C s
74 -5.420405 3 C py 160 4.894986 6 C px
Vector 138 Occ=0.000000D+00 E= 3.136657D-01
MO Center= -3.0D-01, 7.9D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.538813 9 N s 266 -12.993195 11 N s
295 7.887413 12 N s 353 -6.789966 14 N s
15 6.500562 1 C px 237 -6.300687 10 C s
44 -6.071190 2 C px 161 6.000418 6 C py
73 5.967392 3 C px 16 -5.693465 1 C py
Vector 139 Occ=0.000000D+00 E= 3.147778D-01
MO Center= -6.9D-01, -7.8D-01, 3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.539871 1 C py 208 -11.317768 9 N s
15 10.975108 1 C px 101 10.893894 4 C s
295 10.334490 12 N s 296 9.666853 12 N px
160 -8.856696 6 C px 43 -7.971206 2 C s
74 7.325561 3 C py 324 -7.034485 13 O s
Vector 140 Occ=0.000000D+00 E= 3.173149D-01
MO Center= 5.5D-01, 5.9D-02, -7.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.744390 6 C py 210 6.921804 9 N py
132 -6.800154 5 C py 208 -6.627669 9 N s
354 -4.489201 14 N px 17 4.309193 1 C pz
266 -4.254345 11 N s 73 4.089181 3 C px
15 3.946490 1 C px 46 -3.927827 2 C pz
Vector 141 Occ=0.000000D+00 E= 3.205493D-01
MO Center= -6.7D-02, 2.3D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.110633 9 N s 266 -12.406442 11 N s
44 10.121154 2 C px 160 9.306238 6 C px
15 -8.796654 1 C px 45 -7.412270 2 C py
17 -6.893122 1 C pz 295 6.547926 12 N s
269 6.424376 11 N pz 354 -6.088163 14 N px
Vector 142 Occ=0.000000D+00 E= 3.257345D-01
MO Center= 3.2D-01, 8.4D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 36.495112 11 N s 208 -19.181421 9 N s
211 -11.749597 9 N pz 161 -9.221130 6 C py
101 -8.651987 4 C s 268 -8.455033 11 N py
269 -8.333240 11 N pz 103 -5.978787 4 C py
210 -5.445925 9 N py 353 5.245824 14 N s
Vector 143 Occ=0.000000D+00 E= 3.333652D-01
MO Center= -5.4D-02, 1.0D+00, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.451004 11 N s 101 -8.544322 4 C s
210 -8.468094 9 N py 211 -7.778692 9 N pz
17 6.456532 1 C pz 16 -5.442302 1 C py
162 -5.115398 6 C pz 132 -5.075765 5 C py
45 -4.693433 2 C py 295 4.714571 12 N s
Vector 144 Occ=0.000000D+00 E= 3.353275D-01
MO Center= -3.9D-01, 4.3D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.912519 10 C s 210 -14.821726 9 N py
101 -12.161467 4 C s 16 -9.245459 1 C py
44 -8.807593 2 C px 160 8.290483 6 C px
266 8.194798 11 N s 353 -8.235678 14 N s
208 7.801724 9 N s 10 -7.004836 1 C s
Vector 145 Occ=0.000000D+00 E= 3.408185D-01
MO Center= -3.2D-01, -5.1D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.592396 3 C py 160 -5.738703 6 C px
295 -5.522196 12 N s 266 4.993922 11 N s
268 -4.840778 11 N py 353 -4.597673 14 N s
131 4.572211 5 C px 103 -4.458768 4 C py
441 4.315052 19 O s 15 4.032058 1 C px
Vector 146 Occ=0.000000D+00 E= 3.488492D-01
MO Center= 4.6D-01, -1.8D-01, 3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.077150 11 N s 16 -36.387194 1 C py
101 -35.585288 4 C s 160 13.953108 6 C px
159 10.483217 6 C s 14 -10.361429 1 C s
43 10.183878 2 C s 211 -9.768069 9 N pz
132 -9.334369 5 C py 237 8.712190 10 C s
Vector 147 Occ=0.000000D+00 E= 3.499925D-01
MO Center= 8.8D-02, -5.3D-01, -9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.294838 10 C s 208 10.086993 9 N s
353 -9.473627 14 N s 16 -8.922564 1 C py
441 7.439770 19 O s 15 7.104489 1 C px
44 -6.913239 2 C px 266 -6.935345 11 N s
355 -6.848746 14 N py 324 -6.266245 13 O s
Vector 148 Occ=0.000000D+00 E= 3.575701D-01
MO Center= 9.6D-01, -6.2D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.820425 6 C px 16 -13.304503 1 C py
355 7.585646 14 N py 15 -7.517107 1 C px
101 -7.009850 4 C s 208 7.032963 9 N s
43 6.788700 2 C s 354 -5.753559 14 N px
441 -5.037067 19 O s 131 -4.686265 5 C px
Vector 149 Occ=0.000000D+00 E= 3.593444D-01
MO Center= -1.3D+00, -4.1D-01, -4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.884036 11 N s 208 -14.863072 9 N s
44 14.195254 2 C px 16 13.881576 1 C py
353 11.692684 14 N s 45 -11.294977 2 C py
159 -9.079785 6 C s 15 -7.762218 1 C px
74 6.904074 3 C py 211 -6.784922 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.644163D-01
MO Center= 1.9D-01, 9.4D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.203267 11 N s 208 -18.935730 9 N s
211 -12.095997 9 N pz 101 -10.561343 4 C s
295 10.182476 12 N s 268 -9.876390 11 N py
16 -7.737026 1 C py 15 7.219447 1 C px
160 -6.559679 6 C px 470 -5.374048 20 O s
Vector 151 Occ=0.000000D+00 E= 3.672170D-01
MO Center= -4.0D-01, 8.3D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.596991 11 N s 208 -11.455147 9 N s
237 -9.623714 10 C s 160 -7.724216 6 C px
353 7.684997 14 N s 210 -7.641023 9 N py
297 6.761831 12 N py 295 6.387419 12 N s
161 -5.930260 6 C py 268 5.722712 11 N py
Vector 152 Occ=0.000000D+00 E= 3.694385D-01
MO Center= 5.1D-01, -1.6D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.102173 11 N s 16 -19.824715 1 C py
101 -18.591655 4 C s 103 -16.604000 4 C py
45 -14.983345 2 C py 161 -13.343137 6 C py
295 12.044201 12 N s 14 -9.770904 1 C s
211 -8.602900 9 N pz 74 8.436628 3 C py
Vector 153 Occ=0.000000D+00 E= 3.771738D-01
MO Center= -2.6D-01, -5.4D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.604591 9 N s 16 -10.270185 1 C py
45 -10.199464 2 C py 103 -9.558276 4 C py
295 8.413138 12 N s 17 -7.892890 1 C pz
74 6.497778 3 C py 101 -5.566958 4 C s
441 -5.223026 19 O s 162 4.953282 6 C pz
Vector 154 Occ=0.000000D+00 E= 3.850635D-01
MO Center= 9.1D-02, 1.1D+00, 8.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.952804 9 N s 16 -16.157835 1 C py
101 -14.968265 4 C s 103 -13.891086 4 C py
266 10.468773 11 N s 45 -9.873767 2 C py
499 -9.857887 21 O s 161 -8.578969 6 C py
353 7.975627 14 N s 269 7.860011 11 N pz
Vector 155 Occ=0.000000D+00 E= 3.877173D-01
MO Center= 3.4D-01, 5.0D-01, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 54.301898 11 N s 101 -41.932834 4 C s
16 -36.589433 1 C py 237 19.410503 10 C s
211 -16.283582 9 N pz 44 -14.445742 2 C px
268 -13.617837 11 N py 14 -13.371465 1 C s
72 -12.802369 3 C s 132 -12.813100 5 C py
Vector 156 Occ=0.000000D+00 E= 3.957502D-01
MO Center= -9.0D-01, 1.5D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 28.249297 12 N s 101 26.839585 4 C s
16 25.657887 1 C py 266 -18.329803 11 N s
160 -16.440129 6 C px 43 -13.725311 2 C s
567 -12.873734 24 O s 353 11.744382 14 N s
237 -10.877004 10 C s 132 10.086347 5 C py
Vector 157 Occ=0.000000D+00 E= 4.036580D-01
MO Center= 4.2D-01, 5.0D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.375466 1 C py 101 20.395931 4 C s
208 -20.457999 9 N s 160 -14.427819 6 C px
15 12.790097 1 C px 353 -12.849905 14 N s
470 -9.064889 20 O s 131 9.017115 5 C px
268 -8.078334 11 N py 132 8.035754 5 C py
Vector 158 Occ=0.000000D+00 E= 4.055578D-01
MO Center= 1.8D-01, 6.4D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.512701 14 N s 208 -17.382142 9 N s
16 17.136955 1 C py 44 16.828847 2 C px
17 12.346955 1 C pz 101 11.813371 4 C s
159 -9.656658 6 C s 46 -9.462088 2 C pz
211 -9.449539 9 N pz 15 -9.364411 1 C px
Vector 159 Occ=0.000000D+00 E= 4.146476D-01
MO Center= 3.5D-01, 5.8D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 20.976746 6 C px 353 -20.868758 14 N s
295 19.027284 12 N s 15 -13.893015 1 C px
44 13.666431 2 C px 101 -13.492489 4 C s
266 13.098585 11 N s 16 -11.212200 1 C py
412 10.816400 18 O s 208 10.527313 9 N s
Vector 160 Occ=0.000000D+00 E= 4.173662D-01
MO Center= 6.0D-02, 2.4D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 34.127194 9 N s 16 -29.606364 1 C py
101 -22.964153 4 C s 353 17.471673 14 N s
295 15.857587 12 N s 237 13.377741 10 C s
269 10.834055 11 N pz 132 -8.756358 5 C py
14 -8.613054 1 C s 72 -8.615809 3 C s
Vector 161 Occ=0.000000D+00 E= 4.270982D-01
MO Center= -7.2D-02, -7.2D-03, 3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.698864 11 N s 353 -16.027559 14 N s
211 -11.437308 9 N pz 17 11.022677 1 C pz
208 -10.447589 9 N s 160 10.342926 6 C px
101 -9.655788 4 C s 441 8.773787 19 O s
161 8.409300 6 C py 162 -8.403941 6 C pz
Vector 162 Occ=0.000000D+00 E= 4.390295D-01
MO Center= -3.9D-01, -4.8D-02, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.343409 6 C px 15 -9.489510 1 C px
266 -9.119002 11 N s 237 8.325460 10 C s
208 7.400799 9 N s 44 6.964603 2 C px
68 -6.134568 3 C s 210 -6.074496 9 N py
45 -5.865951 2 C py 162 -5.736679 6 C pz
Vector 163 Occ=0.000000D+00 E= 4.453338D-01
MO Center= 1.4D-01, 4.9D-01, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.147102 11 N s 470 11.762025 20 O s
237 -9.340231 10 C s 101 -9.246775 4 C s
499 -9.197052 21 O s 16 -9.129804 1 C py
155 7.151794 6 C s 39 6.371687 2 C s
126 -5.815903 5 C s 441 5.828672 19 O s
Vector 164 Occ=0.000000D+00 E= 4.489383D-01
MO Center= -1.4D-01, 7.5D-02, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.227504 11 N s 101 -14.491198 4 C s
44 -13.389986 2 C px 470 -12.869670 20 O s
17 -9.981087 1 C pz 74 -9.520497 3 C py
160 -9.280428 6 C px 16 -8.997005 1 C py
46 9.007709 2 C pz 353 8.376206 14 N s
Vector 165 Occ=0.000000D+00 E= 4.574738D-01
MO Center= -3.7D-01, -6.7D-01, 7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.451547 1 C py 101 16.672647 4 C s
208 -11.252495 9 N s 538 -7.465429 23 O s
74 6.941789 3 C py 441 6.085867 19 O s
72 5.684547 3 C s 132 5.450479 5 C py
237 -5.430458 10 C s 266 -5.031112 11 N s
Vector 166 Occ=0.000000D+00 E= 4.623300D-01
MO Center= -2.1D-01, -5.8D-01, -7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.406131 12 N s 538 -10.974218 23 O s
266 10.740971 11 N s 441 -10.154583 19 O s
10 -9.166833 1 C s 353 9.113628 14 N s
68 -8.050590 3 C s 45 -7.727648 2 C py
499 -7.191014 21 O s 210 -6.978265 9 N py
Vector 167 Occ=0.000000D+00 E= 4.675061D-01
MO Center= -1.0D+00, -1.9D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 16.914645 23 O s 295 -11.182287 12 N s
567 -9.163897 24 O s 160 -8.566812 6 C px
297 -8.607326 12 N py 45 7.093455 2 C py
298 -6.916959 12 N pz 44 -6.213691 2 C px
15 5.720955 1 C px 208 -4.597842 9 N s
Vector 168 Occ=0.000000D+00 E= 4.737488D-01
MO Center= 3.9D-01, 1.2D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.038609 14 N s 210 13.533681 9 N py
441 -11.331613 19 O s 160 -10.583403 6 C px
16 9.642842 1 C py 101 8.967793 4 C s
39 8.038110 2 C s 295 -7.666118 12 N s
266 -6.780875 11 N s 538 6.767167 23 O s
Vector 169 Occ=0.000000D+00 E= 4.803594D-01
MO Center= 4.7D-02, -4.3D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.388489 19 O s 567 -10.984208 24 O s
16 10.411136 1 C py 295 10.305898 12 N s
44 10.040511 2 C px 412 -10.023878 18 O s
208 -9.098487 9 N s 470 -9.107437 20 O s
68 -8.626648 3 C s 268 -8.413135 11 N py
Vector 170 Occ=0.000000D+00 E= 4.829103D-01
MO Center= 2.2D-02, -3.1D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.615094 11 N s 412 -13.126060 18 O s
567 12.918051 24 O s 160 -12.257433 6 C px
470 -10.494011 20 O s 15 10.337189 1 C px
44 -10.288963 2 C px 353 10.228978 14 N s
538 -10.137925 23 O s 296 9.654328 12 N px
Vector 171 Occ=0.000000D+00 E= 4.933646D-01
MO Center= -2.3D-01, 6.5D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.044940 11 N s 16 -23.177209 1 C py
101 -22.064345 4 C s 499 -17.323733 21 O s
268 11.451930 11 N py 538 10.313783 23 O s
470 10.061809 20 O s 155 -8.980327 6 C s
237 8.857237 10 C s 210 -8.729879 9 N py
Vector 172 Occ=0.000000D+00 E= 5.012243D-01
MO Center= -6.1D-01, -1.3D-01, -6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 13.836864 24 O s 295 -12.119678 12 N s
44 -9.493709 2 C px 499 -8.457475 21 O s
237 7.960997 10 C s 266 7.951776 11 N s
101 -7.613402 4 C s 296 7.530911 12 N px
353 7.226483 14 N s 16 -6.879418 1 C py
center of mass
--------------
x = -0.06368470 y = -0.02656839 z = 0.03986260
moments of inertia (a.u.)
------------------
4060.526595372437 -178.758076155788 551.493035460752
-178.758076155788 3681.757729132626 -535.186804813238
551.493035460752 -535.186804813238 6172.255823920124
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.206166 4.869689 4.869689 -9.945544
1 0 1 0 -2.209300 1.493701 1.493701 -5.196702
1 0 0 1 -1.599696 -0.873668 -0.873668 0.147640
2 2 0 0 -88.958106 -778.915022 -778.915022 1468.871938
2 1 1 0 -5.521308 -43.758689 -43.758689 81.996071
2 1 0 1 0.786145 138.833807 138.833807 -276.881469
2 0 2 0 -67.946637 -902.007171 -902.007171 1736.067704
2 0 1 1 -3.709606 -130.403314 -130.403314 257.097023
2 0 0 2 -79.284784 -242.783370 -242.783370 406.281957
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.152570 0.121453 -0.300372 0.000914 0.000145 0.001627
2 C -2.426510 -1.137038 0.228651 -0.000279 0.000426 -0.000418
3 C -2.685938 -3.730993 0.056452 -0.000447 -0.000328 -0.000669
4 C -0.602498 -5.203364 -0.579339 -0.000049 0.000519 -0.000016
5 C 1.697630 -4.042876 -1.097175 0.000364 -0.000464 0.000141
6 C 1.860688 -1.434140 -1.010551 0.000358 0.000100 -0.000382
7 H -4.483605 -4.604398 0.450615 0.000280 0.000065 0.000272
8 H 3.359708 -5.125389 -1.579651 -0.000183 0.000112 0.000095
9 N 0.112563 2.774625 -0.180899 -0.000907 0.000206 -0.000740
10 C -0.774508 4.513817 -2.127616 0.000183 0.000670 -0.000440
11 N 0.930407 3.784666 2.084287 -0.000103 0.000317 0.000025
12 N -4.717193 0.272370 1.019535 0.000342 0.000408 0.000381
13 O -0.943841 -7.737979 -0.669952 0.000659 -0.000773 -0.000347
14 N 4.327752 -0.336699 -1.730831 -0.000583 0.000029 -0.000142
15 H -2.303661 5.683895 -1.408845 0.000180 -0.000215 -0.000066
16 H -1.443307 3.376653 -3.699881 -0.000335 0.000045 0.000131
17 H 0.773019 5.701866 -2.768918 -0.000052 -0.000312 0.000001
18 O 6.211409 -1.447330 -0.993774 -0.000096 0.000326 -0.000052
19 O 4.309727 1.546015 -3.065102 0.000346 -0.000382 0.000042
20 O 1.569945 2.279971 3.727285 0.000190 -0.000611 0.000945
21 O 0.970681 6.084903 2.218578 0.000034 -0.000051 -0.000332
22 H 0.608864 -8.590350 -1.078427 -0.000726 0.000313 0.000204
23 O -4.431375 2.245116 2.176541 0.000243 -0.000076 -0.000133
24 O -6.752676 -0.673803 0.464900 -0.000334 -0.000470 -0.000129
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.99 |
----------------------------------------
| WALL | 0.03 | 65.42 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -1015.93163317 -3.7D-05 0.00112 0.00020 0.01505 0.06825 6871.5
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 1.40351 -0.00001
2 Stretch 1 6 1.39781 0.00030
3 Stretch 1 9 1.41241 -0.00005
4 Stretch 2 3 1.38252 0.00030
5 Stretch 2 12 1.48351 -0.00024
6 Stretch 3 4 1.39133 0.00003
7 Stretch 3 7 1.07799 -0.00022
8 Stretch 4 5 1.39059 0.00007
9 Stretch 4 13 1.35422 0.00047
10 Stretch 5 6 1.38394 0.00029
11 Stretch 5 8 1.08024 -0.00023
12 Stretch 6 14 1.47882 -0.00026
13 Stretch 9 10 1.45897 0.00039
14 Stretch 9 11 1.38197 0.00046
15 Stretch 10 15 1.08759 -0.00028
16 Stretch 10 16 1.08610 -0.00002
17 Stretch 10 17 1.08676 -0.00022
18 Stretch 11 20 1.22657 0.00112
19 Stretch 11 21 1.21949 -0.00007
20 Stretch 12 23 1.21964 -0.00010
21 Stretch 12 24 1.22354 0.00052
22 Stretch 13 22 0.96192 -0.00081
23 Stretch 14 18 1.22112 -0.00025
24 Stretch 14 19 1.22115 -0.00034
25 Bend 1 2 3 122.89525 0.00004
26 Bend 1 2 12 121.21633 -0.00001
27 Bend 1 6 5 123.28642 -0.00003
28 Bend 1 6 14 120.72230 0.00004
29 Bend 1 9 10 124.29762 0.00007
30 Bend 1 9 11 117.02588 -0.00013
31 Bend 2 1 6 115.31814 -0.00007
32 Bend 2 1 9 123.22384 -0.00006
33 Bend 2 3 4 119.55521 0.00004
34 Bend 2 3 7 120.03749 -0.00002
35 Bend 2 12 23 118.07378 -0.00010
36 Bend 2 12 24 116.48247 -0.00011
37 Bend 3 2 12 115.88836 -0.00002
38 Bend 3 4 5 119.60027 0.00006
39 Bend 3 4 13 117.22656 -0.00004
40 Bend 4 3 7 120.39547 -0.00003
41 Bend 4 5 6 119.24593 -0.00005
42 Bend 4 5 8 121.67231 0.00002
43 Bend 4 13 22 111.00483 0.00007
44 Bend 5 4 13 123.17256 -0.00001
45 Bend 5 6 14 115.99102 -0.00001
46 Bend 6 1 9 121.44818 0.00012
47 Bend 6 5 8 119.08017 0.00003
48 Bend 6 14 18 116.69854 0.00002
49 Bend 6 14 19 117.55007 0.00020
50 Bend 9 10 15 110.58410 -0.00005
51 Bend 9 10 16 107.23146 0.00004
52 Bend 9 10 17 110.05774 -0.00005
53 Bend 9 11 20 116.75411 0.00025
54 Bend 9 11 21 116.23556 -0.00030
55 Bend 10 9 11 117.98406 0.00007
56 Bend 15 10 16 109.93137 -0.00008
57 Bend 15 10 17 109.90827 0.00009
58 Bend 16 10 17 109.07796 0.00005
59 Bend 18 14 19 125.71312 -0.00022
60 Bend 20 11 21 127.00170 0.00006
61 Bend 23 12 24 125.44010 0.00021
62 Torsion 1 2 3 4 2.35374 0.00003
63 Torsion 1 2 3 7 -178.89263 -0.00007
64 Torsion 1 2 12 23 -29.58208 0.00005
65 Torsion 1 2 12 24 151.07464 0.00008
66 Torsion 1 6 5 4 3.30611 0.00010
67 Torsion 1 6 5 8 -177.14535 0.00002
68 Torsion 1 6 14 18 140.21650 -0.00006
69 Torsion 1 6 14 19 -41.90377 -0.00009
70 Torsion 1 9 10 15 113.59476 0.00006
71 Torsion 1 9 10 16 -6.25552 0.00016
72 Torsion 1 9 10 17 -124.78112 0.00011
73 Torsion 1 9 11 20 6.24486 -0.00012
74 Torsion 1 9 11 21 -174.74763 -0.00011
75 Torsion 2 1 6 5 -2.60221 -0.00007
76 Torsion 2 1 6 14 177.20817 -0.00011
77 Torsion 2 1 9 10 -77.93601 0.00004
78 Torsion 2 1 9 11 92.31019 0.00010
79 Torsion 2 3 4 5 -1.65329 -0.00001
80 Torsion 2 3 4 13 178.62331 0.00000
81 Torsion 3 2 1 6 -0.26602 0.00001
82 Torsion 3 2 1 9 178.60597 -0.00016
83 Torsion 3 2 12 23 150.33484 0.00003
84 Torsion 3 2 12 24 -29.00843 0.00006
85 Torsion 3 4 5 6 -1.05777 -0.00006
86 Torsion 3 4 5 8 179.40583 0.00002
87 Torsion 3 4 13 22 -178.42775 0.00001
88 Torsion 4 3 2 12 -177.56165 0.00006
89 Torsion 4 5 6 14 -176.51253 0.00013
90 Torsion 5 4 3 7 179.59762 0.00010
91 Torsion 5 4 13 22 1.85958 0.00001
92 Torsion 5 6 1 9 178.50389 0.00010
93 Torsion 5 6 14 18 -39.95986 -0.00009
94 Torsion 5 6 14 19 137.91988 -0.00012
95 Torsion 6 1 2 12 179.64497 -0.00002
96 Torsion 6 1 9 10 100.86874 -0.00015
97 Torsion 6 1 9 11 -88.88505 -0.00009
98 Torsion 6 5 4 13 178.64839 -0.00006
99 Torsion 7 3 2 12 1.19199 -0.00004
100 Torsion 7 3 4 13 -0.12578 0.00010
101 Torsion 8 5 4 13 -0.88801 0.00002
102 Torsion 8 5 6 14 3.03600 0.00005
103 Torsion 9 1 2 12 -1.48304 -0.00019
104 Torsion 9 1 6 14 -1.68574 0.00007
105 Torsion 10 9 11 20 177.12572 -0.00006
106 Torsion 10 9 11 21 -3.86677 -0.00005
107 Torsion 11 9 10 15 -56.56529 0.00002
108 Torsion 11 9 10 16 -176.41557 0.00011
109 Torsion 11 9 10 17 65.05882 0.00006
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.34578E-07
Largest S eigenvalue : 6.04485E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.35D-07 5.29D-07 5.62D-07 2.07D-06 4.03D-06 6.04D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 6669.2
Time prior to 1st pass: 6669.2
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9315289530 -2.44D+03 1.26D-04 8.15D-04 6694.4
d= 0,ls=0.0,diis 2 -1015.9316510596 -1.22D-04 2.40D-05 3.70D-05 6716.0
d= 0,ls=0.0,diis 3 -1015.9316307954 2.03D-05 1.81D-05 2.61D-04 6737.6
d= 0,ls=0.0,diis 4 -1015.9316549890 -2.42D-05 3.22D-06 3.33D-06 6759.3
d= 0,ls=0.0,diis 5 -1015.9316551980 -2.09D-07 1.41D-06 1.31D-06 6781.0
Total DFT energy = -1015.931655198038
One electron energy = -4216.206847557576
Coulomb energy = 1904.121531123135
Exchange-Corr. energy = -127.865810506585
Nuclear repulsion energy = 1424.019471742988
Numeric. integr. density = 131.999956806455
Total iterative time = 111.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023660D+01
MO Center= -4.2D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565249 10 C s 225 0.452893 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274218D+00
MO Center= 2.4D+00, -5.6D-02, -9.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.384219 14 N s 404 0.262069 18 O s
433 0.262167 19 O s 349 0.172449 14 N s
408 0.151832 18 O s 437 0.152426 19 O s
Vector 20 Occ=2.000000D+00 E=-1.272788D+00
MO Center= -2.6D+00, 2.9D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.384154 12 N s 530 0.264048 23 O s
559 0.259006 24 O s 291 0.165750 12 N s
534 0.155757 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262294D+00
MO Center= 5.2D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401096 11 N s 491 0.250114 21 O s
462 0.238971 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130447D+00
MO Center= -3.4D-01, -3.9D+00, -3.7D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505018 13 O s 320 0.349350 13 O s
312 -0.171466 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101818D+00
MO Center= 2.6D+00, -5.3D-02, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.355314 18 O s 433 0.355640 19 O s
408 -0.243249 18 O s 437 0.243818 19 O s
347 0.155550 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100017D+00
MO Center= -2.7D+00, 3.0D-01, 6.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.356022 24 O s 530 -0.352326 23 O s
534 -0.249450 23 O s 563 0.248273 24 O s
289 -0.151431 12 N py
Vector 25 Occ=2.000000D+00 E=-1.080530D+00
MO Center= 6.0D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350479 21 O s 462 -0.347366 20 O s
466 -0.256790 20 O s 495 0.253988 21 O s
260 0.202593 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015863D+00
MO Center= 9.4D-02, 1.2D+00, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401468 9 N s 204 0.246176 9 N s
6 0.178458 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415159D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221222 6 C s 35 0.212958 2 C s
122 0.185185 5 C s 64 0.179574 3 C s
200 -0.155171 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768637D-01
MO Center= -1.6D-01, -7.4D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263264 2 C s 151 -0.255617 6 C s
353 0.167026 14 N s 64 0.164440 3 C s
295 -0.160602 12 N s 122 -0.156112 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349562D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278686 4 C s 6 -0.179238 1 C s
122 0.172566 5 C s 64 0.170078 3 C s
Vector 30 Occ=2.000000D+00 E=-7.740234D-01
MO Center= -6.3D-03, 1.0D+00, -4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.194870 11 N s 229 -0.192695 10 C s
6 -0.176739 1 C s
Vector 31 Occ=2.000000D+00 E=-7.705148D-01
MO Center= -2.5D-01, 1.1D+00, -4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.313220 10 C s 6 -0.188765 1 C s
10 -0.154518 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563619D-01
MO Center= 3.6D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280661 5 C s 64 -0.260799 3 C s
345 -0.160370 14 N s
Vector 33 Occ=2.000000D+00 E=-6.992085D-01
MO Center= -4.5D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217784 4 C s 318 0.157404 13 O py
Vector 34 Occ=2.000000D+00 E=-6.495445D-01
MO Center= -2.2D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.147395 12 N s 8 -0.142516 1 C py
151 0.139828 6 C s
Vector 35 Occ=2.000000D+00 E=-6.386848D-01
MO Center= 2.1D-01, -2.8D-01, -3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218893 14 N s 408 -0.170443 18 O s
404 -0.166195 18 O s 437 -0.166699 19 O s
433 -0.160968 19 O s
Vector 36 Occ=2.000000D+00 E=-6.188845D-01
MO Center= 6.5D-02, -9.7D-01, -3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.152873 19 O s
Vector 37 Occ=2.000000D+00 E=-5.976571D-01
MO Center= -3.3D-01, -3.6D-01, -7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.229931 9 N s 534 -0.176049 23 O s
16 -0.153442 1 C py 530 -0.152776 23 O s
Vector 38 Occ=2.000000D+00 E=-5.866431D-01
MO Center= 5.7D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.298963 9 N s 466 -0.257108 20 O s
462 -0.237562 20 O s 258 0.233143 11 N s
495 -0.227256 21 O s 491 -0.204244 21 O s
266 -0.175317 11 N s 262 0.155036 11 N s
Vector 39 Occ=2.000000D+00 E=-5.799513D-01
MO Center= 1.5D-02, 1.2D-02, 2.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.199784 9 N s 353 0.165448 14 N s
290 0.152349 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731426D-01
MO Center= -8.6D-01, -3.0D-01, 5.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.212865 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.670153D-01
MO Center= 2.1D-01, 1.3D+00, 7.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.269178 11 N px 255 0.177414 11 N px
263 0.165307 11 N px
Vector 42 Occ=2.000000D+00 E=-5.635962D-01
MO Center= 1.7D+00, -1.1D-01, -6.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.242453 14 N pz 435 0.170381 19 O py
437 0.167306 19 O s 408 -0.164103 18 O s
344 0.159512 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583487D-01
MO Center= -1.8D+00, -7.0D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237354 24 O s 559 0.199922 24 O s
288 0.180920 12 N px 560 -0.168051 24 O px
Vector 44 Occ=2.000000D+00 E=-5.548167D-01
MO Center= -5.1D-02, 1.7D+00, 1.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.179679 21 O s 260 -0.151311 11 N py
491 0.151407 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492806D-01
MO Center= 9.2D-01, -1.1D-01, -4.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.201814 14 N py 437 -0.186888 19 O s
408 0.160777 18 O s
Vector 46 Occ=2.000000D+00 E=-5.314395D-01
MO Center= 4.8D-02, -3.7D-01, 5.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.156229 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158873D-01
MO Center= -2.1D-01, 6.1D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.172036 20 O s 495 -0.168681 21 O s
260 0.156097 11 N py
Vector 48 Occ=2.000000D+00 E=-4.866520D-01
MO Center= -5.6D-01, -3.2D-01, -1.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.157954 3 C py
Vector 49 Occ=2.000000D+00 E=-4.808055D-01
MO Center= -3.1D-01, -2.5D+00, -3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.236731 13 O pz 101 -0.210576 4 C s
323 0.205443 13 O pz 96 0.202768 4 C pz
16 -0.201250 1 C py 266 0.185330 11 N s
315 0.161313 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720407D-01
MO Center= -6.1D-02, -9.8D-01, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.138898 3 C px 230 0.134248 10 C px
186 0.128715 8 H s
Vector 51 Occ=2.000000D+00 E=-4.573319D-01
MO Center= -3.1D-01, 1.2D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.200392 10 C px 370 -0.163745 15 H s
Vector 52 Occ=2.000000D+00 E=-4.450868D-01
MO Center= -3.4D-01, 1.8D+00, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.224416 10 C py 380 -0.219153 16 H s
266 0.188155 11 N s 227 0.160570 10 C py
101 -0.153360 4 C s 235 0.151638 10 C py
379 -0.150930 16 H s
Vector 53 Occ=2.000000D+00 E=-4.360693D-01
MO Center= -4.1D-01, -3.2D+00, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.256176 13 O px 320 -0.220793 13 O s
321 0.201226 13 O px 313 0.179497 13 O px
94 -0.169675 4 C px 98 -0.162839 4 C px
Vector 54 Occ=2.000000D+00 E=-4.150362D-01
MO Center= -1.9D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.247791 11 N s 319 -0.225260 13 O pz
101 -0.205984 4 C s 323 -0.200577 13 O pz
16 -0.187779 1 C py 9 0.160844 1 C pz
154 0.156424 6 C pz 315 -0.153817 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.609780D-01
MO Center= 1.4D-01, -6.1D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.200956 18 O py 410 0.182619 18 O py
561 0.169378 24 O py 405 0.155006 18 O px
565 0.154563 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568767D-01
MO Center= 2.1D+00, 1.7D-01, -9.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.323588 1 C py 101 0.241671 4 C s
436 0.239568 19 O pz 407 -0.225048 18 O pz
440 0.221611 19 O pz 160 -0.215042 6 C px
411 -0.200788 18 O pz 208 -0.168749 9 N s
155 -0.164958 6 C s 432 0.165222 19 O pz
Vector 57 Occ=2.000000D+00 E=-3.556972D-01
MO Center= -1.8D+00, 5.2D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.220804 23 O pz 531 -0.212296 23 O px
537 0.205451 23 O pz 535 -0.199776 23 O px
529 0.153087 23 O pz 39 0.150795 2 C s
Vector 58 Occ=2.000000D+00 E=-3.525174D-01
MO Center= -1.3D+00, 3.4D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.230890 12 N s 562 0.209683 24 O pz
44 0.196392 2 C px 566 0.193011 24 O pz
434 0.187101 19 O px 438 0.173520 19 O px
45 -0.171007 2 C py 533 -0.162900 23 O pz
353 0.156477 14 N s 16 0.150203 1 C py
Vector 59 Occ=2.000000D+00 E=-3.503238D-01
MO Center= 8.1D-01, 2.4D-01, -5.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.225651 19 O px 438 0.210358 19 O px
160 -0.168803 6 C px 430 0.158045 19 O px
Vector 60 Occ=2.000000D+00 E=-3.442326D-01
MO Center= 4.8D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.405112 9 N s 494 0.276205 21 O pz
498 0.251492 21 O pz 16 -0.231069 1 C py
465 0.209332 20 O pz 101 -0.196191 4 C s
490 0.193665 21 O pz 469 0.180907 20 O pz
461 0.150136 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361041D-01
MO Center= -5.5D-01, -4.3D-02, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.223122 24 O py 565 0.201352 24 O py
531 0.181453 23 O px 406 -0.169486 18 O py
535 0.169816 23 O px 557 0.155331 24 O py
410 -0.150757 18 O py
Vector 62 Occ=2.000000D+00 E=-3.278115D-01
MO Center= 4.2D-01, 2.1D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.281172 20 O px 492 -0.279768 21 O px
467 0.254806 20 O px 496 -0.253289 21 O px
459 0.193573 20 O px 488 -0.192520 21 O px
101 -0.161902 4 C s
Vector 63 Occ=2.000000D+00 E=-3.205245D-01
MO Center= 1.1D-01, -6.5D-01, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.162435 19 O px 125 -0.156734 5 C pz
438 0.156269 19 O px 38 0.154207 2 C pz
208 0.153769 9 N s 266 -0.151941 11 N s
Vector 64 Occ=2.000000D+00 E=-3.177663D-01
MO Center= 3.6D-01, 7.8D-01, 9.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.237860 20 O py 468 0.212572 20 O py
266 -0.208482 11 N s 494 -0.208741 21 O pz
498 -0.195946 21 O pz 10 0.191690 1 C s
460 0.167028 20 O py 208 0.160889 9 N s
469 0.155823 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.975273D-01
MO Center= 7.0D-02, 1.2D+00, 9.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.301843 9 N px 205 0.296350 9 N px
197 0.203277 9 N px 11 -0.157575 1 C px
Vector 66 Occ=2.000000D+00 E=-2.913851D-01
MO Center= 2.9D-02, -3.3D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174831 1 C pz 319 0.166965 13 O pz
323 0.160112 13 O pz
Vector 67 Occ=0.000000D+00 E=-1.328511D-01
MO Center= -9.1D-01, -5.2D-01, 1.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.269993 1 C py 294 -0.219217 12 N pz
101 0.211620 4 C s 266 -0.202220 11 N s
129 -0.193558 5 C pz 290 -0.194318 12 N pz
71 0.182619 3 C pz 537 0.177169 23 O pz
566 0.170715 24 O pz 133 -0.165902 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.253648D-01
MO Center= 7.7D-01, -1.1D-01, -4.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.244163 1 C py 352 -0.241966 14 N pz
101 0.236764 4 C s 266 -0.224672 11 N s
13 0.223519 1 C pz 348 -0.211024 14 N pz
411 0.189145 18 O pz 440 0.177004 19 O pz
351 -0.169922 14 N py 407 0.166695 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.596161D-02
MO Center= 4.8D-01, 1.2D+00, 7.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.471500 14 N s 263 0.372144 11 N px
259 0.315265 11 N px 17 0.255146 1 C pz
496 -0.228052 21 O px 467 -0.219793 20 O px
255 0.211267 11 N px 492 -0.195078 21 O px
295 -0.188399 12 N s 266 -0.182871 11 N s
Vector 70 Occ=0.000000D+00 E=-6.045414D-02
MO Center= 3.6D-01, -2.8D-01, 2.7D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.337346 1 C py 160 -0.308779 6 C px
100 -0.300563 4 C pz 17 -0.293980 1 C pz
162 0.289996 6 C pz 208 -0.250279 9 N s
266 0.251022 11 N s 158 0.231620 6 C pz
237 -0.226600 10 C s 44 -0.219475 2 C px
Vector 71 Occ=0.000000D+00 E=-5.510711D-02
MO Center= -6.9D-01, -8.6D-01, -8.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.472699 5 C pz 162 -0.450716 6 C pz
42 0.345049 2 C pz 46 0.345250 2 C pz
129 0.274742 5 C pz 353 -0.254168 14 N s
158 -0.237969 6 C pz 38 0.228072 2 C pz
294 -0.227377 12 N pz 290 -0.201497 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.086303D-02
MO Center= 9.2D-01, -4.6D+00, -7.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.218810 8 H s 518 1.071719 22 H s
131 -0.883266 5 C px 101 -0.681968 4 C s
517 0.626263 22 H s 160 0.562417 6 C px
103 0.508603 4 C py 295 -0.481321 12 N s
44 -0.453013 2 C px 97 -0.425662 4 C s
Vector 73 Occ=0.000000D+00 E=-1.258284D-02
MO Center= -1.0D+00, 5.0D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.194923 10 C s 382 -2.245804 16 H s
208 -1.391361 9 N s 178 -1.312189 7 H s
233 1.140328 10 C s 353 1.091880 14 N s
73 -1.058261 3 C px 160 -0.867953 6 C px
44 0.821411 2 C px 74 -0.721394 3 C py
Vector 74 Occ=0.000000D+00 E= 2.066488D-03
MO Center= 7.5D-01, -1.9D+00, -9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.532387 8 H s 131 -2.788430 5 C px
73 -2.351399 3 C px 178 -2.358187 7 H s
16 -2.331135 1 C py 101 -1.882734 4 C s
208 1.639935 9 N s 237 -1.593176 10 C s
15 -1.583423 1 C px 160 1.511889 6 C px
Vector 75 Occ=0.000000D+00 E= 6.214526D-03
MO Center= -2.4D+00, -2.0D+00, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.123382 7 H s 73 2.917342 3 C px
44 -1.564993 2 C px 15 1.505636 1 C px
72 -1.512859 3 C s 131 1.124437 5 C px
101 -1.100711 4 C s 382 -1.067754 16 H s
74 1.042783 3 C py 160 -1.044563 6 C px
Vector 76 Occ=0.000000D+00 E= 1.102470D-02
MO Center= 3.0D-01, 3.6D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.818618 10 C s 188 3.357994 8 H s
160 2.799818 6 C px 131 -2.748230 5 C px
353 -1.618212 14 N s 15 -1.483107 1 C px
295 -1.476516 12 N s 392 -1.474171 17 H s
372 -1.410811 15 H s 103 -1.384347 4 C py
Vector 77 Occ=0.000000D+00 E= 2.698607D-02
MO Center= 1.1D-01, 7.2D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.169903 16 H s 295 2.917331 12 N s
208 -1.957975 9 N s 17 1.943417 1 C pz
392 -1.814755 17 H s 160 -1.510714 6 C px
46 -1.445716 2 C pz 211 -1.345449 9 N pz
372 -1.344881 15 H s 269 -1.319522 11 N pz
Vector 78 Occ=0.000000D+00 E= 3.287982D-02
MO Center= -2.6D-01, 1.8D-01, -9.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.471421 2 C px 160 3.163915 6 C px
295 2.589164 12 N s 353 -2.542666 14 N s
392 2.411304 17 H s 45 -1.864228 2 C py
178 1.558669 7 H s 372 -1.540243 15 H s
188 -1.514923 8 H s 15 -1.227145 1 C px
Vector 79 Occ=0.000000D+00 E= 3.790589D-02
MO Center= -6.2D-01, 3.5D-01, -5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.663709 15 H s 162 1.729206 6 C pz
392 -1.661234 17 H s 133 -1.440796 5 C pz
16 1.208379 1 C py 382 -1.200732 16 H s
295 -1.092126 12 N s 45 1.041575 2 C py
46 1.035330 2 C pz 238 0.999507 10 C px
Vector 80 Occ=0.000000D+00 E= 4.943380D-02
MO Center= -3.6D-01, 1.4D-01, -6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.809453 10 C s 103 3.697468 4 C py
44 -2.962700 2 C px 132 -2.575733 5 C py
101 -2.496060 4 C s 188 -2.089009 8 H s
372 -2.094080 15 H s 518 2.051773 22 H s
16 -2.010218 1 C py 15 1.962799 1 C px
Vector 81 Occ=0.000000D+00 E= 5.692779D-02
MO Center= 4.4D-01, -2.8D+00, -8.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.646030 5 C py 160 2.593646 6 C px
518 2.395132 22 H s 103 2.373665 4 C py
188 2.154665 8 H s 15 -2.095724 1 C px
178 2.052842 7 H s 324 1.947787 13 O s
372 1.946091 15 H s 159 -1.905631 6 C s
Vector 82 Occ=0.000000D+00 E= 6.082023D-02
MO Center= 2.2D-01, -4.6D-01, -9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.312339 6 C px 16 -3.568979 1 C py
237 3.455192 10 C s 353 -3.144916 14 N s
208 3.086102 9 N s 188 -2.953668 8 H s
15 -2.519056 1 C px 392 -2.513493 17 H s
162 -2.388795 6 C pz 178 -2.050521 7 H s
Vector 83 Occ=0.000000D+00 E= 6.762369D-02
MO Center= -8.6D-01, -1.2D+00, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.157372 1 C py 295 -4.059800 12 N s
266 -3.785088 11 N s 101 3.456365 4 C s
237 -3.284653 10 C s 103 3.172592 4 C py
44 -2.862137 2 C px 46 2.589580 2 C pz
45 2.522111 2 C py 162 2.493876 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.969134D-02
MO Center= 4.7D-02, -7.4D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.577597 1 C py 295 -2.224307 12 N s
372 -2.121264 15 H s 46 1.867092 2 C pz
382 1.861213 16 H s 266 1.822894 11 N s
101 1.787127 4 C s 353 1.736249 14 N s
470 -1.693277 20 O s 75 -1.669318 3 C pz
Vector 85 Occ=0.000000D+00 E= 7.542658D-02
MO Center= -1.2D-02, -1.0D+00, -8.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.578827 5 C py 188 3.395234 8 H s
295 -2.876061 12 N s 44 -2.367474 2 C px
161 -2.357144 6 C py 392 2.356388 17 H s
382 -2.279468 16 H s 353 2.076618 14 N s
208 -2.021481 9 N s 178 -1.982387 7 H s
Vector 86 Occ=0.000000D+00 E= 8.216709D-02
MO Center= -4.8D-02, -1.8D-01, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.299921 1 C py 160 -4.695974 6 C px
101 3.580896 4 C s 208 -3.556972 9 N s
103 2.554047 4 C py 73 -2.287922 3 C px
132 2.297969 5 C py 353 2.255157 14 N s
178 -2.238512 7 H s 162 2.108666 6 C pz
Vector 87 Occ=0.000000D+00 E= 8.752251D-02
MO Center= 1.5D-01, -8.9D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.100826 10 C s 16 -5.191155 1 C py
101 -4.469819 4 C s 208 -2.815068 9 N s
266 2.714445 11 N s 104 2.383897 4 C pz
295 2.277793 12 N s 17 1.986464 1 C pz
239 -1.984082 10 C py 162 -1.876471 6 C pz
Vector 88 Occ=0.000000D+00 E= 8.920448D-02
MO Center= -9.5D-01, -1.3D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.287403 10 C s 353 5.311947 14 N s
295 -4.337046 12 N s 160 -3.341453 6 C px
208 -3.109187 9 N s 131 2.851808 5 C px
162 2.849027 6 C pz 567 2.799113 24 O s
133 -2.591132 5 C pz 102 -2.448987 4 C px
Vector 89 Occ=0.000000D+00 E= 9.495807D-02
MO Center= 3.0D-01, -8.5D-01, -6.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.897688 1 C py 208 -7.278516 9 N s
101 7.000143 4 C s 188 -6.847623 8 H s
103 6.046881 4 C py 266 -6.074198 11 N s
353 -5.748605 14 N s 131 5.290827 5 C px
44 4.481567 2 C px 161 3.540615 6 C py
Vector 90 Occ=0.000000D+00 E= 9.757753D-02
MO Center= -6.4D-01, -7.0D-01, -8.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.939561 10 C s 15 -7.016491 1 C px
16 -6.320470 1 C py 131 -5.407696 5 C px
73 -5.261771 3 C px 160 5.063990 6 C px
101 -4.946885 4 C s 178 -4.845027 7 H s
74 -4.347490 3 C py 188 4.135167 8 H s
Vector 91 Occ=0.000000D+00 E= 1.039586D-01
MO Center= -7.3D-02, -1.1D+00, -6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.441994 5 C px 73 6.336209 3 C px
178 5.169874 7 H s 188 -4.867165 8 H s
102 -3.536936 4 C px 160 -3.332758 6 C px
353 2.922377 14 N s 74 2.898194 3 C py
237 2.479489 10 C s 15 2.454219 1 C px
Vector 92 Occ=0.000000D+00 E= 1.066687D-01
MO Center= 4.1D-01, -8.7D-02, -7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.024285 18 O s 295 4.706545 12 N s
353 -3.597847 14 N s 266 3.034474 11 N s
354 -2.534947 14 N px 470 -2.520000 20 O s
355 2.275530 14 N py 46 -1.993973 2 C pz
392 1.888513 17 H s 268 -1.877614 11 N py
Vector 93 Occ=0.000000D+00 E= 1.107355D-01
MO Center= -1.0D+00, 2.2D-01, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.939638 10 C s 16 6.952811 1 C py
101 5.968308 4 C s 266 -5.284818 11 N s
74 4.758632 3 C py 178 4.610560 7 H s
211 4.328404 9 N pz 73 3.837035 3 C px
103 -3.064426 4 C py 132 2.876872 5 C py
Vector 94 Occ=0.000000D+00 E= 1.145679D-01
MO Center= -5.4D-01, -7.7D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.328172 10 C s 101 -6.933387 4 C s
160 6.079849 6 C px 131 -6.040140 5 C px
178 5.344270 7 H s 266 5.309158 11 N s
208 -5.195332 9 N s 188 4.870471 8 H s
14 -4.836401 1 C s 72 -3.595061 3 C s
Vector 95 Occ=0.000000D+00 E= 1.170821D-01
MO Center= -2.5D-01, 4.3D-01, -5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.814583 10 C s 295 -4.458898 12 N s
382 -3.551080 16 H s 268 2.786334 11 N py
103 2.753230 4 C py 499 -2.650345 21 O s
17 2.634923 1 C pz 211 2.536115 9 N pz
131 -2.374514 5 C px 45 2.356280 2 C py
Vector 96 Occ=0.000000D+00 E= 1.246843D-01
MO Center= 5.4D-01, -1.6D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.366222 11 N py 470 5.115222 20 O s
353 4.321395 14 N s 15 3.838118 1 C px
499 -3.811590 21 O s 16 3.371484 1 C py
101 3.322350 4 C s 160 -3.273520 6 C px
44 -2.454052 2 C px 266 -2.356644 11 N s
Vector 97 Occ=0.000000D+00 E= 1.295010D-01
MO Center= -3.8D-01, 1.3D+00, -8.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.267226 9 N s 266 -8.838537 11 N s
17 -6.437674 1 C pz 382 -5.806562 16 H s
237 -4.974562 10 C s 162 4.853734 6 C pz
372 4.616519 15 H s 160 4.483929 6 C px
211 4.307376 9 N pz 46 4.166311 2 C pz
Vector 98 Occ=0.000000D+00 E= 1.342216D-01
MO Center= 2.3D-01, 7.3D-01, -3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.245145 1 C py 101 17.108668 4 C s
266 -10.004049 11 N s 237 -9.140671 10 C s
160 -9.094241 6 C px 132 6.017095 5 C py
43 -5.512462 2 C s 74 4.969820 3 C py
295 4.752169 12 N s 159 -4.709140 6 C s
Vector 99 Occ=0.000000D+00 E= 1.359195D-01
MO Center= -9.3D-01, -6.6D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.058584 2 C px 101 8.338907 4 C s
16 8.056332 1 C py 15 -6.745122 1 C px
132 6.343887 5 C py 73 -6.177566 3 C px
266 -6.124124 11 N s 567 -6.031314 24 O s
159 -4.831404 6 C s 103 -4.758219 4 C py
Vector 100 Occ=0.000000D+00 E= 1.367009D-01
MO Center= -5.5D-01, 2.9D-01, -2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 9.126708 11 N s 208 -6.563134 9 N s
162 6.491974 6 C pz 16 -6.238291 1 C py
101 -5.987570 4 C s 133 -4.538135 5 C pz
392 -4.532061 17 H s 238 4.460865 10 C px
17 -4.164335 1 C pz 104 3.983777 4 C pz
Vector 101 Occ=0.000000D+00 E= 1.454930D-01
MO Center= -6.4D-01, 6.9D-01, -1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.943178 1 C py 208 -12.209660 9 N s
101 11.655209 4 C s 160 -9.741853 6 C px
237 -9.039201 10 C s 353 8.869122 14 N s
74 5.781231 3 C py 162 5.807266 6 C pz
43 -5.492915 2 C s 15 4.825741 1 C px
Vector 102 Occ=0.000000D+00 E= 1.473841D-01
MO Center= -2.6D-01, -1.7D-01, -9.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.737749 1 C py 101 10.569516 4 C s
44 8.794148 2 C px 15 -7.392753 1 C px
132 7.281212 5 C py 237 -6.613420 10 C s
102 5.606178 4 C px 159 -5.492146 6 C s
266 -5.390700 11 N s 160 5.270624 6 C px
Vector 103 Occ=0.000000D+00 E= 1.542362D-01
MO Center= -2.8D-01, -3.7D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.533174 1 C px 131 4.805205 5 C px
44 -4.660738 2 C px 160 -4.561676 6 C px
188 -4.237083 8 H s 567 4.087641 24 O s
296 3.531044 12 N px 46 -3.228343 2 C pz
295 -3.107586 12 N s 73 2.882658 3 C px
Vector 104 Occ=0.000000D+00 E= 1.559433D-01
MO Center= 4.3D-01, 2.3D-01, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.354341 14 N s 237 -7.705490 10 C s
266 7.684823 11 N s 208 -7.354537 9 N s
160 -6.529842 6 C px 499 -5.419542 21 O s
470 5.333205 20 O s 103 4.422700 4 C py
268 4.228289 11 N py 269 -3.991649 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.594683D-01
MO Center= 4.6D-01, 7.2D-01, -9.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.135972 2 C px 353 -6.722757 14 N s
45 -6.457482 2 C py 441 6.308918 19 O s
295 5.874704 12 N s 392 5.225286 17 H s
16 4.809048 1 C py 132 4.153955 5 C py
101 4.069771 4 C s 74 3.796636 3 C py
Vector 106 Occ=0.000000D+00 E= 1.653515D-01
MO Center= -2.5D-01, 3.6D-01, -6.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.679837 1 C py 101 13.861185 4 C s
266 -10.791096 11 N s 74 8.084202 3 C py
295 -7.698247 12 N s 132 6.831728 5 C py
160 -6.449408 6 C px 237 -5.676589 10 C s
441 -4.547273 19 O s 103 -4.472707 4 C py
Vector 107 Occ=0.000000D+00 E= 1.724374D-01
MO Center= 7.6D-01, 9.7D-02, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.278675 18 O s 208 -6.316457 9 N s
266 6.342959 11 N s 46 -5.913961 2 C pz
103 -4.728358 4 C py 355 4.540974 14 N py
353 -4.417880 14 N s 237 -4.190778 10 C s
538 -4.180813 23 O s 441 -3.959496 19 O s
Vector 108 Occ=0.000000D+00 E= 1.756567D-01
MO Center= -7.1D-01, 1.6D-02, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.116628 6 C px 208 12.127579 9 N s
353 -9.806796 14 N s 17 -6.981297 1 C pz
266 -6.137574 11 N s 15 -4.835463 1 C px
16 -4.271768 1 C py 46 4.121112 2 C pz
211 4.015891 9 N pz 75 -3.995880 3 C pz
Vector 109 Occ=0.000000D+00 E= 1.801255D-01
MO Center= -2.1D-01, -1.3D+00, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.795109 11 N s 103 -10.333105 4 C py
295 9.644275 12 N s 162 -7.617688 6 C pz
45 -6.802514 2 C py 353 -6.735270 14 N s
44 6.493060 2 C px 17 6.215433 1 C pz
160 6.235985 6 C px 16 -6.062653 1 C py
Vector 110 Occ=0.000000D+00 E= 1.822232D-01
MO Center= -4.8D-01, -5.4D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.958145 12 N s 16 15.085585 1 C py
101 13.058299 4 C s 44 12.679715 2 C px
266 -9.999749 11 N s 46 -9.128502 2 C pz
159 -7.744292 6 C s 538 -7.754685 23 O s
43 -7.550327 2 C s 45 -7.387573 2 C py
Vector 111 Occ=0.000000D+00 E= 1.863194D-01
MO Center= -5.0D-01, -8.2D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.373800 12 N s 44 12.304999 2 C px
208 10.214072 9 N s 160 9.914792 6 C px
15 -9.608413 1 C px 17 -5.156715 1 C pz
567 -5.170957 24 O s 237 -5.001911 10 C s
16 -4.947644 1 C py 73 -4.272879 3 C px
Vector 112 Occ=0.000000D+00 E= 1.870096D-01
MO Center= 4.4D-02, -7.5D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.290314 14 N s 160 -9.812019 6 C px
162 9.860383 6 C pz 17 -8.072874 1 C pz
161 -7.577407 6 C py 132 6.663406 5 C py
103 -6.498736 4 C py 441 -6.042213 19 O s
295 -5.946705 12 N s 74 4.793242 3 C py
Vector 113 Occ=0.000000D+00 E= 1.956455D-01
MO Center= -3.0D-01, 4.9D-01, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.062465 10 C s 266 13.912928 11 N s
101 -13.437536 4 C s 16 -12.900630 1 C py
208 -10.198880 9 N s 160 7.274025 6 C px
132 -5.946703 5 C py 162 -5.727155 6 C pz
268 -5.140482 11 N py 353 -4.981131 14 N s
Vector 114 Occ=0.000000D+00 E= 2.088464D-01
MO Center= 1.0D+00, -1.9D-02, -4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.412670 14 N s 266 10.633039 11 N s
160 -9.699235 6 C px 101 -9.590686 4 C s
16 -9.417971 1 C py 412 -7.074279 18 O s
355 -5.730688 14 N py 15 5.353437 1 C px
72 -5.148975 3 C s 44 -4.808500 2 C px
Vector 115 Occ=0.000000D+00 E= 2.099893D-01
MO Center= 1.5D-01, -1.3D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.388112 1 C py 101 14.802653 4 C s
295 -11.476742 12 N s 208 -8.965229 9 N s
237 -8.602862 10 C s 353 -7.879484 14 N s
132 6.507780 5 C py 72 5.707281 3 C s
14 5.380368 1 C s 268 5.281563 11 N py
Vector 116 Occ=0.000000D+00 E= 2.143621D-01
MO Center= -1.7D-01, -3.4D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.197153 1 C py 101 11.847619 4 C s
44 7.624485 2 C px 17 -6.648602 1 C pz
266 -6.642346 11 N s 353 -6.457749 14 N s
132 5.618948 5 C py 295 5.427958 12 N s
162 4.394960 6 C pz 72 4.240562 3 C s
Vector 117 Occ=0.000000D+00 E= 2.204832D-01
MO Center= 6.8D-01, -5.3D-01, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.928068 2 C px 295 8.738595 12 N s
46 -7.596210 2 C pz 17 7.247256 1 C pz
131 5.695331 5 C px 188 -5.669411 8 H s
15 -5.466163 1 C px 45 -4.807704 2 C py
159 -4.571319 6 C s 161 -3.894368 6 C py
Vector 118 Occ=0.000000D+00 E= 2.235278D-01
MO Center= -2.5D-01, -4.0D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.280267 1 C py 101 9.899079 4 C s
237 -6.729731 10 C s 353 6.336527 14 N s
538 -5.838640 23 O s 160 -5.748881 6 C px
74 5.628699 3 C py 266 -5.022694 11 N s
295 5.023696 12 N s 44 4.991454 2 C px
Vector 119 Occ=0.000000D+00 E= 2.286946D-01
MO Center= -3.3D-01, -6.6D-01, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.409250 1 C py 15 -11.094837 1 C px
101 9.766195 4 C s 44 9.666433 2 C px
160 9.259141 6 C px 17 -8.938731 1 C pz
266 -7.640329 11 N s 46 6.358417 2 C pz
159 -5.941057 6 C s 178 5.830271 7 H s
Vector 120 Occ=0.000000D+00 E= 2.314879D-01
MO Center= -2.8D-01, 6.6D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.004844 14 N s 17 -9.884843 1 C pz
162 7.147460 6 C pz 266 -6.882709 11 N s
46 6.160593 2 C pz 160 -5.875534 6 C px
295 5.743164 12 N s 237 5.270024 10 C s
43 -5.176429 2 C s 470 -5.187951 20 O s
Vector 121 Occ=0.000000D+00 E= 2.403516D-01
MO Center= -8.8D-02, 1.8D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.220505 6 C px 16 -12.164913 1 C py
101 -9.472231 4 C s 353 -8.993715 14 N s
15 -8.441167 1 C px 131 -7.061465 5 C px
43 6.459454 2 C s 161 4.151154 6 C py
295 -3.964256 12 N s 132 -3.678841 5 C py
Vector 122 Occ=0.000000D+00 E= 2.435074D-01
MO Center= -6.8D-01, -1.3D+00, -9.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.826145 1 C py 237 -10.293322 10 C s
45 9.106720 2 C py 103 8.234666 4 C py
101 7.615400 4 C s 208 -5.451719 9 N s
132 5.187722 5 C py 74 -5.046106 3 C py
297 -4.823105 12 N py 97 -2.930526 4 C s
Vector 123 Occ=0.000000D+00 E= 2.483807D-01
MO Center= -1.1D+00, 2.3D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.825062 1 C px 44 -7.761535 2 C px
160 -5.458458 6 C px 296 5.472060 12 N px
538 -4.361747 23 O s 567 4.132258 24 O s
73 3.944535 3 C px 161 3.935443 6 C py
354 3.590314 14 N px 355 -3.409985 14 N py
Vector 124 Occ=0.000000D+00 E= 2.515575D-01
MO Center= -5.0D-01, -4.2D-01, -9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.251793 1 C py 101 11.972202 4 C s
17 -8.585720 1 C pz 44 8.254253 2 C px
162 8.060662 6 C pz 295 8.057835 12 N s
74 7.440612 3 C py 45 -7.188598 2 C py
237 -7.057249 10 C s 297 6.709814 12 N py
Vector 125 Occ=0.000000D+00 E= 2.582391D-01
MO Center= 6.5D-01, -1.1D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.578180 10 C s 266 -11.575940 11 N s
132 6.334709 5 C py 161 -5.192853 6 C py
17 4.847690 1 C pz 188 4.721986 8 H s
208 4.533952 9 N s 210 -4.487214 9 N py
159 -4.464513 6 C s 43 -4.021821 2 C s
Vector 126 Occ=0.000000D+00 E= 2.601679D-01
MO Center= -1.7D-01, -8.7D-01, -7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.729639 1 C py 101 23.660265 4 C s
208 -17.437255 9 N s 160 -13.483587 6 C px
17 13.100426 1 C pz 15 12.075438 1 C px
74 12.066131 3 C py 131 11.092471 5 C px
132 10.644523 5 C py 266 -9.993048 11 N s
Vector 127 Occ=0.000000D+00 E= 2.628513D-01
MO Center= -3.6D-01, 1.9D-02, -2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.626163 1 C py 237 -18.477254 10 C s
101 16.563464 4 C s 266 -9.914292 11 N s
295 -8.291804 12 N s 132 7.175676 5 C py
14 5.445950 1 C s 45 5.448199 2 C py
72 5.368379 3 C s 17 5.186010 1 C pz
Vector 128 Occ=0.000000D+00 E= 2.705834D-01
MO Center= 7.5D-02, 4.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.532987 9 N s 16 -10.042240 1 C py
44 -9.349293 2 C px 17 -7.986962 1 C pz
46 7.563423 2 C pz 295 -6.447246 12 N s
237 -6.411556 10 C s 15 6.076013 1 C px
101 -5.939924 4 C s 132 -5.248050 5 C py
Vector 129 Occ=0.000000D+00 E= 2.777265D-01
MO Center= 8.3D-02, -8.6D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.981880 9 N s 17 9.101070 1 C pz
162 -7.591194 6 C pz 266 -7.253473 11 N s
46 -6.955130 2 C pz 15 6.476519 1 C px
353 -5.965319 14 N s 233 -5.174537 10 C s
131 4.915166 5 C px 160 -4.514287 6 C px
Vector 130 Occ=0.000000D+00 E= 2.791811D-01
MO Center= -3.9D-01, -2.9D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 15.057056 1 C pz 46 -9.913478 2 C pz
237 -9.295362 10 C s 162 -9.136272 6 C pz
233 -6.482971 10 C s 295 6.282603 12 N s
211 -5.881317 9 N pz 208 5.279005 9 N s
75 4.701201 3 C pz 104 -4.478690 4 C pz
Vector 131 Occ=0.000000D+00 E= 2.846547D-01
MO Center= 2.0D-01, 1.0D-02, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.174183 9 N s 16 -20.575177 1 C py
101 -17.510861 4 C s 353 15.265598 14 N s
15 -14.704833 1 C px 161 -12.412960 6 C py
355 7.851440 14 N py 131 -7.705559 5 C px
103 -7.494242 4 C py 441 -6.990895 19 O s
Vector 132 Occ=0.000000D+00 E= 2.909914D-01
MO Center= 5.1D-01, -3.2D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.977393 14 N s 161 -7.646412 6 C py
441 -6.901795 19 O s 73 6.668909 3 C px
355 6.331574 14 N py 44 -6.249253 2 C px
237 5.585058 10 C s 14 -5.460075 1 C s
268 -5.419162 11 N py 162 5.181703 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.938590D-01
MO Center= -3.1D-01, -1.7D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.552373 3 C px 131 10.900103 5 C px
15 8.644553 1 C px 102 -7.866556 4 C px
353 -7.263170 14 N s 266 6.842630 11 N s
188 -6.315273 8 H s 178 6.035098 7 H s
160 -5.698779 6 C px 44 -5.192100 2 C px
Vector 134 Occ=0.000000D+00 E= 2.971078D-01
MO Center= -1.2D+00, -4.8D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.911248 12 N s 16 11.668278 1 C py
101 10.316778 4 C s 266 -9.370920 11 N s
43 -8.887745 2 C s 15 8.831258 1 C px
132 6.634837 5 C py 74 5.866749 3 C py
160 -5.432466 6 C px 296 5.061047 12 N px
Vector 135 Occ=0.000000D+00 E= 2.975926D-01
MO Center= -1.1D-01, -4.5D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.577999 9 N s 16 -15.018803 1 C py
101 -10.158321 4 C s 131 -9.683230 5 C px
160 9.443513 6 C px 103 -5.884212 4 C py
15 -5.661969 1 C px 324 -5.551890 13 O s
237 5.034244 10 C s 130 -4.562951 5 C s
Vector 136 Occ=0.000000D+00 E= 3.020790D-01
MO Center= 7.4D-01, -4.8D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.663165 14 N s 15 -7.280397 1 C px
355 -5.513899 14 N py 44 5.216864 2 C px
208 -5.023265 9 N s 412 -5.031763 18 O s
160 4.856030 6 C px 10 4.025428 1 C s
354 -4.032959 14 N px 266 3.820734 11 N s
Vector 137 Occ=0.000000D+00 E= 3.131674D-01
MO Center= 6.4D-01, 9.2D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.922342 11 N s 208 -15.341829 9 N s
237 8.712249 10 C s 101 -7.036167 4 C s
15 -6.943503 1 C px 295 -6.411565 12 N s
269 -6.216432 11 N pz 43 5.516561 2 C s
44 5.440292 2 C px 353 -5.440795 14 N s
Vector 138 Occ=0.000000D+00 E= 3.135878D-01
MO Center= 3.7D-02, 6.0D-01, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.431738 9 N s 353 -9.446069 14 N s
266 -7.751264 11 N s 295 6.831524 12 N s
16 -6.084194 1 C py 161 6.045413 6 C py
15 5.350366 1 C px 73 5.135661 3 C px
209 4.828654 9 N px 44 -4.744767 2 C px
Vector 139 Occ=0.000000D+00 E= 3.147113D-01
MO Center= -6.2D-01, -8.0D-01, 4.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.260109 1 C py 208 -12.100402 9 N s
101 11.499868 4 C s 15 10.653499 1 C px
295 9.697900 12 N s 296 9.403776 12 N px
160 -9.016244 6 C px 43 -8.134782 2 C s
74 7.559934 3 C py 324 -7.209001 13 O s
Vector 140 Occ=0.000000D+00 E= 3.172762D-01
MO Center= 5.0D-01, 8.6D-02, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.703726 6 C py 210 6.939697 9 N py
132 -6.720668 5 C py 208 -6.349411 9 N s
266 -4.691566 11 N s 354 -4.579429 14 N px
17 4.199378 1 C pz 46 -3.940643 2 C pz
73 3.865711 3 C px 209 -3.678605 9 N px
Vector 141 Occ=0.000000D+00 E= 3.206047D-01
MO Center= -7.5D-02, 2.5D-01, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.686987 9 N s 266 -13.078439 11 N s
44 10.205554 2 C px 160 9.078100 6 C px
15 -8.864597 1 C px 45 -7.383198 2 C py
17 -6.907927 1 C pz 269 6.636847 11 N pz
295 6.553313 12 N s 354 -5.893751 14 N px
Vector 142 Occ=0.000000D+00 E= 3.258615D-01
MO Center= 3.6D-01, 8.4D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.854762 11 N s 208 -19.132538 9 N s
211 -11.595900 9 N pz 161 -9.040467 6 C py
268 -8.506317 11 N py 269 -8.290069 11 N pz
101 -8.169903 4 C s 103 -5.849276 4 C py
210 -5.106293 9 N py 353 5.112781 14 N s
Vector 143 Occ=0.000000D+00 E= 3.334016D-01
MO Center= -3.9D-02, 1.1D+00, 2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.136897 11 N s 101 -8.909190 4 C s
210 -8.257355 9 N py 211 -7.982748 9 N pz
17 6.292764 1 C pz 16 -5.894087 1 C py
132 -5.075607 5 C py 162 -5.017129 6 C pz
295 5.033169 12 N s 45 -4.765640 2 C py
Vector 144 Occ=0.000000D+00 E= 3.354358D-01
MO Center= -3.9D-01, 4.0D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.882862 9 N py 237 -14.840271 10 C s
101 12.254356 4 C s 16 9.289080 1 C py
44 8.723113 2 C px 266 -8.544800 11 N s
160 -8.379614 6 C px 353 8.345259 14 N s
208 -7.758252 9 N s 10 7.059283 1 C s
Vector 145 Occ=0.000000D+00 E= 3.407650D-01
MO Center= -3.2D-01, -4.9D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.554984 3 C py 160 -6.134055 6 C px
295 -5.675131 12 N s 268 -4.722120 11 N py
131 4.574221 5 C px 353 -4.573151 14 N s
103 -4.532221 4 C py 266 4.540521 11 N s
441 4.477900 19 O s 15 4.254936 1 C px
Vector 146 Occ=0.000000D+00 E= 3.486362D-01
MO Center= 4.4D-01, -1.8D-01, 4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.592840 11 N s 16 -36.383613 1 C py
101 -35.506133 4 C s 160 13.966388 6 C px
14 -10.465640 1 C s 159 10.391312 6 C s
43 10.171208 2 C s 211 -9.897431 9 N pz
132 -9.227193 5 C py 237 8.685792 10 C s
Vector 147 Occ=0.000000D+00 E= 3.500858D-01
MO Center= 9.9D-02, -5.4D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.231740 10 C s 208 10.087909 9 N s
353 -9.281115 14 N s 16 -8.473695 1 C py
441 7.438840 19 O s 266 -7.244665 11 N s
15 7.159188 1 C px 355 -6.968286 14 N py
44 -6.890993 2 C px 324 -6.280598 13 O s
Vector 148 Occ=0.000000D+00 E= 3.574357D-01
MO Center= 9.5D-01, -1.1D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.809632 6 C px 16 -11.730188 1 C py
15 -7.858225 1 C px 355 7.157094 14 N py
43 6.376714 2 C s 101 -6.346587 4 C s
208 5.783354 9 N s 354 -5.666590 14 N px
441 -4.924614 19 O s 131 -4.780940 5 C px
Vector 149 Occ=0.000000D+00 E= 3.594073D-01
MO Center= -1.3D+00, -3.6D-01, -4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.297891 11 N s 16 15.433816 1 C py
208 -15.360851 9 N s 44 14.353823 2 C px
353 11.910337 14 N s 45 -11.168555 2 C py
159 -9.528302 6 C s 15 -7.410652 1 C px
74 6.814151 3 C py 211 -6.491873 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.647280D-01
MO Center= 1.6D-01, 9.4D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.257180 11 N s 208 -19.519526 9 N s
211 -12.080761 9 N pz 295 10.232566 12 N s
101 -9.868327 4 C s 268 -9.755323 11 N py
15 7.485823 1 C px 160 -6.974491 6 C px
16 -6.892978 1 C py 470 -5.412333 20 O s
Vector 151 Occ=0.000000D+00 E= 3.672360D-01
MO Center= -3.3D-01, 8.5D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.376790 11 N s 208 -11.408413 9 N s
237 -8.995904 10 C s 353 8.017330 14 N s
160 -7.725524 6 C px 210 -7.752947 9 N py
297 6.805154 12 N py 295 6.500035 12 N s
161 -6.462093 6 C py 211 -5.864289 9 N pz
Vector 152 Occ=0.000000D+00 E= 3.694713D-01
MO Center= 5.1D-01, -2.1D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.415029 11 N s 16 -19.634624 1 C py
101 -18.192906 4 C s 103 -16.530168 4 C py
45 -14.922349 2 C py 161 -13.096785 6 C py
295 11.855681 12 N s 14 -9.624331 1 C s
74 8.508195 3 C py 211 -8.484096 9 N pz
Vector 153 Occ=0.000000D+00 E= 3.771236D-01
MO Center= -2.7D-01, -5.2D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.300385 2 C py 208 -9.747748 9 N s
16 9.439277 1 C py 103 9.458785 4 C py
295 -8.809063 12 N s 17 7.805000 1 C pz
74 -6.682638 3 C py 441 5.243177 19 O s
162 -4.988838 6 C pz 101 4.873439 4 C s
Vector 154 Occ=0.000000D+00 E= 3.850843D-01
MO Center= 7.4D-02, 1.1D+00, 8.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.173740 9 N s 16 -16.733657 1 C py
101 -15.422435 4 C s 103 -14.144326 4 C py
266 10.861052 11 N s 45 -10.162786 2 C py
499 -9.870533 21 O s 161 -8.694477 6 C py
353 8.165959 14 N s 269 7.839257 11 N pz
Vector 155 Occ=0.000000D+00 E= 3.877279D-01
MO Center= 3.3D-01, 5.1D-01, 5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 54.129827 11 N s 101 -42.055744 4 C s
16 -37.020767 1 C py 237 19.854843 10 C s
211 -16.357149 9 N pz 44 -14.148800 2 C px
268 -13.782017 11 N py 14 -13.498465 1 C s
72 -12.884040 3 C s 132 -12.796552 5 C py
Vector 156 Occ=0.000000D+00 E= 3.958038D-01
MO Center= -8.8D-01, 1.5D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 28.036617 12 N s 101 26.517298 4 C s
16 25.450127 1 C py 266 -18.302446 11 N s
160 -16.454849 6 C px 43 -13.724189 2 C s
567 -12.697582 24 O s 353 11.468321 14 N s
237 -11.010557 10 C s 132 9.863334 5 C py
Vector 157 Occ=0.000000D+00 E= 4.035823D-01
MO Center= 4.6D-01, 5.5D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.780284 1 C py 101 18.256698 4 C s
208 -18.278600 9 N s 353 -15.399911 14 N s
15 13.784135 1 C px 160 -13.387566 6 C px
470 -8.873825 20 O s 131 8.160863 5 C px
268 -7.744770 11 N py 132 6.927703 5 C py
Vector 158 Occ=0.000000D+00 E= 4.057853D-01
MO Center= 1.6D-01, 5.7D-01, 7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 22.993421 14 N s 16 20.942318 1 C py
208 -19.318385 9 N s 44 16.994095 2 C px
101 14.878742 4 C s 17 12.659988 1 C pz
159 -10.044969 6 C s 46 -9.861343 2 C pz
160 -9.576551 6 C px 132 9.138302 5 C py
Vector 159 Occ=0.000000D+00 E= 4.146160D-01
MO Center= 3.1D-01, 5.8D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 20.882185 6 C px 353 -20.230185 14 N s
295 19.416660 12 N s 15 -14.059082 1 C px
44 13.744508 2 C px 101 -13.724245 4 C s
266 12.804728 11 N s 16 -11.607839 1 C py
208 11.145312 9 N s 412 10.651389 18 O s
Vector 160 Occ=0.000000D+00 E= 4.173026D-01
MO Center= 9.9D-02, 2.3D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 33.905895 9 N s 16 -29.182963 1 C py
101 -22.295712 4 C s 353 17.657561 14 N s
295 15.023970 12 N s 237 12.902967 10 C s
269 10.725298 11 N pz 132 -8.555600 5 C py
14 -8.420671 1 C s 72 -8.436601 3 C s
Vector 161 Occ=0.000000D+00 E= 4.272643D-01
MO Center= -8.4D-02, 5.2D-03, 2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.924324 11 N s 353 -15.953805 14 N s
211 -11.433357 9 N pz 17 10.830355 1 C pz
160 10.337650 6 C px 208 -10.176285 9 N s
101 -9.933769 4 C s 441 8.793383 19 O s
16 -8.401323 1 C py 161 8.351304 6 C py
Vector 162 Occ=0.000000D+00 E= 4.389937D-01
MO Center= -3.8D-01, -3.6D-02, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.571748 6 C px 15 -9.671469 1 C px
266 -9.372181 11 N s 237 8.063868 10 C s
44 7.343866 2 C px 208 6.970075 9 N s
68 -6.019745 3 C s 210 -5.982379 9 N py
162 -5.942059 6 C pz 45 -5.812570 2 C py
Vector 163 Occ=0.000000D+00 E= 4.452844D-01
MO Center= 1.6D-01, 4.9D-01, 9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 12.303159 20 O s 266 10.685410 11 N s
237 -9.713905 10 C s 499 -8.902932 21 O s
16 -8.411800 1 C py 101 -8.239076 4 C s
155 6.965139 6 C s 39 6.179457 2 C s
268 5.979579 11 N py 441 5.867909 19 O s
Vector 164 Occ=0.000000D+00 E= 4.488485D-01
MO Center= -1.3D-01, 3.5D-02, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.341908 11 N s 101 -14.852835 4 C s
44 -13.362437 2 C px 470 -12.153488 20 O s
17 -10.060178 1 C pz 74 -9.769582 3 C py
16 -9.531447 1 C py 46 9.120564 2 C pz
160 -9.029582 6 C px 353 8.567892 14 N s
Vector 165 Occ=0.000000D+00 E= 4.576727D-01
MO Center= -3.5D-01, -6.5D-01, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.327717 1 C py 101 16.458796 4 C s
208 -11.331969 9 N s 538 -7.650599 23 O s
74 6.837293 3 C py 441 6.056988 19 O s
72 5.655243 3 C s 237 -5.634341 10 C s
132 5.362141 5 C py 324 -4.819549 13 O s
Vector 166 Occ=0.000000D+00 E= 4.625600D-01
MO Center= -1.8D-01, -5.9D-01, -8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.119288 12 N s 266 11.048388 11 N s
538 -10.666820 23 O s 441 -10.357426 19 O s
353 9.353594 14 N s 10 -9.129232 1 C s
68 -8.028525 3 C s 45 -7.620538 2 C py
499 -7.318075 21 O s 210 -6.908363 9 N py
Vector 167 Occ=0.000000D+00 E= 4.673348D-01
MO Center= -1.1D+00, -1.8D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 16.789211 23 O s 295 -11.195345 12 N s
567 -9.215391 24 O s 297 -8.531461 12 N py
160 -8.117778 6 C px 45 7.175902 2 C py
298 -6.971233 12 N pz 44 -6.473907 2 C px
15 5.758170 1 C px 16 4.380250 1 C py
Vector 168 Occ=0.000000D+00 E= 4.740802D-01
MO Center= 3.7D-01, 1.4D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.681543 14 N s 210 13.481696 9 N py
441 -11.708766 19 O s 160 -10.250141 6 C px
16 9.671507 1 C py 101 9.193588 4 C s
295 -8.046275 12 N s 39 7.918245 2 C s
538 7.741896 23 O s 266 -7.700345 11 N s
Vector 169 Occ=0.000000D+00 E= 4.802822D-01
MO Center= -3.9D-02, -5.1D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.910580 19 O s 567 -11.686826 24 O s
16 10.732776 1 C py 44 10.195027 2 C px
295 10.002383 12 N s 412 -9.527779 18 O s
208 -8.942039 9 N s 68 -8.703745 3 C s
297 -8.535956 12 N py 470 -8.386368 20 O s
Vector 170 Occ=0.000000D+00 E= 4.834521D-01
MO Center= 1.4D-01, -3.1D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.205441 11 N s 412 -13.893201 18 O s
160 -12.925423 6 C px 567 12.025317 24 O s
353 11.003177 14 N s 470 -10.651457 20 O s
15 10.420979 1 C px 44 -10.164395 2 C px
296 9.162994 12 N px 538 -9.015041 23 O s
Vector 171 Occ=0.000000D+00 E= 4.933552D-01
MO Center= -2.6D-01, 6.5D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.417733 11 N s 16 -23.225115 1 C py
101 -21.855278 4 C s 499 -17.203240 21 O s
268 11.498682 11 N py 538 10.414819 23 O s
470 10.216861 20 O s 237 9.035513 10 C s
155 -8.909680 6 C s 210 -8.689916 9 N py
Vector 172 Occ=0.000000D+00 E= 5.011989D-01
MO Center= -6.0D-01, -9.3D-02, -6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 13.726603 24 O s 295 -12.163725 12 N s
44 -9.471663 2 C px 499 -8.743782 21 O s
237 8.046051 10 C s 266 7.900416 11 N s
101 -7.575485 4 C s 296 7.466408 12 N px
353 7.029243 14 N s 16 -6.932938 1 C py
center of mass
--------------
x = -0.06154113 y = -0.02737642 z = 0.03743077
moments of inertia (a.u.)
------------------
4056.222423778179 -177.738244737830 546.803450316430
-177.738244737830 3682.103220983121 -533.713438400822
546.803450316430 -533.713438400822 6175.213872778281
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.213419 4.736973 4.736973 -9.687365
1 0 1 0 -2.211726 1.541068 1.541068 -5.293861
1 0 0 1 -1.591162 -0.723432 -0.723432 -0.144298
2 2 0 0 -88.987311 -779.890006 -779.890006 1470.792702
2 1 1 0 -5.513751 -43.442459 -43.442459 81.371167
2 1 0 1 0.771781 137.610068 137.610068 -274.448354
2 0 2 0 -67.879860 -901.789053 -901.789053 1735.698247
2 0 1 1 -3.706727 -130.033542 -130.033542 256.360357
2 0 0 2 -79.277574 -241.856588 -241.856588 404.435602
Line search:
step= 1.00 grad=-3.1D-05 hess= 8.5D-06 energy= -1015.931655 mode=downhill
new step= 1.79 predicted energy= -1015.931661
--------
Step 17
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.08016668 0.06460831 -0.16375845
2 C 6.0000 -1.28444822 -0.60066746 0.11438603
3 C 6.0000 -1.42145429 -1.97294725 0.02731874
4 C 6.0000 -0.31780242 -2.75465475 -0.30296249
5 C 6.0000 0.89952056 -2.14049776 -0.57710574
6 C 6.0000 0.98557025 -0.76049779 -0.53471917
7 H 1.0000 -2.37560147 -2.43249115 0.23186163
8 H 1.0000 1.78092112 -2.71289409 -0.82824835
9 N 7.0000 0.06460054 1.46814913 -0.09794858
10 C 6.0000 -0.42024909 2.39025020 -1.11805471
11 N 7.0000 0.50276156 2.00078538 1.10009776
12 N 7.0000 -2.49778702 0.14558368 0.52805463
13 O 8.0000 -0.49898617 -4.09329556 -0.34432852
14 N 7.0000 2.29220446 -0.18164040 -0.91674760
15 H 1.0000 -1.22996615 3.00472099 -0.72913632
16 H 1.0000 -0.77306980 1.79025152 -1.95236392
17 H 1.0000 0.39229740 3.02787205 -1.45929175
18 O 8.0000 3.28856235 -0.77351672 -0.53085982
19 O 8.0000 2.28197486 0.81757086 -1.61965841
20 O 8.0000 0.85195157 1.20128266 1.96018035
21 O 8.0000 0.51940542 3.21740741 1.17864898
22 H 1.0000 0.32401802 -4.54655618 -0.55779873
23 O 8.0000 -2.34807524 1.18769597 1.14478480
24 O 8.0000 -3.57428156 -0.35172269 0.22758603
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.0621067905
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.4839935249 -5.3706311986 -0.3766822112
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.34665E-07
Largest S eigenvalue : 6.05182E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.35D-07 5.28D-07 5.62D-07 2.06D-06 4.04D-06 6.05D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 6783.4
Time prior to 1st pass: 6783.4
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9315792120 -2.44D+03 9.90D-05 5.09D-04 6808.6
d= 0,ls=0.0,diis 2 -1015.9316563712 -7.72D-05 1.34D-05 1.35D-05 6830.2
d= 0,ls=0.0,diis 3 -1015.9316530394 3.33D-06 1.02D-05 5.45D-05 6851.9
d= 0,ls=0.0,diis 4 -1015.9316579457 -4.91D-06 2.71D-06 2.11D-06 6873.6
d= 0,ls=0.0,diis 5 -1015.9316580683 -1.23D-07 1.20D-06 8.53D-07 6895.2
Total DFT energy = -1015.931658068273
One electron energy = -4216.292199799938
Coulomb energy = 1904.164285279220
Exchange-Corr. energy = -127.865850338052
Nuclear repulsion energy = 1424.062106790497
Numeric. integr. density = 131.999957927220
Total iterative time = 111.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023653D+01
MO Center= -4.2D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565249 10 C s 225 0.452893 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273928D+00
MO Center= 2.3D+00, -5.0D-02, -9.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.381422 14 N s 404 0.260192 18 O s
433 0.260095 19 O s 349 0.170736 14 N s
408 0.150779 18 O s 437 0.151153 19 O s
Vector 20 Occ=2.000000D+00 E=-1.272791D+00
MO Center= -2.5D+00, 2.9D-01, 5.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.381532 12 N s 530 0.262001 23 O s
559 0.257588 24 O s 291 0.164866 12 N s
534 0.154425 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262576D+00
MO Center= 5.2D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400788 11 N s 491 0.249596 21 O s
462 0.239364 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130866D+00
MO Center= -3.4D-01, -3.9D+00, -3.7D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504984 13 O s 320 0.349282 13 O s
312 -0.171450 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101646D+00
MO Center= 2.5D+00, -5.4D-02, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.355039 18 O s 433 0.355496 19 O s
408 -0.243126 18 O s 437 0.243730 19 O s
347 0.155662 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100005D+00
MO Center= -2.7D+00, 3.0D-01, 6.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.355618 24 O s 530 -0.352381 23 O s
534 -0.249337 23 O s 563 0.247930 24 O s
289 -0.151103 12 N py
Vector 25 Occ=2.000000D+00 E=-1.080819D+00
MO Center= 6.0D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350855 21 O s 462 -0.346898 20 O s
466 -0.256429 20 O s 495 0.254173 21 O s
260 0.202856 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015830D+00
MO Center= 9.5D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401602 9 N s 204 0.246176 9 N s
6 0.178315 1 C s
Vector 27 Occ=2.000000D+00 E=-9.414654D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221068 6 C s 35 0.213267 2 C s
122 0.185082 5 C s 64 0.179664 3 C s
200 -0.155050 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768212D-01
MO Center= -1.6D-01, -7.4D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263278 2 C s 151 -0.255593 6 C s
353 0.166495 14 N s 64 0.164107 3 C s
295 -0.160804 12 N s 122 -0.156606 5 C s
Vector 29 Occ=2.000000D+00 E=-8.348280D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278633 4 C s 6 -0.179348 1 C s
122 0.172238 5 C s 64 0.170430 3 C s
Vector 30 Occ=2.000000D+00 E=-7.739609D-01
MO Center= -7.3D-03, 9.8D-01, -3.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.193766 11 N s 229 -0.187606 10 C s
6 -0.179677 1 C s
Vector 31 Occ=2.000000D+00 E=-7.704117D-01
MO Center= -2.5D-01, 1.1D+00, -4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.315998 10 C s 6 -0.185894 1 C s
10 -0.152836 1 C s
Vector 32 Occ=2.000000D+00 E=-7.562525D-01
MO Center= 4.2D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280225 5 C s 64 -0.260702 3 C s
345 -0.161057 14 N s
Vector 33 Occ=2.000000D+00 E=-6.992366D-01
MO Center= -4.5D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217812 4 C s 318 0.157918 13 O py
Vector 34 Occ=2.000000D+00 E=-6.495552D-01
MO Center= -2.2D-01, -6.1D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.146082 12 N s 8 -0.143185 1 C py
151 0.139309 6 C s
Vector 35 Occ=2.000000D+00 E=-6.386920D-01
MO Center= 2.1D-01, -2.8D-01, -3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219443 14 N s 408 -0.170935 18 O s
404 -0.166648 18 O s 437 -0.166811 19 O s
433 -0.161125 19 O s
Vector 36 Occ=2.000000D+00 E=-6.188786D-01
MO Center= 5.8D-02, -9.6D-01, -3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.152850 19 O s
Vector 37 Occ=2.000000D+00 E=-5.976043D-01
MO Center= -3.4D-01, -3.6D-01, -7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.230353 9 N s 534 -0.175757 23 O s
16 -0.153421 1 C py 530 -0.152528 23 O s
Vector 38 Occ=2.000000D+00 E=-5.866625D-01
MO Center= 5.8D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.296858 9 N s 466 -0.257527 20 O s
462 -0.237973 20 O s 258 0.233499 11 N s
495 -0.227996 21 O s 491 -0.204946 21 O s
266 -0.175625 11 N s 262 0.155241 11 N s
Vector 39 Occ=2.000000D+00 E=-5.799103D-01
MO Center= 6.9D-04, 6.6D-03, 2.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.198873 9 N s 353 0.165821 14 N s
290 0.154107 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.730889D-01
MO Center= -8.4D-01, -3.1D-01, 4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.211351 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.671220D-01
MO Center= 2.2D-01, 1.3D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.269489 11 N px 255 0.177629 11 N px
263 0.165474 11 N px
Vector 42 Occ=2.000000D+00 E=-5.635151D-01
MO Center= 1.7D+00, -1.1D-01, -6.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.242916 14 N pz 435 0.170353 19 O py
437 0.166938 19 O s 408 -0.163176 18 O s
344 0.159821 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583580D-01
MO Center= -1.8D+00, -7.0D-01, 1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237027 24 O s 559 0.199607 24 O s
288 0.180412 12 N px 560 -0.168043 24 O px
Vector 44 Occ=2.000000D+00 E=-5.547632D-01
MO Center= -5.4D-02, 1.7D+00, 2.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.179423 21 O s 260 -0.151285 11 N py
491 0.151130 21 O s
Vector 45 Occ=2.000000D+00 E=-5.491882D-01
MO Center= 9.3D-01, -1.1D-01, -4.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202220 14 N py 437 -0.187666 19 O s
408 0.160593 18 O s
Vector 46 Occ=2.000000D+00 E=-5.314466D-01
MO Center= 5.0D-02, -3.7D-01, 5.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.157035 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159102D-01
MO Center= -2.1D-01, 6.1D-01, 6.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171938 20 O s 495 -0.168531 21 O s
260 0.156088 11 N py
Vector 48 Occ=2.000000D+00 E=-4.866780D-01
MO Center= -5.7D-01, -3.5D-01, -1.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.157582 3 C py
Vector 49 Occ=2.000000D+00 E=-4.809582D-01
MO Center= -3.1D-01, -2.5D+00, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.236351 13 O pz 101 -0.209966 4 C s
323 0.205132 13 O pz 16 -0.201507 1 C py
96 0.202212 4 C pz 266 0.185702 11 N s
315 0.161039 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.719877D-01
MO Center= -5.7D-02, -1.0D+00, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.138558 3 C px 230 0.133069 10 C px
186 0.129098 8 H s
Vector 51 Occ=2.000000D+00 E=-4.571726D-01
MO Center= -3.2D-01, 1.2D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.198946 10 C px 370 -0.165121 15 H s
Vector 52 Occ=2.000000D+00 E=-4.450333D-01
MO Center= -3.4D-01, 1.8D+00, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223947 10 C py 380 -0.218486 16 H s
266 0.187925 11 N s 227 0.160212 10 C py
101 -0.152764 4 C s 235 0.151436 10 C py
379 -0.150451 16 H s
Vector 53 Occ=2.000000D+00 E=-4.360713D-01
MO Center= -4.1D-01, -3.2D+00, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255520 13 O px 320 -0.220366 13 O s
321 0.200758 13 O px 313 0.179022 13 O px
94 -0.170363 4 C px 98 -0.163417 4 C px
Vector 54 Occ=2.000000D+00 E=-4.150757D-01
MO Center= -1.9D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.247492 11 N s 319 -0.224349 13 O pz
101 -0.204089 4 C s 323 -0.199762 13 O pz
16 -0.186742 1 C py 9 0.160851 1 C pz
154 0.156430 6 C pz 315 -0.153185 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.609472D-01
MO Center= 1.0D-01, -6.1D-01, -2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.199257 18 O py 410 0.180998 18 O py
561 0.171271 24 O py 565 0.156318 24 O py
405 0.154004 18 O px
Vector 56 Occ=2.000000D+00 E=-3.568160D-01
MO Center= 2.1D+00, 1.8D-01, -9.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.323639 1 C py 101 0.240574 4 C s
436 0.240229 19 O pz 407 -0.223870 18 O pz
440 0.222063 19 O pz 160 -0.213330 6 C px
411 -0.199684 18 O pz 208 -0.168161 9 N s
155 -0.166759 6 C s 432 0.165716 19 O pz
Vector 57 Occ=2.000000D+00 E=-3.556638D-01
MO Center= -1.8D+00, 5.2D-01, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.221006 23 O pz 531 -0.212644 23 O px
537 0.205699 23 O pz 535 -0.200154 23 O px
529 0.153226 23 O pz 39 0.151009 2 C s
Vector 58 Occ=2.000000D+00 E=-3.525113D-01
MO Center= -1.4D+00, 3.5D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.232155 12 N s 562 0.210943 24 O pz
44 0.199442 2 C px 566 0.194279 24 O pz
434 0.181745 19 O px 45 -0.171765 2 C py
438 0.168518 19 O px 533 -0.163178 23 O pz
353 0.153164 14 N s
Vector 59 Occ=2.000000D+00 E=-3.502640D-01
MO Center= 9.1D-01, 2.3D-01, -5.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.229941 19 O px 438 0.214315 19 O px
160 -0.170704 6 C px 430 0.161045 19 O px
Vector 60 Occ=2.000000D+00 E=-3.442777D-01
MO Center= 4.8D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.405392 9 N s 494 0.276040 21 O pz
498 0.251290 21 O pz 16 -0.232523 1 C py
465 0.208989 20 O pz 101 -0.195963 4 C s
490 0.193560 21 O pz 469 0.180507 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.360949D-01
MO Center= -5.3D-01, -4.6D-02, -2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.222155 24 O py 565 0.200473 24 O py
531 0.181534 23 O px 406 -0.170223 18 O py
535 0.169881 23 O px 557 0.154653 24 O py
410 -0.151406 18 O py
Vector 62 Occ=2.000000D+00 E=-3.279410D-01
MO Center= 4.3D-01, 2.1D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.280559 20 O px 492 -0.279967 21 O px
467 0.254262 20 O px 496 -0.253419 21 O px
459 0.193146 20 O px 488 -0.192653 21 O px
101 -0.164661 4 C s 16 -0.153258 1 C py
Vector 63 Occ=2.000000D+00 E=-3.205104D-01
MO Center= 1.0D-01, -6.4D-01, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.162291 19 O px 125 -0.155446 5 C pz
438 0.156103 19 O px 38 0.154252 2 C pz
208 0.154992 9 N s 266 -0.151159 11 N s
Vector 64 Occ=2.000000D+00 E=-3.177794D-01
MO Center= 3.7D-01, 7.8D-01, 9.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.237990 20 O py 468 0.212650 20 O py
494 -0.208732 21 O pz 266 -0.206874 11 N s
498 -0.195977 21 O pz 10 0.192843 1 C s
460 0.167116 20 O py 208 0.158179 9 N s
469 0.157216 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.975349D-01
MO Center= 7.8D-02, 1.2D+00, 9.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.298729 9 N px 205 0.293174 9 N px
197 0.201180 9 N px 11 -0.157805 1 C px
Vector 66 Occ=2.000000D+00 E=-2.911727D-01
MO Center= 2.8D-02, -3.1D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174171 1 C pz 319 0.166161 13 O pz
323 0.159384 13 O pz
Vector 67 Occ=0.000000D+00 E=-1.328073D-01
MO Center= -9.1D-01, -5.2D-01, 8.7D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.271159 1 C py 294 -0.219416 12 N pz
101 0.213184 4 C s 266 -0.205495 11 N s
129 -0.193512 5 C pz 290 -0.194464 12 N pz
71 0.182639 3 C pz 537 0.177140 23 O pz
566 0.170781 24 O pz 133 -0.166513 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.253906D-01
MO Center= 7.6D-01, -1.1D-01, -4.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.243682 1 C py 352 -0.241834 14 N pz
101 0.234764 4 C s 13 0.223386 1 C pz
266 -0.223209 11 N s 348 -0.211020 14 N pz
411 0.189179 18 O pz 440 0.177066 19 O pz
351 -0.169380 14 N py 407 0.166789 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.595247D-02
MO Center= 4.8D-01, 1.2D+00, 7.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.468134 14 N s 263 0.371005 11 N px
259 0.314333 11 N px 17 0.253799 1 C pz
496 -0.227361 21 O px 467 -0.219340 20 O px
255 0.210637 11 N px 492 -0.194487 21 O px
266 -0.186044 11 N s 295 -0.185140 12 N s
Vector 70 Occ=0.000000D+00 E=-6.028432D-02
MO Center= 3.6D-01, -2.7D-01, 9.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.342966 1 C py 160 -0.312190 6 C px
100 -0.301891 4 C pz 17 -0.293689 1 C pz
162 0.285326 6 C pz 208 -0.251724 9 N s
266 0.245997 11 N s 158 0.228844 6 C pz
237 -0.229655 10 C s 44 -0.218517 2 C px
Vector 71 Occ=0.000000D+00 E=-5.507479D-02
MO Center= -6.8D-01, -8.6D-01, -9.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.473089 5 C pz 162 -0.454656 6 C pz
42 0.345104 2 C pz 46 0.346685 2 C pz
129 0.274473 5 C pz 353 -0.249167 14 N s
158 -0.240696 6 C pz 38 0.227980 2 C pz
294 -0.225733 12 N pz 75 -0.200410 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.094691D-02
MO Center= 9.2D-01, -4.6D+00, -7.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.211974 8 H s 518 1.072594 22 H s
131 -0.876885 5 C px 101 -0.673497 4 C s
517 0.628169 22 H s 160 0.557027 6 C px
103 0.509805 4 C py 295 -0.481886 12 N s
44 -0.451226 2 C px 97 -0.424391 4 C s
Vector 73 Occ=0.000000D+00 E=-1.254523D-02
MO Center= -1.0D+00, 5.0D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.196642 10 C s 382 -2.244494 16 H s
208 -1.385129 9 N s 178 -1.321385 7 H s
233 1.137703 10 C s 353 1.099639 14 N s
73 -1.064832 3 C px 160 -0.866827 6 C px
44 0.822133 2 C px 74 -0.725325 3 C py
Vector 74 Occ=0.000000D+00 E= 2.130596D-03
MO Center= 7.3D-01, -1.9D+00, -9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.536123 8 H s 131 -2.793802 5 C px
178 -2.393084 7 H s 73 -2.378408 3 C px
16 -2.317495 1 C py 101 -1.858861 4 C s
208 1.628204 9 N s 237 -1.602502 10 C s
15 -1.590840 1 C px 160 1.511725 6 C px
Vector 75 Occ=0.000000D+00 E= 6.207216D-03
MO Center= -2.4D+00, -2.0D+00, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.098401 7 H s 73 2.896877 3 C px
44 -1.555514 2 C px 72 -1.514131 3 C s
15 1.492190 1 C px 101 -1.110389 4 C s
131 1.103671 5 C px 382 -1.073610 16 H s
160 -1.037807 6 C px 353 1.042053 14 N s
Vector 76 Occ=0.000000D+00 E= 1.103933D-02
MO Center= 3.0D-01, 3.6D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.822070 10 C s 188 3.364430 8 H s
160 2.799997 6 C px 131 -2.750569 5 C px
353 -1.616409 14 N s 15 -1.487911 1 C px
295 -1.477246 12 N s 392 -1.475793 17 H s
372 -1.409152 15 H s 103 -1.383341 4 C py
Vector 77 Occ=0.000000D+00 E= 2.702653D-02
MO Center= 1.0D-01, 7.2D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.171896 16 H s 295 2.944283 12 N s
208 -1.975065 9 N s 17 1.945670 1 C pz
392 -1.809426 17 H s 160 -1.514107 6 C px
46 -1.451948 2 C pz 211 -1.342077 9 N pz
372 -1.347506 15 H s 269 -1.322206 11 N pz
Vector 78 Occ=0.000000D+00 E= 3.289375D-02
MO Center= -2.6D-01, 1.5D-01, -9.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.485926 2 C px 160 3.151626 6 C px
295 2.587084 12 N s 353 -2.532928 14 N s
392 2.403211 17 H s 45 -1.863520 2 C py
178 1.558448 7 H s 188 -1.516548 8 H s
372 -1.517735 15 H s 15 -1.228325 1 C px
Vector 79 Occ=0.000000D+00 E= 3.791878D-02
MO Center= -6.3D-01, 3.8D-01, -5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.684745 15 H s 162 1.741103 6 C pz
392 -1.682074 17 H s 133 -1.437028 5 C pz
16 1.236294 1 C py 382 -1.202163 16 H s
295 -1.115733 12 N s 45 1.068589 2 C py
46 1.038453 2 C pz 101 0.994552 4 C s
Vector 80 Occ=0.000000D+00 E= 4.946804D-02
MO Center= -3.6D-01, 1.3D-01, -6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.813657 10 C s 103 3.714819 4 C py
44 -2.966028 2 C px 132 -2.567723 5 C py
101 -2.479702 4 C s 188 -2.077571 8 H s
372 -2.069674 15 H s 518 2.057850 22 H s
16 -1.984680 1 C py 15 1.961094 1 C px
Vector 81 Occ=0.000000D+00 E= 5.692084D-02
MO Center= 4.5D-01, -2.8D+00, -8.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.669808 5 C py 160 2.590353 6 C px
518 2.402092 22 H s 103 2.371722 4 C py
188 2.161808 8 H s 15 -2.109788 1 C px
178 2.035997 7 H s 324 1.947009 13 O s
372 1.939314 15 H s 159 -1.911476 6 C s
Vector 82 Occ=0.000000D+00 E= 6.076563D-02
MO Center= 2.2D-01, -4.6D-01, -9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.314634 6 C px 16 -3.591289 1 C py
237 3.460551 10 C s 353 -3.149207 14 N s
208 3.102826 9 N s 188 -2.955439 8 H s
15 -2.526391 1 C px 392 -2.514518 17 H s
162 -2.375955 6 C pz 178 -2.052354 7 H s
Vector 83 Occ=0.000000D+00 E= 6.766808D-02
MO Center= -8.6D-01, -1.3D+00, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.123429 1 C py 295 -4.031947 12 N s
266 -3.785950 11 N s 101 3.432039 4 C s
237 -3.278855 10 C s 103 3.140835 4 C py
44 -2.869810 2 C px 46 2.557592 2 C pz
45 2.510477 2 C py 162 2.484547 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.975936D-02
MO Center= 3.2D-02, -7.4D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.585076 1 C py 295 -2.276260 12 N s
372 -2.142106 15 H s 46 1.883454 2 C pz
382 1.857168 16 H s 101 1.794485 4 C s
266 1.799544 11 N s 353 1.766388 14 N s
162 1.688001 6 C pz 470 -1.692387 20 O s
Vector 85 Occ=0.000000D+00 E= 7.541253D-02
MO Center= -1.7D-02, -1.0D+00, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.568818 5 C py 188 3.365575 8 H s
295 -2.858571 12 N s 44 -2.351479 2 C px
392 2.354566 17 H s 161 -2.332511 6 C py
382 -2.280186 16 H s 208 -2.071182 9 N s
353 2.046353 14 N s 178 -1.975270 7 H s
Vector 86 Occ=0.000000D+00 E= 8.217293D-02
MO Center= -5.9D-02, -1.6D-01, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.133796 1 C py 160 -4.668731 6 C px
208 -3.502998 9 N s 101 3.435059 4 C s
103 2.513871 4 C py 73 -2.307389 3 C px
353 2.292828 14 N s 178 -2.252091 7 H s
132 2.234038 5 C py 162 2.100642 6 C pz
Vector 87 Occ=0.000000D+00 E= 8.753495D-02
MO Center= 1.5D-01, -8.8D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.009401 10 C s 16 -5.154359 1 C py
101 -4.399337 4 C s 208 -2.792611 9 N s
266 2.632993 11 N s 104 2.363757 4 C pz
295 2.365888 12 N s 17 1.992108 1 C pz
239 -1.980612 10 C py 162 -1.914280 6 C pz
Vector 88 Occ=0.000000D+00 E= 8.923740D-02
MO Center= -9.5D-01, -1.3D+00, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.433315 10 C s 353 5.350378 14 N s
295 -4.309936 12 N s 160 -3.351933 6 C px
208 -3.118559 9 N s 131 2.789236 5 C px
162 2.779425 6 C pz 567 2.786998 24 O s
133 -2.568106 5 C pz 102 -2.451649 4 C px
Vector 89 Occ=0.000000D+00 E= 9.499792D-02
MO Center= 3.0D-01, -8.6D-01, -6.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.975257 1 C py 208 -7.233371 9 N s
101 7.027029 4 C s 188 -6.914918 8 H s
266 -6.090613 11 N s 103 6.055476 4 C py
353 -5.718894 14 N s 131 5.367943 5 C px
44 4.416182 2 C px 161 3.537619 6 C py
Vector 90 Occ=0.000000D+00 E= 9.755165D-02
MO Center= -6.4D-01, -6.6D-01, -8.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.955707 10 C s 15 -7.017974 1 C px
16 -6.219849 1 C py 131 -5.284565 5 C px
73 -5.225841 3 C px 160 5.068823 6 C px
101 -4.838321 4 C s 178 -4.794463 7 H s
74 -4.314703 3 C py 188 3.995436 8 H s
Vector 91 Occ=0.000000D+00 E= 1.038699D-01
MO Center= -7.9D-02, -1.1D+00, -6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.464514 5 C px 73 6.402999 3 C px
178 5.234923 7 H s 188 -4.891077 8 H s
102 -3.547659 4 C px 160 -3.337439 6 C px
74 2.928638 3 C py 353 2.900930 14 N s
15 2.501330 1 C px 237 2.416251 10 C s
Vector 92 Occ=0.000000D+00 E= 1.067043D-01
MO Center= 4.0D-01, -1.1D-01, -6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.016911 18 O s 295 4.775043 12 N s
353 -3.651361 14 N s 266 2.948949 11 N s
354 -2.529008 14 N px 470 -2.514304 20 O s
355 2.263609 14 N py 46 -1.997050 2 C pz
392 1.863573 17 H s 268 -1.837890 11 N py
Vector 93 Occ=0.000000D+00 E= 1.108390D-01
MO Center= -1.0D+00, 2.2D-01, -6.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.004515 10 C s 16 6.923502 1 C py
101 5.901413 4 C s 266 -5.264956 11 N s
74 4.776044 3 C py 178 4.655938 7 H s
211 4.304052 9 N pz 73 3.855290 3 C px
103 -3.072902 4 C py 132 2.881225 5 C py
Vector 94 Occ=0.000000D+00 E= 1.146467D-01
MO Center= -5.2D-01, -7.6D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.310111 10 C s 101 -6.908390 4 C s
131 -6.092023 5 C px 160 6.084904 6 C px
266 5.325217 11 N s 178 5.249796 7 H s
208 -5.237106 9 N s 188 4.907311 8 H s
14 -4.813774 1 C s 16 -3.539974 1 C py
Vector 95 Occ=0.000000D+00 E= 1.170945D-01
MO Center= -2.5D-01, 4.4D-01, -5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.800135 10 C s 295 -4.410112 12 N s
382 -3.590445 16 H s 268 2.837126 11 N py
103 2.751808 4 C py 499 -2.672662 21 O s
17 2.617766 1 C pz 211 2.574600 9 N pz
45 2.393933 2 C py 266 -2.377650 11 N s
Vector 96 Occ=0.000000D+00 E= 1.247545D-01
MO Center= 5.5D-01, -1.7D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.382194 11 N py 470 5.096621 20 O s
353 4.311328 14 N s 15 3.867799 1 C px
499 -3.831388 21 O s 16 3.516491 1 C py
101 3.439588 4 C s 160 -3.324632 6 C px
44 -2.442139 2 C px 266 -2.410638 11 N s
Vector 97 Occ=0.000000D+00 E= 1.295179D-01
MO Center= -3.9D-01, 1.3D+00, -8.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.115264 9 N s 266 -8.987733 11 N s
17 -6.444507 1 C pz 382 -5.833519 16 H s
237 -5.116465 10 C s 162 4.921792 6 C pz
372 4.638877 15 H s 211 4.356694 9 N pz
160 4.303254 6 C px 46 4.175112 2 C pz
Vector 98 Occ=0.000000D+00 E= 1.342252D-01
MO Center= 2.2D-01, 7.0D-01, -3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.177370 1 C py 101 16.983582 4 C s
266 -9.760335 11 N s 160 -9.101743 6 C px
237 -9.014980 10 C s 132 6.022452 5 C py
43 -5.472203 2 C s 74 4.954486 3 C py
295 4.854732 12 N s 208 -4.688028 9 N s
Vector 99 Occ=0.000000D+00 E= 1.358635D-01
MO Center= -9.2D-01, -6.6D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.009375 2 C px 101 8.190274 4 C s
16 7.939326 1 C py 15 -6.713826 1 C px
132 6.297328 5 C py 73 -6.138313 3 C px
266 -6.041236 11 N s 567 -6.006435 24 O s
103 -4.767419 4 C py 159 -4.782539 6 C s
Vector 100 Occ=0.000000D+00 E= 1.367489D-01
MO Center= -5.5D-01, 3.1D-01, -2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 9.267565 11 N s 208 -6.555791 9 N s
162 6.498822 6 C pz 16 -6.424539 1 C py
101 -6.143235 4 C s 133 -4.547385 5 C pz
392 -4.500273 17 H s 238 4.417325 10 C px
17 -4.214990 1 C pz 104 3.990554 4 C pz
Vector 101 Occ=0.000000D+00 E= 1.455465D-01
MO Center= -6.6D-01, 7.2D-01, -6.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.274160 1 C py 208 -12.339072 9 N s
101 11.876912 4 C s 160 -9.693589 6 C px
237 -9.224700 10 C s 353 8.864764 14 N s
74 5.893768 3 C py 162 5.738865 6 C pz
43 -5.591700 2 C s 15 4.771186 1 C px
Vector 102 Occ=0.000000D+00 E= 1.473758D-01
MO Center= -2.4D-01, -1.8D-01, -1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.410498 1 C py 101 10.304466 4 C s
44 8.792979 2 C px 15 -7.525625 1 C px
132 7.216666 5 C py 237 -6.450719 10 C s
102 5.604751 4 C px 160 5.496156 6 C px
266 -5.490057 11 N s 159 -5.431539 6 C s
Vector 103 Occ=0.000000D+00 E= 1.542771D-01
MO Center= -2.6D-01, -3.4D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.510981 1 C px 131 4.704598 5 C px
44 -4.675026 2 C px 160 -4.285408 6 C px
188 -4.218811 8 H s 567 4.140593 24 O s
296 3.503174 12 N px 46 -3.333275 2 C pz
295 -3.217276 12 N s 237 3.061069 10 C s
Vector 104 Occ=0.000000D+00 E= 1.559191D-01
MO Center= 4.2D-01, 2.3D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.471709 14 N s 266 7.776752 11 N s
237 -7.538088 10 C s 208 -7.398982 9 N s
160 -6.703778 6 C px 499 -5.490445 21 O s
470 5.404132 20 O s 103 4.479308 4 C py
268 4.330223 11 N py 269 -4.017708 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.595036D-01
MO Center= 4.7D-01, 7.2D-01, -9.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.096896 2 C px 353 -6.531679 14 N s
45 -6.467150 2 C py 441 6.285210 19 O s
295 5.850565 12 N s 392 5.230954 17 H s
16 4.600615 1 C py 132 4.073139 5 C py
101 3.811678 4 C s 73 -3.738970 3 C px
Vector 106 Occ=0.000000D+00 E= 1.654159D-01
MO Center= -2.5D-01, 3.5D-01, -6.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.684380 1 C py 101 13.810173 4 C s
266 -10.741433 11 N s 74 8.123052 3 C py
295 -7.595000 12 N s 132 6.853882 5 C py
160 -6.466684 6 C px 237 -5.753962 10 C s
103 -4.530254 4 C py 441 -4.534126 19 O s
Vector 107 Occ=0.000000D+00 E= 1.724094D-01
MO Center= 7.5D-01, 1.1D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.192301 18 O s 208 -6.647040 9 N s
266 6.463691 11 N s 46 -5.931212 2 C pz
103 -4.619934 4 C py 355 4.541448 14 N py
237 -4.152198 10 C s 353 -4.124340 14 N s
538 -4.087191 23 O s 441 -4.000146 19 O s
Vector 108 Occ=0.000000D+00 E= 1.755716D-01
MO Center= -7.2D-01, 1.3D-02, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.029695 9 N s 160 11.957783 6 C px
353 -9.641176 14 N s 17 -6.978359 1 C pz
266 -6.058541 11 N s 15 -4.787256 1 C px
16 -4.137361 1 C py 46 4.005073 2 C pz
211 3.979887 9 N pz 75 -3.926271 3 C pz
Vector 109 Occ=0.000000D+00 E= 1.802993D-01
MO Center= -2.1D-01, -1.3D+00, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.521133 11 N s 103 -10.306109 4 C py
295 10.310189 12 N s 162 -7.471179 6 C pz
45 -7.024384 2 C py 353 -7.049037 14 N s
44 6.955951 2 C px 160 6.522196 6 C px
17 6.120685 1 C pz 16 -5.834611 1 C py
Vector 110 Occ=0.000000D+00 E= 1.823559D-01
MO Center= -4.7D-01, -5.3D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.750536 12 N s 16 15.314838 1 C py
101 13.199303 4 C s 44 12.479262 2 C px
266 -10.150749 11 N s 46 -9.086122 2 C pz
159 -7.752554 6 C s 538 -7.755113 23 O s
43 -7.628495 2 C s 45 -7.226341 2 C py
Vector 111 Occ=0.000000D+00 E= 1.863639D-01
MO Center= -5.0D-01, -8.6D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.502577 12 N s 44 12.328577 2 C px
160 10.155004 6 C px 208 10.042612 9 N s
15 -9.589333 1 C px 567 -5.273222 24 O s
16 -5.039173 1 C py 237 -5.009961 10 C s
17 -4.874024 1 C pz 73 -4.255976 3 C px
Vector 112 Occ=0.000000D+00 E= 1.869822D-01
MO Center= 4.7D-02, -7.3D-01, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.270643 14 N s 162 9.935681 6 C pz
160 -9.482380 6 C px 17 -8.238124 1 C pz
161 -7.580308 6 C py 132 6.512168 5 C py
103 -6.343282 4 C py 441 -6.176560 19 O s
295 -5.572387 12 N s 46 4.610341 2 C pz
Vector 113 Occ=0.000000D+00 E= 1.957715D-01
MO Center= -2.9D-01, 4.8D-01, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.040126 10 C s 266 13.862612 11 N s
101 -13.417246 4 C s 16 -12.933404 1 C py
208 -10.189020 9 N s 160 7.331310 6 C px
132 -5.998963 5 C py 162 -5.800563 6 C pz
268 -5.156890 11 N py 353 -5.057081 14 N s
Vector 114 Occ=0.000000D+00 E= 2.088252D-01
MO Center= 1.0D+00, -1.7D-02, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.286116 14 N s 266 10.770413 11 N s
160 -9.719282 6 C px 101 -9.465760 4 C s
16 -9.297652 1 C py 412 -7.086421 18 O s
355 -5.751130 14 N py 15 5.405043 1 C px
72 -5.104783 3 C s 44 -4.899120 2 C px
Vector 115 Occ=0.000000D+00 E= 2.100337D-01
MO Center= 1.7D-01, -1.3D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.028356 1 C py 101 14.454572 4 C s
295 -11.614509 12 N s 208 -8.778966 9 N s
237 -8.495407 10 C s 353 -8.027989 14 N s
132 6.359089 5 C py 72 5.652856 3 C s
14 5.360676 1 C s 268 5.322703 11 N py
Vector 116 Occ=0.000000D+00 E= 2.144181D-01
MO Center= -1.5D-01, -3.5D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.976924 1 C py 101 12.490179 4 C s
44 7.707045 2 C px 266 -7.008530 11 N s
17 -6.673288 1 C pz 353 -6.481921 14 N s
132 5.887307 5 C py 295 5.232872 12 N s
208 -4.524684 9 N s 162 4.494320 6 C pz
Vector 117 Occ=0.000000D+00 E= 2.204571D-01
MO Center= 6.8D-01, -5.3D-01, 7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.915158 2 C px 295 8.714299 12 N s
46 -7.639154 2 C pz 17 7.368864 1 C pz
131 5.623911 5 C px 188 -5.638270 8 H s
15 -5.453198 1 C px 45 -4.854203 2 C py
159 -4.524727 6 C s 161 -3.909979 6 C py
Vector 118 Occ=0.000000D+00 E= 2.233628D-01
MO Center= -2.7D-01, -4.2D-01, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.387962 1 C py 101 9.975038 4 C s
237 -6.785409 10 C s 353 6.264264 14 N s
538 -5.861157 23 O s 160 -5.764653 6 C px
74 5.654340 3 C py 266 -5.098581 11 N s
295 4.975918 12 N s 297 4.998449 12 N py
Vector 119 Occ=0.000000D+00 E= 2.286907D-01
MO Center= -3.5D-01, -6.7D-01, 5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.141342 1 C py 15 -11.139112 1 C px
44 9.642245 2 C px 101 9.485130 4 C s
160 9.420112 6 C px 17 -8.609097 1 C pz
266 -7.427135 11 N s 46 6.127224 2 C pz
159 -5.867283 6 C s 178 5.879951 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315040D-01
MO Center= -2.7D-01, 6.7D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.039973 14 N s 17 -10.049371 1 C pz
162 7.188321 6 C pz 266 -6.991589 11 N s
46 6.351607 2 C pz 160 -5.681802 6 C px
295 5.643163 12 N s 43 -5.185498 2 C s
211 5.185909 9 N pz 237 5.209570 10 C s
Vector 121 Occ=0.000000D+00 E= 2.403603D-01
MO Center= -8.3D-02, 1.9D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.195492 6 C px 16 -11.753559 1 C py
101 -9.096213 4 C s 353 -8.986821 14 N s
15 -8.589582 1 C px 131 -6.984277 5 C px
43 6.356746 2 C s 161 4.080769 6 C py
295 -3.901355 12 N s 44 3.697596 2 C px
Vector 122 Occ=0.000000D+00 E= 2.435150D-01
MO Center= -6.9D-01, -1.3D+00, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.927236 1 C py 237 -10.266953 10 C s
45 9.138936 2 C py 103 8.322732 4 C py
101 7.651865 4 C s 208 -5.409269 9 N s
132 5.171094 5 C py 74 -5.049210 3 C py
297 -4.866370 12 N py 239 2.914050 10 C py
Vector 123 Occ=0.000000D+00 E= 2.483302D-01
MO Center= -1.1D+00, 2.1D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.662108 1 C px 44 -7.879948 2 C px
296 5.335935 12 N px 160 -5.097702 6 C px
73 4.170389 3 C px 538 -4.112974 23 O s
161 4.058662 6 C py 567 3.996133 24 O s
354 3.517709 14 N px 355 -3.491553 14 N py
Vector 124 Occ=0.000000D+00 E= 2.514441D-01
MO Center= -5.0D-01, -3.9D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.409321 1 C py 101 11.988300 4 C s
17 -8.742354 1 C pz 162 8.179352 6 C pz
295 8.042954 12 N s 44 7.965911 2 C px
74 7.369839 3 C py 237 -7.331334 10 C s
45 -7.059976 2 C py 297 6.774461 12 N py
Vector 125 Occ=0.000000D+00 E= 2.584467D-01
MO Center= 6.6D-01, -1.7D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.081699 10 C s 266 -11.779397 11 N s
132 6.530874 5 C py 161 -5.179301 6 C py
17 4.880684 1 C pz 188 4.778639 8 H s
159 -4.511763 6 C s 208 4.531415 9 N s
210 -4.412122 9 N py 43 -4.032224 2 C s
Vector 126 Occ=0.000000D+00 E= 2.602435D-01
MO Center= -1.8D-01, -8.9D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.737445 1 C py 101 22.696696 4 C s
208 -17.364164 9 N s 160 -13.359240 6 C px
17 12.849298 1 C pz 15 12.203836 1 C px
74 11.950780 3 C py 131 11.139150 5 C px
132 10.236762 5 C py 266 -9.422856 11 N s
Vector 127 Occ=0.000000D+00 E= 2.629198D-01
MO Center= -3.5D-01, 6.9D-02, -3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.880300 1 C py 237 -19.003402 10 C s
101 17.634423 4 C s 266 -10.191271 11 N s
295 -7.856754 12 N s 132 7.591792 5 C py
17 5.946691 1 C pz 14 5.691795 1 C s
72 5.658956 3 C s 45 5.255391 2 C py
Vector 128 Occ=0.000000D+00 E= 2.707128D-01
MO Center= 6.9D-02, 4.4D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.291688 9 N s 16 -9.623063 1 C py
44 -9.324239 2 C px 17 -7.739500 1 C pz
46 7.418773 2 C pz 237 -6.761639 10 C s
295 -6.383188 12 N s 15 6.249974 1 C px
101 -5.578544 4 C s 132 -5.230738 5 C py
Vector 129 Occ=0.000000D+00 E= 2.778377D-01
MO Center= 9.0D-02, -9.5D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.394256 9 N s 17 8.069010 1 C pz
266 -7.307642 11 N s 162 -6.913046 6 C pz
15 6.673283 1 C px 46 -6.294082 2 C pz
353 -6.250183 14 N s 131 4.897557 5 C px
160 -4.689760 6 C px 233 -4.662989 10 C s
Vector 130 Occ=0.000000D+00 E= 2.792582D-01
MO Center= -4.0D-01, -1.8D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 15.685260 1 C pz 46 -10.481480 2 C pz
162 -9.621268 6 C pz 237 -9.345548 10 C s
233 -6.713518 10 C s 295 6.557265 12 N s
211 -6.035247 9 N pz 208 5.560711 9 N s
75 4.798485 3 C pz 161 4.329742 6 C py
Vector 131 Occ=0.000000D+00 E= 2.845729D-01
MO Center= 2.0D-01, 1.9D-02, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.569667 9 N s 16 -20.886857 1 C py
101 -17.700435 4 C s 353 15.244490 14 N s
15 -14.663606 1 C px 161 -12.479796 6 C py
355 7.954484 14 N py 103 -7.551328 4 C py
131 -7.519746 5 C px 441 -7.037036 19 O s
Vector 132 Occ=0.000000D+00 E= 2.909094D-01
MO Center= 5.0D-01, -3.3D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.758932 14 N s 161 -7.477057 6 C py
441 -6.821228 19 O s 73 6.777421 3 C px
44 -6.244278 2 C px 355 6.253237 14 N py
237 5.601978 10 C s 268 -5.421050 11 N py
14 -5.390918 1 C s 162 5.232717 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.938252D-01
MO Center= -2.9D-01, -1.7D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.559708 3 C px 131 10.964084 5 C px
15 8.691887 1 C px 102 -7.863399 4 C px
353 -7.493753 14 N s 266 6.838070 11 N s
188 -6.391949 8 H s 178 6.008271 7 H s
160 -5.668535 6 C px 44 -5.180525 2 C px
Vector 134 Occ=0.000000D+00 E= 2.971162D-01
MO Center= -1.3D+00, -5.0D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.916730 12 N s 16 12.556423 1 C py
101 10.791260 4 C s 15 9.167725 1 C px
43 -9.013244 2 C s 266 -8.952245 11 N s
132 6.626320 5 C py 160 -6.002908 6 C px
74 5.875254 3 C py 296 5.117214 12 N px
Vector 135 Occ=0.000000D+00 E= 2.975811D-01
MO Center= -6.5D-02, -4.2D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.119560 9 N s 16 -14.204846 1 C py
131 -9.605026 5 C px 101 -9.451061 4 C s
160 9.006430 6 C px 103 -5.875056 4 C py
324 -5.413565 13 O s 15 -5.022751 1 C px
237 4.843311 10 C s 188 4.645517 8 H s
Vector 136 Occ=0.000000D+00 E= 3.020962D-01
MO Center= 7.3D-01, -4.9D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.462275 14 N s 15 -7.064355 1 C px
355 -5.542234 14 N py 44 5.099853 2 C px
412 -5.015036 18 O s 160 4.853544 6 C px
208 -4.750412 9 N s 10 4.064450 1 C s
354 -3.987897 14 N px 266 3.717584 11 N s
Vector 137 Occ=0.000000D+00 E= 3.131436D-01
MO Center= 1.0D-01, 1.0D+00, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.141176 9 N s 266 -17.591909 11 N s
237 -9.534324 10 C s 15 8.753048 1 C px
295 8.636008 12 N s 44 -6.974037 2 C px
269 5.745460 11 N pz 101 5.662081 4 C s
73 5.588823 3 C px 268 5.302707 11 N py
Vector 138 Occ=0.000000D+00 E= 3.136612D-01
MO Center= 5.6D-01, 5.1D-01, -5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.451395 14 N s 16 5.215541 1 C py
161 -4.972117 6 C py 295 -4.805419 12 N s
45 -4.344662 2 C py 209 -4.333668 9 N px
132 4.297417 5 C py 267 4.030746 11 N px
159 -3.987697 6 C s 39 3.711039 2 C s
Vector 139 Occ=0.000000D+00 E= 3.146724D-01
MO Center= -5.7D-01, -8.1D-01, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.894062 1 C py 208 -12.495697 9 N s
101 12.048880 4 C s 15 10.356643 1 C px
160 -9.190056 6 C px 295 9.129573 12 N s
296 9.143216 12 N px 43 -8.347625 2 C s
74 7.843256 3 C py 324 -7.348837 13 O s
Vector 140 Occ=0.000000D+00 E= 3.172468D-01
MO Center= 4.7D-01, 1.1D-01, -4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.658033 6 C py 210 6.944578 9 N py
132 -6.649968 5 C py 208 -6.088880 9 N s
266 -5.033623 11 N s 354 -4.643478 14 N px
17 4.110189 1 C pz 46 -3.942095 2 C pz
209 -3.719614 9 N px 73 3.694757 3 C px
Vector 141 Occ=0.000000D+00 E= 3.206499D-01
MO Center= -7.8D-02, 2.6D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.111165 9 N s 266 -13.534469 11 N s
44 10.259738 2 C px 15 -8.910070 1 C px
160 8.886713 6 C px 45 -7.370655 2 C py
17 -6.910939 1 C pz 269 6.789839 11 N pz
295 6.554946 12 N s 354 -5.740120 14 N px
Vector 142 Occ=0.000000D+00 E= 3.259690D-01
MO Center= 3.9D-01, 8.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.316764 11 N s 208 -19.104170 9 N s
211 -11.459084 9 N pz 161 -8.896176 6 C py
268 -8.536586 11 N py 269 -8.258443 11 N pz
101 -7.772430 4 C s 103 -5.738181 4 C py
297 -5.107722 12 N py 353 5.013811 14 N s
Vector 143 Occ=0.000000D+00 E= 3.334267D-01
MO Center= -2.7D-02, 1.1D+00, 2.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.710020 11 N s 101 -9.198627 4 C s
211 -8.152032 9 N pz 210 -8.097010 9 N py
16 -6.251557 1 C py 17 6.164916 1 C pz
295 5.286535 12 N s 132 -5.069994 5 C py
162 -4.936342 6 C pz 45 -4.825191 2 C py
Vector 144 Occ=0.000000D+00 E= 3.355277D-01
MO Center= -4.0D-01, 3.8D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.926094 9 N py 237 -14.781933 10 C s
101 12.328809 4 C s 16 9.329634 1 C py
266 -8.834292 11 N s 44 8.655786 2 C px
160 -8.437809 6 C px 353 8.431524 14 N s
208 -7.716579 9 N s 10 7.100014 1 C s
Vector 145 Occ=0.000000D+00 E= 3.407186D-01
MO Center= -3.1D-01, -4.7D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.514264 3 C py 160 -6.440310 6 C px
295 -5.777466 12 N s 268 -4.630254 11 N py
103 -4.588358 4 C py 441 4.593364 19 O s
131 4.566188 5 C px 353 -4.530544 14 N s
15 4.426233 1 C px 266 4.222790 11 N s
Vector 146 Occ=0.000000D+00 E= 3.484712D-01
MO Center= 4.2D-01, -1.7D-01, 5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.963223 11 N s 16 -36.366439 1 C py
101 -35.419962 4 C s 160 13.964405 6 C px
14 -10.540707 1 C s 159 10.319302 6 C s
43 10.150392 2 C s 211 -9.983399 9 N pz
132 -9.140521 5 C py 237 8.690354 10 C s
Vector 147 Occ=0.000000D+00 E= 3.501665D-01
MO Center= 1.1D-01, -5.5D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.160920 10 C s 208 10.088806 9 N s
353 -9.133582 14 N s 16 -8.074315 1 C py
266 -7.547633 11 N s 441 7.444667 19 O s
15 7.206225 1 C px 355 -7.061337 14 N py
44 -6.865056 2 C px 324 -6.286579 13 O s
Vector 148 Occ=0.000000D+00 E= 3.573186D-01
MO Center= 9.2D-01, -1.5D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.728728 6 C px 16 -10.565940 1 C py
15 -8.041499 1 C px 355 6.808334 14 N py
43 6.069434 2 C s 101 -5.805353 4 C s
354 -5.572980 14 N px 208 4.940444 9 N s
131 -4.818579 5 C px 441 -4.808501 19 O s
Vector 149 Occ=0.000000D+00 E= 3.594703D-01
MO Center= -1.3D+00, -3.3D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.793010 11 N s 16 16.415466 1 C py
208 -15.596371 9 N s 44 14.455468 2 C px
353 12.039160 14 N s 45 -11.053513 2 C py
159 -9.807839 6 C s 15 -7.214081 1 C px
74 6.731460 3 C py 538 6.384119 23 O s
Vector 150 Occ=0.000000D+00 E= 3.649658D-01
MO Center= 1.4D-01, 9.4D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.432839 11 N s 208 -20.048706 9 N s
211 -12.108835 9 N pz 295 10.284719 12 N s
268 -9.620839 11 N py 101 -9.335018 4 C s
15 7.692898 1 C px 160 -7.333573 6 C px
16 -6.202430 1 C py 470 -5.437953 20 O s
Vector 151 Occ=0.000000D+00 E= 3.672469D-01
MO Center= -2.8D-01, 8.5D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.763641 11 N s 208 -11.244582 9 N s
237 -8.475054 10 C s 353 8.248441 14 N s
210 -7.819361 9 N py 160 -7.672755 6 C px
161 -6.848905 6 C py 297 6.797058 12 N py
295 6.499952 12 N s 211 -5.933471 9 N pz
Vector 152 Occ=0.000000D+00 E= 3.695097D-01
MO Center= 5.1D-01, -2.4D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.888928 11 N s 16 -19.470251 1 C py
101 -17.861746 4 C s 103 -16.462167 4 C py
45 -14.857364 2 C py 161 -12.888061 6 C py
295 11.727897 12 N s 14 -9.502161 1 C s
74 8.558863 3 C py 237 8.535711 10 C s
Vector 153 Occ=0.000000D+00 E= 3.770793D-01
MO Center= -2.9D-01, -5.1D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.370269 2 C py 103 9.370627 4 C py
295 -9.134376 12 N s 208 -9.055289 9 N s
16 8.764093 1 C py 17 7.734795 1 C pz
74 -6.825645 3 C py 441 5.253935 19 O s
44 -5.189936 2 C px 162 -5.018724 6 C pz
Vector 154 Occ=0.000000D+00 E= 3.851016D-01
MO Center= 5.9D-02, 1.1D+00, 8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.338323 9 N s 16 -17.190407 1 C py
101 -15.775663 4 C s 103 -14.339014 4 C py
266 11.169118 11 N s 45 -10.387942 2 C py
499 -9.875537 21 O s 161 -8.784120 6 C py
353 8.311752 14 N s 269 7.814781 11 N pz
Vector 155 Occ=0.000000D+00 E= 3.877395D-01
MO Center= 3.3D-01, 5.1D-01, 5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 53.957895 11 N s 101 -42.127109 4 C s
16 -37.354737 1 C py 237 20.194657 10 C s
211 -16.406166 9 N pz 44 -13.905807 2 C px
268 -13.905024 11 N py 14 -13.597145 1 C s
72 -12.942154 3 C s 132 -12.782476 5 C py
Vector 156 Occ=0.000000D+00 E= 3.958374D-01
MO Center= -8.7D-01, 1.5D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 27.860236 12 N s 101 26.246701 4 C s
16 25.289607 1 C py 266 -18.236452 11 N s
160 -16.475314 6 C px 43 -13.717069 2 C s
567 -12.547342 24 O s 353 11.241578 14 N s
237 -11.112123 10 C s 211 9.880588 9 N pz
Vector 157 Occ=0.000000D+00 E= 4.035030D-01
MO Center= 4.7D-01, 5.8D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.902537 1 C py 208 -16.909300 9 N s
353 -16.780532 14 N s 101 16.626167 4 C s
15 14.271733 1 C px 160 -12.662855 6 C px
470 -8.824028 20 O s 131 7.544909 5 C px
268 -7.571130 11 N py 441 7.199955 19 O s
Vector 158 Occ=0.000000D+00 E= 4.059964D-01
MO Center= 1.6D-01, 5.2D-01, 3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.092427 1 C py 353 22.013970 14 N s
208 -20.255160 9 N s 44 16.988548 2 C px
101 16.654992 4 C s 17 12.718992 1 C pz
160 -10.488473 6 C px 159 -10.211170 6 C s
46 -10.002806 2 C pz 132 9.690861 5 C py
Vector 159 Occ=0.000000D+00 E= 4.145909D-01
MO Center= 2.8D-01, 5.7D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 20.804337 6 C px 295 19.705799 12 N s
353 -19.722506 14 N s 15 -14.196827 1 C px
44 13.811997 2 C px 101 -13.879702 4 C s
266 12.547907 11 N s 16 -11.901336 1 C py
208 11.621341 9 N s 412 10.519116 18 O s
Vector 160 Occ=0.000000D+00 E= 4.172626D-01
MO Center= 1.3D-01, 2.3D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 33.714497 9 N s 16 -28.828002 1 C py
101 -21.746706 4 C s 353 17.773040 14 N s
295 14.356187 12 N s 237 12.511520 10 C s
269 10.631160 11 N pz 266 -8.674859 11 N s
132 -8.392334 5 C py 14 -8.260381 1 C s
Vector 161 Occ=0.000000D+00 E= 4.273986D-01
MO Center= -9.4D-02, 1.6D-02, 2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.109257 11 N s 353 -15.895740 14 N s
211 -11.424973 9 N pz 17 10.669498 1 C pz
160 10.319201 6 C px 101 -10.139337 4 C s
208 -9.982645 9 N s 441 8.804286 19 O s
16 -8.644692 1 C py 161 8.307887 6 C py
Vector 162 Occ=0.000000D+00 E= 4.389665D-01
MO Center= -3.7D-01, -2.3D-02, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.767988 6 C px 15 -9.820685 1 C px
266 -9.565963 11 N s 237 7.831877 10 C s
44 7.653461 2 C px 208 6.606612 9 N s
162 -6.108582 6 C pz 68 -5.921759 3 C s
210 -5.905432 9 N py 45 -5.761838 2 C py
Vector 163 Occ=0.000000D+00 E= 4.452404D-01
MO Center= 1.7D-01, 4.9D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 12.662209 20 O s 237 -10.012672 10 C s
266 9.613146 11 N s 499 -8.667182 21 O s
16 -7.857307 1 C py 101 -7.479165 4 C s
155 6.795144 6 C s 268 6.099470 11 N py
39 6.009881 2 C s 441 5.876191 19 O s
Vector 164 Occ=0.000000D+00 E= 4.487935D-01
MO Center= -1.3D-01, 2.7D-03, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.344341 11 N s 101 -15.069136 4 C s
44 -13.320419 2 C px 470 -11.593483 20 O s
17 -10.104033 1 C pz 16 -9.898251 1 C py
74 -9.935467 3 C py 46 9.196099 2 C pz
160 -8.836014 6 C px 353 8.692145 14 N s
Vector 165 Occ=0.000000D+00 E= 4.578274D-01
MO Center= -3.4D-01, -6.3D-01, 8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.227309 1 C py 101 16.286027 4 C s
208 -11.387477 9 N s 538 -7.790610 23 O s
74 6.752200 3 C py 441 6.040027 19 O s
237 -5.788885 10 C s 72 5.632794 3 C s
132 5.292184 5 C py 324 -4.778273 13 O s
Vector 166 Occ=0.000000D+00 E= 4.627438D-01
MO Center= -1.5D-01, -6.0D-01, -8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 18.877881 12 N s 266 11.272257 11 N s
441 -10.518020 19 O s 538 -10.408071 23 O s
353 9.537222 14 N s 10 -9.100353 1 C s
68 -7.999588 3 C s 45 -7.529287 2 C py
499 -7.418244 21 O s 210 -6.857001 9 N py
Vector 167 Occ=0.000000D+00 E= 4.671841D-01
MO Center= -1.1D+00, -1.8D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 16.678550 23 O s 295 -11.241939 12 N s
567 -9.226142 24 O s 297 -8.465717 12 N py
160 -7.836974 6 C px 45 7.242728 2 C py
298 -7.000913 12 N pz 44 -6.678141 2 C px
15 5.808191 1 C px 101 4.428341 4 C s
Vector 168 Occ=0.000000D+00 E= 4.743467D-01
MO Center= 3.5D-01, 1.5D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.407487 9 N py 353 13.340005 14 N s
441 -12.008341 19 O s 160 -9.903659 6 C px
16 9.627470 1 C py 101 9.312289 4 C s
266 -8.436390 11 N s 538 8.379150 23 O s
295 -8.280285 12 N s 39 7.829222 2 C s
Vector 169 Occ=0.000000D+00 E= 4.802236D-01
MO Center= -9.5D-02, -5.7D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.555974 19 O s 567 -12.119023 24 O s
16 10.928134 1 C py 44 10.237179 2 C px
295 9.736718 12 N s 412 -9.200424 18 O s
297 -8.891442 12 N py 208 -8.816321 9 N s
68 -8.739284 3 C s 470 -7.906291 20 O s
Vector 170 Occ=0.000000D+00 E= 4.838957D-01
MO Center= 2.2D-01, -3.3D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.596280 11 N s 412 -14.407000 18 O s
160 -13.408521 6 C px 353 11.627559 14 N s
567 11.376369 24 O s 470 -10.645344 20 O s
15 10.483604 1 C px 44 -10.154756 2 C px
296 8.792025 12 N px 101 -8.523506 4 C s
Vector 171 Occ=0.000000D+00 E= 4.933554D-01
MO Center= -2.9D-01, 6.4D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.891302 11 N s 16 -23.247958 1 C py
101 -21.669132 4 C s 499 -17.095584 21 O s
268 11.531374 11 N py 538 10.493922 23 O s
470 10.337022 20 O s 237 9.171632 10 C s
155 -8.845101 6 C s 210 -8.654050 9 N py
Vector 172 Occ=0.000000D+00 E= 5.011812D-01
MO Center= -5.9D-01, -6.3D-02, -6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 13.629227 24 O s 295 -12.196386 12 N s
44 -9.456495 2 C px 499 -8.971926 21 O s
237 8.113594 10 C s 266 7.866943 11 N s
101 -7.555031 4 C s 296 7.410664 12 N px
16 -6.989380 1 C py 353 6.870372 14 N s
center of mass
--------------
x = -0.05985260 y = -0.02801488 z = 0.03549504
moments of inertia (a.u.)
------------------
4052.808200999681 -176.925918765701 543.116860069320
-176.925918765701 3682.380929690893 -532.536105086511
543.116860069320 -532.536105086511 6177.529059023737
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.218522 4.632736 4.632736 -9.483994
1 0 1 0 -2.213874 1.578379 1.578379 -5.370631
1 0 0 1 -1.584099 -0.603708 -0.603708 -0.376682
2 2 0 0 -89.004880 -780.657621 -780.657621 1472.310362
2 1 1 0 -5.511913 -43.192954 -43.192954 80.873996
2 1 0 1 0.762334 136.649381 136.649381 -272.536427
2 0 2 0 -67.823884 -901.609893 -901.609893 1735.395902
2 0 1 1 -3.701821 -129.737131 -129.737131 255.772441
2 0 0 2 -79.275497 -241.128247 -241.128247 402.980996
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.151493 0.122092 -0.309459 0.000434 0.000213 0.001061
2 C -2.427255 -1.135097 0.216158 -0.000476 -0.000101 -0.000437
3 C -2.686159 -3.728330 0.051625 -0.000242 0.000361 -0.000338
4 C -0.600559 -5.205543 -0.572516 0.000411 -0.001757 -0.000314
5 C 1.699847 -4.044954 -1.090572 0.000269 0.000129 0.000038
6 C 1.862458 -1.437132 -1.010473 0.000184 -0.000381 -0.000194
7 H -4.489236 -4.596742 0.438155 -0.000212 0.000090 0.000242
8 H 3.365453 -5.126626 -1.565162 0.000043 0.000126 0.000084
9 N 0.122077 2.774400 -0.185096 -0.000063 -0.000427 -0.000364
10 C -0.794156 4.516918 -2.112817 -0.000269 -0.000316 0.000268
11 N 0.950082 3.780936 2.078883 0.000051 0.000644 0.000822
12 N -4.720133 0.275113 0.997879 0.000274 -0.000317 0.000008
13 O -0.942947 -7.735207 -0.650687 -0.000700 0.001862 0.000206
14 N 4.331638 -0.343251 -1.732402 -0.000178 -0.000503 0.000063
15 H -2.324299 5.678099 -1.377868 0.000072 0.000392 0.000118
16 H -1.460890 3.383085 -3.689433 -0.000160 -0.000280 -0.000134
17 H 0.741335 5.721849 -2.757662 0.000301 0.000103 -0.000113
18 O 6.214482 -1.461735 -1.003180 0.000096 -0.000141 0.000239
19 O 4.312307 1.544985 -3.060711 -0.000152 0.000482 -0.000431
20 O 1.609955 2.270095 3.704204 -0.000368 0.000295 -0.000909
21 O 0.981534 6.080018 2.227324 0.000235 -0.000210 0.000162
22 H 0.612305 -8.591745 -1.054087 0.000640 -0.000287 -0.000143
23 O -4.437219 2.244420 2.163330 0.000086 0.000300 0.000089
24 O -6.754413 -0.664660 0.430075 -0.000277 -0.000277 -0.000022
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.04 |
----------------------------------------
| WALL | 0.03 | 64.70 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -1015.93165807 -2.5D-05 0.00156 0.00025 0.01251 0.04000 7171.6
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 1.40366 0.00027
2 Stretch 1 6 1.39793 0.00040
3 Stretch 1 9 1.41252 0.00017
4 Stretch 2 3 1.38185 -0.00028
5 Stretch 2 12 1.48331 -0.00020
6 Stretch 3 4 1.39219 0.00048
7 Stretch 3 7 1.07862 0.00019
8 Stretch 4 5 1.39076 0.00007
9 Stretch 4 13 1.35148 -0.00156
10 Stretch 5 6 1.38333 -0.00025
11 Stretch 5 8 1.08054 -0.00005
12 Stretch 6 14 1.47930 -0.00023
13 Stretch 9 10 1.45807 -0.00014
14 Stretch 9 11 1.38239 0.00032
15 Stretch 10 15 1.08834 0.00021
16 Stretch 10 16 1.08653 0.00031
17 Stretch 10 17 1.08777 0.00032
18 Stretch 11 20 1.22510 -0.00094
19 Stretch 11 21 1.21927 -0.00020
20 Stretch 12 23 1.22015 0.00031
21 Stretch 12 24 1.22329 0.00036
22 Stretch 13 22 0.96351 0.00072
23 Stretch 14 18 1.22146 0.00022
24 Stretch 14 19 1.22172 0.00065
25 Bend 1 2 3 122.90559 -0.00004
26 Bend 1 2 12 121.23983 0.00021
27 Bend 1 6 5 123.33421 0.00014
28 Bend 1 6 14 120.72738 -0.00002
29 Bend 1 9 10 124.17452 -0.00006
30 Bend 1 9 11 117.11086 0.00010
31 Bend 2 1 6 115.27216 -0.00010
32 Bend 2 1 9 123.34266 0.00021
33 Bend 2 3 4 119.60092 0.00005
34 Bend 2 3 7 119.92436 -0.00013
35 Bend 2 12 23 118.05274 0.00000
36 Bend 2 12 24 116.53918 -0.00006
37 Bend 3 2 12 115.85440 -0.00017
38 Bend 3 4 5 119.51767 0.00000
39 Bend 3 4 13 117.20292 -0.00015
40 Bend 4 3 7 120.46603 0.00009
41 Bend 4 5 6 119.27107 -0.00005
42 Bend 4 5 8 121.72637 0.00009
43 Bend 4 13 22 110.99127 -0.00006
44 Bend 5 4 13 123.27880 0.00015
45 Bend 5 6 14 115.93783 -0.00012
46 Bend 6 1 9 121.37998 -0.00011
47 Bend 6 5 8 119.00170 -0.00004
48 Bend 6 14 18 116.69897 -0.00006
49 Bend 6 14 19 117.46612 -0.00006
50 Bend 9 10 15 110.75942 0.00008
51 Bend 9 10 16 107.21579 -0.00008
52 Bend 9 10 17 109.98576 -0.00007
53 Bend 9 11 20 116.57216 -0.00044
54 Bend 9 11 21 116.39935 0.00037
55 Bend 10 9 11 117.90847 -0.00003
56 Bend 15 10 16 110.15642 0.00006
57 Bend 15 10 17 109.68840 -0.00005
58 Bend 16 10 17 108.98828 0.00005
59 Bend 18 14 19 125.79639 0.00012
60 Bend 20 11 21 127.01778 0.00007
61 Bend 23 12 24 125.40414 0.00006
62 Torsion 1 2 3 4 2.36123 0.00001
63 Torsion 1 2 3 7 -178.70611 -0.00005
64 Torsion 1 2 12 23 -29.94680 0.00005
65 Torsion 1 2 12 24 150.73560 0.00008
66 Torsion 1 6 5 4 3.23488 0.00007
67 Torsion 1 6 5 8 -177.09719 0.00003
68 Torsion 1 6 14 18 140.72327 -0.00005
69 Torsion 1 6 14 19 -41.40175 -0.00003
70 Torsion 1 9 10 15 113.00258 0.00016
71 Torsion 1 9 10 16 -7.21236 0.00008
72 Torsion 1 9 10 17 -125.58181 0.00011
73 Torsion 1 9 11 20 6.87364 -0.00002
74 Torsion 1 9 11 21 -174.23197 -0.00010
75 Torsion 2 1 6 5 -2.63489 -0.00008
76 Torsion 2 1 6 14 177.07497 -0.00010
77 Torsion 2 1 9 10 -76.98371 0.00009
78 Torsion 2 1 9 11 92.49277 0.00013
79 Torsion 2 3 4 5 -1.76855 -0.00001
80 Torsion 2 3 4 13 178.50833 -0.00001
81 Torsion 3 2 1 6 -0.20125 0.00002
82 Torsion 3 2 1 9 178.97873 -0.00011
83 Torsion 3 2 12 23 149.90202 0.00003
84 Torsion 3 2 12 24 -29.41558 0.00006
85 Torsion 3 4 5 6 -0.91169 -0.00003
86 Torsion 3 4 5 8 179.42977 0.00001
87 Torsion 3 4 13 22 -178.49779 0.00001
88 Torsion 4 3 2 12 -177.48481 0.00003
89 Torsion 4 5 6 14 -176.48777 0.00010
90 Torsion 5 4 3 7 179.30469 0.00004
91 Torsion 5 4 13 22 1.79041 0.00001
92 Torsion 5 6 1 9 178.16752 0.00005
93 Torsion 5 6 14 18 -39.54630 -0.00008
94 Torsion 5 6 14 19 138.32869 -0.00005
95 Torsion 6 1 2 12 179.63670 0.00000
96 Torsion 6 1 9 10 102.14771 -0.00005
97 Torsion 6 1 9 11 -88.37581 -0.00001
98 Torsion 6 5 4 13 178.79376 -0.00003
99 Torsion 7 3 2 12 1.44785 -0.00003
100 Torsion 7 3 4 13 -0.41843 0.00004
101 Torsion 8 5 4 13 -0.86479 0.00001
102 Torsion 8 5 6 14 3.18016 0.00006
103 Torsion 9 1 2 12 -1.18332 -0.00013
104 Torsion 9 1 6 14 -2.12263 0.00003
105 Torsion 10 9 11 20 177.02828 0.00001
106 Torsion 10 9 11 21 -4.07734 -0.00007
107 Torsion 11 9 10 15 -56.39645 0.00011
108 Torsion 11 9 10 16 -176.61138 0.00003
109 Torsion 11 9 10 17 65.01917 0.00005
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.33741E-07
Largest S eigenvalue : 6.05320E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.34D-07 5.31D-07 5.61D-07 2.06D-06 4.06D-06 6.05D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 6957.8
Time prior to 1st pass: 6957.8
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9315810894 -2.44D+03 1.02D-04 6.35D-04 6983.0
d= 0,ls=0.0,diis 2 -1015.9316734510 -9.24D-05 1.25D-05 1.21D-05 7004.4
d= 0,ls=0.0,diis 3 -1015.9316715332 1.92D-06 8.75D-06 3.73D-05 7025.9
d= 0,ls=0.0,diis 4 -1015.9316746792 -3.15D-06 3.06D-06 5.11D-06 7047.6
d= 0,ls=0.0,diis 5 -1015.9316750930 -4.14D-07 1.22D-06 8.26D-07 7069.1
Total DFT energy = -1015.931675092951
One electron energy = -4216.482778621592
Coulomb energy = 1904.257715312923
Exchange-Corr. energy = -127.866329144017
Nuclear repulsion energy = 1424.159717359735
Numeric. integr. density = 131.999952111117
Total iterative time = 111.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023652D+01
MO Center= -4.2D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565249 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274071D+00
MO Center= 2.3D+00, -4.8D-02, -9.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.380191 14 N s 404 0.259100 18 O s
433 0.259542 19 O s 349 0.170235 14 N s
408 0.150173 18 O s 437 0.150720 19 O s
Vector 20 Occ=2.000000D+00 E=-1.273043D+00
MO Center= -2.5D+00, 2.8D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.380336 12 N s 530 0.260963 23 O s
559 0.257147 24 O s 291 0.164670 12 N s
534 0.153768 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262448D+00
MO Center= 5.2D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401020 11 N s 491 0.249872 21 O s
462 0.239271 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130543D+00
MO Center= -3.4D-01, -3.9D+00, -3.6D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505025 13 O s 320 0.349373 13 O s
312 -0.171467 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101802D+00
MO Center= 2.5D+00, -5.6D-02, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.355235 18 O s 433 0.355263 19 O s
408 -0.243170 18 O s 437 0.243477 19 O s
347 0.155227 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100183D+00
MO Center= -2.7D+00, 3.1D-01, 6.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.355375 24 O s 530 -0.352613 23 O s
534 -0.249271 23 O s 563 0.247587 24 O s
289 -0.150684 12 N py
Vector 25 Occ=2.000000D+00 E=-1.080628D+00
MO Center= 6.0D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350508 21 O s 462 -0.347412 20 O s
466 -0.256678 20 O s 495 0.253872 21 O s
260 0.202696 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016010D+00
MO Center= 9.6D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401546 9 N s 204 0.246012 9 N s
6 0.178407 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415541D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220948 6 C s 35 0.213390 2 C s
122 0.185005 5 C s 64 0.179742 3 C s
200 -0.155099 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768277D-01
MO Center= -1.6D-01, -7.4D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263161 2 C s 151 -0.255789 6 C s
353 0.166468 14 N s 64 0.164111 3 C s
295 -0.161065 12 N s 122 -0.156565 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349256D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278692 4 C s 6 -0.179532 1 C s
122 0.172206 5 C s 64 0.170602 3 C s
Vector 30 Occ=2.000000D+00 E=-7.740089D-01
MO Center= -6.0D-03, 1.0D+00, -4.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.195228 11 N s 229 -0.193957 10 C s
6 -0.175733 1 C s
Vector 31 Occ=2.000000D+00 E=-7.705042D-01
MO Center= -2.5D-01, 1.1D+00, -4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.312070 10 C s 6 -0.189397 1 C s
10 -0.154142 1 C s
Vector 32 Occ=2.000000D+00 E=-7.562467D-01
MO Center= 4.2D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280353 5 C s 64 -0.260827 3 C s
345 -0.160998 14 N s
Vector 33 Occ=2.000000D+00 E=-6.992631D-01
MO Center= -4.5D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217897 4 C s 318 0.157528 13 O py
Vector 34 Occ=2.000000D+00 E=-6.495454D-01
MO Center= -2.2D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.146233 12 N s 8 -0.143100 1 C py
151 0.138914 6 C s
Vector 35 Occ=2.000000D+00 E=-6.387638D-01
MO Center= 2.1D-01, -2.8D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219301 14 N s 408 -0.170764 18 O s
404 -0.166536 18 O s 437 -0.166620 19 O s
433 -0.160977 19 O s
Vector 36 Occ=2.000000D+00 E=-6.188827D-01
MO Center= 6.5D-02, -9.6D-01, -3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.153066 19 O s
Vector 37 Occ=2.000000D+00 E=-5.976821D-01
MO Center= -3.5D-01, -3.6D-01, -7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.229293 9 N s 534 -0.175932 23 O s
16 -0.152335 1 C py 530 -0.152750 23 O s
Vector 38 Occ=2.000000D+00 E=-5.866804D-01
MO Center= 5.8D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.295273 9 N s 466 -0.257411 20 O s
462 -0.237866 20 O s 258 0.233226 11 N s
495 -0.227424 21 O s 491 -0.204271 21 O s
266 -0.178304 11 N s 262 0.155381 11 N s
Vector 39 Occ=2.000000D+00 E=-5.800345D-01
MO Center= 1.3D-05, 1.2D-02, 2.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.201109 9 N s 353 0.165358 14 N s
290 0.154531 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731425D-01
MO Center= -8.3D-01, -3.1D-01, 4.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.210207 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.671092D-01
MO Center= 2.1D-01, 1.3D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.269552 11 N px 255 0.177670 11 N px
263 0.165510 11 N px
Vector 42 Occ=2.000000D+00 E=-5.635276D-01
MO Center= 1.7D+00, -1.1D-01, -6.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.242649 14 N pz 435 0.170535 19 O py
437 0.167098 19 O s 408 -0.163897 18 O s
344 0.159650 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583865D-01
MO Center= -1.8D+00, -7.0D-01, 1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237235 24 O s 559 0.199784 24 O s
288 0.180288 12 N px 560 -0.168505 24 O px
Vector 44 Occ=2.000000D+00 E=-5.548507D-01
MO Center= -5.4D-02, 1.7D+00, 2.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.179728 21 O s 260 -0.150997 11 N py
491 0.151335 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492329D-01
MO Center= 9.4D-01, -1.1D-01, -4.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202320 14 N py 437 -0.187625 19 O s
408 0.160971 18 O s
Vector 46 Occ=2.000000D+00 E=-5.314370D-01
MO Center= 5.1D-02, -3.7D-01, 5.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.156703 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158815D-01
MO Center= -2.1D-01, 6.0D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171825 20 O s 495 -0.168334 21 O s
260 0.156306 11 N py
Vector 48 Occ=2.000000D+00 E=-4.868004D-01
MO Center= -5.7D-01, -3.5D-01, -1.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.157140 3 C py
Vector 49 Occ=2.000000D+00 E=-4.808110D-01
MO Center= -3.1D-01, -2.5D+00, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.235432 13 O pz 101 -0.212064 4 C s
323 0.204384 13 O pz 16 -0.203021 1 C py
96 0.202064 4 C pz 266 0.187425 11 N s
315 0.160417 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.719300D-01
MO Center= -5.3D-02, -9.9D-01, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.138350 3 C px 230 0.133397 10 C px
186 0.129419 8 H s
Vector 51 Occ=2.000000D+00 E=-4.571952D-01
MO Center= -3.2D-01, 1.2D+00, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.198383 10 C px 370 -0.165593 15 H s
Vector 52 Occ=2.000000D+00 E=-4.450514D-01
MO Center= -3.3D-01, 1.8D+00, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223639 10 C py 380 -0.218071 16 H s
266 0.186400 11 N s 227 0.159995 10 C py
101 -0.151473 4 C s 235 0.151319 10 C py
379 -0.150231 16 H s
Vector 53 Occ=2.000000D+00 E=-4.360443D-01
MO Center= -4.1D-01, -3.2D+00, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255376 13 O px 320 -0.220451 13 O s
321 0.200595 13 O px 313 0.178935 13 O px
94 -0.170022 4 C px 98 -0.162933 4 C px
Vector 54 Occ=2.000000D+00 E=-4.150966D-01
MO Center= -1.9D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.247899 11 N s 319 -0.224715 13 O pz
101 -0.203968 4 C s 323 -0.200096 13 O pz
16 -0.186276 1 C py 9 0.160731 1 C pz
154 0.156324 6 C pz 315 -0.153441 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.610335D-01
MO Center= 7.8D-02, -6.1D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.198747 18 O py 410 0.180395 18 O py
561 0.172448 24 O py 565 0.157363 24 O py
405 0.152410 18 O px
Vector 56 Occ=2.000000D+00 E=-3.568696D-01
MO Center= 2.1D+00, 1.7D-01, -9.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.324918 1 C py 101 0.242704 4 C s
436 0.240055 19 O pz 407 -0.223524 18 O pz
440 0.221910 19 O pz 160 -0.214631 6 C px
411 -0.199326 18 O pz 208 -0.167630 9 N s
155 -0.166360 6 C s 432 0.165601 19 O pz
Vector 57 Occ=2.000000D+00 E=-3.557263D-01
MO Center= -1.8D+00, 5.2D-01, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.220016 23 O pz 531 -0.213726 23 O px
537 0.204818 23 O pz 535 -0.201113 23 O px
529 0.152548 23 O pz 39 0.150244 2 C s
527 -0.150026 23 O px
Vector 58 Occ=2.000000D+00 E=-3.525947D-01
MO Center= -1.4D+00, 3.5D-01, 1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.230449 12 N s 562 0.210615 24 O pz
44 0.199592 2 C px 566 0.193991 24 O pz
434 0.183128 19 O px 45 -0.171585 2 C py
438 0.169743 19 O px 533 -0.163687 23 O pz
353 0.154003 14 N s
Vector 59 Occ=2.000000D+00 E=-3.502624D-01
MO Center= 8.9D-01, 2.3D-01, -5.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.228352 19 O px 438 0.212855 19 O px
160 -0.169699 6 C px 430 0.159935 19 O px
Vector 60 Occ=2.000000D+00 E=-3.443071D-01
MO Center= 4.8D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.406749 9 N s 494 0.275872 21 O pz
498 0.251164 21 O pz 16 -0.231886 1 C py
465 0.209512 20 O pz 101 -0.195552 4 C s
490 0.193451 21 O pz 469 0.181004 20 O pz
461 0.150238 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361349D-01
MO Center= -5.2D-01, -5.0D-02, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.221749 24 O py 565 0.200111 24 O py
531 0.181940 23 O px 406 -0.170486 18 O py
535 0.170223 23 O px 557 0.154356 24 O py
410 -0.151626 18 O py
Vector 62 Occ=2.000000D+00 E=-3.279096D-01
MO Center= 4.3D-01, 2.1D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.281070 20 O px 492 -0.280539 21 O px
467 0.254779 20 O px 496 -0.253966 21 O px
459 0.193507 20 O px 488 -0.193047 21 O px
101 -0.167440 4 C s 16 -0.155493 1 C py
208 0.150459 9 N s
Vector 63 Occ=2.000000D+00 E=-3.204301D-01
MO Center= 8.8D-02, -6.4D-01, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.161638 19 O px 208 0.155773 9 N s
125 -0.154983 5 C pz 438 0.155481 19 O px
38 0.154206 2 C pz 266 -0.152514 11 N s
Vector 64 Occ=2.000000D+00 E=-3.177321D-01
MO Center= 3.7D-01, 7.7D-01, 9.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.237739 20 O py 468 0.212386 20 O py
494 -0.209169 21 O pz 266 -0.206408 11 N s
498 -0.196423 21 O pz 10 0.193036 1 C s
460 0.166945 20 O py 208 0.156796 9 N s
469 0.157277 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.976948D-01
MO Center= 7.8D-02, 1.2D+00, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.299513 9 N px 205 0.293926 9 N px
197 0.201701 9 N px 11 -0.158437 1 C px
Vector 66 Occ=2.000000D+00 E=-2.912896D-01
MO Center= 3.0D-02, -3.1D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174162 1 C pz 319 0.166186 13 O pz
323 0.159385 13 O pz
Vector 67 Occ=0.000000D+00 E=-1.327032D-01
MO Center= -9.0D-01, -5.2D-01, 5.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.271317 1 C py 294 -0.219035 12 N pz
101 0.214423 4 C s 266 -0.207185 11 N s
129 -0.193458 5 C pz 290 -0.194068 12 N pz
71 0.182470 3 C pz 537 0.176701 23 O pz
566 0.170567 24 O pz 133 -0.166711 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.252729D-01
MO Center= 7.6D-01, -1.1D-01, -4.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.243134 1 C py 352 -0.241295 14 N pz
101 0.233826 4 C s 13 0.223127 1 C pz
266 -0.219191 11 N s 348 -0.210476 14 N pz
411 0.188660 18 O pz 440 0.176570 19 O pz
351 -0.170066 14 N py 407 0.166311 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.597790D-02
MO Center= 4.8D-01, 1.2D+00, 7.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.467796 14 N s 263 0.372420 11 N px
259 0.315459 11 N px 17 0.249564 1 C pz
496 -0.228113 21 O px 467 -0.220197 20 O px
255 0.211397 11 N px 492 -0.195145 21 O px
266 -0.186494 11 N s 295 -0.185919 12 N s
Vector 70 Occ=0.000000D+00 E=-6.043721D-02
MO Center= 3.5D-01, -2.9D-01, 1.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.344681 1 C py 160 -0.311985 6 C px
100 -0.303601 4 C pz 17 -0.297060 1 C pz
162 0.285498 6 C pz 208 -0.251039 9 N s
266 0.244884 11 N s 237 -0.230724 10 C s
158 0.228738 6 C pz 44 -0.217847 2 C px
Vector 71 Occ=0.000000D+00 E=-5.524973D-02
MO Center= -6.7D-01, -8.6D-01, -9.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.472107 5 C pz 162 -0.455200 6 C pz
42 0.345252 2 C pz 46 0.345753 2 C pz
129 0.274220 5 C pz 353 -0.250026 14 N s
158 -0.241406 6 C pz 38 0.227916 2 C pz
294 -0.224538 12 N pz 75 -0.201614 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.087208D-02
MO Center= 9.2D-01, -4.6D+00, -7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.214114 8 H s 518 1.072485 22 H s
131 -0.877999 5 C px 101 -0.674714 4 C s
517 0.627311 22 H s 160 0.556892 6 C px
103 0.509407 4 C py 295 -0.482558 12 N s
44 -0.453611 2 C px 97 -0.424048 4 C s
Vector 73 Occ=0.000000D+00 E=-1.250118D-02
MO Center= -1.0D+00, 5.0D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.203170 10 C s 382 -2.244134 16 H s
208 -1.381118 9 N s 178 -1.322361 7 H s
233 1.135857 10 C s 353 1.101734 14 N s
73 -1.065486 3 C px 160 -0.866777 6 C px
44 0.823178 2 C px 74 -0.723899 3 C py
Vector 74 Occ=0.000000D+00 E= 2.099571D-03
MO Center= 7.4D-01, -1.9D+00, -9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.523408 8 H s 131 -2.778272 5 C px
73 -2.356518 3 C px 178 -2.361339 7 H s
16 -2.314968 1 C py 101 -1.863424 4 C s
208 1.626526 9 N s 237 -1.600693 10 C s
15 -1.577824 1 C px 160 1.498840 6 C px
Vector 75 Occ=0.000000D+00 E= 6.142950D-03
MO Center= -2.4D+00, -2.0D+00, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.114223 7 H s 73 2.915598 3 C px
44 -1.566362 2 C px 15 1.506562 1 C px
72 -1.512546 3 C s 131 1.126738 5 C px
101 -1.100507 4 C s 382 -1.071849 16 H s
160 -1.052859 6 C px 74 1.031755 3 C py
Vector 76 Occ=0.000000D+00 E= 1.103021D-02
MO Center= 3.0D-01, 3.5D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.823620 10 C s 188 3.360678 8 H s
160 2.809592 6 C px 131 -2.751831 5 C px
353 -1.625723 14 N s 15 -1.490930 1 C px
295 -1.477821 12 N s 392 -1.480512 17 H s
372 -1.406275 15 H s 103 -1.379671 4 C py
Vector 77 Occ=0.000000D+00 E= 2.704198D-02
MO Center= 1.1D-01, 7.3D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.176706 16 H s 295 2.922488 12 N s
208 -2.012107 9 N s 17 1.961597 1 C pz
392 -1.831648 17 H s 160 -1.543267 6 C px
46 -1.460519 2 C pz 211 -1.344736 9 N pz
269 -1.327970 11 N pz 372 -1.332550 15 H s
Vector 78 Occ=0.000000D+00 E= 3.290602D-02
MO Center= -2.6D-01, 1.3D-01, -9.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.487633 2 C px 160 3.139403 6 C px
295 2.606972 12 N s 353 -2.528152 14 N s
392 2.393281 17 H s 45 -1.875421 2 C py
178 1.562483 7 H s 188 -1.524198 8 H s
372 -1.530849 15 H s 15 -1.212283 1 C px
Vector 79 Occ=0.000000D+00 E= 3.793164D-02
MO Center= -6.3D-01, 3.8D-01, -5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.688839 15 H s 162 1.749033 6 C pz
392 -1.671520 17 H s 133 -1.442406 5 C pz
16 1.311959 1 C py 382 -1.215025 16 H s
295 -1.124167 12 N s 45 1.083729 2 C py
101 1.071086 4 C s 46 1.039465 2 C pz
Vector 80 Occ=0.000000D+00 E= 4.947587D-02
MO Center= -3.7D-01, 1.2D-01, -6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.828860 10 C s 103 3.715573 4 C py
44 -2.975542 2 C px 132 -2.575281 5 C py
101 -2.487606 4 C s 188 -2.086843 8 H s
372 -2.054257 15 H s 518 2.059181 22 H s
16 -1.987285 1 C py 15 1.972128 1 C px
Vector 81 Occ=0.000000D+00 E= 5.694084D-02
MO Center= 4.5D-01, -2.8D+00, -8.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.664839 5 C py 160 2.620849 6 C px
518 2.399841 22 H s 103 2.365662 4 C py
188 2.143653 8 H s 15 -2.118033 1 C px
178 2.032301 7 H s 324 1.942101 13 O s
372 1.946116 15 H s 159 -1.897387 6 C s
Vector 82 Occ=0.000000D+00 E= 6.073515D-02
MO Center= 2.2D-01, -4.6D-01, -9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.336964 6 C px 16 -3.607708 1 C py
237 3.449687 10 C s 353 -3.167483 14 N s
208 3.141667 9 N s 188 -2.955304 8 H s
15 -2.546488 1 C px 392 -2.520391 17 H s
162 -2.356960 6 C pz 178 -2.057597 7 H s
Vector 83 Occ=0.000000D+00 E= 6.771990D-02
MO Center= -8.5D-01, -1.3D+00, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.002005 1 C py 295 -3.968575 12 N s
266 -3.813724 11 N s 101 3.374932 4 C s
237 -3.263159 10 C s 103 3.107163 4 C py
44 -2.877458 2 C px 46 2.520560 2 C pz
45 2.491945 2 C py 162 2.460826 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.983702D-02
MO Center= 2.2D-02, -7.3D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.653161 1 C py 295 -2.373024 12 N s
372 -2.166299 15 H s 46 1.928798 2 C pz
382 1.853199 16 H s 101 1.841532 4 C s
353 1.794448 14 N s 266 1.775784 11 N s
162 1.742266 6 C pz 470 -1.690745 20 O s
Vector 85 Occ=0.000000D+00 E= 7.540764D-02
MO Center= -1.7D-02, -1.0D+00, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.606066 5 C py 188 3.348704 8 H s
295 -2.870701 12 N s 392 2.358850 17 H s
44 -2.345364 2 C px 161 -2.302747 6 C py
382 -2.285948 16 H s 208 -2.089845 9 N s
353 2.006494 14 N s 178 -1.936939 7 H s
Vector 86 Occ=0.000000D+00 E= 8.217275D-02
MO Center= -5.5D-02, -1.8D-01, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.066541 1 C py 160 -4.665888 6 C px
208 -3.504962 9 N s 101 3.395560 4 C s
103 2.488064 4 C py 73 -2.329582 3 C px
178 -2.274393 7 H s 353 2.273869 14 N s
132 2.250827 5 C py 162 2.064505 6 C pz
Vector 87 Occ=0.000000D+00 E= 8.753336D-02
MO Center= 1.5D-01, -8.6D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.016939 10 C s 16 -5.127358 1 C py
101 -4.351114 4 C s 208 -2.815847 9 N s
266 2.535749 11 N s 104 2.360291 4 C pz
295 2.359739 12 N s 239 -1.991245 10 C py
17 1.978562 1 C pz 162 -1.895237 6 C pz
Vector 88 Occ=0.000000D+00 E= 8.923555D-02
MO Center= -9.5D-01, -1.3D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.434087 10 C s 353 5.334874 14 N s
295 -4.289868 12 N s 160 -3.364220 6 C px
208 -3.157752 9 N s 131 2.812112 5 C px
162 2.775541 6 C pz 567 2.777043 24 O s
133 -2.560703 5 C pz 102 -2.449889 4 C px
Vector 89 Occ=0.000000D+00 E= 9.499822D-02
MO Center= 3.0D-01, -8.8D-01, -6.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.106306 1 C py 101 7.156230 4 C s
208 -7.167248 9 N s 188 -6.930113 8 H s
266 -6.160776 11 N s 103 6.060890 4 C py
353 -5.765682 14 N s 131 5.393832 5 C px
44 4.425543 2 C px 161 3.553841 6 C py
Vector 90 Occ=0.000000D+00 E= 9.754961D-02
MO Center= -6.3D-01, -6.5D-01, -8.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.962175 10 C s 15 -7.003112 1 C px
16 -6.152510 1 C py 131 -5.235394 5 C px
73 -5.201221 3 C px 160 5.071617 6 C px
101 -4.788551 4 C s 178 -4.766190 7 H s
74 -4.282412 3 C py 188 3.943616 8 H s
Vector 91 Occ=0.000000D+00 E= 1.037958D-01
MO Center= -8.2D-02, -1.1D+00, -6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.474217 5 C px 73 6.412569 3 C px
178 5.253310 7 H s 188 -4.900046 8 H s
102 -3.540287 4 C px 160 -3.342674 6 C px
74 2.942914 3 C py 353 2.900186 14 N s
15 2.503916 1 C px 237 2.424987 10 C s
Vector 92 Occ=0.000000D+00 E= 1.067139D-01
MO Center= 4.0D-01, -1.2D-01, -6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.011877 18 O s 295 4.807112 12 N s
353 -3.638225 14 N s 266 3.014968 11 N s
354 -2.534128 14 N px 470 -2.535662 20 O s
355 2.250852 14 N py 46 -1.984387 2 C pz
268 -1.877605 11 N py 392 1.836904 17 H s
Vector 93 Occ=0.000000D+00 E= 1.108157D-01
MO Center= -1.0D+00, 2.4D-01, -6.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.046729 10 C s 16 6.851891 1 C py
101 5.843000 4 C s 266 -5.214466 11 N s
74 4.759939 3 C py 178 4.651016 7 H s
211 4.298189 9 N pz 73 3.857172 3 C px
103 -3.065645 4 C py 372 -2.878903 15 H s
Vector 94 Occ=0.000000D+00 E= 1.146273D-01
MO Center= -5.1D-01, -7.6D-01, -2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.433549 10 C s 101 -6.932258 4 C s
131 -6.138081 5 C px 160 6.110070 6 C px
266 5.320783 11 N s 208 -5.257450 9 N s
178 5.221609 7 H s 188 4.926414 8 H s
14 -4.802270 1 C s 16 -3.526806 1 C py
Vector 95 Occ=0.000000D+00 E= 1.170481D-01
MO Center= -2.5D-01, 4.4D-01, -5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.676202 10 C s 295 -4.383308 12 N s
382 -3.597722 16 H s 268 2.880035 11 N py
103 2.768890 4 C py 499 -2.693268 21 O s
17 2.635156 1 C pz 211 2.593910 9 N pz
45 2.445643 2 C py 266 -2.456917 11 N s
Vector 96 Occ=0.000000D+00 E= 1.247264D-01
MO Center= 5.5D-01, -1.5D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.363693 11 N py 470 5.088167 20 O s
353 4.325142 14 N s 15 3.839158 1 C px
499 -3.829938 21 O s 16 3.485726 1 C py
101 3.434101 4 C s 160 -3.315246 6 C px
44 -2.429698 2 C px 266 -2.404758 11 N s
Vector 97 Occ=0.000000D+00 E= 1.294291D-01
MO Center= -3.8D-01, 1.3D+00, -8.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.133389 9 N s 266 -8.912012 11 N s
17 -6.512388 1 C pz 382 -5.822003 16 H s
237 -5.037155 10 C s 162 4.940940 6 C pz
372 4.589810 15 H s 160 4.358567 6 C px
211 4.361534 9 N pz 46 4.251665 2 C pz
Vector 98 Occ=0.000000D+00 E= 1.342048D-01
MO Center= 2.3D-01, 6.6D-01, -4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.991929 1 C py 101 16.847873 4 C s
266 -9.468766 11 N s 160 -9.126318 6 C px
237 -9.054574 10 C s 132 5.979124 5 C py
43 -5.392350 2 C s 74 4.875091 3 C py
208 -4.877062 9 N s 295 4.799343 12 N s
Vector 99 Occ=0.000000D+00 E= 1.357894D-01
MO Center= -9.5D-01, -6.8D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.969768 2 C px 101 8.239936 4 C s
16 7.991243 1 C py 15 -6.660152 1 C px
132 6.326575 5 C py 73 -6.182691 3 C px
567 -6.055799 24 O s 266 -5.879191 11 N s
103 -4.821786 4 C py 159 -4.772008 6 C s
Vector 100 Occ=0.000000D+00 E= 1.367378D-01
MO Center= -5.3D-01, 3.5D-01, -1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 9.753312 11 N s 16 -7.145595 1 C py
101 -6.864690 4 C s 208 -6.486345 9 N s
162 6.425932 6 C pz 133 -4.522661 5 C pz
392 -4.397153 17 H s 238 4.343648 10 C px
17 -4.282963 1 C pz 104 4.027782 4 C pz
Vector 101 Occ=0.000000D+00 E= 1.456232D-01
MO Center= -6.6D-01, 7.2D-01, -1.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.927689 1 C py 208 -12.240859 9 N s
101 11.603864 4 C s 160 -9.794413 6 C px
237 -9.087997 10 C s 353 8.891815 14 N s
74 5.793781 3 C py 162 5.638006 6 C pz
43 -5.499347 2 C s 15 4.962948 1 C px
Vector 102 Occ=0.000000D+00 E= 1.474518D-01
MO Center= -2.5D-01, -1.8D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.506987 1 C py 101 10.411977 4 C s
44 8.895718 2 C px 15 -7.566469 1 C px
132 7.276998 5 C py 237 -6.619026 10 C s
102 5.659447 4 C px 159 -5.482710 6 C s
160 5.475471 6 C px 266 -5.406658 11 N s
Vector 103 Occ=0.000000D+00 E= 1.543010D-01
MO Center= -2.5D-01, -3.3D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.401621 1 C px 44 -4.669978 2 C px
131 4.585082 5 C px 567 4.230721 24 O s
188 -4.203972 8 H s 160 -4.051509 6 C px
296 3.532281 12 N px 46 -3.389613 2 C pz
295 -3.274884 12 N s 237 3.213035 10 C s
Vector 104 Occ=0.000000D+00 E= 1.558998D-01
MO Center= 4.0D-01, 2.1D-01, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.464156 14 N s 266 7.597193 11 N s
237 -7.498095 10 C s 208 -7.452990 9 N s
160 -6.767726 6 C px 499 -5.474087 21 O s
470 5.390445 20 O s 103 4.511243 4 C py
268 4.351410 11 N py 269 -3.973885 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.593814D-01
MO Center= 4.6D-01, 7.4D-01, -9.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.008630 2 C px 353 -6.562380 14 N s
45 -6.502829 2 C py 441 6.287141 19 O s
295 5.755894 12 N s 392 5.242275 17 H s
16 4.445412 1 C py 132 3.998697 5 C py
73 -3.702865 3 C px 74 3.706224 3 C py
Vector 106 Occ=0.000000D+00 E= 1.654375D-01
MO Center= -2.5D-01, 3.3D-01, -6.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.753575 1 C py 101 13.914312 4 C s
266 -10.793570 11 N s 74 8.176654 3 C py
295 -7.604646 12 N s 132 6.929144 5 C py
160 -6.401610 6 C px 237 -5.753434 10 C s
103 -4.568373 4 C py 441 -4.540128 19 O s
Vector 107 Occ=0.000000D+00 E= 1.724048D-01
MO Center= 7.5D-01, 1.3D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.172465 18 O s 208 -6.649294 9 N s
266 6.444951 11 N s 46 -5.902765 2 C pz
355 4.535059 14 N py 103 -4.504995 4 C py
237 -4.165307 10 C s 538 -4.121742 23 O s
441 -4.041024 19 O s 353 -3.973721 14 N s
Vector 108 Occ=0.000000D+00 E= 1.756715D-01
MO Center= -7.2D-01, 1.1D-02, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.045856 6 C px 208 11.988212 9 N s
353 -9.735290 14 N s 17 -6.827764 1 C pz
266 -6.187782 11 N s 15 -4.856279 1 C px
211 4.009408 9 N pz 16 -3.907409 1 C py
412 3.889589 18 O s 75 -3.847778 3 C pz
Vector 109 Occ=0.000000D+00 E= 1.802797D-01
MO Center= -2.1D-01, -1.3D+00, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.589436 11 N s 103 -10.360259 4 C py
295 10.085828 12 N s 162 -7.399749 6 C pz
353 -7.041845 14 N s 45 -6.963675 2 C py
44 6.840332 2 C px 160 6.482904 6 C px
17 6.044608 1 C pz 16 -5.832142 1 C py
Vector 110 Occ=0.000000D+00 E= 1.823593D-01
MO Center= -4.8D-01, -5.1D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.017563 12 N s 16 15.166408 1 C py
101 13.100693 4 C s 44 12.684492 2 C px
266 -9.899768 11 N s 46 -9.232801 2 C pz
159 -7.785787 6 C s 538 -7.731232 23 O s
43 -7.588047 2 C s 45 -7.233056 2 C py
Vector 111 Occ=0.000000D+00 E= 1.863477D-01
MO Center= -4.9D-01, -8.5D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.590624 12 N s 44 11.741117 2 C px
208 10.356977 9 N s 15 -9.438489 1 C px
160 9.230235 6 C px 17 -5.716634 1 C pz
16 -5.311542 1 C py 567 -4.872749 24 O s
237 -4.789099 10 C s 73 -4.347854 3 C px
Vector 112 Occ=0.000000D+00 E= 1.869813D-01
MO Center= 3.4D-02, -7.5D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.570716 14 N s 160 -10.339075 6 C px
162 9.631113 6 C pz 17 -7.679565 1 C pz
161 -7.590958 6 C py 295 -7.014468 12 N s
132 6.548202 5 C py 103 -6.413616 4 C py
441 -5.847379 19 O s 74 4.813618 3 C py
Vector 113 Occ=0.000000D+00 E= 1.958648D-01
MO Center= -2.8D-01, 5.2D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.067234 10 C s 266 13.964483 11 N s
101 -13.406525 4 C s 16 -12.837331 1 C py
208 -10.417032 9 N s 160 7.480862 6 C px
132 -5.994367 5 C py 162 -5.949488 6 C pz
353 -5.305457 14 N s 268 -5.135186 11 N py
Vector 114 Occ=0.000000D+00 E= 2.088750D-01
MO Center= 1.0D+00, -1.5D-02, -3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.424530 14 N s 266 10.882534 11 N s
101 -9.800217 4 C s 16 -9.649549 1 C py
160 -9.671234 6 C px 412 -7.072333 18 O s
355 -5.724993 14 N py 15 5.355651 1 C px
72 -5.229020 3 C s 44 -4.832687 2 C px
Vector 115 Occ=0.000000D+00 E= 2.099340D-01
MO Center= 1.7D-01, -1.4D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.925512 1 C py 101 14.405075 4 C s
295 -11.508327 12 N s 208 -8.679668 9 N s
237 -8.497889 10 C s 353 -7.908377 14 N s
132 6.352328 5 C py 72 5.590634 3 C s
14 5.327753 1 C s 268 5.250763 11 N py
Vector 116 Occ=0.000000D+00 E= 2.144991D-01
MO Center= -1.4D-01, -3.5D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.009587 1 C py 101 12.572528 4 C s
44 7.637384 2 C px 266 -7.114831 11 N s
17 -6.928081 1 C pz 353 -6.260833 14 N s
132 5.926091 5 C py 295 5.390124 12 N s
162 4.686661 6 C pz 72 4.401917 3 C s
Vector 117 Occ=0.000000D+00 E= 2.204298D-01
MO Center= 6.5D-01, -5.5D-01, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.917510 2 C px 295 8.603219 12 N s
46 -7.509699 2 C pz 17 7.285238 1 C pz
15 -5.659055 1 C px 188 -5.649647 8 H s
131 5.522024 5 C px 45 -4.834217 2 C py
159 -4.483274 6 C s 237 4.086516 10 C s
Vector 118 Occ=0.000000D+00 E= 2.233412D-01
MO Center= -2.5D-01, -4.2D-01, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.732587 1 C py 101 10.259152 4 C s
237 -6.763005 10 C s 353 6.376953 14 N s
74 5.816577 3 C py 538 -5.755670 23 O s
160 -5.496197 6 C px 44 5.424607 2 C px
266 -5.234437 11 N s 295 5.071078 12 N s
Vector 119 Occ=0.000000D+00 E= 2.286136D-01
MO Center= -3.3D-01, -6.5D-01, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.860175 1 C py 15 -11.140285 1 C px
44 9.494798 2 C px 160 9.419315 6 C px
101 9.274468 4 C s 17 -8.760630 1 C pz
266 -7.504605 11 N s 46 6.280137 2 C pz
159 -5.879149 6 C s 178 5.840879 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315677D-01
MO Center= -2.9D-01, 6.6D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.959578 14 N s 17 -9.773322 1 C pz
162 7.056246 6 C pz 266 -6.821591 11 N s
46 6.120846 2 C pz 160 -5.821831 6 C px
295 5.703653 12 N s 237 5.279340 10 C s
43 -5.148986 2 C s 470 -5.158578 20 O s
Vector 121 Occ=0.000000D+00 E= 2.403650D-01
MO Center= -8.6D-02, 1.9D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.277484 6 C px 16 -11.868281 1 C py
101 -9.200527 4 C s 353 -9.099280 14 N s
15 -8.603308 1 C px 131 -7.013602 5 C px
43 6.391242 2 C s 161 4.125469 6 C py
295 -3.895345 12 N s 44 3.702525 2 C px
Vector 122 Occ=0.000000D+00 E= 2.435255D-01
MO Center= -7.0D-01, -1.3D+00, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.834112 1 C py 237 -10.370188 10 C s
45 9.287633 2 C py 103 8.405385 4 C py
101 7.601388 4 C s 208 -5.315412 9 N s
74 -5.137205 3 C py 132 5.132471 5 C py
297 -4.971234 12 N py 239 2.949549 10 C py
Vector 123 Occ=0.000000D+00 E= 2.485098D-01
MO Center= -1.1D+00, 2.1D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.716983 1 C px 44 -8.071370 2 C px
296 5.288260 12 N px 160 -5.007191 6 C px
73 4.330522 3 C px 161 4.046623 6 C py
538 -4.001858 23 O s 567 3.922730 24 O s
266 3.600811 11 N s 355 -3.527324 14 N py
Vector 124 Occ=0.000000D+00 E= 2.514549D-01
MO Center= -5.0D-01, -3.7D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.151821 1 C py 101 11.719401 4 C s
17 -8.922356 1 C pz 162 8.262605 6 C pz
295 8.014897 12 N s 44 7.718063 2 C px
237 -7.536413 10 C s 74 7.194334 3 C py
45 -6.904739 2 C py 297 6.816667 12 N py
Vector 125 Occ=0.000000D+00 E= 2.583841D-01
MO Center= 6.4D-01, -1.6D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.972056 10 C s 266 -12.181989 11 N s
132 6.849972 5 C py 161 -5.171736 6 C py
17 5.066805 1 C pz 159 -4.667566 6 C s
188 4.673500 8 H s 210 -4.472959 9 N py
43 -4.298103 2 C s 208 4.013627 9 N s
Vector 126 Occ=0.000000D+00 E= 2.602444D-01
MO Center= -1.7D-01, -8.9D-01, -7.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.918331 1 C py 101 22.882206 4 C s
208 -17.790910 9 N s 160 -13.456662 6 C px
17 12.883129 1 C pz 15 12.347933 1 C px
74 11.980830 3 C py 131 11.366197 5 C px
132 10.107245 5 C py 266 -9.027942 11 N s
Vector 127 Occ=0.000000D+00 E= 2.629265D-01
MO Center= -3.4D-01, 2.9D-02, -2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.838259 1 C py 237 -18.675622 10 C s
101 17.670726 4 C s 266 -10.335017 11 N s
295 -7.841658 12 N s 132 7.664933 5 C py
17 6.149788 1 C pz 14 5.679479 1 C s
72 5.652240 3 C s 45 5.217733 2 C py
Vector 128 Occ=0.000000D+00 E= 2.706605D-01
MO Center= 7.0D-02, 4.4D-01, 9.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.060496 9 N s 44 -9.292438 2 C px
16 -9.173671 1 C py 17 -7.235521 1 C pz
237 -7.169092 10 C s 46 7.116319 2 C pz
15 6.452328 1 C px 295 -6.319407 12 N s
101 -5.193391 4 C s 132 -5.218524 5 C py
Vector 129 Occ=0.000000D+00 E= 2.779328D-01
MO Center= 9.2D-02, -9.9D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.889751 9 N s 17 7.918413 1 C pz
266 -7.415651 11 N s 15 6.829511 1 C px
162 -6.827435 6 C pz 353 -6.539524 14 N s
46 -6.209927 2 C pz 131 4.997751 5 C px
160 -4.750652 6 C px 499 4.686045 21 O s
Vector 130 Occ=0.000000D+00 E= 2.792691D-01
MO Center= -4.0D-01, -1.7D-01, -7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 15.918082 1 C pz 46 -10.745978 2 C pz
162 -9.760886 6 C pz 237 -9.359609 10 C s
295 6.847837 12 N s 233 -6.553514 10 C s
211 -5.972790 9 N pz 75 4.858688 3 C pz
161 4.703690 6 C py 208 4.676791 9 N s
Vector 131 Occ=0.000000D+00 E= 2.844175D-01
MO Center= 1.9D-01, 5.9D-02, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.962593 9 N s 16 -20.808566 1 C py
101 -17.602096 4 C s 353 15.304870 14 N s
15 -14.449881 1 C px 161 -12.372938 6 C py
355 7.901741 14 N py 103 -7.446897 4 C py
131 -7.365390 5 C px 441 -6.997315 19 O s
Vector 132 Occ=0.000000D+00 E= 2.909862D-01
MO Center= 4.7D-01, -3.5D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.491233 14 N s 161 -7.405952 6 C py
73 6.970120 3 C px 441 -6.726392 19 O s
44 -6.283661 2 C px 355 6.174571 14 N py
237 5.550488 10 C s 14 -5.484892 1 C s
268 -5.492639 11 N py 162 5.171762 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.938039D-01
MO Center= -2.8D-01, -1.7D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.379123 3 C px 131 10.748451 5 C px
15 8.810087 1 C px 353 -7.833708 14 N s
102 -7.687787 4 C px 266 6.633291 11 N s
188 -6.251245 8 H s 178 5.967502 7 H s
160 -5.640112 6 C px 44 -5.151802 2 C px
Vector 134 Occ=0.000000D+00 E= 2.970585D-01
MO Center= -1.1D+00, -4.4D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.502406 12 N s 16 10.014129 1 C py
266 -9.354504 11 N s 101 9.126525 4 C s
43 -8.446814 2 C s 15 7.767324 1 C px
132 6.687501 5 C py 74 5.781866 3 C py
46 -5.219466 2 C pz 296 4.912414 12 N px
Vector 135 Occ=0.000000D+00 E= 2.976080D-01
MO Center= -1.7D-01, -5.3D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.256346 1 C py 208 -15.805764 9 N s
101 11.243872 4 C s 160 -9.974734 6 C px
131 9.723195 5 C px 15 6.631768 1 C px
324 5.839308 13 O s 103 5.716259 4 C py
237 -5.526719 10 C s 130 4.277906 5 C s
Vector 136 Occ=0.000000D+00 E= 3.020714D-01
MO Center= 7.0D-01, -4.9D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.301292 14 N s 15 -7.230580 1 C px
355 -5.543325 14 N py 44 5.139097 2 C px
160 5.113577 6 C px 412 -5.035480 18 O s
208 -4.418330 9 N s 10 4.004063 1 C s
266 3.955587 11 N s 354 -3.940646 14 N px
Vector 137 Occ=0.000000D+00 E= 3.132377D-01
MO Center= 1.4D-02, 9.4D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.763634 11 N s 208 -17.266919 9 N s
237 9.727480 10 C s 15 -9.538597 1 C px
295 -9.467049 12 N s 44 7.174978 2 C px
101 -6.600345 4 C s 73 -5.883597 3 C px
269 -5.698454 11 N pz 43 5.255337 2 C s
Vector 138 Occ=0.000000D+00 E= 3.135017D-01
MO Center= 6.2D-01, 5.1D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.422391 14 N s 16 5.279455 1 C py
161 -4.932309 6 C py 295 -4.536570 12 N s
132 4.326429 5 C py 45 -4.258218 2 C py
209 -4.219769 9 N px 159 -3.960476 6 C s
267 3.938973 11 N px 101 3.758185 4 C s
Vector 139 Occ=0.000000D+00 E= 3.147403D-01
MO Center= -5.1D-01, -7.5D-01, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.759387 1 C py 208 -13.770560 9 N s
101 11.654493 4 C s 15 9.904528 1 C px
160 -9.038800 6 C px 296 8.883530 12 N px
295 8.448631 12 N s 43 -7.995287 2 C s
74 7.556430 3 C py 324 -7.190715 13 O s
Vector 140 Occ=0.000000D+00 E= 3.172987D-01
MO Center= 4.3D-01, 1.1D-01, -4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.471754 6 C py 210 7.067240 9 N py
132 -6.420989 5 C py 266 -5.614711 11 N s
208 -5.580087 9 N s 354 -4.881938 14 N px
46 -3.839934 2 C pz 17 3.814406 1 C pz
209 -3.798152 9 N px 73 3.546298 3 C px
Vector 141 Occ=0.000000D+00 E= 3.206913D-01
MO Center= -7.1D-02, 2.9D-01, -2.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.820846 9 N s 266 -14.339636 11 N s
44 10.153781 2 C px 15 -8.815158 1 C px
160 8.563685 6 C px 45 -7.377927 2 C py
17 -7.223143 1 C pz 269 7.127942 11 N pz
295 6.639491 12 N s 354 -5.436455 14 N px
Vector 142 Occ=0.000000D+00 E= 3.259312D-01
MO Center= 4.1D-01, 8.2D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.322989 11 N s 208 -18.750218 9 N s
211 -11.489212 9 N pz 161 -8.966775 6 C py
268 -8.540486 11 N py 269 -8.192086 11 N pz
101 -7.932764 4 C s 103 -5.822446 4 C py
297 -5.087960 12 N py 353 4.934778 14 N s
Vector 143 Occ=0.000000D+00 E= 3.334683D-01
MO Center= -1.7D-02, 1.2D+00, 3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.396974 11 N s 101 -8.913906 4 C s
211 -8.081931 9 N pz 210 -7.392886 9 N py
16 -6.134937 1 C py 17 5.909080 1 C pz
295 5.710626 12 N s 132 -4.959947 5 C py
162 -4.727689 6 C pz 45 -4.695594 2 C py
Vector 144 Occ=0.000000D+00 E= 3.355752D-01
MO Center= -4.2D-01, 3.3D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 15.166007 9 N py 237 -14.637443 10 C s
101 12.281264 4 C s 16 9.178362 1 C py
266 -8.833543 11 N s 44 8.616105 2 C px
160 -8.564097 6 C px 353 8.483713 14 N s
208 -7.825745 9 N s 10 7.168758 1 C s
Vector 145 Occ=0.000000D+00 E= 3.406110D-01
MO Center= -3.3D-01, -5.0D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.450151 3 C py 160 -6.184705 6 C px
295 -5.868673 12 N s 266 4.626577 11 N s
268 -4.546553 11 N py 441 4.542247 19 O s
353 -4.501828 14 N s 103 -4.476804 4 C py
131 4.455727 5 C px 15 4.318613 1 C px
Vector 146 Occ=0.000000D+00 E= 3.484742D-01
MO Center= 4.3D-01, -1.8D-01, 5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 41.040439 11 N s 16 -36.128675 1 C py
101 -35.411763 4 C s 160 14.024330 6 C px
14 -10.606127 1 C s 159 10.266210 6 C s
43 10.067592 2 C s 211 -9.971954 9 N pz
132 -9.116580 5 C py 237 8.716443 10 C s
Vector 147 Occ=0.000000D+00 E= 3.500463D-01
MO Center= 1.1D-01, -5.5D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.103360 10 C s 208 9.922515 9 N s
353 -9.190384 14 N s 16 -8.341230 1 C py
441 7.431264 19 O s 15 7.391058 1 C px
266 -7.149664 11 N s 355 -7.062254 14 N py
44 -6.976615 2 C px 324 -6.259474 13 O s
Vector 148 Occ=0.000000D+00 E= 3.572470D-01
MO Center= 9.1D-01, -1.7D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.909933 6 C px 16 -10.167256 1 C py
15 -8.275274 1 C px 355 6.756346 14 N py
43 5.907868 2 C s 101 -5.825135 4 C s
354 -5.630677 14 N px 131 -4.917422 5 C px
441 -4.899046 19 O s 103 -4.499414 4 C py
Vector 149 Occ=0.000000D+00 E= 3.595375D-01
MO Center= -1.3D+00, -3.0D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.930122 11 N s 16 16.932107 1 C py
208 -15.954023 9 N s 44 14.511081 2 C px
353 12.230529 14 N s 45 -11.122591 2 C py
159 -10.024739 6 C s 15 -7.023713 1 C px
74 6.736817 3 C py 211 -6.313205 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.647839D-01
MO Center= 2.0D-01, 9.4D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.274644 11 N s 208 -19.408128 9 N s
211 -12.118783 9 N pz 101 -10.000624 4 C s
295 10.023076 12 N s 268 -9.860631 11 N py
15 7.582425 1 C px 16 -6.937109 1 C py
160 -6.921287 6 C px 470 -5.572089 20 O s
Vector 151 Occ=0.000000D+00 E= 3.674274D-01
MO Center= -3.3D-01, 8.6D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.598462 11 N s 208 -11.631725 9 N s
237 -8.483382 10 C s 353 8.428254 14 N s
160 -8.160701 6 C px 210 -7.669031 9 N py
295 7.164963 12 N s 297 7.104432 12 N py
161 -7.049191 6 C py 211 -6.383550 9 N pz
Vector 152 Occ=0.000000D+00 E= 3.695376D-01
MO Center= 5.2D-01, -2.5D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.073451 11 N s 16 -19.551086 1 C py
101 -17.826491 4 C s 103 -16.363590 4 C py
45 -14.724827 2 C py 161 -12.772666 6 C py
295 11.359250 12 N s 14 -9.394748 1 C s
237 8.736029 10 C s 74 8.481194 3 C py
Vector 153 Occ=0.000000D+00 E= 3.770464D-01
MO Center= -3.1D-01, -5.1D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.417439 2 C py 103 9.347886 4 C py
295 -9.323232 12 N s 208 -8.912448 9 N s
16 8.467839 1 C py 17 7.643474 1 C pz
74 -6.935912 3 C py 44 -5.487069 2 C px
441 5.239832 19 O s 162 -5.020050 6 C pz
Vector 154 Occ=0.000000D+00 E= 3.850258D-01
MO Center= 6.7D-02, 1.1D+00, 8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.312572 9 N s 16 -19.931690 1 C py
101 -18.759571 4 C s 103 -14.473356 4 C py
266 14.256053 11 N s 45 -10.642819 2 C py
499 -9.815248 21 O s 161 -9.021952 6 C py
353 8.566392 14 N s 72 -7.467786 3 C s
Vector 155 Occ=0.000000D+00 E= 3.876773D-01
MO Center= 2.9D-01, 5.7D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 52.784903 11 N s 101 -41.501160 4 C s
16 -36.657502 1 C py 237 20.193730 10 C s
211 -16.358097 9 N pz 268 -13.899106 11 N py
44 -13.533420 2 C px 14 -13.368794 1 C s
132 -13.092429 5 C py 72 -12.535315 3 C s
Vector 156 Occ=0.000000D+00 E= 3.956605D-01
MO Center= -8.5D-01, 1.3D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 27.827701 12 N s 101 25.992897 4 C s
16 25.282875 1 C py 266 -17.124481 11 N s
160 -16.959945 6 C px 43 -13.727227 2 C s
567 -12.507364 24 O s 353 11.559556 14 N s
237 -10.675990 10 C s 132 9.720972 5 C py
Vector 157 Occ=0.000000D+00 E= 4.033424D-01
MO Center= 4.5D-01, 5.5D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.508270 1 C py 208 -18.019804 9 N s
101 16.887082 4 C s 353 -15.486178 14 N s
15 13.668671 1 C px 160 -13.021988 6 C px
470 -9.149276 20 O s 268 -7.905104 11 N py
131 7.826537 5 C px 132 6.654732 5 C py
Vector 158 Occ=0.000000D+00 E= 4.060171D-01
MO Center= 1.9D-01, 5.7D-01, 7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 22.952808 14 N s 16 21.114759 1 C py
208 -19.572800 9 N s 44 16.774752 2 C px
101 15.165094 4 C s 17 12.564422 1 C pz
159 -9.937349 6 C s 46 -9.665578 2 C pz
160 -9.574162 6 C px 132 9.209549 5 C py
Vector 159 Occ=0.000000D+00 E= 4.145464D-01
MO Center= 2.0D-01, 5.7D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 20.668002 6 C px 295 20.423131 12 N s
353 -18.884506 14 N s 15 -14.363965 1 C px
44 14.046947 2 C px 101 -13.968268 4 C s
208 12.636105 9 N s 16 -12.198602 1 C py
266 11.540747 11 N s 296 -10.393624 12 N px
Vector 160 Occ=0.000000D+00 E= 4.170319D-01
MO Center= 2.0D-01, 2.3D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 33.352576 9 N s 16 -27.485111 1 C py
101 -20.349274 4 C s 353 18.908580 14 N s
295 13.560508 12 N s 237 12.275438 10 C s
269 10.566260 11 N pz 266 -10.264505 11 N s
72 -8.010586 3 C s 14 -7.901075 1 C s
Vector 161 Occ=0.000000D+00 E= 4.274428D-01
MO Center= -1.2D-01, 2.5D-02, 3.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.531633 11 N s 353 -15.391750 14 N s
211 -11.670656 9 N pz 101 -11.054133 4 C s
160 10.499324 6 C px 17 10.407834 1 C pz
16 -9.591935 1 C py 208 -9.258207 9 N s
441 8.643163 19 O s 162 -8.168257 6 C pz
Vector 162 Occ=0.000000D+00 E= 4.388101D-01
MO Center= -3.7D-01, -6.6D-03, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.737693 6 C px 15 -9.790594 1 C px
266 -9.662625 11 N s 237 7.863300 10 C s
44 7.658340 2 C px 208 6.480760 9 N s
162 -6.169603 6 C pz 210 -5.957227 9 N py
68 -5.906786 3 C s 45 -5.627736 2 C py
Vector 163 Occ=0.000000D+00 E= 4.452105D-01
MO Center= 1.6D-01, 4.5D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 12.609078 20 O s 237 -9.867608 10 C s
266 9.532662 11 N s 499 -8.673659 21 O s
16 -7.997281 1 C py 101 -7.635442 4 C s
155 6.807990 6 C s 39 6.086724 2 C s
268 6.079298 11 N py 441 5.732042 19 O s
Vector 164 Occ=0.000000D+00 E= 4.485792D-01
MO Center= -1.2D-01, -1.3D-02, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.160692 11 N s 101 -15.047519 4 C s
44 -13.359715 2 C px 470 -11.749314 20 O s
17 -10.075306 1 C pz 74 -9.986699 3 C py
16 -9.767935 1 C py 46 9.264189 2 C pz
160 -8.780294 6 C px 353 8.683168 14 N s
Vector 165 Occ=0.000000D+00 E= 4.579654D-01
MO Center= -3.3D-01, -6.1D-01, 9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.094145 1 C py 101 16.097643 4 C s
208 -11.511668 9 N s 538 -7.731680 23 O s
74 6.533581 3 C py 441 6.124364 19 O s
237 -5.931527 10 C s 72 5.598359 3 C s
132 5.153066 5 C py 324 -4.748575 13 O s
Vector 166 Occ=0.000000D+00 E= 4.630323D-01
MO Center= -1.3D-01, -6.1D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 18.657226 12 N s 266 11.847712 11 N s
441 -10.707126 19 O s 538 -10.281874 23 O s
353 9.826554 14 N s 10 -9.035190 1 C s
68 -8.030709 3 C s 499 -7.604774 21 O s
45 -7.358153 2 C py 355 6.817702 14 N py
Vector 167 Occ=0.000000D+00 E= 4.670939D-01
MO Center= -1.1D+00, -1.7D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 16.468879 23 O s 295 -11.253491 12 N s
567 -9.117183 24 O s 297 -8.288240 12 N py
160 -7.782787 6 C px 45 7.276692 2 C py
298 -7.042551 12 N pz 44 -6.978771 2 C px
15 6.006993 1 C px 39 -4.433431 2 C s
Vector 168 Occ=0.000000D+00 E= 4.743661D-01
MO Center= 3.2D-01, 1.6D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.450655 9 N py 353 13.095762 14 N s
441 -11.773574 19 O s 160 -9.714468 6 C px
16 9.607590 1 C py 101 9.353265 4 C s
538 9.064675 23 O s 266 -8.578500 11 N s
295 -8.457072 12 N s 39 7.729642 2 C s
Vector 169 Occ=0.000000D+00 E= 4.800905D-01
MO Center= -1.3D-01, -5.9D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.538556 19 O s 567 -12.339112 24 O s
16 10.696328 1 C py 44 10.360755 2 C px
295 9.868217 12 N s 297 -8.973454 12 N py
412 -8.994223 18 O s 68 -8.738481 3 C s
208 -8.490984 9 N s 470 -7.620361 20 O s
Vector 170 Occ=0.000000D+00 E= 4.838005D-01
MO Center= 2.6D-01, -3.1D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.971039 11 N s 412 -14.711550 18 O s
160 -13.555861 6 C px 353 11.677291 14 N s
567 11.017046 24 O s 470 -10.769440 20 O s
15 10.458320 1 C px 44 -9.912031 2 C px
296 8.594634 12 N px 354 8.420049 14 N px
Vector 171 Occ=0.000000D+00 E= 4.935336D-01
MO Center= -2.9D-01, 6.4D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.811498 11 N s 16 -23.208168 1 C py
101 -21.681001 4 C s 499 -17.086814 21 O s
268 11.549063 11 N py 470 10.338631 20 O s
538 10.384533 23 O s 237 9.152445 10 C s
155 -8.790075 6 C s 210 -8.649007 9 N py
Vector 172 Occ=0.000000D+00 E= 5.011727D-01
MO Center= -5.8D-01, -5.0D-02, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 13.449316 24 O s 295 -12.149680 12 N s
44 -9.338385 2 C px 499 -9.047891 21 O s
237 8.140426 10 C s 266 7.764614 11 N s
101 -7.561890 4 C s 296 7.260535 12 N px
16 -7.027593 1 C py 353 6.870132 14 N s
center of mass
--------------
x = -0.05972279 y = -0.02864866 z = 0.03420503
moments of inertia (a.u.)
------------------
4052.620435100636 -173.624356805080 543.161506524535
-173.624356805080 3681.866079675920 -531.266602682073
543.161506524535 -531.266602682073 6173.892056010523
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.218384 4.625173 4.625173 -9.468731
1 0 1 0 -2.210486 1.618194 1.618194 -5.446874
1 0 0 1 -1.582532 -0.525958 -0.525958 -0.530616
2 2 0 0 -88.972414 -780.142196 -780.142196 1471.311979
2 1 1 0 -5.485576 -42.342916 -42.342916 79.200256
2 1 0 1 0.752062 136.651701 136.651701 -272.551340
2 0 2 0 -67.814741 -901.236651 -901.236651 1734.658561
2 0 1 1 -3.717262 -129.411932 -129.411932 255.106603
2 0 0 2 -79.303178 -241.485590 -241.485590 403.668003
Line search:
step= 1.00 grad=-2.3D-05 hess= 6.5D-06 energy= -1015.931675 mode=downhill
new step= 1.82 predicted energy= -1015.931679
--------
Step 18
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07939531 0.06416973 -0.17000729
2 C 6.0000 -1.28292381 -0.60008584 0.11208392
3 C 6.0000 -1.42065451 -1.97255343 0.02989336
4 C 6.0000 -0.31782099 -2.75523919 -0.29906174
5 C 6.0000 0.89835792 -2.14126499 -0.57834297
6 C 6.0000 0.98535875 -0.76118631 -0.53970663
7 H 1.0000 -2.37523889 -2.43154009 0.23361001
8 H 1.0000 1.77978988 -2.71497738 -0.82806583
9 N 7.0000 0.06732698 1.46706957 -0.10019534
10 C 6.0000 -0.42101337 2.39308957 -1.11492559
11 N 7.0000 0.50088329 1.99485335 1.10123687
12 N 7.0000 -2.49530132 0.14918387 0.52368903
13 O 8.0000 -0.49694207 -4.09590893 -0.33474875
14 N 7.0000 2.29232321 -0.18268066 -0.92245626
15 H 1.0000 -1.23502954 3.00015661 -0.72353451
16 H 1.0000 -0.76696725 1.79774318 -1.95465820
17 H 1.0000 0.38739068 3.03859496 -1.45021110
18 O 8.0000 3.28877577 -0.77081867 -0.53136970
19 O 8.0000 2.28096651 0.81170909 -1.63125101
20 O 8.0000 0.85528326 1.19542703 1.96010346
21 O 8.0000 0.50755902 3.21152238 1.18424608
22 H 1.0000 0.32581478 -4.54834939 -0.54788620
23 O 8.0000 -2.34500815 1.18801290 1.14555340
24 O 8.0000 -3.57163484 -0.34213099 0.21594135
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.2406981245
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.4565045612 -5.5091362835 -0.6565450768
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.33003E-07
Largest S eigenvalue : 6.05452E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.33D-07 5.33D-07 5.60D-07 2.06D-06 4.08D-06 6.05D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 7071.5
Time prior to 1st pass: 7071.5
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9316182402 -2.44D+03 8.30D-05 4.22D-04 7096.7
d= 0,ls=0.0,diis 2 -1015.9316798739 -6.16D-05 9.67D-06 7.38D-06 7118.3
d= 0,ls=0.0,diis 3 -1015.9316794293 4.45D-07 6.45D-06 1.53D-05 7140.0
Total DFT energy = -1015.931679429291
One electron energy = -4216.633602001786
Coulomb energy = 1904.327969113521
Exchange-Corr. energy = -127.866744665574
Nuclear repulsion energy = 1424.240698124549
Numeric. integr. density = 131.999947796698
Total iterative time = 68.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023652D+01
MO Center= -4.2D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452891 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274190D+00
MO Center= 2.3D+00, -4.4D-02, -9.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.378465 14 N s 404 0.257679 18 O s
433 0.258651 19 O s 349 0.169463 14 N s
437 0.150111 19 O s
Vector 20 Occ=2.000000D+00 E=-1.273265D+00
MO Center= -2.4D+00, 2.8D-01, 5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.378665 12 N s 530 0.259660 23 O s
559 0.256291 24 O s 291 0.164219 12 N s
534 0.152957 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262364D+00
MO Center= 5.2D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401204 11 N s 491 0.249939 21 O s
462 0.239271 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130258D+00
MO Center= -3.4D-01, -3.9D+00, -3.6D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505055 13 O s 320 0.349449 13 O s
312 -0.171479 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101935D+00
MO Center= 2.5D+00, -5.7D-02, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.355400 18 O s 433 -0.355047 19 O s
408 0.243208 18 O s 437 -0.243259 19 O s
347 -0.154861 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100342D+00
MO Center= -2.7D+00, 3.1D-01, 6.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.355170 24 O s 530 -0.352772 23 O s
534 -0.249200 23 O s 563 0.247300 24 O s
289 -0.150338 12 N py
Vector 25 Occ=2.000000D+00 E=-1.080478D+00
MO Center= 6.0D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350221 21 O s 462 -0.347817 20 O s
466 -0.256876 20 O s 495 0.253611 21 O s
260 0.202567 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016229D+00
MO Center= 9.6D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401538 9 N s 204 0.245899 9 N s
6 0.178486 1 C s
Vector 27 Occ=2.000000D+00 E=-9.416439D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220836 6 C s 35 0.213593 2 C s
122 0.184873 5 C s 64 0.179798 3 C s
200 -0.155104 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768502D-01
MO Center= -1.6D-01, -7.4D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263064 2 C s 151 -0.255985 6 C s
353 0.166446 14 N s 64 0.164018 3 C s
295 -0.161297 12 N s 122 -0.156564 5 C s
Vector 29 Occ=2.000000D+00 E=-8.350118D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278729 4 C s 6 -0.179706 1 C s
122 0.172177 5 C s 64 0.170854 3 C s
Vector 30 Occ=2.000000D+00 E=-7.740906D-01
MO Center= -5.3D-03, 1.1D+00, -4.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.199734 10 C s 258 -0.196491 11 N s
6 0.172008 1 C s
Vector 31 Occ=2.000000D+00 E=-7.706128D-01
MO Center= -2.5D-01, 1.0D+00, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.308317 10 C s 6 -0.192556 1 C s
10 -0.155395 1 C s
Vector 32 Occ=2.000000D+00 E=-7.562402D-01
MO Center= 4.3D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280470 5 C s 64 -0.260951 3 C s
345 -0.160975 14 N s
Vector 33 Occ=2.000000D+00 E=-6.993014D-01
MO Center= -4.4D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217964 4 C s 318 0.157135 13 O py
Vector 34 Occ=2.000000D+00 E=-6.495545D-01
MO Center= -2.3D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.146397 12 N s 8 -0.143019 1 C py
151 0.138510 6 C s
Vector 35 Occ=2.000000D+00 E=-6.388483D-01
MO Center= 2.1D-01, -2.8D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219177 14 N s 408 -0.170578 18 O s
404 -0.166412 18 O s 437 -0.166467 19 O s
433 -0.160852 19 O s
Vector 36 Occ=2.000000D+00 E=-6.188909D-01
MO Center= 7.1D-02, -9.6D-01, -3.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.153372 19 O s
Vector 37 Occ=2.000000D+00 E=-5.977544D-01
MO Center= -3.6D-01, -3.6D-01, -7.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.228444 9 N s 534 -0.176144 23 O s
530 -0.152989 23 O s 16 -0.151455 1 C py
Vector 38 Occ=2.000000D+00 E=-5.867006D-01
MO Center= 5.8D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.293940 9 N s 466 -0.257597 20 O s
462 -0.238009 20 O s 258 0.233068 11 N s
495 -0.226730 21 O s 491 -0.203544 21 O s
266 -0.180260 11 N s 262 0.155547 11 N s
Vector 39 Occ=2.000000D+00 E=-5.801475D-01
MO Center= -4.8D-04, 1.6D-02, 2.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.202966 9 N s 353 0.164966 14 N s
290 0.154896 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.732017D-01
MO Center= -8.2D-01, -3.1D-01, 3.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.209363 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.671208D-01
MO Center= 2.1D-01, 1.3D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.269630 11 N px 255 0.177721 11 N px
263 0.165554 11 N px
Vector 42 Occ=2.000000D+00 E=-5.635514D-01
MO Center= 1.7D+00, -1.2D-01, -6.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.242373 14 N pz 435 0.170646 19 O py
437 0.167119 19 O s 408 -0.164746 18 O s
344 0.159471 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.584160D-01
MO Center= -1.8D+00, -7.0D-01, 1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237416 24 O s 559 0.199931 24 O s
288 0.180200 12 N px 560 -0.168874 24 O px
Vector 44 Occ=2.000000D+00 E=-5.549382D-01
MO Center= -5.5D-02, 1.7D+00, 2.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.180154 21 O s 491 0.151666 21 O s
260 -0.150684 11 N py
Vector 45 Occ=2.000000D+00 E=-5.492763D-01
MO Center= 9.4D-01, -1.2D-01, -4.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202417 14 N py 437 -0.187483 19 O s
408 0.161299 18 O s
Vector 46 Occ=2.000000D+00 E=-5.314358D-01
MO Center= 5.1D-02, -3.7D-01, 5.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.156507 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158628D-01
MO Center= -2.1D-01, 6.0D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171683 20 O s 495 -0.168471 21 O s
260 0.156623 11 N py
Vector 48 Occ=2.000000D+00 E=-4.869208D-01
MO Center= -5.7D-01, -3.5D-01, -1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.156831 3 C py
Vector 49 Occ=2.000000D+00 E=-4.806846D-01
MO Center= -3.1D-01, -2.5D+00, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.234730 13 O pz 101 -0.213792 4 C s
16 -0.204317 1 C py 323 0.203809 13 O pz
96 0.201991 4 C pz 266 0.188897 11 N s
315 0.159943 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.718855D-01
MO Center= -5.1D-02, -9.8D-01, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.138138 3 C px 230 0.133815 10 C px
186 0.129633 8 H s
Vector 51 Occ=2.000000D+00 E=-4.572312D-01
MO Center= -3.3D-01, 1.2D+00, -7.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.197781 10 C px 370 -0.165918 15 H s
Vector 52 Occ=2.000000D+00 E=-4.450865D-01
MO Center= -3.3D-01, 1.8D+00, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223385 10 C py 380 -0.217703 16 H s
266 0.185125 11 N s 227 0.159815 10 C py
235 0.151225 10 C py 101 -0.150335 4 C s
379 -0.150030 16 H s
Vector 53 Occ=2.000000D+00 E=-4.360033D-01
MO Center= -4.1D-01, -3.2D+00, -3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255291 13 O px 320 -0.220547 13 O s
321 0.200490 13 O px 313 0.178887 13 O px
94 -0.169729 4 C px 98 -0.162539 4 C px
Vector 54 Occ=2.000000D+00 E=-4.151271D-01
MO Center= -1.9D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.248264 11 N s 319 -0.225023 13 O pz
101 -0.203809 4 C s 323 -0.200376 13 O pz
16 -0.185897 1 C py 9 0.160675 1 C pz
154 0.156196 6 C pz 315 -0.153657 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.611071D-01
MO Center= 5.7D-02, -6.1D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.198174 18 O py 410 0.179757 18 O py
561 0.173428 24 O py 565 0.158239 24 O py
405 0.151003 18 O px
Vector 56 Occ=2.000000D+00 E=-3.569296D-01
MO Center= 2.1D+00, 1.7D-01, -9.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.326006 1 C py 101 0.244406 4 C s
436 0.239955 19 O pz 407 -0.223145 18 O pz
440 0.221831 19 O pz 160 -0.215638 6 C px
411 -0.198932 18 O pz 208 -0.167180 9 N s
155 -0.166087 6 C s 432 0.165540 19 O pz
Vector 57 Occ=2.000000D+00 E=-3.557981D-01
MO Center= -1.8D+00, 5.2D-01, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.218996 23 O pz 531 -0.214951 23 O px
537 0.203910 23 O pz 535 -0.202215 23 O px
529 0.151850 23 O pz 527 -0.150875 23 O px
Vector 58 Occ=2.000000D+00 E=-3.526780D-01
MO Center= -1.4D+00, 3.5D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.229116 12 N s 562 0.210464 24 O pz
44 0.199641 2 C px 566 0.193856 24 O pz
434 0.184340 19 O px 45 -0.171549 2 C py
438 0.170819 19 O px 533 -0.164351 23 O pz
353 0.154913 14 N s
Vector 59 Occ=2.000000D+00 E=-3.502773D-01
MO Center= 8.7D-01, 2.3D-01, -5.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.226839 19 O px 438 0.211463 19 O px
160 -0.168936 6 C px 430 0.158877 19 O px
Vector 60 Occ=2.000000D+00 E=-3.443271D-01
MO Center= 4.8D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.408205 9 N s 494 0.275239 21 O pz
498 0.250610 21 O pz 16 -0.231277 1 C py
465 0.210313 20 O pz 101 -0.195072 4 C s
490 0.193020 21 O pz 469 0.181799 20 O pz
461 0.150783 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361720D-01
MO Center= -5.1D-01, -5.4D-02, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.221522 24 O py 565 0.199913 24 O py
531 0.182338 23 O px 406 -0.170716 18 O py
535 0.170563 23 O px 557 0.154186 24 O py
410 -0.151831 18 O py
Vector 62 Occ=2.000000D+00 E=-3.278749D-01
MO Center= 4.4D-01, 2.1D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.281619 20 O px 492 -0.280971 21 O px
467 0.255336 20 O px 496 -0.254382 21 O px
459 0.193895 20 O px 488 -0.193341 21 O px
101 -0.169719 4 C s 16 -0.157380 1 C py
208 0.153012 9 N s
Vector 63 Occ=2.000000D+00 E=-3.203732D-01
MO Center= 7.8D-02, -6.4D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.161013 19 O px 208 0.156384 9 N s
38 0.154157 2 C pz 125 -0.154583 5 C pz
438 0.154887 19 O px 266 -0.153643 11 N s
Vector 64 Occ=2.000000D+00 E=-3.176958D-01
MO Center= 3.7D-01, 7.7D-01, 9.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.237227 20 O py 468 0.211861 20 O py
494 -0.209978 21 O pz 266 -0.205887 11 N s
498 -0.197210 21 O pz 10 0.193161 1 C s
460 0.166595 20 O py 469 0.156953 20 O pz
208 0.154804 9 N s
Vector 65 Occ=2.000000D+00 E=-2.978799D-01
MO Center= 7.8D-02, 1.2D+00, 8.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.300458 9 N px 205 0.294834 9 N px
197 0.202333 9 N px 11 -0.158949 1 C px
Vector 66 Occ=2.000000D+00 E=-2.913907D-01
MO Center= 3.1D-02, -3.1D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174238 1 C pz 319 0.166328 13 O pz
323 0.159502 13 O pz
Vector 67 Occ=0.000000D+00 E=-1.326282D-01
MO Center= -9.0D-01, -5.2D-01, 3.0D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.271583 1 C py 294 -0.218857 12 N pz
101 0.215466 4 C s 266 -0.208566 11 N s
129 -0.193405 5 C pz 290 -0.193863 12 N pz
71 0.182292 3 C pz 537 0.176448 23 O pz
566 0.170511 24 O pz 133 -0.166849 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.251920D-01
MO Center= 7.6D-01, -1.1D-01, -4.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.242349 1 C py 352 -0.240940 14 N pz
101 0.232726 4 C s 13 0.222908 1 C pz
266 -0.215696 11 N s 348 -0.210111 14 N pz
411 0.188331 18 O pz 440 0.176228 19 O pz
351 -0.170705 14 N py 407 0.166005 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.601545D-02
MO Center= 4.8D-01, 1.2D+00, 7.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.467713 14 N s 263 0.373803 11 N px
259 0.316567 11 N px 17 0.245668 1 C pz
496 -0.228934 21 O px 467 -0.221026 20 O px
255 0.212145 11 N px 492 -0.195854 21 O px
266 -0.186501 11 N s 295 -0.186485 12 N s
Vector 70 Occ=0.000000D+00 E=-6.057607D-02
MO Center= 3.4D-01, -3.1D-01, -6.9D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.346075 1 C py 160 -0.311422 6 C px
100 -0.305225 4 C pz 17 -0.300109 1 C pz
162 0.285660 6 C pz 208 -0.250407 9 N s
266 0.244255 11 N s 237 -0.231516 10 C s
158 0.228755 6 C pz 44 -0.217066 2 C px
Vector 71 Occ=0.000000D+00 E=-5.540841D-02
MO Center= -6.7D-01, -8.5D-01, -9.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.471148 5 C pz 162 -0.455635 6 C pz
42 0.345361 2 C pz 46 0.344916 2 C pz
129 0.273970 5 C pz 353 -0.250855 14 N s
158 -0.242080 6 C pz 38 0.227848 2 C pz
294 -0.223515 12 N pz 75 -0.202730 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.079896D-02
MO Center= 9.2D-01, -4.6D+00, -7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.216256 8 H s 518 1.072391 22 H s
131 -0.879112 5 C px 101 -0.675453 4 C s
517 0.626505 22 H s 160 0.557036 6 C px
103 0.509116 4 C py 295 -0.483255 12 N s
44 -0.455632 2 C px 97 -0.423916 4 C s
Vector 73 Occ=0.000000D+00 E=-1.247457D-02
MO Center= -1.0D+00, 5.1D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.207898 10 C s 382 -2.243772 16 H s
208 -1.377085 9 N s 178 -1.322556 7 H s
233 1.134304 10 C s 353 1.103371 14 N s
73 -1.065638 3 C px 160 -0.866190 6 C px
44 0.823895 2 C px 74 -0.722655 3 C py
Vector 74 Occ=0.000000D+00 E= 2.072508D-03
MO Center= 7.5D-01, -1.9D+00, -9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.510330 8 H s 131 -2.762986 5 C px
73 -2.335907 3 C px 178 -2.331857 7 H s
16 -2.313025 1 C py 101 -1.867115 4 C s
208 1.625985 9 N s 237 -1.601658 10 C s
15 -1.565233 1 C px 160 1.486447 6 C px
Vector 75 Occ=0.000000D+00 E= 6.081461D-03
MO Center= -2.4D+00, -2.0D+00, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.128493 7 H s 73 2.932716 3 C px
44 -1.576367 2 C px 15 1.520387 1 C px
72 -1.510450 3 C s 131 1.149307 5 C px
101 -1.089395 4 C s 160 -1.067589 6 C px
382 -1.069445 16 H s 74 1.038182 3 C py
Vector 76 Occ=0.000000D+00 E= 1.101990D-02
MO Center= 3.0D-01, 3.5D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.823380 10 C s 188 3.358868 8 H s
160 2.817612 6 C px 131 -2.753425 5 C px
353 -1.632364 14 N s 15 -1.493395 1 C px
295 -1.477624 12 N s 392 -1.483306 17 H s
372 -1.403056 15 H s 103 -1.376442 4 C py
Vector 77 Occ=0.000000D+00 E= 2.704739D-02
MO Center= 1.2D-01, 7.5D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.180773 16 H s 295 2.904052 12 N s
208 -2.041561 9 N s 17 1.974317 1 C pz
392 -1.850088 17 H s 160 -1.565752 6 C px
46 -1.467518 2 C pz 211 -1.346413 9 N pz
269 -1.332209 11 N pz 372 -1.321016 15 H s
Vector 78 Occ=0.000000D+00 E= 3.291092D-02
MO Center= -2.7D-01, 1.2D-01, -9.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.488782 2 C px 160 3.128790 6 C px
295 2.623399 12 N s 353 -2.524465 14 N s
392 2.384882 17 H s 45 -1.885338 2 C py
178 1.566289 7 H s 372 -1.541469 15 H s
188 -1.531000 8 H s 15 -1.198405 1 C px
Vector 79 Occ=0.000000D+00 E= 3.793620D-02
MO Center= -6.4D-01, 3.8D-01, -5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.691319 15 H s 162 1.754797 6 C pz
392 -1.662402 17 H s 133 -1.446878 5 C pz
16 1.373099 1 C py 382 -1.224659 16 H s
101 1.132832 4 C s 295 -1.129453 12 N s
45 1.095184 2 C py 46 1.039296 2 C pz
Vector 80 Occ=0.000000D+00 E= 4.947660D-02
MO Center= -3.7D-01, 1.1D-01, -6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.841292 10 C s 103 3.714768 4 C py
44 -2.982316 2 C px 132 -2.581419 5 C py
101 -2.493804 4 C s 188 -2.094496 8 H s
518 2.059561 22 H s 372 -2.041753 15 H s
15 1.981249 1 C px 16 -1.989966 1 C py
Vector 81 Occ=0.000000D+00 E= 5.695738D-02
MO Center= 4.4D-01, -2.8D+00, -8.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.658563 5 C py 160 2.642871 6 C px
518 2.396254 22 H s 103 2.359739 4 C py
15 -2.121827 1 C px 188 2.129211 8 H s
178 2.032441 7 H s 372 1.951436 15 H s
324 1.937870 13 O s 159 -1.885841 6 C s
Vector 82 Occ=0.000000D+00 E= 6.070084D-02
MO Center= 2.2D-01, -4.6D-01, -9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.355788 6 C px 16 -3.618979 1 C py
237 3.440555 10 C s 208 3.172664 9 N s
353 -3.182918 14 N s 188 -2.952885 8 H s
15 -2.564014 1 C px 392 -2.526218 17 H s
162 -2.341572 6 C pz 178 -2.061128 7 H s
Vector 83 Occ=0.000000D+00 E= 6.775693D-02
MO Center= -8.4D-01, -1.3D+00, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -3.903520 1 C py 295 3.915544 12 N s
266 3.833841 11 N s 101 -3.326259 4 C s
237 3.250091 10 C s 103 -3.080651 4 C py
44 2.881425 2 C px 46 -2.491786 2 C pz
45 -2.476626 2 C py 162 -2.441217 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.989435D-02
MO Center= 1.4D-02, -7.2D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.701052 1 C py 295 -2.445261 12 N s
372 -2.184707 15 H s 46 1.962341 2 C pz
101 1.872473 4 C s 382 1.851403 16 H s
353 1.816567 14 N s 162 1.783630 6 C pz
266 1.761560 11 N s 470 -1.690354 20 O s
Vector 85 Occ=0.000000D+00 E= 7.540044D-02
MO Center= -1.6D-02, -1.0D+00, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.637927 5 C py 188 3.336227 8 H s
295 -2.883283 12 N s 392 2.361998 17 H s
44 -2.341670 2 C px 382 -2.290404 16 H s
161 -2.278529 6 C py 208 -2.102645 9 N s
16 1.994208 1 C py 353 1.973450 14 N s
Vector 86 Occ=0.000000D+00 E= 8.216975D-02
MO Center= -5.1D-02, -1.9D-01, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.015890 1 C py 160 -4.663031 6 C px
208 -3.507654 9 N s 101 3.365876 4 C s
103 2.467908 4 C py 73 -2.348773 3 C px
178 -2.292521 7 H s 132 2.267047 5 C py
353 2.257154 14 N s 162 2.034958 6 C pz
Vector 87 Occ=0.000000D+00 E= 8.752800D-02
MO Center= 1.4D-01, -8.4D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.023266 10 C s 16 -5.105766 1 C py
101 -4.310464 4 C s 208 -2.835105 9 N s
266 2.456004 11 N s 104 2.356735 4 C pz
295 2.353827 12 N s 239 -2.000099 10 C py
17 1.967370 1 C pz 162 -1.879130 6 C pz
Vector 88 Occ=0.000000D+00 E= 8.922876D-02
MO Center= -9.5D-01, -1.3D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.436079 10 C s 353 5.320136 14 N s
295 -4.273715 12 N s 160 -3.371237 6 C px
208 -3.190236 9 N s 131 2.830915 5 C px
162 2.772928 6 C pz 567 2.769533 24 O s
133 -2.554507 5 C pz 102 -2.446741 4 C px
Vector 89 Occ=0.000000D+00 E= 9.499604D-02
MO Center= 3.0D-01, -8.9D-01, -6.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.207291 1 C py 101 7.255022 4 C s
208 -7.108740 9 N s 188 -6.936422 8 H s
266 -6.218379 11 N s 103 6.065074 4 C py
353 -5.804718 14 N s 131 5.406755 5 C px
44 4.434845 2 C px 161 3.566904 6 C py
Vector 90 Occ=0.000000D+00 E= 9.754407D-02
MO Center= -6.3D-01, -6.3D-01, -8.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.965512 10 C s 15 -6.989478 1 C px
16 -6.098546 1 C py 73 -5.180103 3 C px
131 -5.197754 5 C px 160 5.072467 6 C px
101 -4.747858 4 C s 178 -4.741780 7 H s
74 -4.253767 3 C py 188 3.905899 8 H s
Vector 91 Occ=0.000000D+00 E= 1.037319D-01
MO Center= -8.3D-02, -1.1D+00, -6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.480543 5 C px 73 6.417813 3 C px
178 5.266173 7 H s 188 -4.907143 8 H s
102 -3.533048 4 C px 160 -3.345927 6 C px
74 2.952511 3 C py 353 2.899635 14 N s
15 2.504955 1 C px 237 2.432859 10 C s
Vector 92 Occ=0.000000D+00 E= 1.067149D-01
MO Center= 4.1D-01, -1.3D-01, -6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.007957 18 O s 295 4.833171 12 N s
353 -3.627678 14 N s 266 3.069697 11 N s
470 -2.553246 20 O s 354 -2.538712 14 N px
355 2.240224 14 N py 46 -1.973954 2 C pz
268 -1.912321 11 N py 392 1.813778 17 H s
Vector 93 Occ=0.000000D+00 E= 1.107885D-01
MO Center= -1.0D+00, 2.5D-01, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.076239 10 C s 16 6.793075 1 C py
101 5.793569 4 C s 266 -5.174808 11 N s
74 4.747118 3 C py 178 4.649143 7 H s
211 4.294208 9 N pz 73 3.862479 3 C px
103 -3.059240 4 C py 372 -2.878459 15 H s
Vector 94 Occ=0.000000D+00 E= 1.146095D-01
MO Center= -5.0D-01, -7.6D-01, -2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.540415 10 C s 101 -6.945185 4 C s
131 -6.176850 5 C px 160 6.128969 6 C px
266 5.311258 11 N s 208 -5.273320 9 N s
178 5.195437 7 H s 188 4.944556 8 H s
14 -4.790513 1 C s 16 -3.510374 1 C py
Vector 95 Occ=0.000000D+00 E= 1.170036D-01
MO Center= -2.5D-01, 4.3D-01, -5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.565703 10 C s 295 -4.359233 12 N s
382 -3.599715 16 H s 268 2.915934 11 N py
103 2.781686 4 C py 499 -2.711940 21 O s
17 2.652749 1 C pz 211 2.606984 9 N pz
266 -2.517013 11 N s 45 2.487379 2 C py
Vector 96 Occ=0.000000D+00 E= 1.246934D-01
MO Center= 5.4D-01, -1.4D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.343565 11 N py 470 5.078435 20 O s
353 4.334609 14 N s 15 3.813884 1 C px
499 -3.825794 21 O s 16 3.450389 1 C py
101 3.419819 4 C s 160 -3.303844 6 C px
44 -2.421688 2 C px 266 -2.394218 11 N s
Vector 97 Occ=0.000000D+00 E= 1.293458D-01
MO Center= -3.7D-01, 1.3D+00, -8.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.150274 9 N s 266 -8.833044 11 N s
17 -6.567554 1 C pz 382 -5.806337 16 H s
162 4.954617 6 C pz 237 -4.958583 10 C s
372 4.546314 15 H s 160 4.416684 6 C px
211 4.359224 9 N pz 46 4.317873 2 C pz
Vector 98 Occ=0.000000D+00 E= 1.341758D-01
MO Center= 2.3D-01, 6.4D-01, -4.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.851998 1 C py 101 16.747027 4 C s
266 -9.264366 11 N s 160 -9.132376 6 C px
237 -9.084203 10 C s 132 5.949405 5 C py
43 -5.329424 2 C s 208 -5.003315 9 N s
74 4.813010 3 C py 295 4.754062 12 N s
Vector 99 Occ=0.000000D+00 E= 1.357234D-01
MO Center= -9.8D-01, -7.0D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.932077 2 C px 101 8.251577 4 C s
16 8.006349 1 C py 15 -6.616187 1 C px
132 6.334368 5 C py 73 -6.203960 3 C px
567 -6.081768 24 O s 266 -5.745760 11 N s
103 -4.857852 4 C py 159 -4.754449 6 C s
Vector 100 Occ=0.000000D+00 E= 1.367259D-01
MO Center= -5.2D-01, 3.7D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.103427 11 N s 16 -7.669587 1 C py
101 -7.390661 4 C s 208 -6.433570 9 N s
162 6.367287 6 C pz 133 -4.497636 5 C pz
17 -4.328510 1 C pz 392 -4.316258 17 H s
238 4.283472 10 C px 104 4.048202 4 C pz
Vector 101 Occ=0.000000D+00 E= 1.456762D-01
MO Center= -6.5D-01, 7.2D-01, -1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.632014 1 C py 208 -12.160165 9 N s
101 11.365102 4 C s 160 -9.881225 6 C px
237 -8.968033 10 C s 353 8.916269 14 N s
74 5.706423 3 C py 162 5.554641 6 C pz
43 -5.418503 2 C s 15 5.127180 1 C px
Vector 102 Occ=0.000000D+00 E= 1.475078D-01
MO Center= -2.6D-01, -1.8D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.593396 1 C py 101 10.502925 4 C s
44 8.981527 2 C px 15 -7.594936 1 C px
132 7.325417 5 C py 237 -6.765975 10 C s
102 5.702927 4 C px 159 -5.524883 6 C s
160 5.450778 6 C px 266 -5.334667 11 N s
Vector 103 Occ=0.000000D+00 E= 1.543159D-01
MO Center= -2.5D-01, -3.2D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.303512 1 C px 44 -4.659625 2 C px
131 4.476086 5 C px 567 4.307930 24 O s
188 -4.186247 8 H s 160 -3.838311 6 C px
296 3.555154 12 N px 46 -3.435372 2 C pz
237 3.348722 10 C s 295 -3.319853 12 N s
Vector 104 Occ=0.000000D+00 E= 1.558811D-01
MO Center= 3.9D-01, 1.9D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.455947 14 N s 208 -7.483592 9 N s
237 -7.446980 10 C s 266 7.439858 11 N s
160 -6.822164 6 C px 499 -5.460390 21 O s
470 5.378474 20 O s 103 4.538657 4 C py
268 4.372039 11 N py 269 -3.932525 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.592723D-01
MO Center= 4.6D-01, 7.5D-01, -9.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.939259 2 C px 353 -6.580529 14 N s
45 -6.529810 2 C py 441 6.287775 19 O s
295 5.683866 12 N s 392 5.251687 17 H s
16 4.328640 1 C py 132 3.940337 5 C py
73 -3.674739 3 C px 74 3.686038 3 C py
Vector 106 Occ=0.000000D+00 E= 1.654470D-01
MO Center= -2.5D-01, 3.2D-01, -7.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.810935 1 C py 101 13.997595 4 C s
266 -10.837682 11 N s 74 8.218215 3 C py
295 -7.611422 12 N s 132 6.988156 5 C py
160 -6.348910 6 C px 237 -5.755190 10 C s
103 -4.598114 4 C py 441 -4.544129 19 O s
Vector 107 Occ=0.000000D+00 E= 1.723957D-01
MO Center= 7.5D-01, 1.4D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.156583 18 O s 208 -6.651333 9 N s
266 6.428136 11 N s 46 -5.879211 2 C pz
355 4.530403 14 N py 103 -4.409182 4 C py
237 -4.175292 10 C s 538 -4.149340 23 O s
441 -4.075793 19 O s 353 -3.847810 14 N s
Vector 108 Occ=0.000000D+00 E= 1.757405D-01
MO Center= -7.2D-01, 7.0D-03, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.119689 6 C px 208 11.950918 9 N s
353 -9.815913 14 N s 17 -6.699466 1 C pz
266 -6.293722 11 N s 15 -4.913249 1 C px
211 4.033439 9 N pz 412 3.902207 18 O s
268 3.804899 11 N py 75 -3.781183 3 C pz
Vector 109 Occ=0.000000D+00 E= 1.802580D-01
MO Center= -2.1D-01, -1.3D+00, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.640632 11 N s 103 -10.399278 4 C py
295 9.913972 12 N s 162 -7.341509 6 C pz
353 -7.050049 14 N s 45 -6.915824 2 C py
44 6.753505 2 C px 160 6.466601 6 C px
17 5.979736 1 C pz 16 -5.836347 1 C py
Vector 110 Occ=0.000000D+00 E= 1.823594D-01
MO Center= -4.8D-01, -5.0D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.227913 12 N s 16 15.037983 1 C py
101 13.011547 4 C s 44 12.845869 2 C px
266 -9.689940 11 N s 46 -9.343722 2 C pz
159 -7.809757 6 C s 538 -7.707458 23 O s
43 -7.555066 2 C s 45 -7.238263 2 C py
Vector 111 Occ=0.000000D+00 E= 1.863195D-01
MO Center= -4.7D-01, -8.5D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.733434 12 N s 44 11.172489 2 C px
208 10.540329 9 N s 15 -9.250604 1 C px
160 8.428572 6 C px 17 -6.365159 1 C pz
16 -5.521025 1 C py 237 -4.556911 10 C s
567 -4.515405 24 O s 73 -4.384538 3 C px
Vector 112 Occ=0.000000D+00 E= 1.869824D-01
MO Center= 1.7D-02, -7.6D-01, -3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.701434 14 N s 160 -10.948205 6 C px
162 9.319160 6 C pz 295 -8.088982 12 N s
161 -7.543480 6 C py 17 -7.166470 1 C pz
132 6.552807 5 C py 103 -6.421647 4 C py
441 -5.545459 19 O s 44 -5.193352 2 C px
Vector 113 Occ=0.000000D+00 E= 1.959293D-01
MO Center= -2.7D-01, 5.5D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.076640 10 C s 266 14.026555 11 N s
101 -13.378114 4 C s 16 -12.744107 1 C py
208 -10.594179 9 N s 160 7.610528 6 C px
162 -6.065628 6 C pz 132 -5.982602 5 C py
353 -5.514694 14 N s 268 -5.115495 11 N py
Vector 114 Occ=0.000000D+00 E= 2.089137D-01
MO Center= 1.1D+00, -1.4D-02, -2.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.538580 14 N s 266 10.983314 11 N s
101 -10.087692 4 C s 16 -9.952809 1 C py
160 -9.626253 6 C px 412 -7.058758 18 O s
355 -5.700492 14 N py 15 5.312290 1 C px
72 -5.333961 3 C s 268 -4.916961 11 N py
Vector 115 Occ=0.000000D+00 E= 2.098362D-01
MO Center= 1.6D-01, -1.4D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.830388 1 C py 101 14.351064 4 C s
295 -11.407888 12 N s 208 -8.590189 9 N s
237 -8.495065 10 C s 353 -7.797239 14 N s
132 6.338633 5 C py 72 5.533689 3 C s
14 5.295357 1 C s 268 5.185743 11 N py
Vector 116 Occ=0.000000D+00 E= 2.145568D-01
MO Center= -1.3D-01, -3.4D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.043703 1 C py 101 12.644603 4 C s
44 7.572311 2 C px 266 -7.204957 11 N s
17 -7.139821 1 C pz 353 -6.082820 14 N s
132 5.957730 5 C py 295 5.509689 12 N s
162 4.846691 6 C pz 237 -4.433357 10 C s
Vector 117 Occ=0.000000D+00 E= 2.204002D-01
MO Center= 6.3D-01, -5.7D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.920523 2 C px 295 8.521067 12 N s
46 -7.392339 2 C pz 17 7.197377 1 C pz
15 -5.821840 1 C px 188 -5.652629 8 H s
131 5.436075 5 C px 45 -4.821299 2 C py
159 -4.450617 6 C s 237 4.229500 10 C s
Vector 118 Occ=0.000000D+00 E= 2.233170D-01
MO Center= -2.3D-01, -4.2D-01, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.007673 1 C py 101 10.482163 4 C s
237 -6.735796 10 C s 353 6.461397 14 N s
74 5.941636 3 C py 44 5.814707 2 C px
538 -5.657333 23 O s 266 -5.350050 11 N s
160 -5.263363 6 C px 295 5.142081 12 N s
Vector 119 Occ=0.000000D+00 E= 2.285445D-01
MO Center= -3.2D-01, -6.3D-01, 5.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.600949 1 C py 15 -11.121477 1 C px
160 9.418720 6 C px 44 9.353420 2 C px
101 9.074398 4 C s 17 -8.876350 1 C pz
266 -7.548778 11 N s 46 6.400046 2 C pz
159 -5.869016 6 C s 178 5.802184 7 H s
Vector 120 Occ=0.000000D+00 E= 2.316056D-01
MO Center= -3.0D-01, 6.5D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.890137 14 N s 17 -9.552475 1 C pz
162 6.952361 6 C pz 266 -6.692897 11 N s
46 5.936997 2 C pz 160 -5.924115 6 C px
295 5.751735 12 N s 237 5.318469 10 C s
470 -5.150582 20 O s 43 -5.118956 2 C s
Vector 121 Occ=0.000000D+00 E= 2.403605D-01
MO Center= -8.8D-02, 1.9D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.342827 6 C px 16 -11.950858 1 C py
101 -9.272397 4 C s 353 -9.192107 14 N s
15 -8.616273 1 C px 131 -7.031991 5 C px
43 6.414136 2 C s 161 4.160206 6 C py
295 -3.884471 12 N s 44 3.713801 2 C px
Vector 122 Occ=0.000000D+00 E= 2.435242D-01
MO Center= -7.0D-01, -1.3D+00, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.766904 1 C py 237 -10.465946 10 C s
45 9.408895 2 C py 103 8.473215 4 C py
101 7.566947 4 C s 208 -5.242059 9 N s
74 -5.206310 3 C py 132 5.099350 5 C py
297 -5.056654 12 N py 239 2.979300 10 C py
Vector 123 Occ=0.000000D+00 E= 2.486431D-01
MO Center= -1.1D+00, 2.0D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.769139 1 C px 44 -8.255434 2 C px
296 5.237311 12 N px 160 -4.928004 6 C px
73 4.480393 3 C px 161 4.042137 6 C py
538 -3.887408 23 O s 567 3.851367 24 O s
266 3.707605 11 N s 355 -3.562312 14 N py
Vector 124 Occ=0.000000D+00 E= 2.514622D-01
MO Center= -5.1D-01, -3.5D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.913592 1 C py 101 11.466266 4 C s
17 -9.073225 1 C pz 162 8.328008 6 C pz
295 7.988126 12 N s 237 -7.688330 10 C s
44 7.477346 2 C px 74 7.045448 3 C py
297 6.860247 12 N py 45 -6.773742 2 C py
Vector 125 Occ=0.000000D+00 E= 2.583220D-01
MO Center= 6.3D-01, -1.7D-01, -9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.863958 10 C s 266 -12.482584 11 N s
132 7.090927 5 C py 17 5.192379 1 C pz
161 -5.165843 6 C py 159 -4.786467 6 C s
188 4.584149 8 H s 43 -4.498467 2 C s
210 -4.508752 9 N py 208 3.608186 9 N s
Vector 126 Occ=0.000000D+00 E= 2.602385D-01
MO Center= -1.6D-01, -8.8D-01, -7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.078234 1 C py 101 23.037392 4 C s
208 -18.122104 9 N s 160 -13.524256 6 C px
17 12.919639 1 C pz 15 12.450095 1 C px
74 12.003350 3 C py 131 11.530330 5 C px
132 10.018677 5 C py 46 -8.887030 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.629183D-01
MO Center= -3.4D-01, -4.3D-03, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.784109 1 C py 237 -18.397699 10 C s
101 17.677185 4 C s 266 -10.445421 11 N s
295 -7.835681 12 N s 132 7.712634 5 C py
17 6.300787 1 C pz 14 5.665617 1 C s
72 5.641010 3 C s 45 5.187035 2 C py
Vector 128 Occ=0.000000D+00 E= 2.706068D-01
MO Center= 7.1D-02, 4.5D-01, 6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.864897 9 N s 44 -9.264852 2 C px
16 -8.807916 1 C py 237 -7.498973 10 C s
46 6.858648 2 C pz 17 -6.812079 1 C pz
15 6.619511 1 C px 295 -6.265758 12 N s
132 -5.209165 5 C py 73 5.152259 3 C px
Vector 129 Occ=0.000000D+00 E= 2.780063D-01
MO Center= 9.3D-02, -1.0D+00, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.463759 9 N s 17 7.806252 1 C pz
266 -7.499873 11 N s 15 6.964450 1 C px
162 -6.764664 6 C pz 353 -6.780832 14 N s
46 -6.148597 2 C pz 131 5.083208 5 C px
160 -4.802282 6 C px 499 4.698267 21 O s
Vector 130 Occ=0.000000D+00 E= 2.792613D-01
MO Center= -4.0D-01, -1.7D-01, -4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 16.076828 1 C pz 46 -10.943444 2 C pz
162 -9.859040 6 C pz 237 -9.348231 10 C s
295 7.091655 12 N s 233 -6.400839 10 C s
211 -5.908423 9 N pz 161 5.020821 6 C py
75 4.901415 3 C pz 103 4.433869 4 C py
Vector 131 Occ=0.000000D+00 E= 2.842927D-01
MO Center= 1.8D-01, 9.3D-02, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.251307 9 N s 16 -20.700640 1 C py
101 -17.477955 4 C s 353 15.320704 14 N s
15 -14.255791 1 C px 161 -12.261934 6 C py
355 7.844756 14 N py 103 -7.346133 4 C py
131 -7.222621 5 C px 441 -6.947754 19 O s
Vector 132 Occ=0.000000D+00 E= 2.910371D-01
MO Center= 4.5D-01, -3.6D-01, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.264008 14 N s 161 -7.351227 6 C py
73 7.120323 3 C px 441 -6.649787 19 O s
44 -6.311217 2 C px 355 6.115611 14 N py
14 -5.564533 1 C s 268 -5.551239 11 N py
237 5.509922 10 C s 162 5.125278 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.937822D-01
MO Center= -2.7D-01, -1.6D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.212450 3 C px 131 10.558169 5 C px
15 8.899245 1 C px 353 -8.115031 14 N s
102 -7.530435 4 C px 266 6.446138 11 N s
188 -6.127798 8 H s 178 5.926672 7 H s
160 -5.610073 6 C px 44 -5.119276 2 C px
Vector 134 Occ=0.000000D+00 E= 2.969855D-01
MO Center= -1.0D+00, -4.2D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.051488 12 N s 266 -9.452059 11 N s
16 8.586012 1 C py 101 8.180761 4 C s
43 -7.999881 2 C s 15 6.792711 1 C px
132 6.675667 5 C py 74 5.615977 3 C py
46 -5.430065 2 C pz 45 -5.122898 2 C py
Vector 135 Occ=0.000000D+00 E= 2.976394D-01
MO Center= -2.3D-01, -5.9D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.170129 1 C py 208 -16.071035 9 N s
101 12.074585 4 C s 160 -10.332035 6 C px
131 9.671675 5 C px 15 7.357980 1 C px
324 6.003835 13 O s 237 -5.800250 10 C s
103 5.554812 4 C py 162 4.622056 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.020503D-01
MO Center= 6.8D-01, -4.9D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.159547 14 N s 15 -7.372740 1 C px
355 -5.537772 14 N py 160 5.332133 6 C px
44 5.170654 2 C px 412 -5.048354 18 O s
266 4.141064 11 N s 208 -4.114200 9 N s
10 3.947014 1 C s 354 -3.897296 14 N px
Vector 137 Occ=0.000000D+00 E= 3.132954D-01
MO Center= -3.0D-01, 8.4D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.745738 11 N s 208 -16.773904 9 N s
295 -10.763284 12 N s 15 -10.482799 1 C px
237 9.497678 10 C s 44 7.593303 2 C px
73 -6.613017 3 C px 101 -6.410991 4 C s
296 -6.014550 12 N px 161 -5.268593 6 C py
Vector 138 Occ=0.000000D+00 E= 3.133695D-01
MO Center= 9.1D-01, 5.3D-01, -3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.434524 14 N s 16 5.945394 1 C py
101 5.334939 4 C s 45 -4.222628 2 C py
132 4.164673 5 C py 159 -4.064566 6 C s
161 -3.883115 6 C py 74 3.672894 3 C py
209 -3.648154 9 N px 267 3.629434 11 N px
Vector 139 Occ=0.000000D+00 E= 3.147979D-01
MO Center= -4.7D-01, -6.9D-01, -7.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.560677 1 C py 208 -14.781326 9 N s
101 11.237458 4 C s 15 9.493798 1 C px
160 -8.887536 6 C px 296 8.651100 12 N px
295 7.849726 12 N s 43 -7.669371 2 C s
74 7.279374 3 C py 324 -7.025977 13 O s
Vector 140 Occ=0.000000D+00 E= 3.173262D-01
MO Center= 4.1D-01, 1.1D-01, -4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.311593 6 C py 210 7.167780 9 N py
132 -6.230131 5 C py 266 -6.086294 11 N s
208 -5.170700 9 N s 354 -5.059890 14 N px
209 -3.853200 9 N px 46 -3.751086 2 C pz
17 3.565487 1 C pz 73 3.427726 3 C px
Vector 141 Occ=0.000000D+00 E= 3.207204D-01
MO Center= -6.2D-02, 3.1D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.361838 9 N s 266 -14.951461 11 N s
44 10.040358 2 C px 15 -8.712714 1 C px
160 8.282299 6 C px 17 -7.456376 1 C pz
45 -7.380581 2 C py 269 7.388198 11 N pz
295 6.706864 12 N s 237 5.393579 10 C s
Vector 142 Occ=0.000000D+00 E= 3.258961D-01
MO Center= 4.2D-01, 8.0D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.308386 11 N s 208 -18.448015 9 N s
211 -11.504357 9 N pz 161 -9.024173 6 C py
268 -8.540492 11 N py 269 -8.130067 11 N pz
101 -8.053237 4 C s 103 -5.892147 4 C py
297 -5.069421 12 N py 14 -4.987103 1 C s
Vector 143 Occ=0.000000D+00 E= 3.334948D-01
MO Center= -9.5D-03, 1.2D+00, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.162736 11 N s 101 -8.693012 4 C s
211 -8.026058 9 N pz 210 -6.812780 9 N py
16 -6.056374 1 C py 295 6.053784 12 N s
17 5.697845 1 C pz 237 -4.893806 10 C s
132 -4.867239 5 C py 45 -4.587506 2 C py
Vector 144 Occ=0.000000D+00 E= 3.355967D-01
MO Center= -4.4D-01, 3.0D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 15.342209 9 N py 237 -14.510470 10 C s
101 12.239063 4 C s 16 9.063181 1 C py
266 -8.832770 11 N s 160 -8.667874 6 C px
44 8.576626 2 C px 353 8.518568 14 N s
208 -7.905726 9 N s 10 7.208384 1 C s
Vector 145 Occ=0.000000D+00 E= 3.405175D-01
MO Center= -3.5D-01, -5.2D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.397774 3 C py 160 -5.967122 6 C px
295 -5.946583 12 N s 266 4.935308 11 N s
353 -4.495471 14 N s 441 4.503791 19 O s
268 -4.467011 11 N py 103 -4.382808 4 C py
131 4.365331 5 C px 15 4.234513 1 C px
Vector 146 Occ=0.000000D+00 E= 3.484690D-01
MO Center= 4.3D-01, -1.8D-01, 6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 41.077804 11 N s 16 -35.961558 1 C py
101 -35.408498 4 C s 160 14.060645 6 C px
14 -10.654619 1 C s 159 10.231047 6 C s
43 10.003023 2 C s 211 -9.950483 9 N pz
132 -9.098250 5 C py 237 8.772306 10 C s
Vector 147 Occ=0.000000D+00 E= 3.499414D-01
MO Center= 1.2D-01, -5.5D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.035288 10 C s 208 9.788810 9 N s
353 -9.234996 14 N s 16 -8.477269 1 C py
15 7.545308 1 C px 441 7.430202 19 O s
44 -7.054300 2 C px 355 -7.071423 14 N py
266 -6.918451 11 N s 324 -6.241377 13 O s
Vector 148 Occ=0.000000D+00 E= 3.571829D-01
MO Center= 9.1D-01, -1.8D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 16.046271 6 C px 16 -9.864736 1 C py
15 -8.450751 1 C px 355 6.713082 14 N py
101 -5.838088 4 C s 43 5.779266 2 C s
354 -5.672742 14 N px 131 -4.991123 5 C px
441 -4.965996 19 O s 103 -4.512294 4 C py
Vector 149 Occ=0.000000D+00 E= 3.595897D-01
MO Center= -1.3D+00, -2.8D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.011495 11 N s 16 17.308584 1 C py
208 -16.206740 9 N s 44 14.555163 2 C px
353 12.365933 14 N s 45 -11.174497 2 C py
159 -10.187153 6 C s 15 -6.879324 1 C px
74 6.742131 3 C py 211 -6.351595 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.646177D-01
MO Center= 2.3D-01, 9.4D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.276450 11 N s 208 -18.964060 9 N s
211 -12.165098 9 N pz 101 -10.537204 4 C s
268 -9.995903 11 N py 295 9.834213 12 N s
15 7.486335 1 C px 16 -7.506815 1 C py
160 -6.617521 6 C px 470 -5.660892 20 O s
Vector 151 Occ=0.000000D+00 E= 3.675714D-01
MO Center= -3.6D-01, 8.7D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.059931 11 N s 208 -11.769146 9 N s
353 8.550200 14 N s 160 -8.486147 6 C px
237 -8.424612 10 C s 295 7.602141 12 N s
210 -7.539670 9 N py 297 7.312650 12 N py
161 -7.193499 6 C py 211 -6.658078 9 N pz
Vector 152 Occ=0.000000D+00 E= 3.695587D-01
MO Center= 5.3D-01, -2.6D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.623712 1 C py 266 -19.431671 11 N s
101 17.800215 4 C s 103 16.289107 4 C py
45 14.616919 2 C py 161 12.679933 6 C py
295 -11.061492 12 N s 14 9.309585 1 C s
237 -8.894915 10 C s 74 -8.417827 3 C py
Vector 153 Occ=0.000000D+00 E= 3.770194D-01
MO Center= -3.2D-01, -5.1D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.444023 2 C py 295 -9.467048 12 N s
103 9.318648 4 C py 208 -8.800051 9 N s
16 8.216904 1 C py 17 7.570024 1 C pz
74 -7.019026 3 C py 44 -5.724838 2 C px
441 5.226944 19 O s 268 5.051390 11 N py
Vector 154 Occ=0.000000D+00 E= 3.849457D-01
MO Center= 7.2D-02, 1.0D+00, 8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.280492 9 N s 16 -22.118802 1 C py
101 -21.134436 4 C s 266 16.631622 11 N s
103 -14.517167 4 C py 45 -10.808137 2 C py
499 -9.721058 21 O s 161 -9.175563 6 C py
353 8.731888 14 N s 72 -8.157253 3 C s
Vector 155 Occ=0.000000D+00 E= 3.876330D-01
MO Center= 2.6D-01, 6.2D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 51.670303 11 N s 101 -40.826716 4 C s
16 -35.950208 1 C py 237 20.112934 10 C s
211 -16.269159 9 N pz 268 -13.845089 11 N py
132 -13.286127 5 C py 14 -13.132844 1 C s
44 -13.196263 2 C px 72 -12.156332 3 C s
Vector 156 Occ=0.000000D+00 E= 3.955062D-01
MO Center= -8.3D-01, 1.2D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 27.780241 12 N s 101 25.712083 4 C s
16 25.210737 1 C py 160 -17.327252 6 C px
266 -16.171581 11 N s 43 -13.712843 2 C s
567 -12.460076 24 O s 353 11.794034 14 N s
237 -10.297858 10 C s 132 9.720787 5 C py
Vector 157 Occ=0.000000D+00 E= 4.031903D-01
MO Center= 4.3D-01, 5.3D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.733902 1 C py 208 -18.742344 9 N s
101 16.890145 4 C s 353 -14.561532 14 N s
15 13.178544 1 C px 160 -13.181636 6 C px
470 -9.362730 20 O s 268 -8.109422 11 N py
131 7.965825 5 C px 132 6.943258 5 C py
Vector 158 Occ=0.000000D+00 E= 4.060434D-01
MO Center= 2.2D-01, 6.1D-01, 9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 23.560547 14 N s 16 19.693508 1 C py
208 -19.086470 9 N s 44 16.562136 2 C px
101 14.093758 4 C s 17 12.414489 1 C pz
159 -9.711071 6 C s 46 -9.383107 2 C pz
441 -9.000312 19 O s 160 -8.912519 6 C px
Vector 159 Occ=0.000000D+00 E= 4.145009D-01
MO Center= 1.4D-01, 5.7D-01, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.029123 12 N s 160 20.532142 6 C px
353 -18.077136 14 N s 15 -14.508184 1 C px
44 14.228615 2 C px 101 -14.076914 4 C s
208 13.604356 9 N s 16 -12.521438 1 C py
266 10.608703 11 N s 296 -10.437960 12 N px
Vector 160 Occ=0.000000D+00 E= 4.168423D-01
MO Center= 2.6D-01, 2.4D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 32.952577 9 N s 16 -26.338306 1 C py
353 19.864211 14 N s 101 -19.145674 4 C s
295 12.782961 12 N s 237 12.031846 10 C s
266 -11.561762 11 N s 269 10.470491 11 N pz
72 -7.777624 3 C s 14 -7.582338 1 C s
Vector 161 Occ=0.000000D+00 E= 4.274740D-01
MO Center= -1.5D-01, 3.3D-02, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.853859 11 N s 353 -14.984636 14 N s
211 -11.855060 9 N pz 101 -11.752510 4 C s
160 10.633502 6 C px 16 -10.309873 1 C py
17 10.193214 1 C pz 208 -8.701197 9 N s
441 8.508764 19 O s 210 8.364310 9 N py
Vector 162 Occ=0.000000D+00 E= 4.386721D-01
MO Center= -3.6D-01, 7.1D-03, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.715331 6 C px 15 -9.765105 1 C px
266 -9.747077 11 N s 237 7.891165 10 C s
44 7.659404 2 C px 208 6.380941 9 N s
162 -6.221851 6 C pz 210 -5.996608 9 N py
68 -5.890794 3 C s 356 5.633647 14 N pz
Vector 163 Occ=0.000000D+00 E= 4.451721D-01
MO Center= 1.6D-01, 4.2D-01, 9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 12.543837 20 O s 237 -9.744100 10 C s
266 9.487905 11 N s 499 -8.679970 21 O s
16 -8.113191 1 C py 101 -7.770595 4 C s
155 6.823510 6 C s 39 6.155505 2 C s
268 6.055974 11 N py 441 5.608835 19 O s
Vector 164 Occ=0.000000D+00 E= 4.483780D-01
MO Center= -1.2D-01, -2.2D-02, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.980313 11 N s 101 -14.996478 4 C s
44 -13.362992 2 C px 470 -11.889520 20 O s
17 -10.038131 1 C pz 74 -10.002036 3 C py
16 -9.635148 1 C py 46 9.298369 2 C pz
160 -8.739036 6 C px 353 8.684006 14 N s
Vector 165 Occ=0.000000D+00 E= 4.580727D-01
MO Center= -3.2D-01, -6.0D-01, 9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.994714 1 C py 101 15.960654 4 C s
208 -11.583682 9 N s 538 -7.685947 23 O s
74 6.371247 3 C py 441 6.210615 19 O s
237 -6.024484 10 C s 72 5.580113 3 C s
132 5.049992 5 C py 324 -4.735993 13 O s
Vector 166 Occ=0.000000D+00 E= 4.632704D-01
MO Center= -1.1D-01, -6.1D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 18.504206 12 N s 266 12.267191 11 N s
441 -10.846840 19 O s 538 -10.213258 23 O s
353 10.046597 14 N s 10 -8.974770 1 C s
68 -8.058949 3 C s 499 -7.743356 21 O s
45 -7.243331 2 C py 355 6.880711 14 N py
Vector 167 Occ=0.000000D+00 E= 4.670046D-01
MO Center= -1.1D+00, -1.7D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 16.263422 23 O s 295 -11.220942 12 N s
567 -9.031427 24 O s 297 -8.127758 12 N py
160 -7.777859 6 C px 45 7.293025 2 C py
44 -7.210649 2 C px 298 -7.070901 12 N pz
15 6.181690 1 C px 39 -4.608575 2 C s
Vector 168 Occ=0.000000D+00 E= 4.743759D-01
MO Center= 3.0D-01, 1.7D-01, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.476544 9 N py 353 12.884407 14 N s
441 -11.565732 19 O s 16 9.588757 1 C py
160 -9.555426 6 C px 538 9.602758 23 O s
101 9.381300 4 C s 266 -8.693906 11 N s
295 -8.593107 12 N s 39 7.645785 2 C s
Vector 169 Occ=0.000000D+00 E= 4.799835D-01
MO Center= -1.5D-01, -6.1D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.532155 19 O s 567 -12.488970 24 O s
16 10.487062 1 C py 44 10.435061 2 C px
295 9.970309 12 N s 297 -9.016121 12 N py
412 -8.847371 18 O s 68 -8.729556 3 C s
208 -8.220878 9 N s 538 7.586860 23 O s
Vector 170 Occ=0.000000D+00 E= 4.837261D-01
MO Center= 2.9D-01, -3.0D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.276170 11 N s 412 -14.943187 18 O s
160 -13.662370 6 C px 353 11.716706 14 N s
470 -10.848231 20 O s 567 10.737302 24 O s
15 10.434013 1 C px 44 -9.726526 2 C px
354 8.516231 14 N px 296 8.438409 12 N px
Vector 171 Occ=0.000000D+00 E= 4.936741D-01
MO Center= -3.0D-01, 6.4D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.735128 11 N s 16 -23.173975 1 C py
101 -21.682105 4 C s 499 -17.076646 21 O s
268 11.563715 11 N py 470 10.340153 20 O s
538 10.300936 23 O s 237 9.135855 10 C s
155 -8.743026 6 C s 210 -8.644055 9 N py
Vector 172 Occ=0.000000D+00 E= 5.011611D-01
MO Center= -5.7D-01, -3.9D-02, -6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 13.299894 24 O s 295 -12.112156 12 N s
44 -9.243752 2 C px 499 -9.109455 21 O s
237 8.158694 10 C s 266 7.683746 11 N s
101 -7.566823 4 C s 296 7.137370 12 N px
16 -7.061250 1 C py 353 6.870061 14 N s
center of mass
--------------
x = -0.05961876 y = -0.02916621 z = 0.03314972
moments of inertia (a.u.)
------------------
4052.455129298911 -170.928795822377 543.205162742629
-170.928795822377 3681.452910547292 -530.222355800087
543.205162742629 -530.222355800087 6170.898368332639
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.217779 4.619363 4.619363 -9.456505
1 0 1 0 -2.207828 1.650654 1.650654 -5.509136
1 0 0 1 -1.580948 -0.462202 -0.462202 -0.656545
2 2 0 0 -88.939330 -779.717454 -779.717454 1470.495578
2 1 1 0 -5.464597 -41.649186 -41.649186 77.833775
2 1 0 1 0.745275 136.656239 136.656239 -272.567203
2 0 2 0 -67.783858 -900.914518 -900.914518 1734.045178
2 0 1 1 -3.724075 -129.141736 -129.141736 254.559397
2 0 0 2 -79.326825 -241.780463 -241.780463 404.234101
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.150035 0.121263 -0.321267 0.000601 0.000097 0.000525
2 C -2.424374 -1.133998 0.211808 -0.000199 -0.000197 -0.000396
3 C -2.684648 -3.727585 0.056490 0.000178 0.000499 -0.000133
4 C -0.600595 -5.206647 -0.565145 0.000009 -0.000691 -0.000120
5 C 1.697650 -4.046404 -1.092910 -0.000330 0.000393 0.000005
6 C 1.862058 -1.438434 -1.019898 -0.000277 0.000142 -0.000079
7 H -4.488551 -4.594944 0.441459 -0.000173 0.000032 0.000050
8 H 3.363315 -5.130563 -1.564818 0.000251 -0.000042 0.000064
9 N 0.127230 2.772359 -0.189342 -0.000285 0.000222 -0.000251
10 C -0.795600 4.522284 -2.106904 -0.000196 -0.000612 0.000135
11 N 0.946532 3.769726 2.081036 0.000043 -0.000525 -0.000029
12 N -4.715436 0.281917 0.989629 -0.000087 -0.000362 -0.000015
13 O -0.939084 -7.740146 -0.632583 0.000003 0.000288 0.000004
14 N 4.331863 -0.345216 -1.743190 0.000082 0.000259 -0.000180
15 H -2.333867 5.669474 -1.367282 0.000169 0.000394 0.000150
16 H -1.449358 3.397242 -3.693768 0.000052 0.000075 0.000071
17 H 0.732062 5.742112 -2.740502 0.000041 0.000046 -0.000200
18 O 6.214885 -1.456636 -1.004143 0.000149 -0.000180 0.000249
19 O 4.310402 1.533908 -3.082617 -0.000255 -0.000181 -0.000076
20 O 1.616251 2.259030 3.704058 0.000022 0.000165 0.000223
21 O 0.959147 6.068897 2.237901 -0.000114 -0.000053 -0.000145
22 H 0.615701 -8.595134 -1.035355 0.000060 -0.000089 0.000003
23 O -4.431423 2.245019 2.164782 -0.000201 0.000050 -0.000082
24 O -6.749411 -0.646534 0.408070 0.000456 0.000271 0.000228
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.42 |
----------------------------------------
| WALL | 0.04 | 64.70 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -1015.93167943 -2.1D-05 0.00057 0.00011 0.00872 0.02239 7428.9
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 1.40331 -0.00005
2 Stretch 1 6 1.39699 -0.00028
3 Stretch 1 9 1.41228 -0.00032
4 Stretch 2 3 1.38181 -0.00026
5 Stretch 2 12 1.48347 -0.00012
6 Stretch 3 4 1.39178 0.00014
7 Stretch 3 7 1.07861 0.00015
8 Stretch 4 5 1.39070 0.00000
9 Stretch 4 13 1.35305 -0.00021
10 Stretch 5 6 1.38336 -0.00012
11 Stretch 5 8 1.08094 0.00021
12 Stretch 6 14 1.47964 -0.00006
13 Stretch 9 10 1.45797 -0.00019
14 Stretch 9 11 1.38201 -0.00013
15 Stretch 10 15 1.08827 0.00015
16 Stretch 10 16 1.08594 -0.00011
17 Stretch 10 17 1.08748 0.00012
18 Stretch 11 20 1.22570 0.00005
19 Stretch 11 21 1.21952 -0.00006
20 Stretch 12 23 1.22003 -0.00002
21 Stretch 12 24 1.22254 -0.00057
22 Stretch 13 22 0.96284 0.00009
23 Stretch 14 18 1.22138 0.00029
24 Stretch 14 19 1.22120 -0.00010
25 Bend 1 2 3 122.93419 0.00005
26 Bend 1 2 12 121.17165 0.00000
27 Bend 1 6 5 123.28921 0.00008
28 Bend 1 6 14 120.71003 -0.00001
29 Bend 1 9 10 124.17519 0.00005
30 Bend 1 9 11 117.05999 -0.00001
31 Bend 2 1 6 115.29036 0.00003
32 Bend 2 1 9 123.32363 0.00002
33 Bend 2 3 4 119.58009 0.00002
34 Bend 2 3 7 119.97604 -0.00007
35 Bend 2 12 23 118.08711 0.00013
36 Bend 2 12 24 116.53187 -0.00001
37 Bend 3 2 12 115.89409 -0.00005
38 Bend 3 4 5 119.48143 -0.00023
39 Bend 3 4 13 117.29367 0.00011
40 Bend 4 3 7 120.43838 0.00005
41 Bend 4 5 6 119.32929 0.00005
42 Bend 4 5 8 121.68003 0.00003
43 Bend 4 13 22 110.99691 0.00005
44 Bend 5 4 13 123.22425 0.00011
45 Bend 5 6 14 116.00048 -0.00006
46 Bend 6 1 9 121.38488 -0.00004
47 Bend 6 5 8 118.99049 -0.00007
48 Bend 6 14 18 116.71382 -0.00001
49 Bend 6 14 19 117.40567 -0.00015
50 Bend 9 10 15 110.76448 0.00002
51 Bend 9 10 16 107.25901 0.00002
52 Bend 9 10 17 110.03551 0.00005
53 Bend 9 11 20 116.79402 0.00029
54 Bend 9 11 21 116.22475 -0.00025
55 Bend 10 9 11 117.87643 -0.00004
56 Bend 15 10 16 110.22027 0.00007
57 Bend 15 10 17 109.62149 -0.00010
58 Bend 16 10 17 108.89449 -0.00006
59 Bend 18 14 19 125.84077 0.00017
60 Bend 20 11 21 126.97170 -0.00004
61 Bend 23 12 24 125.37743 -0.00012
62 Torsion 1 2 3 4 2.37821 0.00002
63 Torsion 1 2 3 7 -178.47016 -0.00001
64 Torsion 1 2 12 23 -30.57125 0.00006
65 Torsion 1 2 12 24 150.07991 0.00004
66 Torsion 1 6 5 4 3.11059 0.00005
67 Torsion 1 6 5 8 -177.04347 0.00005
68 Torsion 1 6 14 18 140.42891 -0.00006
69 Torsion 1 6 14 19 -41.72858 -0.00009
70 Torsion 1 9 10 15 112.42027 0.00016
71 Torsion 1 9 10 16 -7.90209 0.00005
72 Torsion 1 9 10 17 -126.21165 0.00008
73 Torsion 1 9 11 20 7.40576 -0.00004
74 Torsion 1 9 11 21 -173.63811 0.00002
75 Torsion 2 1 6 5 -2.57856 -0.00005
76 Torsion 2 1 6 14 177.22169 -0.00005
77 Torsion 2 1 9 10 -77.01736 0.00006
78 Torsion 2 1 9 11 91.93673 0.00007
79 Torsion 2 3 4 5 -1.85243 -0.00001
80 Torsion 2 3 4 13 178.43130 -0.00003
81 Torsion 3 2 1 6 -0.20137 0.00002
82 Torsion 3 2 1 9 179.41720 -0.00003
83 Torsion 3 2 12 23 149.33999 0.00004
84 Torsion 3 2 12 24 -30.00885 0.00002
85 Torsion 3 4 5 6 -0.77633 -0.00001
86 Torsion 3 4 5 8 179.38201 -0.00002
87 Torsion 3 4 13 22 -178.50204 0.00002
88 Torsion 4 3 2 12 -177.53130 0.00004
89 Torsion 4 5 6 14 -176.69833 0.00005
90 Torsion 5 4 3 7 178.99994 0.00001
91 Torsion 5 4 13 22 1.79322 0.00001
92 Torsion 5 6 1 9 177.79478 -0.00001
93 Torsion 5 6 14 18 -39.75687 -0.00005
94 Torsion 5 6 14 19 138.08564 -0.00009
95 Torsion 6 1 2 12 179.70349 -0.00001
96 Torsion 6 1 9 10 102.57867 0.00001
97 Torsion 6 1 9 11 -88.46725 0.00002
98 Torsion 6 5 4 13 178.92225 0.00000
99 Torsion 7 3 2 12 1.62033 0.00002
100 Torsion 7 3 4 13 -0.71632 0.00000
101 Torsion 8 5 4 13 -0.91941 0.00000
102 Torsion 8 5 6 14 3.14762 0.00005
103 Torsion 9 1 2 12 -0.67794 -0.00006
104 Torsion 9 1 6 14 -2.40498 0.00000
105 Torsion 10 9 11 20 177.07559 -0.00002
106 Torsion 10 9 11 21 -3.96828 0.00004
107 Torsion 11 9 10 15 -56.45063 0.00014
108 Torsion 11 9 10 16 -176.77299 0.00004
109 Torsion 11 9 10 17 64.91745 0.00007
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.32760E-07
Largest S eigenvalue : 6.03838E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.33D-07 5.33D-07 5.61D-07 2.06D-06 4.10D-06 6.04D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 7203.3
Time prior to 1st pass: 7203.3
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9315846634 -2.44D+03 1.19D-04 7.38D-04 7228.5
d= 0,ls=0.0,diis 2 -1015.9316889840 -1.04D-04 2.65D-05 3.41D-05 7250.1
d= 0,ls=0.0,diis 3 -1015.9316715718 1.74D-05 1.94D-05 2.12D-04 7271.7
d= 0,ls=0.0,diis 4 -1015.9316925141 -2.09D-05 4.04D-06 4.87D-06 7293.3
d= 0,ls=0.0,diis 5 -1015.9316927599 -2.46D-07 2.19D-06 2.23D-06 7314.9
Total DFT energy = -1015.931692759942
One electron energy = -4216.662626205663
Coulomb energy = 1904.345098637043
Exchange-Corr. energy = -127.866402386519
Nuclear repulsion energy = 1424.252237195197
Numeric. integr. density = 131.999946621497
Total iterative time = 111.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023651D+01
MO Center= -4.2D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452891 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274304D+00
MO Center= 2.3D+00, -5.1D-02, -9.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.380705 14 N s 404 0.259504 18 O s
433 0.259972 19 O s 349 0.170415 14 N s
408 0.150395 18 O s 437 0.150860 19 O s
Vector 20 Occ=2.000000D+00 E=-1.273268D+00
MO Center= -2.5D+00, 2.9D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.380847 12 N s 530 0.261399 23 O s
559 0.257517 24 O s 291 0.165083 12 N s
534 0.154025 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262249D+00
MO Center= 5.3D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401297 11 N s 491 0.250094 21 O s
462 0.239287 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129996D+00
MO Center= -3.4D-01, -3.9D+00, -3.5D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505044 13 O s 320 0.349465 13 O s
312 -0.171479 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101866D+00
MO Center= 2.5D+00, -5.6D-02, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.354820 18 O s 433 -0.354790 19 O s
408 0.242909 18 O s 437 -0.243131 19 O s
347 -0.155416 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100458D+00
MO Center= -2.7D+00, 3.1D-01, 5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.355083 24 O s 530 -0.352245 23 O s
534 -0.248765 23 O s 563 0.247119 24 O s
289 -0.150078 12 N py
Vector 25 Occ=2.000000D+00 E=-1.080406D+00
MO Center= 6.0D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350491 21 O s 462 -0.347595 20 O s
466 -0.256678 20 O s 495 0.253746 21 O s
260 0.202828 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016120D+00
MO Center= 9.7D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401500 9 N s 204 0.245739 9 N s
6 0.178376 1 C s
Vector 27 Occ=2.000000D+00 E=-9.416129D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220666 6 C s 35 0.213570 2 C s
122 0.184916 5 C s 64 0.179925 3 C s
200 -0.155071 9 N s
Vector 28 Occ=2.000000D+00 E=-8.767562D-01
MO Center= -1.6D-01, -7.4D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262977 2 C s 151 -0.256134 6 C s
353 0.165844 14 N s 64 0.164188 3 C s
295 -0.161360 12 N s 122 -0.156669 5 C s
Vector 29 Occ=2.000000D+00 E=-8.350244D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278708 4 C s 6 -0.179911 1 C s
122 0.172063 5 C s 64 0.170872 3 C s
Vector 30 Occ=2.000000D+00 E=-7.740432D-01
MO Center= -4.8D-03, 1.1D+00, -5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.204846 10 C s 258 -0.197620 11 N s
6 0.168694 1 C s
Vector 31 Occ=2.000000D+00 E=-7.705722D-01
MO Center= -2.5D-01, 9.8D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.304944 10 C s 6 -0.195445 1 C s
10 -0.156114 1 C s
Vector 32 Occ=2.000000D+00 E=-7.562663D-01
MO Center= 4.3D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280481 5 C s 64 -0.260888 3 C s
345 -0.161005 14 N s
Vector 33 Occ=2.000000D+00 E=-6.992145D-01
MO Center= -4.4D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217903 4 C s 318 0.156849 13 O py
Vector 34 Occ=2.000000D+00 E=-6.494746D-01
MO Center= -2.3D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.146958 12 N s 8 -0.142769 1 C py
151 0.138391 6 C s
Vector 35 Occ=2.000000D+00 E=-6.388442D-01
MO Center= 2.0D-01, -2.8D-01, -3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218846 14 N s 408 -0.170346 18 O s
404 -0.166072 18 O s 437 -0.165964 19 O s
433 -0.160381 19 O s
Vector 36 Occ=2.000000D+00 E=-6.187873D-01
MO Center= 6.6D-02, -9.6D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.153773 19 O s
Vector 37 Occ=2.000000D+00 E=-5.977157D-01
MO Center= -3.5D-01, -3.5D-01, -7.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.229593 9 N s 534 -0.175501 23 O s
530 -0.152302 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867145D-01
MO Center= 5.9D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.292956 9 N s 466 -0.257772 20 O s
462 -0.238056 20 O s 258 0.233237 11 N s
495 -0.227230 21 O s 491 -0.203967 21 O s
266 -0.183572 11 N s 262 0.155740 11 N s
Vector 39 Occ=2.000000D+00 E=-5.801484D-01
MO Center= -1.7D-03, 1.2D-02, 1.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.202230 9 N s 353 0.164891 14 N s
290 0.155470 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.732150D-01
MO Center= -8.1D-01, -3.2D-01, 3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.209047 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.670783D-01
MO Center= 2.1D-01, 1.3D+00, 7.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.269517 11 N px 255 0.177653 11 N px
263 0.165521 11 N px
Vector 42 Occ=2.000000D+00 E=-5.635956D-01
MO Center= 1.7D+00, -1.2D-01, -6.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.242659 14 N pz 435 0.169568 19 O py
437 0.165361 19 O s 408 -0.162598 18 O s
344 0.159668 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.584576D-01
MO Center= -1.8D+00, -6.9D-01, 1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237364 24 O s 559 0.199903 24 O s
288 0.180104 12 N px 560 -0.169047 24 O px
Vector 44 Occ=2.000000D+00 E=-5.549474D-01
MO Center= -6.3D-02, 1.7D+00, 2.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.179561 21 O s 491 0.151144 21 O s
260 -0.150207 11 N py
Vector 45 Occ=2.000000D+00 E=-5.492724D-01
MO Center= 9.6D-01, -1.1D-01, -4.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202341 14 N py 437 -0.188962 19 O s
408 0.162252 18 O s
Vector 46 Occ=2.000000D+00 E=-5.314435D-01
MO Center= 6.3D-02, -3.7D-01, 5.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.158255 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158659D-01
MO Center= -2.2D-01, 5.9D-01, 6.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171515 20 O s 495 -0.167686 21 O s
260 0.156526 11 N py
Vector 48 Occ=2.000000D+00 E=-4.869935D-01
MO Center= -5.7D-01, -3.6D-01, -1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.156444 3 C py
Vector 49 Occ=2.000000D+00 E=-4.805178D-01
MO Center= -3.1D-01, -2.5D+00, -3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.233637 13 O pz 101 -0.216739 4 C s
16 -0.207919 1 C py 323 0.202918 13 O pz
96 0.201615 4 C pz 266 0.191732 11 N s
315 0.159198 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.718740D-01
MO Center= -5.0D-02, -9.7D-01, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.137949 3 C px 230 0.134486 10 C px
186 0.129656 8 H s
Vector 51 Occ=2.000000D+00 E=-4.573113D-01
MO Center= -3.3D-01, 1.2D+00, -7.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.196818 10 C px 370 -0.166000 15 H s
Vector 52 Occ=2.000000D+00 E=-4.450742D-01
MO Center= -3.3D-01, 1.8D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223285 10 C py 380 -0.217437 16 H s
266 0.184318 11 N s 227 0.159756 10 C py
235 0.151136 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360281D-01
MO Center= -4.1D-01, -3.2D+00, -3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255459 13 O px 320 -0.220875 13 O s
321 0.200578 13 O px 313 0.179017 13 O px
94 -0.169278 4 C px 98 -0.162067 4 C px
Vector 54 Occ=2.000000D+00 E=-4.150070D-01
MO Center= -2.0D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.249392 11 N s 319 -0.225292 13 O pz
101 -0.203155 4 C s 323 -0.200634 13 O pz
16 -0.185712 1 C py 9 0.160664 1 C pz
154 0.156095 6 C pz 315 -0.153846 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.610859D-01
MO Center= 3.0D-02, -6.1D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.196383 18 O py 410 0.178191 18 O py
561 0.174894 24 O py 565 0.159604 24 O py
405 0.151014 18 O px
Vector 56 Occ=2.000000D+00 E=-3.568361D-01
MO Center= 2.1D+00, 1.8D-01, -9.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.323431 1 C py 101 0.241918 4 C s
436 0.239760 19 O pz 407 -0.221341 18 O pz
440 0.221441 19 O pz 160 -0.211790 6 C px
411 -0.197278 18 O pz 155 -0.166950 6 C s
208 -0.166923 9 N s 432 0.165429 19 O pz
Vector 57 Occ=2.000000D+00 E=-3.558269D-01
MO Center= -1.8D+00, 5.2D-01, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.222141 23 O pz 531 -0.211638 23 O px
537 0.206932 23 O pz 535 -0.199168 23 O px
529 0.153986 23 O pz 39 0.151416 2 C s
Vector 58 Occ=2.000000D+00 E=-3.527236D-01
MO Center= -1.4D+00, 3.6D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.228721 12 N s 562 0.208166 24 O pz
44 0.201570 2 C px 566 0.191983 24 O pz
434 0.179704 19 O px 45 -0.171145 2 C py
438 0.166515 19 O px 533 -0.160411 23 O pz
353 0.152698 14 N s
Vector 59 Occ=2.000000D+00 E=-3.502783D-01
MO Center= 9.7D-01, 2.2D-01, -5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.230261 19 O px 438 0.214560 19 O px
160 -0.172517 6 C px 430 0.161274 19 O px
407 -0.151742 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.443550D-01
MO Center= 4.8D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.408757 9 N s 494 0.276103 21 O pz
498 0.251334 21 O pz 16 -0.232824 1 C py
465 0.209949 20 O pz 101 -0.195570 4 C s
490 0.193632 21 O pz 469 0.181388 20 O pz
461 0.150520 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362088D-01
MO Center= -4.9D-01, -5.9D-02, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.220799 24 O py 565 0.199282 24 O py
531 0.181342 23 O px 406 -0.172347 18 O py
535 0.169581 23 O px 410 -0.153266 18 O py
557 0.153682 24 O py
Vector 62 Occ=2.000000D+00 E=-3.279633D-01
MO Center= 4.4D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.281157 20 O px 492 0.281206 21 O px
467 -0.254994 20 O px 496 0.254571 21 O px
459 -0.193581 20 O px 488 0.193507 21 O px
101 0.172227 4 C s 16 0.160503 1 C py
208 -0.156242 9 N s
Vector 63 Occ=2.000000D+00 E=-3.203826D-01
MO Center= 8.7D-02, -6.3D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.161726 19 O px 208 0.158942 9 N s
438 0.155589 19 O px 38 0.153921 2 C pz
125 -0.153214 5 C pz 266 -0.152939 11 N s
Vector 64 Occ=2.000000D+00 E=-3.177554D-01
MO Center= 3.8D-01, 7.5D-01, 9.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.236957 20 O py 468 0.211606 20 O py
494 -0.208760 21 O pz 266 -0.205430 11 N s
498 -0.196148 21 O pz 10 0.194274 1 C s
460 0.166406 20 O py 469 0.158608 20 O pz
208 0.152868 9 N s
Vector 65 Occ=2.000000D+00 E=-2.978815D-01
MO Center= 8.4D-02, 1.2D+00, 8.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.298464 9 N px 205 0.292803 9 N px
197 0.200992 9 N px 11 -0.159188 1 C px
Vector 66 Occ=2.000000D+00 E=-2.913599D-01
MO Center= 3.3D-02, -2.9D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.173439 1 C pz 319 0.165576 13 O pz
323 0.158769 13 O pz
Vector 67 Occ=0.000000D+00 E=-1.326740D-01
MO Center= -9.1D-01, -5.1D-01, 3.9D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.271947 1 C py 294 -0.219525 12 N pz
101 0.215746 4 C s 266 -0.209343 11 N s
129 -0.193629 5 C pz 290 -0.194388 12 N pz
71 0.182149 3 C pz 537 0.176871 23 O pz
566 0.170904 24 O pz 133 -0.167300 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.251722D-01
MO Center= 7.6D-01, -1.1D-01, -4.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -0.240049 1 C py 352 0.241222 14 N pz
101 -0.228944 4 C s 13 -0.223070 1 C pz
266 0.210361 11 N s 348 0.210434 14 N pz
411 -0.188713 18 O pz 440 -0.176645 19 O pz
351 0.169245 14 N py 407 -0.166404 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.608398D-02
MO Center= 4.9D-01, 1.2D+00, 7.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.467418 14 N s 263 0.377359 11 N px
259 0.319438 11 N px 17 0.237717 1 C pz
496 -0.230918 21 O px 467 -0.223348 20 O px
255 0.214078 11 N px 492 -0.197602 21 O px
295 -0.185310 12 N s 266 -0.184043 11 N s
Vector 70 Occ=0.000000D+00 E=-6.050909D-02
MO Center= 3.2D-01, -3.7D-01, -2.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.349294 1 C py 100 -0.312065 4 C pz
160 -0.308360 6 C px 17 -0.306577 1 C pz
162 0.277891 6 C pz 208 -0.250258 9 N s
266 0.247829 11 N s 237 -0.232436 10 C s
158 0.225580 6 C pz 96 -0.217452 4 C pz
Vector 71 Occ=0.000000D+00 E=-5.547181D-02
MO Center= -6.4D-01, -8.5D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.470513 5 C pz 162 -0.463674 6 C pz
42 0.344606 2 C pz 46 0.342015 2 C pz
129 0.272781 5 C pz 158 -0.248294 6 C pz
353 -0.246909 14 N s 38 0.226849 2 C pz
294 -0.220892 12 N pz 75 -0.208027 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.069484D-02
MO Center= 9.2D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.219806 8 H s 518 1.072262 22 H s
131 -0.878699 5 C px 101 -0.667518 4 C s
517 0.626120 22 H s 160 0.556173 6 C px
103 0.508552 4 C py 295 -0.484485 12 N s
44 -0.454710 2 C px 97 -0.424964 4 C s
Vector 73 Occ=0.000000D+00 E=-1.247079D-02
MO Center= -1.0D+00, 5.1D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.215095 10 C s 382 -2.245677 16 H s
208 -1.368019 9 N s 178 -1.321824 7 H s
233 1.130532 10 C s 353 1.106552 14 N s
73 -1.064612 3 C px 160 -0.858667 6 C px
44 0.825061 2 C px 74 -0.723750 3 C py
Vector 74 Occ=0.000000D+00 E= 2.111564D-03
MO Center= 7.4D-01, -1.8D+00, -9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.490233 8 H s 131 -2.740566 5 C px
73 -2.328210 3 C px 178 -2.323975 7 H s
16 -2.305216 1 C py 101 -1.854831 4 C s
208 1.622307 9 N s 237 -1.624965 10 C s
15 -1.548510 1 C px 160 1.464271 6 C px
Vector 75 Occ=0.000000D+00 E= 6.018149D-03
MO Center= -2.4D+00, -2.0D+00, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.129470 7 H s 73 2.938993 3 C px
44 -1.583975 2 C px 15 1.532635 1 C px
72 -1.506819 3 C s 131 1.172746 5 C px
160 -1.090331 6 C px 101 -1.075411 4 C s
382 -1.065043 16 H s 74 1.037424 3 C py
Vector 76 Occ=0.000000D+00 E= 1.102748D-02
MO Center= 3.1D-01, 3.3D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.813331 10 C s 188 3.368564 8 H s
160 2.814437 6 C px 131 -2.752822 5 C px
353 -1.625662 14 N s 15 -1.490334 1 C px
392 -1.477263 17 H s 295 -1.465378 12 N s
372 -1.397969 15 H s 103 -1.375910 4 C py
Vector 77 Occ=0.000000D+00 E= 2.708325D-02
MO Center= 1.2D-01, 7.7D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.184775 16 H s 295 2.897977 12 N s
208 -2.086674 9 N s 17 1.992021 1 C pz
392 -1.859124 17 H s 160 -1.591981 6 C px
46 -1.481704 2 C pz 211 -1.345520 9 N pz
269 -1.336906 11 N pz 372 -1.322429 15 H s
Vector 78 Occ=0.000000D+00 E= 3.293410D-02
MO Center= -2.8D-01, 1.2D-01, -9.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.493348 2 C px 160 3.087607 6 C px
295 2.648860 12 N s 353 -2.515360 14 N s
392 2.385155 17 H s 45 -1.891414 2 C py
178 1.576097 7 H s 372 -1.554249 15 H s
188 -1.539383 8 H s 15 -1.163177 1 C px
Vector 79 Occ=0.000000D+00 E= 3.794156D-02
MO Center= -6.4D-01, 3.7D-01, -5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.686146 15 H s 162 1.762823 6 C pz
392 -1.647613 17 H s 16 1.450837 1 C py
133 -1.456305 5 C pz 382 -1.229837 16 H s
101 1.205991 4 C s 295 -1.127467 12 N s
45 1.112873 2 C py 46 1.033232 2 C pz
Vector 80 Occ=0.000000D+00 E= 4.949516D-02
MO Center= -3.7D-01, 1.1D-01, -6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.851833 10 C s 103 3.721541 4 C py
44 -2.998371 2 C px 132 -2.584951 5 C py
101 -2.487957 4 C s 188 -2.094075 8 H s
518 2.060217 22 H s 372 -2.034484 15 H s
15 1.995660 1 C px 16 -1.983722 1 C py
Vector 81 Occ=0.000000D+00 E= 5.696237D-02
MO Center= 4.4D-01, -2.8D+00, -8.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.654415 5 C py 160 2.666017 6 C px
518 2.386249 22 H s 103 2.348521 4 C py
15 -2.130840 1 C px 188 2.118318 8 H s
178 2.033809 7 H s 372 1.963948 15 H s
324 1.930564 13 O s 159 -1.880668 6 C s
Vector 82 Occ=0.000000D+00 E= 6.058028D-02
MO Center= 2.2D-01, -4.7D-01, -9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.356307 6 C px 16 -3.632084 1 C py
237 3.423370 10 C s 208 3.194980 9 N s
353 -3.180075 14 N s 188 -2.958972 8 H s
15 -2.582514 1 C px 392 -2.529735 17 H s
162 -2.298622 6 C pz 178 -2.070309 7 H s
Vector 83 Occ=0.000000D+00 E= 6.781928D-02
MO Center= -8.4D-01, -1.3D+00, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 3.836321 11 N s 295 3.854981 12 N s
16 -3.809895 1 C py 101 -3.259646 4 C s
237 3.238696 10 C s 103 -3.052155 4 C py
44 2.880701 2 C px 45 -2.461763 2 C py
46 -2.456035 2 C pz 162 -2.414665 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.993835D-02
MO Center= 7.3D-03, -7.3D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.718416 1 C py 295 -2.506431 12 N s
372 -2.196825 15 H s 46 1.983484 2 C pz
101 1.872915 4 C s 353 1.856554 14 N s
382 1.838734 16 H s 162 1.808137 6 C pz
266 1.729811 11 N s 470 -1.676060 20 O s
Vector 85 Occ=0.000000D+00 E= 7.536673D-02
MO Center= -1.3D-02, -1.0D+00, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.672246 5 C py 188 3.326361 8 H s
295 -2.870206 12 N s 392 2.367056 17 H s
44 -2.318199 2 C px 382 -2.301391 16 H s
161 -2.239040 6 C py 16 2.113951 1 C py
208 -2.098544 9 N s 101 1.995987 4 C s
Vector 86 Occ=0.000000D+00 E= 8.214083D-02
MO Center= -5.0D-02, -2.0D-01, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.926794 1 C py 160 -4.619682 6 C px
208 -3.486495 9 N s 101 3.288647 4 C s
103 2.435922 4 C py 73 -2.371226 3 C px
178 -2.313973 7 H s 132 2.282919 5 C py
353 2.271792 14 N s 162 2.006277 6 C pz
Vector 87 Occ=0.000000D+00 E= 8.754002D-02
MO Center= 1.4D-01, -8.2D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 6.973573 10 C s 16 -5.047104 1 C py
101 -4.220115 4 C s 208 -2.879929 9 N s
295 2.423555 12 N s 266 2.359837 11 N s
104 2.330877 4 C pz 239 -2.000811 10 C py
17 1.950640 1 C pz 162 -1.881475 6 C pz
Vector 88 Occ=0.000000D+00 E= 8.924186D-02
MO Center= -9.6D-01, -1.3D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.548916 10 C s 353 5.320952 14 N s
295 -4.265177 12 N s 160 -3.340274 6 C px
208 -3.207054 9 N s 131 2.783167 5 C px
567 2.765668 24 O s 162 2.723582 6 C pz
133 -2.529335 5 C pz 102 -2.438063 4 C px
Vector 89 Occ=0.000000D+00 E= 9.499054D-02
MO Center= 3.0D-01, -9.0D-01, -6.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.302563 1 C py 101 7.313274 4 C s
208 -7.005056 9 N s 188 -6.963071 8 H s
266 -6.282139 11 N s 103 6.083473 4 C py
353 -5.799445 14 N s 131 5.432316 5 C px
44 4.398606 2 C px 161 3.579630 6 C py
Vector 90 Occ=0.000000D+00 E= 9.755887D-02
MO Center= -6.2D-01, -6.0D-01, -8.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.963127 10 C s 15 -6.952270 1 C px
16 -5.981689 1 C py 73 -5.118861 3 C px
131 -5.068200 5 C px 160 5.034503 6 C px
178 -4.686288 7 H s 101 -4.634723 4 C s
74 -4.205566 3 C py 44 3.871527 2 C px
Vector 91 Occ=0.000000D+00 E= 1.036784D-01
MO Center= -9.4D-02, -1.1D+00, -6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.454321 3 C px 131 6.473474 5 C px
178 5.315222 7 H s 188 -4.918395 8 H s
102 -3.523300 4 C px 160 -3.344656 6 C px
74 2.965377 3 C py 353 2.913673 14 N s
15 2.524814 1 C px 237 2.354385 10 C s
Vector 92 Occ=0.000000D+00 E= 1.067371D-01
MO Center= 4.1D-01, -1.5D-01, -6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.001457 18 O s 295 4.842506 12 N s
353 -3.626218 14 N s 266 3.088056 11 N s
470 -2.566077 20 O s 354 -2.541606 14 N px
355 2.249474 14 N py 46 -1.966628 2 C pz
268 -1.940058 11 N py 392 1.803020 17 H s
Vector 93 Occ=0.000000D+00 E= 1.107967D-01
MO Center= -1.0D+00, 2.3D-01, -6.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.118878 10 C s 16 6.735078 1 C py
101 5.714063 4 C s 266 -5.123927 11 N s
74 4.759186 3 C py 178 4.705722 7 H s
211 4.270142 9 N pz 73 3.917510 3 C px
103 -3.073648 4 C py 372 -2.888116 15 H s
Vector 94 Occ=0.000000D+00 E= 1.146518D-01
MO Center= -4.9D-01, -7.7D-01, -2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.468015 10 C s 101 -6.852761 4 C s
131 -6.208059 5 C px 160 6.115250 6 C px
208 -5.322475 9 N s 266 5.279512 11 N s
178 5.137140 7 H s 188 4.984588 8 H s
14 -4.758496 1 C s 72 -3.464534 3 C s
Vector 95 Occ=0.000000D+00 E= 1.169323D-01
MO Center= -2.4D-01, 4.4D-01, -5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.602755 10 C s 295 -4.339691 12 N s
382 -3.583153 16 H s 268 2.949986 11 N py
103 2.794662 4 C py 499 -2.735501 21 O s
17 2.691471 1 C pz 211 2.616659 9 N pz
266 -2.539440 11 N s 45 2.490482 2 C py
Vector 96 Occ=0.000000D+00 E= 1.247249D-01
MO Center= 5.4D-01, -1.3D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.347448 11 N py 470 5.065521 20 O s
353 4.318293 14 N s 499 -3.832011 21 O s
15 3.747451 1 C px 16 3.481889 1 C py
101 3.468506 4 C s 160 -3.267227 6 C px
266 -2.468229 11 N s 44 -2.359053 2 C px
Vector 97 Occ=0.000000D+00 E= 1.293279D-01
MO Center= -3.7D-01, 1.3D+00, -8.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.072520 9 N s 266 -8.981004 11 N s
17 -6.594845 1 C pz 382 -5.818772 16 H s
237 -5.079949 10 C s 162 5.002370 6 C pz
372 4.545292 15 H s 211 4.406542 9 N pz
46 4.366772 2 C pz 160 4.286544 6 C px
Vector 98 Occ=0.000000D+00 E= 1.341447D-01
MO Center= 2.0D-01, 6.0D-01, -4.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.918890 1 C py 101 16.780354 4 C s
160 -9.190356 6 C px 266 -9.097768 11 N s
237 -8.989487 10 C s 132 5.990437 5 C py
43 -5.314250 2 C s 208 -5.236311 9 N s
74 4.842306 3 C py 295 4.840791 12 N s
Vector 99 Occ=0.000000D+00 E= 1.356773D-01
MO Center= -9.8D-01, -7.0D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.841836 2 C px 101 7.907978 4 C s
16 7.691008 1 C py 15 -6.597556 1 C px
132 6.217976 5 C py 73 -6.168865 3 C px
567 -6.082281 24 O s 266 -5.365498 11 N s
103 -4.890647 4 C py 296 -4.736838 12 N px
Vector 100 Occ=0.000000D+00 E= 1.367337D-01
MO Center= -5.0D-01, 3.9D-01, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.357934 11 N s 16 -8.112256 1 C py
101 -7.803267 4 C s 208 -6.361632 9 N s
162 6.319295 6 C pz 133 -4.491925 5 C pz
17 -4.360041 1 C pz 392 -4.239338 17 H s
238 4.217037 10 C px 104 4.076558 4 C pz
Vector 101 Occ=0.000000D+00 E= 1.456906D-01
MO Center= -6.5D-01, 7.4D-01, -7.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.496751 1 C py 208 -12.161157 9 N s
101 11.200466 4 C s 160 -9.915602 6 C px
237 -8.927517 10 C s 353 8.922963 14 N s
74 5.687401 3 C py 162 5.448330 6 C pz
43 -5.383745 2 C s 15 5.288584 1 C px
Vector 102 Occ=0.000000D+00 E= 1.475505D-01
MO Center= -2.6D-01, -2.0D-01, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.443368 1 C py 101 10.409982 4 C s
44 9.069875 2 C px 15 -7.725466 1 C px
132 7.325510 5 C py 237 -6.747518 10 C s
102 5.745231 4 C px 160 5.608508 6 C px
159 -5.491471 6 C s 295 5.422932 12 N s
Vector 103 Occ=0.000000D+00 E= 1.542529D-01
MO Center= -2.4D-01, -3.3D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.152150 1 C px 44 -4.554728 2 C px
131 4.412009 5 C px 567 4.334389 24 O s
188 -4.200552 8 H s 160 -3.630716 6 C px
46 -3.567588 2 C pz 296 3.549820 12 N px
237 3.349020 10 C s 295 -3.318101 12 N s
Vector 104 Occ=0.000000D+00 E= 1.558417D-01
MO Center= 3.9D-01, 2.0D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.428145 14 N s 208 -7.607222 9 N s
266 7.588712 11 N s 237 -7.427086 10 C s
160 -6.711283 6 C px 499 -5.472577 21 O s
470 5.399240 20 O s 103 4.562942 4 C py
268 4.381592 11 N py 269 -3.970817 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.592312D-01
MO Center= 4.5D-01, 7.5D-01, -9.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.927922 2 C px 45 -6.569121 2 C py
353 -6.443085 14 N s 441 6.246757 19 O s
295 5.717616 12 N s 392 5.254711 17 H s
16 4.261956 1 C py 132 3.899378 5 C py
73 -3.690221 3 C px 74 3.681340 3 C py
Vector 106 Occ=0.000000D+00 E= 1.655475D-01
MO Center= -2.5D-01, 3.3D-01, -7.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.758042 1 C py 101 13.932047 4 C s
266 -10.802699 11 N s 74 8.196424 3 C py
295 -7.589092 12 N s 132 7.004967 5 C py
160 -6.262870 6 C px 237 -5.798615 10 C s
103 -4.628509 4 C py 441 -4.536345 19 O s
Vector 107 Occ=0.000000D+00 E= 1.723665D-01
MO Center= 7.4D-01, 1.4D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.065891 18 O s 208 -6.946377 9 N s
266 6.585579 11 N s 46 -5.921967 2 C pz
355 4.528154 14 N py 103 -4.373066 4 C py
237 -4.106760 10 C s 441 -4.084906 19 O s
538 -4.049365 23 O s 132 3.672860 5 C py
Vector 108 Occ=0.000000D+00 E= 1.756976D-01
MO Center= -7.2D-01, 4.2D-03, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.132285 6 C px 208 11.714194 9 N s
353 -9.883204 14 N s 17 -6.520024 1 C pz
266 -6.035637 11 N s 15 -4.907822 1 C px
412 4.024922 18 O s 211 3.926674 9 N pz
268 3.807147 11 N py 45 -3.697507 2 C py
Vector 109 Occ=0.000000D+00 E= 1.802792D-01
MO Center= -2.1D-01, -1.3D+00, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.736620 11 N s 103 -10.433327 4 C py
295 9.475842 12 N s 162 -7.213427 6 C pz
353 -7.066673 14 N s 45 -6.776956 2 C py
44 6.516823 2 C px 160 6.391357 6 C px
16 -5.842445 1 C py 17 5.809620 1 C pz
Vector 110 Occ=0.000000D+00 E= 1.824504D-01
MO Center= -4.9D-01, -4.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.698841 12 N s 16 14.851824 1 C py
44 13.146262 2 C px 101 12.832361 4 C s
46 -9.559591 2 C pz 266 -9.369552 11 N s
159 -7.801043 6 C s 538 -7.758825 23 O s
43 -7.486914 2 C s 45 -7.357468 2 C py
Vector 111 Occ=0.000000D+00 E= 1.862624D-01
MO Center= -4.5D-01, -8.5D-01, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.043587 12 N s 44 10.706411 2 C px
208 10.669180 9 N s 15 -9.139174 1 C px
160 7.954901 6 C px 17 -6.805251 1 C pz
16 -5.871337 1 C py 355 4.598299 14 N py
73 -4.354090 3 C px 237 -4.292548 10 C s
Vector 112 Occ=0.000000D+00 E= 1.869106D-01
MO Center= 1.5D-02, -7.8D-01, -3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.763668 14 N s 160 -11.327945 6 C px
162 9.047297 6 C pz 295 -8.492757 12 N s
161 -7.473516 6 C py 17 -6.685016 1 C pz
132 6.629212 5 C py 103 -6.411024 4 C py
44 -5.528901 2 C px 441 -5.397961 19 O s
Vector 113 Occ=0.000000D+00 E= 1.959824D-01
MO Center= -2.6D-01, 5.7D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.127680 10 C s 266 14.194227 11 N s
101 -13.502147 4 C s 16 -12.901639 1 C py
208 -10.635395 9 N s 160 7.667047 6 C px
162 -6.171781 6 C pz 132 -6.025299 5 C py
353 -5.582858 14 N s 268 -5.181876 11 N py
Vector 114 Occ=0.000000D+00 E= 2.089389D-01
MO Center= 1.0D+00, 2.1D-03, -8.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.737802 14 N s 266 10.426817 11 N s
160 -9.589974 6 C px 101 -8.543451 4 C s
16 -8.202611 1 C py 412 -7.006746 18 O s
355 -5.734607 14 N py 15 5.287109 1 C px
44 -4.826195 2 C px 72 -4.758350 3 C s
Vector 115 Occ=0.000000D+00 E= 2.097753D-01
MO Center= 1.9D-01, -1.7D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.780992 1 C py 101 15.298831 4 C s
295 -11.456154 12 N s 353 -9.228020 14 N s
237 -8.913770 10 C s 208 -8.459650 9 N s
132 6.721368 5 C py 72 6.045943 3 C s
266 -5.988207 11 N s 14 5.687754 1 C s
Vector 116 Occ=0.000000D+00 E= 2.145729D-01
MO Center= -1.2D-01, -3.5D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.173511 1 C py 101 12.763385 4 C s
44 7.616171 2 C px 266 -7.434998 11 N s
17 -7.314570 1 C pz 132 5.981980 5 C py
353 -5.973023 14 N s 295 5.625781 12 N s
162 4.969600 6 C pz 237 -4.609590 10 C s
Vector 117 Occ=0.000000D+00 E= 2.203234D-01
MO Center= 5.7D-01, -6.1D-01, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.683866 2 C px 295 8.241179 12 N s
46 -7.205827 2 C pz 17 7.152890 1 C pz
15 -5.955114 1 C px 188 -5.666489 8 H s
131 5.264023 5 C px 45 -4.695816 2 C py
237 4.579484 10 C s 159 -4.274454 6 C s
Vector 118 Occ=0.000000D+00 E= 2.232441D-01
MO Center= -1.7D-01, -3.9D-01, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.135607 1 C py 101 10.556821 4 C s
353 6.669479 14 N s 237 -6.475189 10 C s
44 6.286555 2 C px 74 6.032937 3 C py
538 -5.672517 23 O s 295 5.564601 12 N s
266 -5.435396 11 N s 160 -5.168116 6 C px
Vector 119 Occ=0.000000D+00 E= 2.284660D-01
MO Center= -3.1D-01, -6.2D-01, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.494797 1 C py 15 -11.032951 1 C px
44 9.315322 2 C px 160 9.334431 6 C px
101 8.963866 4 C s 17 -8.804050 1 C pz
266 -7.548620 11 N s 46 6.329700 2 C pz
159 -5.879148 6 C s 178 5.792855 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315422D-01
MO Center= -3.0D-01, 6.5D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.931947 14 N s 17 -9.467298 1 C pz
162 6.881436 6 C pz 266 -6.654177 11 N s
46 5.933282 2 C pz 160 -5.954092 6 C px
295 5.618514 12 N s 237 5.270955 10 C s
43 -5.102997 2 C s 161 -5.097271 6 C py
Vector 121 Occ=0.000000D+00 E= 2.402557D-01
MO Center= -9.6D-02, 1.8D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.324219 6 C px 16 -11.577600 1 C py
353 -9.224762 14 N s 101 -8.977056 4 C s
15 -8.736398 1 C px 131 -6.997642 5 C px
43 6.335870 2 C s 161 4.125190 6 C py
295 -3.861129 12 N s 44 3.798691 2 C px
Vector 122 Occ=0.000000D+00 E= 2.435374D-01
MO Center= -7.0D-01, -1.2D+00, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.956855 1 C py 237 -10.510263 10 C s
45 9.492925 2 C py 103 8.614425 4 C py
101 7.693549 4 C s 74 -5.206901 3 C py
208 -5.212023 9 N s 132 5.109755 5 C py
297 -5.120830 12 N py 239 3.063540 10 C py
Vector 123 Occ=0.000000D+00 E= 2.486080D-01
MO Center= -1.1D+00, 1.9D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.742945 1 C px 44 -8.352964 2 C px
296 5.184836 12 N px 160 -4.725818 6 C px
73 4.662255 3 C px 161 4.148779 6 C py
266 3.845509 11 N s 538 -3.803001 23 O s
567 3.809864 24 O s 101 -3.658040 4 C s
Vector 124 Occ=0.000000D+00 E= 2.513994D-01
MO Center= -5.1D-01, -3.0D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.771442 1 C py 101 11.233063 4 C s
17 -9.296983 1 C pz 162 8.466694 6 C pz
237 -8.096985 10 C s 295 7.908828 12 N s
44 7.226459 2 C px 74 6.862952 3 C py
297 6.866559 12 N py 45 -6.596626 2 C py
Vector 125 Occ=0.000000D+00 E= 2.584643D-01
MO Center= 6.2D-01, -2.3D-01, -8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.269775 10 C s 266 -12.980290 11 N s
132 7.654253 5 C py 17 5.553483 1 C pz
161 -5.083347 6 C py 159 -5.033183 6 C s
43 -4.846672 2 C s 188 4.556681 8 H s
210 -4.382906 9 N py 101 3.730884 4 C s
Vector 126 Occ=0.000000D+00 E= 2.602626D-01
MO Center= -1.6D-01, -8.8D-01, -7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.416259 1 C py 101 22.389082 4 C s
208 -18.253224 9 N s 160 -13.420421 6 C px
15 12.588570 1 C px 17 12.583786 1 C pz
74 11.908309 3 C py 131 11.698647 5 C px
132 9.513061 5 C py 46 -8.932549 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.628793D-01
MO Center= -3.4D-01, 1.9D-02, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.475967 1 C py 237 -18.635108 10 C s
101 18.279169 4 C s 266 -10.553136 11 N s
132 7.927331 5 C py 295 -7.588561 12 N s
17 6.827018 1 C pz 14 5.817105 1 C s
72 5.811691 3 C s 45 5.060470 2 C py
Vector 128 Occ=0.000000D+00 E= 2.706867D-01
MO Center= 7.8D-02, 4.3D-01, 3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.857478 9 N s 44 -9.183887 2 C px
16 -8.559112 1 C py 237 -7.725233 10 C s
15 6.772431 1 C px 46 6.568029 2 C pz
17 -6.374726 1 C pz 295 -6.087562 12 N s
266 -5.353235 11 N s 132 -5.255630 5 C py
Vector 129 Occ=0.000000D+00 E= 2.781161D-01
MO Center= 8.6D-02, -1.0D+00, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.150295 9 N s 266 -7.796636 11 N s
17 7.711008 1 C pz 15 7.270068 1 C px
353 -7.080503 14 N s 162 -6.673216 6 C pz
46 -6.141167 2 C pz 131 5.115488 5 C px
160 -4.893418 6 C px 499 4.770996 21 O s
Vector 130 Occ=0.000000D+00 E= 2.791570D-01
MO Center= -3.9D-01, -1.7D-01, -6.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 16.232575 1 C pz 46 -11.173276 2 C pz
162 -9.899661 6 C pz 237 -9.327048 10 C s
295 7.449838 12 N s 233 -6.119542 10 C s
211 -5.835413 9 N pz 161 5.506142 6 C py
75 4.931674 3 C pz 103 4.809984 4 C py
Vector 131 Occ=0.000000D+00 E= 2.841939D-01
MO Center= 1.4D-01, 1.3D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.701840 9 N s 16 -20.674450 1 C py
101 -17.371394 4 C s 353 15.171442 14 N s
15 -14.006395 1 C px 161 -12.077835 6 C py
355 7.768294 14 N py 103 -7.191004 4 C py
131 -6.875313 5 C px 441 -6.828622 19 O s
Vector 132 Occ=0.000000D+00 E= 2.909109D-01
MO Center= 4.5D-01, -3.3D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.247615 14 N s 161 -7.401187 6 C py
73 6.975788 3 C px 441 -6.654299 19 O s
44 -6.158291 2 C px 355 6.177006 14 N py
14 -5.616712 1 C s 237 5.611919 10 C s
268 -5.558045 11 N py 162 5.081703 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.938915D-01
MO Center= -2.8D-01, -1.6D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.321692 3 C px 131 10.729685 5 C px
15 9.062747 1 C px 353 -8.062561 14 N s
102 -7.565698 4 C px 266 6.379674 11 N s
188 -6.184466 8 H s 178 6.020686 7 H s
160 -5.770991 6 C px 44 -5.158723 2 C px
Vector 134 Occ=0.000000D+00 E= 2.970272D-01
MO Center= -1.1D+00, -4.5D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.186118 12 N s 16 9.521378 1 C py
266 -9.148697 11 N s 101 8.751757 4 C s
43 -8.218600 2 C s 15 7.049349 1 C px
132 6.825212 5 C py 74 5.732713 3 C py
46 -5.158852 2 C pz 45 -4.977413 2 C py
Vector 135 Occ=0.000000D+00 E= 2.976144D-01
MO Center= -2.2D-01, -5.8D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.514084 1 C py 208 -15.567874 9 N s
101 11.481172 4 C s 160 -10.423267 6 C px
131 9.747432 5 C px 15 7.338229 1 C px
324 5.945086 13 O s 103 5.660143 4 C py
237 -5.424580 10 C s 162 4.591038 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.021796D-01
MO Center= 7.3D-01, -5.1D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.187991 14 N s 15 -6.981874 1 C px
355 -5.615207 14 N py 412 -5.130137 18 O s
44 5.048922 2 C px 160 4.898056 6 C px
208 -4.588620 9 N s 266 4.378524 11 N s
10 3.973365 1 C s 354 -3.833702 14 N px
Vector 137 Occ=0.000000D+00 E= 3.131059D-01
MO Center= -1.6D-01, 8.7D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.141444 11 N s 208 -16.613045 9 N s
295 -10.428873 12 N s 15 -10.374319 1 C px
237 9.783767 10 C s 44 7.429467 2 C px
101 -7.093804 4 C s 73 -6.409743 3 C px
296 -5.777222 12 N px 269 -5.425845 11 N pz
Vector 138 Occ=0.000000D+00 E= 3.135000D-01
MO Center= 7.2D-01, 5.0D-01, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.845167 14 N s 16 4.037648 1 C py
295 -4.054238 12 N s 161 -3.984222 6 C py
209 -3.860215 9 N px 45 -3.824345 2 C py
132 3.776623 5 C py 267 3.751814 11 N px
159 -3.574076 6 C s 101 3.470142 4 C s
Vector 139 Occ=0.000000D+00 E= 3.147229D-01
MO Center= -4.3D-01, -6.9D-01, -1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.994464 1 C py 208 -14.640845 9 N s
101 11.652284 4 C s 15 9.267446 1 C px
160 -9.053556 6 C px 296 8.478594 12 N px
43 -7.916289 2 C s 74 7.575351 3 C py
295 7.545939 12 N s 324 -7.112045 13 O s
Vector 140 Occ=0.000000D+00 E= 3.174026D-01
MO Center= 4.3D-01, 1.3D-01, -4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.393638 6 C py 210 7.232777 9 N py
132 -6.315631 5 C py 266 -6.003409 11 N s
208 -5.253634 9 N s 354 -5.126105 14 N px
209 -3.799544 9 N px 46 -3.762174 2 C pz
17 3.545694 1 C pz 73 3.419061 3 C px
Vector 141 Occ=0.000000D+00 E= 3.208789D-01
MO Center= -6.6D-02, 3.3D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.715310 9 N s 266 -15.573787 11 N s
44 10.146043 2 C px 15 -8.778141 1 C px
160 8.178219 6 C px 17 -7.473550 1 C pz
269 7.480713 11 N pz 45 -7.281923 2 C py
295 6.689534 12 N s 237 5.453118 10 C s
Vector 142 Occ=0.000000D+00 E= 3.258301D-01
MO Center= 4.6D-01, 7.9D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.862561 11 N s 208 -18.144172 9 N s
211 -11.379151 9 N pz 161 -8.957164 6 C py
268 -8.558276 11 N py 269 -8.050495 11 N pz
101 -7.885297 4 C s 103 -5.912183 4 C py
297 -5.094466 12 N py 14 -4.922317 1 C s
Vector 143 Occ=0.000000D+00 E= 3.334057D-01
MO Center= 1.5D-02, 1.2D+00, 7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.206545 11 N s 101 -8.568820 4 C s
211 -7.980747 9 N pz 295 6.382752 12 N s
16 -6.199299 1 C py 210 -5.931622 9 N py
237 -5.579389 10 C s 17 5.286125 1 C pz
132 -4.581492 5 C py 45 -4.392652 2 C py
Vector 144 Occ=0.000000D+00 E= 3.356263D-01
MO Center= -4.7D-01, 2.4D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 15.641903 9 N py 237 -14.214472 10 C s
101 12.855441 4 C s 266 -10.094763 11 N s
16 9.517113 1 C py 160 -8.917711 6 C px
44 8.583694 2 C px 353 8.573960 14 N s
208 -7.733340 9 N s 10 7.163156 1 C s
Vector 145 Occ=0.000000D+00 E= 3.403436D-01
MO Center= -3.5D-01, -5.1D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -6.309875 3 C py 160 6.311479 6 C px
295 6.154496 12 N s 131 -4.520544 5 C px
441 -4.531472 19 O s 268 4.410105 11 N py
353 4.351982 14 N s 15 -4.261346 1 C px
266 -4.265515 11 N s 103 4.142940 4 C py
Vector 146 Occ=0.000000D+00 E= 3.483470D-01
MO Center= 3.6D-01, -1.9D-01, 1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 41.031463 11 N s 16 -36.547519 1 C py
101 -35.701256 4 C s 160 13.770802 6 C px
14 -10.662475 1 C s 159 10.494737 6 C s
43 10.052260 2 C s 211 -9.879778 9 N pz
237 9.327554 10 C s 132 -9.139342 5 C py
Vector 147 Occ=0.000000D+00 E= 3.497779D-01
MO Center= 1.8D-01, -5.6D-01, -7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.502295 10 C s 208 9.878371 9 N s
353 -9.173520 14 N s 266 -9.000822 11 N s
15 7.698695 1 C px 441 7.638991 19 O s
355 -7.220099 14 N py 44 -6.728886 2 C px
16 -6.618313 1 C py 324 -6.401869 13 O s
Vector 148 Occ=0.000000D+00 E= 3.569810D-01
MO Center= 8.7D-01, -1.9D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.903931 6 C px 16 -8.798383 1 C py
15 -8.545587 1 C px 355 6.510869 14 N py
354 -5.676183 14 N px 43 5.519291 2 C s
101 -5.136109 4 C s 131 -4.909946 5 C px
441 -4.894381 19 O s 324 -4.421922 13 O s
Vector 149 Occ=0.000000D+00 E= 3.596286D-01
MO Center= -1.3D+00, -2.6D-01, -3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.898126 11 N s 16 17.400991 1 C py
208 -16.057217 9 N s 44 14.656515 2 C px
353 12.497272 14 N s 45 -11.285071 2 C py
159 -10.301783 6 C s 15 -6.908583 1 C px
74 6.765304 3 C py 211 -6.250471 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.648774D-01
MO Center= 1.9D-01, 9.5D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.918323 11 N s 208 -19.609452 9 N s
211 -12.420454 9 N pz 295 10.236753 12 N s
101 -10.085451 4 C s 268 -9.812601 11 N py
15 7.516236 1 C px 160 -7.219546 6 C px
16 -6.791445 1 C py 470 -5.648195 20 O s
Vector 151 Occ=0.000000D+00 E= 3.677439D-01
MO Center= -2.9D-01, 8.7D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.157097 11 N s 208 -11.201998 9 N s
353 8.685468 14 N s 237 -8.293943 10 C s
160 -8.164415 6 C px 210 -7.554087 9 N py
161 -7.064509 6 C py 295 7.050576 12 N s
297 7.015681 12 N py 211 -6.264195 9 N pz
Vector 152 Occ=0.000000D+00 E= 3.696609D-01
MO Center= 5.4D-01, -2.9D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.693629 1 C py 266 -18.867814 11 N s
101 17.561788 4 C s 103 16.298093 4 C py
45 14.353757 2 C py 161 12.584283 6 C py
295 -10.875676 12 N s 14 9.138160 1 C s
237 -8.659415 10 C s 74 -8.359232 3 C py
Vector 153 Occ=0.000000D+00 E= 3.770573D-01
MO Center= -3.2D-01, -4.9D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.596770 2 C py 295 -9.953170 12 N s
103 9.385285 4 C py 208 -8.333031 9 N s
16 8.163452 1 C py 17 7.516764 1 C pz
74 -7.091824 3 C py 44 -5.894558 2 C px
441 5.285575 19 O s 268 5.236734 11 N py
Vector 154 Occ=0.000000D+00 E= 3.848503D-01
MO Center= 4.9D-02, 1.0D+00, 7.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.681182 9 N s 16 -23.457829 1 C py
101 -22.329036 4 C s 266 17.395766 11 N s
103 -14.564584 4 C py 45 -10.931827 2 C py
499 -9.689661 21 O s 161 -9.201366 6 C py
353 8.733546 14 N s 72 -8.481011 3 C s
Vector 155 Occ=0.000000D+00 E= 3.876538D-01
MO Center= 2.4D-01, 6.3D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 51.424831 11 N s 101 -40.883856 4 C s
16 -36.139049 1 C py 237 20.321312 10 C s
211 -16.367582 9 N pz 268 -13.852927 11 N py
132 -13.455811 5 C py 14 -13.152486 1 C s
44 -13.117938 2 C px 72 -12.094937 3 C s
Vector 156 Occ=0.000000D+00 E= 3.956119D-01
MO Center= -8.2D-01, 1.1D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 27.715856 12 N s 101 24.760351 4 C s
16 24.379112 1 C py 160 -17.220967 6 C px
266 -15.170749 11 N s 43 -13.539834 2 C s
567 -12.336629 24 O s 353 11.714783 14 N s
237 -10.041284 10 C s 15 9.701898 1 C px
Vector 157 Occ=0.000000D+00 E= 4.030797D-01
MO Center= 4.4D-01, 5.5D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.939552 1 C py 208 -18.393118 9 N s
101 16.088714 4 C s 353 -15.081664 14 N s
15 13.541258 1 C px 160 -13.007975 6 C px
470 -9.475682 20 O s 268 -8.031872 11 N py
131 7.652506 5 C px 132 6.668004 5 C py
Vector 158 Occ=0.000000D+00 E= 4.062913D-01
MO Center= 2.2D-01, 5.9D-01, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 23.188573 14 N s 16 20.634057 1 C py
208 -19.809366 9 N s 44 16.396591 2 C px
101 14.818031 4 C s 17 12.371222 1 C pz
159 -9.705935 6 C s 160 -9.421803 6 C px
46 -9.368547 2 C pz 132 9.113331 5 C py
Vector 159 Occ=0.000000D+00 E= 4.144884D-01
MO Center= 5.9D-02, 5.7D-01, 3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.750921 12 N s 160 20.346848 6 C px
353 -16.569608 14 N s 208 15.498459 9 N s
101 -14.838048 4 C s 15 -14.740296 1 C px
44 14.258070 2 C px 16 -13.687116 1 C py
296 -10.359127 12 N px 567 -10.040668 24 O s
Vector 160 Occ=0.000000D+00 E= 4.166301D-01
MO Center= 3.5D-01, 2.3D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 31.689829 9 N s 16 -24.633117 1 C py
353 20.808045 14 N s 101 -17.366732 4 C s
266 -12.824115 11 N s 237 11.294690 10 C s
295 11.249528 12 N s 269 10.085269 11 N pz
412 -7.752237 18 O s 72 -7.411884 3 C s
Vector 161 Occ=0.000000D+00 E= 4.276434D-01
MO Center= -1.6D-01, 5.5D-02, 5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.128591 11 N s 353 -14.889333 14 N s
101 -12.022229 4 C s 211 -12.007560 9 N pz
160 10.636523 6 C px 16 -10.569842 1 C py
17 10.084952 1 C pz 295 8.666797 12 N s
208 -8.540831 9 N s 210 8.580611 9 N py
Vector 162 Occ=0.000000D+00 E= 4.386563D-01
MO Center= -3.4D-01, 2.4D-02, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.771117 6 C px 15 -9.778086 1 C px
266 -9.792625 11 N s 44 7.767907 2 C px
237 7.614320 10 C s 162 -6.316795 6 C pz
210 -5.956728 9 N py 208 5.917850 9 N s
68 -5.812188 3 C s 470 5.746354 20 O s
Vector 163 Occ=0.000000D+00 E= 4.450780D-01
MO Center= 1.5D-01, 4.0D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 12.731061 20 O s 237 -9.865991 10 C s
266 8.790228 11 N s 499 -8.473036 21 O s
16 -7.868565 1 C py 101 -7.389001 4 C s
155 6.663573 6 C s 268 6.118971 11 N py
39 6.056353 2 C s 160 5.500678 6 C px
Vector 164 Occ=0.000000D+00 E= 4.483039D-01
MO Center= -1.2D-01, -5.6D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.078979 11 N s 101 -15.251373 4 C s
44 -13.410049 2 C px 470 -11.550204 20 O s
74 -10.209269 3 C py 16 -9.963227 1 C py
17 -9.989305 1 C pz 46 9.358888 2 C pz
353 8.643744 14 N s 160 -8.553928 6 C px
Vector 165 Occ=0.000000D+00 E= 4.582122D-01
MO Center= -3.1D-01, -5.7D-01, 9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.728813 1 C py 101 15.577272 4 C s
208 -11.741178 9 N s 538 -7.869337 23 O s
237 -6.317407 10 C s 74 6.172918 3 C py
441 6.070545 19 O s 72 5.501910 3 C s
132 4.855348 5 C py 324 -4.600560 13 O s
Vector 166 Occ=0.000000D+00 E= 4.635491D-01
MO Center= -7.1D-02, -6.3D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 18.095921 12 N s 266 12.473856 11 N s
441 -11.154827 19 O s 353 10.314172 14 N s
538 -9.678331 23 O s 10 -8.879862 1 C s
68 -8.026440 3 C s 499 -7.773582 21 O s
45 -7.056933 2 C py 355 7.079780 14 N py
Vector 167 Occ=0.000000D+00 E= 4.667737D-01
MO Center= -1.2D+00, -1.5D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 16.139590 23 O s 295 -11.362917 12 N s
567 -8.971505 24 O s 297 -8.085015 12 N py
44 -7.423557 2 C px 45 7.371477 2 C py
160 -7.402786 6 C px 298 -7.070057 12 N pz
15 6.170968 1 C px 39 -4.791177 2 C s
Vector 168 Occ=0.000000D+00 E= 4.745872D-01
MO Center= 2.6D-01, 1.9D-01, -8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.341966 9 N py 353 12.669457 14 N s
441 -11.354877 19 O s 538 10.320265 23 O s
16 9.548353 1 C py 160 -9.490584 6 C px
101 9.330935 4 C s 266 -8.635251 11 N s
295 -8.674285 12 N s 39 7.441675 2 C s
Vector 169 Occ=0.000000D+00 E= 4.798551D-01
MO Center= -1.5D-01, -6.2D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.730320 19 O s 567 -12.558349 24 O s
44 10.359492 2 C px 16 10.273458 1 C py
295 9.954019 12 N s 297 -9.014111 12 N py
412 -8.920881 18 O s 68 -8.670871 3 C s
208 -8.176521 9 N s 538 7.703979 23 O s
Vector 170 Occ=0.000000D+00 E= 4.840206D-01
MO Center= 3.2D-01, -3.3D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.464750 11 N s 412 -15.279528 18 O s
160 -13.936691 6 C px 353 12.025618 14 N s
15 10.566919 1 C px 470 -10.614927 20 O s
567 10.465414 24 O s 44 -9.914101 2 C px
354 8.663766 14 N px 355 -8.360275 14 N py
Vector 171 Occ=0.000000D+00 E= 4.937764D-01
MO Center= -3.1D-01, 6.4D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.314187 11 N s 16 -23.192923 1 C py
101 -21.555101 4 C s 499 -17.026232 21 O s
268 11.653882 11 N py 470 10.443644 20 O s
538 10.275511 23 O s 237 9.212096 10 C s
155 -8.702089 6 C s 210 -8.670282 9 N py
Vector 172 Occ=0.000000D+00 E= 5.009825D-01
MO Center= -5.5D-01, -1.7D-02, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 13.100482 24 O s 295 -11.969083 12 N s
499 -9.278451 21 O s 44 -9.129634 2 C px
237 8.198195 10 C s 266 7.694307 11 N s
101 -7.556280 4 C s 16 -7.137392 1 C py
296 7.027615 12 N px 470 6.869332 20 O s
center of mass
--------------
x = -0.05830325 y = -0.02972085 z = 0.03166948
moments of inertia (a.u.)
------------------
4049.586427264381 -169.164086397804 541.493558974092
-169.164086397804 3681.715220033050 -528.161377964497
541.493558974092 -528.161377964497 6172.701283175877
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.224482 4.536695 4.536695 -9.297873
1 0 1 0 -2.201118 1.687595 1.687595 -5.576308
1 0 0 1 -1.577965 -0.372229 -0.372229 -0.833506
2 2 0 0 -88.963247 -780.341750 -780.341750 1471.720254
2 1 1 0 -5.456261 -41.172454 -41.172454 76.888648
2 1 0 1 0.736499 136.203533 136.203533 -271.670568
2 0 2 0 -67.810664 -900.798050 -900.798050 1733.785436
2 0 1 1 -3.735979 -128.617092 -128.617092 253.498206
2 0 0 2 -79.308790 -241.192820 -241.192820 403.076850
Line search:
step= 1.00 grad=-1.7D-05 hess= 3.9D-06 energy= -1015.931693 mode=downhill
new step= 2.19 predicted energy= -1015.931698
--------
Step 19
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07933791 0.06419315 -0.17859458
2 C 6.0000 -1.28286276 -0.59863056 0.10764859
3 C 6.0000 -1.42063696 -1.97206036 0.03290089
4 C 6.0000 -0.31781354 -2.75444617 -0.29314396
5 C 6.0000 0.89791088 -2.14266708 -0.57807956
6 C 6.0000 0.98657015 -0.76229747 -0.54345013
7 H 1.0000 -2.37490709 -2.43154196 0.23452248
8 H 1.0000 1.77776177 -2.71888847 -0.82599956
9 N 7.0000 0.06999091 1.46731440 -0.10385613
10 C 6.0000 -0.42757902 2.39702422 -1.11103526
11 N 7.0000 0.50528020 1.98940888 1.09940528
12 N 7.0000 -2.49601672 0.15339679 0.51465772
13 O 8.0000 -0.49527046 -4.09714387 -0.32161319
14 N 7.0000 2.29528119 -0.18420680 -0.92465088
15 H 1.0000 -1.24803317 2.99155654 -0.71550796
16 H 1.0000 -0.76646220 1.80565903 -1.95634213
17 H 1.0000 0.37422573 3.05314060 -1.43975079
18 O 8.0000 3.29061066 -0.77847452 -0.54255863
19 O 8.0000 2.28801870 0.81713337 -1.62288271
20 O 8.0000 0.86841697 1.18371911 1.94941156
21 O 8.0000 0.50653966 3.20569357 1.19347914
22 H 1.0000 0.32720317 -4.54800507 -0.53481280
23 O 8.0000 -2.34452696 1.19204019 1.13634537
24 O 8.0000 -3.57246318 -0.33712113 0.20384360
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.2685205770
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.1091495253 -5.6563626457 -1.0456263838
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.32519E-07
Largest S eigenvalue : 6.01988E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.33D-07 5.32D-07 5.62D-07 2.05D-06 4.12D-06 6.02D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 7317.4
Time prior to 1st pass: 7317.4
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9315391577 -2.44D+03 1.42D-04 1.05D-03 7342.5
d= 0,ls=0.0,diis 2 -1015.9316889127 -1.50D-04 2.34D-05 3.40D-05 7364.2
d= 0,ls=0.0,diis 3 -1015.9316770039 1.19D-05 1.79D-05 1.69D-04 7385.9
d= 0,ls=0.0,diis 4 -1015.9316926397 -1.56D-05 3.91D-06 3.48D-06 7407.6
d= 0,ls=0.0,diis 5 -1015.9316927391 -9.94D-08 2.12D-06 2.39D-06 7429.3
Total DFT energy = -1015.931692739053
One electron energy = -4216.694661685084
Coulomb energy = 1904.360273594291
Exchange-Corr. energy = -127.865825225278
Nuclear repulsion energy = 1424.268520577017
Numeric. integr. density = 131.999944991229
Total iterative time = 111.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023647D+01
MO Center= -4.3D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452891 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274436D+00
MO Center= 2.4D+00, -5.7D-02, -9.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.382395 14 N s 404 0.260944 18 O s
433 0.260971 19 O s 349 0.171058 14 N s
408 0.151189 18 O s 437 0.151418 19 O s
Vector 20 Occ=2.000000D+00 E=-1.273278D+00
MO Center= -2.5D+00, 2.9D-01, 5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.382517 12 N s 530 0.262907 23 O s
559 0.258283 24 O s 291 0.165737 12 N s
534 0.154958 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262116D+00
MO Center= 5.3D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401411 11 N s 491 0.250156 21 O s
462 0.239377 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129678D+00
MO Center= -3.4D-01, -3.9D+00, -3.5D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505030 13 O s 320 0.349487 13 O s
312 -0.171478 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101786D+00
MO Center= 2.5D+00, -5.5D-02, -1.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.353914 18 O s 433 0.354211 19 O s
408 -0.242408 18 O s 437 0.242800 19 O s
347 0.155954 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100601D+00
MO Center= -2.7D+00, 3.1D-01, 5.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.354754 24 O s 530 -0.351348 23 O s
534 -0.248056 23 O s 563 0.246735 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080314D+00
MO Center= 6.1D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350814 21 O s 462 -0.347316 20 O s
466 -0.256437 20 O s 495 0.253897 21 O s
260 0.203132 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016047D+00
MO Center= 9.8D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401478 9 N s 204 0.245521 9 N s
6 0.178272 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415968D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220453 6 C s 35 0.213608 2 C s
122 0.184914 5 C s 64 0.180069 3 C s
200 -0.155038 9 N s
Vector 28 Occ=2.000000D+00 E=-8.766605D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262875 2 C s 151 -0.256345 6 C s
64 0.164333 3 C s 353 0.165137 14 N s
295 -0.161449 12 N s 122 -0.156818 5 C s
Vector 29 Occ=2.000000D+00 E=-8.350515D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278676 4 C s 6 -0.180186 1 C s
122 0.171924 5 C s 64 0.170971 3 C s
Vector 30 Occ=2.000000D+00 E=-7.740158D-01
MO Center= -4.6D-03, 1.1D+00, -6.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.210921 10 C s 258 -0.198885 11 N s
6 0.164603 1 C s 203 -0.150951 9 N pz
Vector 31 Occ=2.000000D+00 E=-7.705442D-01
MO Center= -2.5D-01, 9.5D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.300735 10 C s 6 -0.198839 1 C s
10 -0.156937 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563012D-01
MO Center= 4.4D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280495 5 C s 64 -0.260826 3 C s
345 -0.161065 14 N s
Vector 33 Occ=2.000000D+00 E=-6.991294D-01
MO Center= -4.4D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217828 4 C s 318 0.156456 13 O py
Vector 34 Occ=2.000000D+00 E=-6.493970D-01
MO Center= -2.3D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.147652 12 N s 8 -0.142468 1 C py
151 0.138203 6 C s
Vector 35 Occ=2.000000D+00 E=-6.388614D-01
MO Center= 1.9D-01, -2.8D-01, -3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218457 14 N s 408 -0.170005 18 O s
404 -0.165617 18 O s 437 -0.165420 19 O s
433 -0.159859 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186718D-01
MO Center= 6.0D-02, -9.6D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154343 19 O s
Vector 37 Occ=2.000000D+00 E=-5.976756D-01
MO Center= -3.5D-01, -3.5D-01, -7.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.230995 9 N s 534 -0.174857 23 O s
266 -0.152773 11 N s 530 -0.151586 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867307D-01
MO Center= 5.9D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.291662 9 N s 466 -0.258188 20 O s
462 -0.238279 20 O s 258 0.233467 11 N s
495 -0.227612 21 O s 491 -0.204294 21 O s
266 -0.187321 11 N s 262 0.156007 11 N s
Vector 39 Occ=2.000000D+00 E=-5.801579D-01
MO Center= -2.0D-03, 7.1D-03, 1.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.201416 9 N s 353 0.164747 14 N s
290 0.156074 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.732435D-01
MO Center= -8.1D-01, -3.2D-01, 3.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.208807 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.670360D-01
MO Center= 2.2D-01, 1.3D+00, 7.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.269357 11 N px 255 0.177556 11 N px
263 0.165461 11 N px
Vector 42 Occ=2.000000D+00 E=-5.636618D-01
MO Center= 1.7D+00, -1.2D-01, -6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.242920 14 N pz 435 0.168178 19 O py
437 0.163072 19 O s 344 0.159847 14 N pz
408 -0.160350 18 O s
Vector 43 Occ=2.000000D+00 E=-5.585060D-01
MO Center= -1.9D+00, -6.9D-01, 1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237361 24 O s 559 0.199915 24 O s
288 0.180030 12 N px 560 -0.169220 24 O px
Vector 44 Occ=2.000000D+00 E=-5.549657D-01
MO Center= -7.4D-02, 1.6D+00, 2.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178963 21 O s 491 0.150620 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492737D-01
MO Center= 9.8D-01, -9.4D-02, -4.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202235 14 N py 437 -0.190493 19 O s
408 0.163435 18 O s
Vector 46 Occ=2.000000D+00 E=-5.314593D-01
MO Center= 7.8D-02, -3.7D-01, 5.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.160314 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158703D-01
MO Center= -2.2D-01, 5.8D-01, 6.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171264 20 O s 495 -0.166989 21 O s
260 0.156512 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870980D-01
MO Center= -5.7D-01, -3.7D-01, -1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.156002 3 C py
Vector 49 Occ=2.000000D+00 E=-4.803216D-01
MO Center= -3.1D-01, -2.5D+00, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.232372 13 O pz 101 -0.220079 4 C s
16 -0.212147 1 C py 96 0.201194 4 C pz
323 0.201884 13 O pz 266 0.195094 11 N s
315 0.158337 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.718640D-01
MO Center= -4.8D-02, -9.5D-01, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.137710 3 C px 230 0.135334 10 C px
186 0.129660 8 H s
Vector 51 Occ=2.000000D+00 E=-4.574164D-01
MO Center= -3.3D-01, 1.2D+00, -6.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.195604 10 C px 370 -0.166038 15 H s
Vector 52 Occ=2.000000D+00 E=-4.450697D-01
MO Center= -3.3D-01, 1.8D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223156 10 C py 380 -0.217104 16 H s
266 0.183372 11 N s 227 0.159677 10 C py
235 0.151029 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360508D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255669 13 O px 320 -0.221270 13 O s
321 0.200691 13 O px 313 0.179179 13 O px
94 -0.168724 4 C px 98 -0.161501 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148819D-01
MO Center= -2.0D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.250735 11 N s 319 -0.225606 13 O pz
101 -0.202201 4 C s 323 -0.200931 13 O pz
16 -0.185418 1 C py 9 0.160678 1 C pz
154 0.155941 6 C pz 315 -0.154067 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.610526D-01
MO Center= -2.6D-03, -6.0D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.194234 18 O py 410 0.176309 18 O py
561 0.176450 24 O py 565 0.161059 24 O py
405 0.150909 18 O px
Vector 56 Occ=2.000000D+00 E=-3.567440D-01
MO Center= 2.0D+00, 1.9D-01, -8.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.319942 1 C py 101 0.238513 4 C s
436 0.239358 19 O pz 440 0.220843 19 O pz
407 -0.218958 18 O pz 160 -0.206917 6 C px
411 -0.195070 18 O pz 155 -0.167813 6 C s
208 -0.166496 9 N s 432 0.165182 19 O pz
Vector 57 Occ=2.000000D+00 E=-3.558900D-01
MO Center= -1.8D+00, 5.2D-01, 4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.225035 23 O pz 537 0.209758 23 O pz
531 -0.208277 23 O px 535 -0.196079 23 O px
529 0.155947 23 O pz 562 -0.154972 24 O pz
39 0.153081 2 C s
Vector 58 Occ=2.000000D+00 E=-3.527934D-01
MO Center= -1.4D+00, 3.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.227963 12 N s 562 0.205374 24 O pz
44 0.203322 2 C px 566 0.189672 24 O pz
434 0.174330 19 O px 45 -0.170728 2 C py
438 0.161529 19 O px 531 -0.159236 23 O px
533 -0.156418 23 O pz 353 0.150548 14 N s
Vector 59 Occ=2.000000D+00 E=-3.502935D-01
MO Center= 1.1D+00, 2.1D-01, -6.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.233400 19 O px 438 0.217376 19 O px
160 -0.176689 6 C px 430 0.163472 19 O px
407 -0.155890 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.443804D-01
MO Center= 4.9D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.409646 9 N s 494 0.276714 21 O pz
498 0.251818 21 O pz 16 -0.234600 1 C py
465 0.209835 20 O pz 101 -0.196016 4 C s
490 0.194071 21 O pz 469 0.181235 20 O pz
461 0.150426 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362410D-01
MO Center= -4.7D-01, -6.6D-02, -6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.220066 24 O py 565 0.198662 24 O py
531 0.179900 23 O px 406 -0.174334 18 O py
535 0.168165 23 O px 410 -0.155036 18 O py
557 0.153169 24 O py
Vector 62 Occ=2.000000D+00 E=-3.280570D-01
MO Center= 4.5D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.280676 20 O px 492 0.281468 21 O px
467 -0.254667 20 O px 496 0.254782 21 O px
459 -0.193258 20 O px 488 0.193689 21 O px
101 0.175101 4 C s 16 0.164251 1 C py
208 -0.160089 9 N s
Vector 63 Occ=2.000000D+00 E=-3.204014D-01
MO Center= 9.6D-02, -6.2D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.162017 9 N s 434 0.162341 19 O px
438 0.156200 19 O px 38 0.153555 2 C pz
266 -0.152266 11 N s 125 -0.151418 5 C pz
Vector 64 Occ=2.000000D+00 E=-3.178254D-01
MO Center= 3.8D-01, 7.3D-01, 9.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.236268 20 O py 468 0.210952 20 O py
494 -0.207622 21 O pz 266 -0.204646 11 N s
10 0.195439 1 C s 498 -0.195175 21 O pz
460 0.165926 20 O py 469 0.160274 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.979293D-01
MO Center= 9.2D-02, 1.2D+00, 7.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.296282 9 N px 205 0.290574 9 N px
197 0.199527 9 N px 11 -0.159371 1 C px
Vector 66 Occ=2.000000D+00 E=-2.913290D-01
MO Center= 3.5D-02, -2.7D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.172495 1 C pz 319 0.164722 13 O pz
323 0.157935 13 O pz
Vector 67 Occ=0.000000D+00 E=-1.327369D-01
MO Center= -9.2D-01, -5.1D-01, 5.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.272414 1 C py 294 -0.220397 12 N pz
101 0.215957 4 C s 266 -0.210157 11 N s
290 -0.195079 12 N pz 129 -0.193894 5 C pz
71 0.181965 3 C pz 537 0.177420 23 O pz
566 0.171467 24 O pz 133 -0.167803 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.251619D-01
MO Center= 7.6D-01, -1.1D-01, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.241606 14 N pz 16 -0.236989 1 C py
13 -0.223288 1 C pz 101 -0.224107 4 C s
348 0.210848 14 N pz 266 0.203795 11 N s
411 -0.189246 18 O pz 440 -0.177151 19 O pz
351 0.167533 14 N py 407 -0.166950 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.617934D-02
MO Center= 4.9D-01, 1.3D+00, 8.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.466319 14 N s 263 0.381013 11 N px
259 0.322382 11 N px 496 -0.232986 21 O px
17 0.228521 1 C pz 467 -0.225747 20 O px
255 0.216063 11 N px 492 -0.199426 21 O px
463 -0.186382 20 O px 160 -0.183280 6 C px
Vector 70 Occ=0.000000D+00 E=-6.044918D-02
MO Center= 2.8D-01, -4.3D-01, -4.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.352032 1 C py 100 -0.319689 4 C pz
17 -0.313294 1 C pz 160 -0.304695 6 C px
162 0.266485 6 C pz 266 0.252065 11 N s
208 -0.248773 9 N s 237 -0.232638 10 C s
96 -0.222594 4 C pz 13 -0.220150 1 C pz
Vector 71 Occ=0.000000D+00 E=-5.555167D-02
MO Center= -5.9D-01, -8.4D-01, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.473437 6 C pz 133 -0.469054 5 C pz
42 -0.343203 2 C pz 46 -0.337952 2 C pz
129 -0.270937 5 C pz 158 0.256124 6 C pz
353 0.242076 14 N s 38 -0.225270 2 C pz
294 0.217346 12 N pz 75 0.214683 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.056122D-02
MO Center= 9.2D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.224271 8 H s 518 1.072086 22 H s
131 -0.878322 5 C px 101 -0.657655 4 C s
517 0.625590 22 H s 160 0.555381 6 C px
103 0.507875 4 C py 295 -0.486095 12 N s
44 -0.453622 2 C px 97 -0.426311 4 C s
Vector 73 Occ=0.000000D+00 E=-1.247372D-02
MO Center= -1.0D+00, 5.1D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.223005 10 C s 382 -2.247855 16 H s
208 -1.356746 9 N s 178 -1.320267 7 H s
233 1.126086 10 C s 353 1.110162 14 N s
73 -1.062874 3 C px 160 -0.849351 6 C px
44 0.826175 2 C px 74 -0.725009 3 C py
Vector 74 Occ=0.000000D+00 E= 2.156446D-03
MO Center= 7.2D-01, -1.8D+00, -9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.463043 8 H s 131 -2.710694 5 C px
73 -2.315472 3 C px 178 -2.309894 7 H s
16 -2.296379 1 C py 101 -1.840303 4 C s
237 -1.655091 10 C s 208 1.618895 9 N s
15 -1.526028 1 C px 160 1.435532 6 C px
Vector 75 Occ=0.000000D+00 E= 5.936488D-03
MO Center= -2.4D+00, -2.0D+00, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.132971 7 H s 73 2.949124 3 C px
44 -1.594702 2 C px 15 1.548777 1 C px
72 -1.501955 3 C s 131 1.203816 5 C px
160 -1.118905 6 C px 101 -1.056453 4 C s
382 -1.058975 16 H s 74 1.037958 3 C py
Vector 76 Occ=0.000000D+00 E= 1.103556D-02
MO Center= 3.1D-01, 3.0D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.798815 10 C s 188 3.381348 8 H s
160 2.811140 6 C px 131 -2.752977 5 C px
353 -1.617678 14 N s 15 -1.487029 1 C px
392 -1.469157 17 H s 295 -1.450349 12 N s
372 -1.391013 15 H s 103 -1.374561 4 C py
Vector 77 Occ=0.000000D+00 E= 2.711881D-02
MO Center= 1.3D-01, 7.9D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.189636 16 H s 295 2.890498 12 N s
208 -2.139187 9 N s 17 2.012563 1 C pz
392 -1.870265 17 H s 160 -1.621352 6 C px
46 -1.498693 2 C pz 211 -1.344034 9 N pz
269 -1.341930 11 N pz 372 -1.324674 15 H s
Vector 78 Occ=0.000000D+00 E= 3.295704D-02
MO Center= -3.0D-01, 1.2D-01, -9.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.497763 2 C px 160 3.038341 6 C px
295 2.679173 12 N s 353 -2.504664 14 N s
392 2.385572 17 H s 45 -1.898732 2 C py
178 1.588377 7 H s 372 -1.569655 15 H s
188 -1.549618 8 H s 15 -1.120086 1 C px
Vector 79 Occ=0.000000D+00 E= 3.794190D-02
MO Center= -6.3D-01, 3.5D-01, -5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.679279 15 H s 162 1.771830 6 C pz
392 -1.629310 17 H s 16 1.542942 1 C py
133 -1.467468 5 C pz 101 1.291666 4 C s
382 -1.235504 16 H s 45 1.133226 2 C py
295 -1.123889 12 N s 46 1.024892 2 C pz
Vector 80 Occ=0.000000D+00 E= 4.951170D-02
MO Center= -3.7D-01, 1.1D-01, -6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.865228 10 C s 103 3.728241 4 C py
44 -3.016874 2 C px 132 -2.589642 5 C py
101 -2.482593 4 C s 188 -2.093568 8 H s
518 2.060441 22 H s 372 -2.025462 15 H s
15 2.012100 1 C px 16 -1.979173 1 C py
Vector 81 Occ=0.000000D+00 E= 5.696798D-02
MO Center= 4.3D-01, -2.7D+00, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.691034 6 C px 132 2.647891 5 C py
518 2.372749 22 H s 103 2.334196 4 C py
15 -2.138818 1 C px 188 2.105471 8 H s
178 2.037660 7 H s 372 1.979061 15 H s
324 1.921402 13 O s 159 -1.874373 6 C s
Vector 82 Occ=0.000000D+00 E= 6.042901D-02
MO Center= 2.2D-01, -4.7D-01, -9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.356940 6 C px 16 -3.644768 1 C py
237 3.401960 10 C s 208 3.220197 9 N s
353 -3.177593 14 N s 188 -2.964995 8 H s
15 -2.605096 1 C px 392 -2.534645 17 H s
162 -2.247678 6 C pz 178 -2.080373 7 H s
Vector 83 Occ=0.000000D+00 E= 6.788898D-02
MO Center= -8.4D-01, -1.3D+00, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 3.836351 11 N s 295 3.780194 12 N s
16 -3.696019 1 C py 237 3.223265 10 C s
101 -3.176959 4 C s 103 -3.017537 4 C py
44 2.877524 2 C px 45 -2.442872 2 C py
46 -2.413269 2 C pz 162 -2.381327 6 C pz
Vector 84 Occ=0.000000D+00 E= 6.998481D-02
MO Center= -6.0D-04, -7.3D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.735718 1 C py 295 -2.575382 12 N s
372 -2.211189 15 H s 46 2.007278 2 C pz
353 1.903043 14 N s 101 1.869532 4 C s
162 1.836411 6 C pz 382 1.825482 16 H s
266 1.693265 11 N s 75 -1.652549 3 C pz
Vector 85 Occ=0.000000D+00 E= 7.532216D-02
MO Center= -9.8D-03, -1.0D+00, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.713833 5 C py 188 3.315128 8 H s
295 -2.856683 12 N s 392 2.373019 17 H s
382 -2.313975 16 H s 44 -2.292188 2 C px
16 2.260291 1 C py 161 -2.191228 6 C py
101 2.121087 4 C s 208 -2.092262 9 N s
Vector 86 Occ=0.000000D+00 E= 8.210377D-02
MO Center= -4.7D-02, -2.2D-01, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.829616 1 C py 160 -4.567522 6 C px
208 -3.464337 9 N s 101 3.203866 4 C s
73 -2.398158 3 C px 103 2.399978 4 C py
178 -2.338842 7 H s 132 2.305255 5 C py
353 2.284394 14 N s 162 1.972378 6 C pz
Vector 87 Occ=0.000000D+00 E= 8.754830D-02
MO Center= 1.4D-01, -7.8D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 6.907020 10 C s 16 -4.968398 1 C py
101 -4.103944 4 C s 208 -2.933263 9 N s
295 2.507765 12 N s 104 2.298727 4 C pz
266 2.239802 11 N s 239 -1.999424 10 C py
17 1.928592 1 C pz 162 -1.883013 6 C pz
Vector 88 Occ=0.000000D+00 E= 8.925447D-02
MO Center= -9.7D-01, -1.3D+00, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.683577 10 C s 353 5.315655 14 N s
295 -4.251999 12 N s 160 -3.300053 6 C px
208 -3.233080 9 N s 567 2.758394 24 O s
131 2.728253 5 C px 162 2.665529 6 C pz
133 -2.499963 5 C pz 103 -2.447700 4 C py
Vector 89 Occ=0.000000D+00 E= 9.498269D-02
MO Center= 3.0D-01, -9.2D-01, -6.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.410469 1 C py 101 7.372906 4 C s
188 -6.989069 8 H s 208 -6.873578 9 N s
266 -6.355641 11 N s 103 6.104651 4 C py
353 -5.793024 14 N s 131 5.454787 5 C px
44 4.353634 2 C px 161 3.594134 6 C py
Vector 90 Occ=0.000000D+00 E= 9.757405D-02
MO Center= -6.2D-01, -5.6D-01, -8.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.958263 10 C s 15 -6.903632 1 C px
16 -5.836616 1 C py 73 -5.042278 3 C px
160 4.985480 6 C px 131 -4.910192 5 C px
178 -4.616355 7 H s 101 -4.494390 4 C s
74 -4.144549 3 C py 44 3.895762 2 C px
Vector 91 Occ=0.000000D+00 E= 1.036103D-01
MO Center= -1.1D-01, -1.1D+00, -6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.493043 3 C px 131 6.462201 5 C px
178 5.369838 7 H s 188 -4.929631 8 H s
102 -3.509606 4 C px 160 -3.344309 6 C px
74 2.979021 3 C py 353 2.931941 14 N s
15 2.547703 1 C px 44 -2.311389 2 C px
Vector 92 Occ=0.000000D+00 E= 1.067586D-01
MO Center= 4.1D-01, -1.6D-01, -6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.994013 18 O s 295 4.852542 12 N s
353 -3.622253 14 N s 266 3.111237 11 N s
470 -2.581869 20 O s 354 -2.545730 14 N px
355 2.260923 14 N py 268 -1.975683 11 N py
46 -1.956961 2 C pz 131 1.817262 5 C px
Vector 93 Occ=0.000000D+00 E= 1.107996D-01
MO Center= -1.0D+00, 2.1D-01, -6.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.164628 10 C s 16 6.665722 1 C py
101 5.616276 4 C s 266 -5.062912 11 N s
74 4.774308 3 C py 178 4.776745 7 H s
211 4.241613 9 N pz 73 3.987749 3 C px
103 -3.089655 4 C py 372 -2.897771 15 H s
Vector 94 Occ=0.000000D+00 E= 1.147032D-01
MO Center= -4.7D-01, -7.8D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.381131 10 C s 101 -6.734780 4 C s
131 -6.245302 5 C px 160 6.096432 6 C px
208 -5.381079 9 N s 266 5.236640 11 N s
178 5.064789 7 H s 188 5.033975 8 H s
14 -4.718102 1 C s 72 -3.409780 3 C s
Vector 95 Occ=0.000000D+00 E= 1.168432D-01
MO Center= -2.3D-01, 4.5D-01, -5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.646204 10 C s 295 -4.314849 12 N s
382 -3.560498 16 H s 268 2.988971 11 N py
103 2.807580 4 C py 499 -2.763477 21 O s
17 2.737748 1 C pz 211 2.626414 9 N pz
266 -2.561736 11 N s 45 2.493360 2 C py
Vector 96 Occ=0.000000D+00 E= 1.247514D-01
MO Center= 5.4D-01, -1.2D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.349768 11 N py 470 5.046608 20 O s
353 4.298935 14 N s 499 -3.837069 21 O s
15 3.665198 1 C px 16 3.518560 1 C py
101 3.524771 4 C s 160 -3.221413 6 C px
266 -2.562309 11 N s 44 -2.283243 2 C px
Vector 97 Occ=0.000000D+00 E= 1.292979D-01
MO Center= -3.6D-01, 1.3D+00, -8.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.978110 9 N s 266 -9.142646 11 N s
17 -6.622041 1 C pz 382 -5.826710 16 H s
237 -5.215687 10 C s 162 5.053916 6 C pz
372 4.540685 15 H s 211 4.456329 9 N pz
46 4.424421 2 C pz 160 4.137150 6 C px
Vector 98 Occ=0.000000D+00 E= 1.341003D-01
MO Center= 1.7D-01, 5.6D-01, -4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.010415 1 C py 101 16.826247 4 C s
160 -9.247210 6 C px 266 -8.921333 11 N s
237 -8.867650 10 C s 132 6.045569 5 C py
208 -5.497433 9 N s 43 -5.294858 2 C s
295 4.946157 12 N s 74 4.881474 3 C py
Vector 99 Occ=0.000000D+00 E= 1.356204D-01
MO Center= -9.7D-01, -7.0D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.727255 2 C px 101 7.466886 4 C s
16 7.283027 1 C py 15 -6.577378 1 C px
73 -6.107077 3 C px 132 6.060998 5 C py
567 -6.065038 24 O s 103 -4.917515 4 C py
266 -4.919717 11 N s 296 -4.720479 12 N px
Vector 100 Occ=0.000000D+00 E= 1.367385D-01
MO Center= -4.9D-01, 4.1D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.608969 11 N s 16 -8.568644 1 C py
101 -8.219589 4 C s 162 6.269999 6 C pz
208 -6.280707 9 N s 133 -4.485600 5 C pz
17 -4.390773 1 C pz 238 4.140233 10 C px
392 -4.150939 17 H s 104 4.104053 4 C pz
Vector 101 Occ=0.000000D+00 E= 1.457005D-01
MO Center= -6.6D-01, 7.6D-01, -6.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.306705 1 C py 208 -12.153945 9 N s
101 10.977578 4 C s 160 -9.965616 6 C px
353 8.932788 14 N s 237 -8.862195 10 C s
74 5.653441 3 C py 15 5.494902 1 C px
43 -5.331234 2 C s 162 5.318630 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.475918D-01
MO Center= -2.5D-01, -2.2D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.300648 1 C py 101 10.323543 4 C s
44 9.180993 2 C px 15 -7.868859 1 C px
132 7.334780 5 C py 237 -6.752690 10 C s
102 5.796813 4 C px 160 5.770920 6 C px
295 5.523252 12 N s 159 -5.458804 6 C s
Vector 103 Occ=0.000000D+00 E= 1.541822D-01
MO Center= -2.3D-01, -3.3D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.951603 1 C px 44 -4.410663 2 C px
567 4.365082 24 O s 131 4.319432 5 C px
188 -4.208821 8 H s 46 -3.725592 2 C pz
296 3.538893 12 N px 160 -3.354394 6 C px
237 3.360893 10 C s 295 -3.304879 12 N s
Vector 104 Occ=0.000000D+00 E= 1.557926D-01
MO Center= 3.9D-01, 2.2D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.390966 14 N s 208 -7.745548 9 N s
266 7.753034 11 N s 237 -7.395508 10 C s
160 -6.585905 6 C px 499 -5.486727 21 O s
470 5.422950 20 O s 103 4.592113 4 C py
268 4.396002 11 N py 269 -4.011329 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.591755D-01
MO Center= 4.4D-01, 7.5D-01, -9.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.915119 2 C px 45 -6.614316 2 C py
353 -6.280757 14 N s 441 6.197820 19 O s
295 5.759129 12 N s 392 5.258577 17 H s
16 4.189133 1 C py 132 3.852187 5 C py
73 -3.709516 3 C px 74 3.676741 3 C py
Vector 106 Occ=0.000000D+00 E= 1.656614D-01
MO Center= -2.5D-01, 3.3D-01, -8.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.697347 1 C py 101 13.851026 4 C s
266 -10.762740 11 N s 74 8.167839 3 C py
295 -7.563865 12 N s 132 7.024641 5 C py
160 -6.162190 6 C px 237 -5.851545 10 C s
103 -4.664290 4 C py 441 -4.526520 19 O s
Vector 107 Occ=0.000000D+00 E= 1.723227D-01
MO Center= 7.2D-01, 1.5D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.287224 9 N s 412 -6.956342 18 O s
266 -6.756455 11 N s 46 5.966495 2 C pz
355 -4.523339 14 N py 103 4.328133 4 C py
441 4.096048 19 O s 237 4.025440 10 C s
538 3.926962 23 O s 132 -3.672177 5 C py
Vector 108 Occ=0.000000D+00 E= 1.756404D-01
MO Center= -7.2D-01, 4.3D-04, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.136671 6 C px 208 11.424610 9 N s
353 -9.952906 14 N s 17 -6.311669 1 C pz
266 -5.727470 11 N s 15 -4.897810 1 C px
412 4.169529 18 O s 211 3.799548 9 N pz
268 3.805028 11 N py 45 -3.768246 2 C py
Vector 109 Occ=0.000000D+00 E= 1.802929D-01
MO Center= -2.0D-01, -1.3D+00, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.824758 11 N s 103 -10.460797 4 C py
295 8.958720 12 N s 353 -7.106215 14 N s
162 -7.058885 6 C pz 45 -6.615020 2 C py
160 6.316030 6 C px 44 6.238604 2 C px
16 -5.836633 1 C py 17 5.604630 1 C pz
Vector 110 Occ=0.000000D+00 E= 1.825537D-01
MO Center= -5.0D-01, -4.6D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 22.261722 12 N s 16 14.607079 1 C py
44 13.510364 2 C px 101 12.599335 4 C s
46 -9.793953 2 C pz 266 -8.999665 11 N s
159 -7.781275 6 C s 538 -7.811376 23 O s
45 -7.495705 2 C py 43 -7.393283 2 C s
Vector 111 Occ=0.000000D+00 E= 1.861874D-01
MO Center= -4.3D-01, -8.3D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.100362 12 N s 208 10.775840 9 N s
44 10.073709 2 C px 15 -8.951000 1 C px
17 -7.355793 1 C pz 160 7.268743 6 C px
16 -6.223873 1 C py 355 4.844694 14 N py
162 4.803816 6 C pz 73 -4.304225 3 C px
Vector 112 Occ=0.000000D+00 E= 1.868276D-01
MO Center= 9.8D-03, -8.0D-01, -3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.782612 14 N s 160 -11.802896 6 C px
295 -8.975483 12 N s 162 8.644376 6 C pz
161 -7.341685 6 C py 132 6.722067 5 C py
103 -6.364497 4 C py 17 -6.003837 1 C pz
44 -5.942791 2 C px 74 5.592287 3 C py
Vector 113 Occ=0.000000D+00 E= 1.960411D-01
MO Center= -2.5D-01, 5.8D-01, -4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.181112 10 C s 266 14.376287 11 N s
101 -13.635822 4 C s 16 -13.084946 1 C py
208 -10.671738 9 N s 160 7.743936 6 C px
162 -6.290928 6 C pz 132 -6.071014 5 C py
353 -5.671890 14 N s 268 -5.258522 11 N py
Vector 114 Occ=0.000000D+00 E= 2.089401D-01
MO Center= 9.4D-01, 1.7D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.268764 14 N s 266 9.379169 11 N s
160 -9.329839 6 C px 412 -6.800126 18 O s
101 -6.095703 4 C s 355 -5.682743 14 N py
16 -5.434448 1 C py 15 5.147206 1 C px
44 -4.778255 2 C px 72 -3.808266 3 C s
Vector 115 Occ=0.000000D+00 E= 2.097132D-01
MO Center= 2.7D-01, -2.0D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.864101 1 C py 101 16.409867 4 C s
295 -11.342779 12 N s 353 -11.199941 14 N s
237 -9.366908 10 C s 208 -8.108122 9 N s
266 -7.591875 11 N s 132 7.157504 5 C py
72 6.698414 3 C s 268 6.209515 11 N py
Vector 116 Occ=0.000000D+00 E= 2.145850D-01
MO Center= -1.0D-01, -3.5D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.325000 1 C py 101 12.897812 4 C s
266 -7.707064 11 N s 44 7.655311 2 C px
17 -7.527869 1 C pz 132 6.006454 5 C py
353 -5.834271 14 N s 295 5.762002 12 N s
162 5.120742 6 C pz 237 -4.826766 10 C s
Vector 117 Occ=0.000000D+00 E= 2.202114D-01
MO Center= 4.9D-01, -6.4D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.396921 2 C px 295 7.894266 12 N s
17 7.043143 1 C pz 46 -6.942361 2 C pz
15 -6.116070 1 C px 188 -5.657511 8 H s
131 5.040001 5 C px 237 4.961018 10 C s
45 -4.547680 2 C py 161 -4.206973 6 C py
Vector 118 Occ=0.000000D+00 E= 2.231700D-01
MO Center= -1.0D-01, -3.7D-01, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.250272 1 C py 101 10.601940 4 C s
353 6.886151 14 N s 44 6.827184 2 C px
74 6.114925 3 C py 237 -6.135873 10 C s
295 6.040915 12 N s 538 -5.663546 23 O s
266 -5.521123 11 N s 160 -5.026394 6 C px
Vector 119 Occ=0.000000D+00 E= 2.283635D-01
MO Center= -3.0D-01, -6.1D-01, 6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.355756 1 C py 15 -10.913752 1 C px
44 9.255743 2 C px 160 9.229489 6 C px
101 8.817553 4 C s 17 -8.722864 1 C pz
266 -7.531353 11 N s 46 6.250470 2 C pz
159 -5.880208 6 C s 178 5.779564 7 H s
Vector 120 Occ=0.000000D+00 E= 2.314511D-01
MO Center= -3.1D-01, 6.5D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.983542 14 N s 17 -9.371178 1 C pz
162 6.795162 6 C pz 266 -6.611540 11 N s
160 -5.986997 6 C px 46 5.937649 2 C pz
295 5.456246 12 N s 237 5.212174 10 C s
43 -5.085017 2 C s 161 -5.108629 6 C py
Vector 121 Occ=0.000000D+00 E= 2.401170D-01
MO Center= -1.1D-01, 1.7D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.297656 6 C px 16 -11.135687 1 C py
353 -9.257633 14 N s 15 -8.879042 1 C px
101 -8.618560 4 C s 131 -6.943617 5 C px
43 6.237280 2 C s 161 4.077162 6 C py
44 3.909202 2 C px 295 -3.826679 12 N s
Vector 122 Occ=0.000000D+00 E= 2.435473D-01
MO Center= -7.1D-01, -1.2D+00, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.145301 1 C py 237 -10.542941 10 C s
45 9.589861 2 C py 103 8.770357 4 C py
101 7.812481 4 C s 74 -5.211889 3 C py
297 -5.201122 12 N py 208 -5.165534 9 N s
132 5.110823 5 C py 239 3.152635 10 C py
Vector 123 Occ=0.000000D+00 E= 2.485585D-01
MO Center= -1.1D+00, 1.8D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.713344 1 C px 44 -8.473254 2 C px
296 5.114491 12 N px 73 4.885065 3 C px
160 -4.480117 6 C px 161 4.281159 6 C py
101 -4.067806 4 C s 266 3.999719 11 N s
567 3.751951 24 O s 538 -3.690649 23 O s
Vector 124 Occ=0.000000D+00 E= 2.513186D-01
MO Center= -5.0D-01, -2.5D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.601632 1 C py 101 10.948513 4 C s
17 -9.546959 1 C pz 162 8.616717 6 C pz
237 -8.563702 10 C s 295 7.807167 12 N s
44 6.898654 2 C px 297 6.870543 12 N py
74 6.643663 3 C py 45 -6.377884 2 C py
Vector 125 Occ=0.000000D+00 E= 2.586277D-01
MO Center= 6.0D-01, -3.2D-01, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.543001 11 N s 237 -12.513980 10 C s
132 -8.323634 5 C py 17 -6.011270 1 C pz
16 -5.339090 1 C py 159 5.320960 6 C s
43 5.267479 2 C s 101 -5.263497 4 C s
161 4.971533 6 C py 188 -4.502593 8 H s
Vector 126 Occ=0.000000D+00 E= 2.602847D-01
MO Center= -1.6D-01, -8.8D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.447648 1 C py 101 21.443645 4 C s
208 -18.322386 9 N s 160 -13.231687 6 C px
15 12.710243 1 C px 17 12.099827 1 C pz
131 11.857178 5 C px 74 11.717902 3 C py
46 -8.923028 2 C pz 132 8.822106 5 C py
Vector 127 Occ=0.000000D+00 E= 2.628349D-01
MO Center= -3.3D-01, 4.9D-02, -1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.320109 1 C py 101 19.002548 4 C s
237 -18.924932 10 C s 266 -10.643804 11 N s
132 8.171867 5 C py 17 7.469365 1 C pz
295 -7.264145 12 N s 14 6.005227 1 C s
72 6.023306 3 C s 45 4.883453 2 C py
Vector 128 Occ=0.000000D+00 E= 2.707614D-01
MO Center= 8.8D-02, 4.1D-01, -5.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.809488 9 N s 44 -9.072335 2 C px
16 -8.234295 1 C py 237 -8.013639 10 C s
15 6.974010 1 C px 46 6.186035 2 C pz
295 -5.848847 12 N s 17 -5.813102 1 C pz
266 -5.705321 11 N s 132 -5.324956 5 C py
Vector 129 Occ=0.000000D+00 E= 2.782381D-01
MO Center= 7.4D-02, -1.0D+00, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.746035 9 N s 266 -8.194398 11 N s
17 7.807018 1 C pz 15 7.686139 1 C px
353 -7.464780 14 N s 162 -6.688521 6 C pz
46 -6.282400 2 C pz 131 5.182777 5 C px
160 -5.010554 6 C px 499 4.841305 21 O s
Vector 130 Occ=0.000000D+00 E= 2.790084D-01
MO Center= -3.8D-01, -1.9D-01, 3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 16.271809 1 C pz 46 -11.342973 2 C pz
162 -9.841123 6 C pz 237 -9.214130 10 C s
295 7.848909 12 N s 161 6.062687 6 C py
211 -5.703833 9 N pz 233 -5.695407 10 C s
103 5.250429 4 C py 75 4.952371 3 C pz
Vector 131 Occ=0.000000D+00 E= 2.840932D-01
MO Center= 9.1D-02, 1.7D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.157779 9 N s 16 -20.563742 1 C py
101 -17.169427 4 C s 353 14.916794 14 N s
15 -13.653194 1 C px 161 -11.820959 6 C py
355 7.661575 14 N py 103 -6.983155 4 C py
441 -6.666833 19 O s 131 -6.443315 5 C px
Vector 132 Occ=0.000000D+00 E= 2.907500D-01
MO Center= 4.5D-01, -2.9D-01, -3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.231987 14 N s 161 -7.450744 6 C py
73 6.804651 3 C px 441 -6.654755 19 O s
355 6.241391 14 N py 44 -5.961822 2 C px
237 5.727449 10 C s 14 -5.676039 1 C s
268 -5.562850 11 N py 162 5.020267 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.940219D-01
MO Center= -2.9D-01, -1.7D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.441122 3 C px 131 10.922521 5 C px
15 9.262722 1 C px 353 -8.000886 14 N s
102 -7.599997 4 C px 266 6.290496 11 N s
188 -6.241849 8 H s 178 6.130092 7 H s
160 -5.963734 6 C px 44 -5.205514 2 C px
Vector 134 Occ=0.000000D+00 E= 2.970688D-01
MO Center= -1.1D+00, -5.1D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.320283 12 N s 16 10.865083 1 C py
101 9.576785 4 C s 266 -8.761077 11 N s
43 -8.523297 2 C s 15 7.491191 1 C px
132 7.011672 5 C py 74 5.858379 3 C py
296 4.993981 12 N px 46 -4.756346 2 C pz
Vector 135 Occ=0.000000D+00 E= 2.975667D-01
MO Center= -2.0D-01, -5.5D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.474665 1 C py 208 -14.856628 9 N s
101 10.565811 4 C s 160 -10.367540 6 C px
131 9.813415 5 C px 15 7.107020 1 C px
103 5.788800 4 C py 324 5.803986 13 O s
237 -4.900951 10 C s 130 4.438781 5 C s
Vector 136 Occ=0.000000D+00 E= 3.023490D-01
MO Center= 7.7D-01, -5.4D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.191400 14 N s 15 -6.546293 1 C px
355 -5.674007 14 N py 412 -5.209981 18 O s
208 -5.036505 9 N s 44 4.875163 2 C px
266 4.659200 11 N s 160 4.423310 6 C px
10 3.985720 1 C s 354 -3.745567 14 N px
Vector 137 Occ=0.000000D+00 E= 3.128719D-01
MO Center= -1.2D-01, 8.8D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.427567 11 N s 208 -16.496896 9 N s
15 -10.370194 1 C px 295 -10.350571 12 N s
237 9.854533 10 C s 44 7.350944 2 C px
101 -7.278721 4 C s 73 -6.435601 3 C px
296 -5.652243 12 N px 269 -5.457348 11 N pz
Vector 138 Occ=0.000000D+00 E= 3.136007D-01
MO Center= 5.6D-01, 4.4D-01, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.658205 14 N s 295 -5.316505 12 N s
296 -3.956324 12 N px 39 3.901329 2 C s
15 -3.872805 1 C px 209 -3.658641 9 N px
267 3.650461 11 N px 161 -3.256709 6 C py
210 -3.101712 9 N py 45 -2.989320 2 C py
Vector 139 Occ=0.000000D+00 E= 3.146684D-01
MO Center= -3.2D-01, -6.6D-01, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.369178 1 C py 208 -14.325776 9 N s
101 12.062943 4 C s 160 -9.109978 6 C px
15 8.740389 1 C px 43 -8.126496 2 C s
74 7.941428 3 C py 296 7.976783 12 N px
324 -7.111692 13 O s 353 7.095238 14 N s
Vector 140 Occ=0.000000D+00 E= 3.174965D-01
MO Center= 4.6D-01, 1.5D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.521129 6 C py 210 7.310813 9 N py
132 -6.442165 5 C py 266 -5.936571 11 N s
208 -5.305631 9 N s 354 -5.188125 14 N px
46 -3.763130 2 C pz 209 -3.713117 9 N px
160 3.554224 6 C px 17 3.523391 1 C pz
Vector 141 Occ=0.000000D+00 E= 3.210546D-01
MO Center= -7.1D-02, 3.4D-01, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.102749 9 N s 266 -16.302957 11 N s
44 10.268635 2 C px 15 -8.846687 1 C px
160 8.042511 6 C px 269 7.584055 11 N pz
17 -7.483557 1 C pz 45 -7.168668 2 C py
295 6.657301 12 N s 211 5.575628 9 N pz
Vector 142 Occ=0.000000D+00 E= 3.257523D-01
MO Center= 4.9D-01, 7.8D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.319303 11 N s 208 -17.788827 9 N s
211 -11.226696 9 N pz 161 -8.858680 6 C py
268 -8.571785 11 N py 269 -7.963762 11 N pz
101 -7.677770 4 C s 103 -5.923811 4 C py
297 -5.118597 12 N py 14 -4.837599 1 C s
Vector 143 Occ=0.000000D+00 E= 3.332705D-01
MO Center= 3.8D-02, 1.3D+00, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.221427 11 N s 101 -8.459912 4 C s
211 -7.910236 9 N pz 295 6.719169 12 N s
16 -6.403829 1 C py 237 -6.256045 10 C s
210 -4.991801 9 N py 17 4.817066 1 C pz
132 -4.275434 5 C py 45 -4.186085 2 C py
Vector 144 Occ=0.000000D+00 E= 3.356719D-01
MO Center= -5.1D-01, 1.8D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 15.889466 9 N py 237 -13.872409 10 C s
101 13.543261 4 C s 266 -11.488032 11 N s
16 10.063178 1 C py 160 -9.159191 6 C px
353 8.631011 14 N s 44 8.570544 2 C px
208 -7.546258 9 N s 45 7.409687 2 C py
Vector 145 Occ=0.000000D+00 E= 3.401266D-01
MO Center= -3.5D-01, -4.9D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.747222 6 C px 295 6.406925 12 N s
74 -6.200145 3 C py 131 -4.713979 5 C px
441 -4.564653 19 O s 268 4.333561 11 N py
15 -4.297616 1 C px 353 4.168590 14 N s
354 -3.867864 14 N px 103 3.839519 4 C py
Vector 146 Occ=0.000000D+00 E= 3.481761D-01
MO Center= 2.6D-01, -2.2D-01, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.679301 11 N s 16 -37.119352 1 C py
101 -35.874260 4 C s 160 13.298676 6 C px
159 10.779140 6 C s 14 -10.605121 1 C s
43 10.050292 2 C s 237 10.047436 10 C s
211 -9.718196 9 N pz 132 -9.142405 5 C py
Vector 147 Occ=0.000000D+00 E= 3.495928D-01
MO Center= 2.7D-01, -5.5D-01, -1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.903668 11 N s 237 -10.748952 10 C s
208 -9.993992 9 N s 353 9.051430 14 N s
15 -7.864281 1 C px 441 -7.885898 19 O s
355 7.401810 14 N py 324 6.565981 13 O s
44 6.247274 2 C px 354 -6.203348 14 N px
Vector 148 Occ=0.000000D+00 E= 3.567367D-01
MO Center= 8.3D-01, -2.1D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.729579 6 C px 15 -8.623300 1 C px
16 -7.618650 1 C py 355 6.279584 14 N py
354 -5.673972 14 N px 43 5.234897 2 C s
131 -4.800598 5 C px 441 -4.794421 19 O s
324 -4.496004 13 O s 44 4.420817 2 C px
Vector 149 Occ=0.000000D+00 E= 3.596720D-01
MO Center= -1.3D+00, -2.3D-01, -3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.763390 11 N s 16 17.384423 1 C py
208 -15.811675 9 N s 44 14.785867 2 C px
353 12.633143 14 N s 45 -11.420194 2 C py
159 -10.404189 6 C s 15 -7.000909 1 C px
74 6.796199 3 C py 43 -6.111125 2 C s
Vector 150 Occ=0.000000D+00 E= 3.651692D-01
MO Center= 1.2D-01, 9.7D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 29.778929 11 N s 208 -20.367820 9 N s
211 -12.755108 9 N pz 295 10.707012 12 N s
101 -9.596381 4 C s 268 -9.552992 11 N py
160 -7.890125 6 C px 15 7.491065 1 C px
16 -5.993732 1 C py 470 -5.627863 20 O s
Vector 151 Occ=0.000000D+00 E= 3.679501D-01
MO Center= -2.1D-01, 8.6D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.895970 11 N s 208 -10.418307 9 N s
353 8.780593 14 N s 237 -8.093096 10 C s
160 -7.719487 6 C px 210 -7.565578 9 N py
161 -6.850717 6 C py 297 6.614870 12 N py
295 6.278434 12 N s 268 5.815897 11 N py
Vector 152 Occ=0.000000D+00 E= 3.697920D-01
MO Center= 5.6D-01, -3.2D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.741589 1 C py 266 -18.167624 11 N s
101 17.237279 4 C s 103 16.303783 4 C py
45 14.015887 2 C py 161 12.467894 6 C py
295 -10.628773 12 N s 14 8.917037 1 C s
237 -8.371996 10 C s 74 -8.285950 3 C py
Vector 153 Occ=0.000000D+00 E= 3.770947D-01
MO Center= -3.1D-01, -4.6D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.769143 2 C py 295 -10.550536 12 N s
103 9.463761 4 C py 16 8.089821 1 C py
208 -7.754540 9 N s 17 7.450273 1 C pz
74 -7.176619 3 C py 44 -6.093397 2 C px
268 5.451950 11 N py 441 5.353964 19 O s
Vector 154 Occ=0.000000D+00 E= 3.847320D-01
MO Center= 2.2D-02, 1.0D+00, 7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.151506 9 N s 16 -25.051103 1 C py
101 -23.726172 4 C s 266 18.269827 11 N s
103 -14.605333 4 C py 45 -11.075818 2 C py
499 -9.631143 21 O s 161 -9.223831 6 C py
72 -8.861250 3 C s 353 8.726539 14 N s
Vector 155 Occ=0.000000D+00 E= 3.876675D-01
MO Center= 2.2D-01, 6.4D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 51.051140 11 N s 101 -40.856391 4 C s
16 -36.293317 1 C py 237 20.533780 10 C s
211 -16.467832 9 N pz 268 -13.849957 11 N py
132 -13.638245 5 C py 14 -13.154591 1 C s
44 -13.013276 2 C px 72 -11.999324 3 C s
Vector 156 Occ=0.000000D+00 E= 3.957382D-01
MO Center= -8.0D-01, 1.1D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 27.626888 12 N s 101 23.619587 4 C s
16 23.381648 1 C py 160 -17.067912 6 C px
266 -14.008340 11 N s 43 -13.325074 2 C s
567 -12.183899 24 O s 353 11.598760 14 N s
15 9.962089 1 C px 237 -9.742953 10 C s
Vector 157 Occ=0.000000D+00 E= 4.029403D-01
MO Center= 4.4D-01, 5.7D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.101939 1 C py 208 -18.124250 9 N s
353 -15.465829 14 N s 101 15.193280 4 C s
15 13.861253 1 C px 160 -12.850928 6 C px
470 -9.639526 20 O s 268 -7.980677 11 N py
131 7.318161 5 C px 441 6.647582 19 O s
Vector 158 Occ=0.000000D+00 E= 4.065792D-01
MO Center= 2.4D-01, 5.8D-01, 5.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 22.892477 14 N s 16 21.481981 1 C py
208 -20.485551 9 N s 44 16.175789 2 C px
101 15.484393 4 C s 17 12.258374 1 C pz
160 -9.915571 6 C px 159 -9.673141 6 C s
132 9.355419 5 C py 46 -9.295025 2 C pz
Vector 159 Occ=0.000000D+00 E= 4.144407D-01
MO Center= -4.0D-02, 5.5D-01, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 22.578283 12 N s 160 19.938224 6 C px
208 17.970873 9 N s 101 -15.673731 4 C s
16 -15.103711 1 C py 15 -14.933364 1 C px
353 -14.438408 14 N s 44 14.207841 2 C px
296 -10.168592 12 N px 567 -9.984000 24 O s
Vector 160 Occ=0.000000D+00 E= 4.164191D-01
MO Center= 4.6D-01, 2.2D-01, 7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 29.797467 9 N s 16 -22.338229 1 C py
353 21.957368 14 N s 101 -15.008165 4 C s
266 -14.303305 11 N s 237 10.219767 10 C s
269 9.476566 11 N pz 295 9.081460 12 N s
412 -8.550672 18 O s 210 7.413810 9 N py
Vector 161 Occ=0.000000D+00 E= 4.278414D-01
MO Center= -1.6D-01, 8.2D-02, 5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.468610 11 N s 353 -14.794193 14 N s
101 -12.312680 4 C s 211 -12.181431 9 N pz
16 -10.848156 1 C py 160 10.635923 6 C px
17 9.948999 1 C pz 295 9.002152 12 N s
210 8.829635 9 N py 441 8.474086 19 O s
Vector 162 Occ=0.000000D+00 E= 4.386333D-01
MO Center= -3.2D-01, 4.7D-02, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.850006 6 C px 266 -9.866918 11 N s
15 -9.799424 1 C px 44 7.905933 2 C px
237 7.286201 10 C s 162 -6.435781 6 C pz
470 5.987621 20 O s 210 -5.900841 9 N py
356 5.739327 14 N pz 68 -5.710094 3 C s
Vector 163 Occ=0.000000D+00 E= 4.449498D-01
MO Center= 1.5D-01, 3.7D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 12.906234 20 O s 237 -10.000785 10 C s
499 -8.218562 21 O s 266 7.998902 11 N s
16 -7.586290 1 C py 101 -6.953240 4 C s
155 6.473273 6 C s 268 6.180992 11 N py
39 5.935191 2 C s 160 5.454991 6 C px
Vector 164 Occ=0.000000D+00 E= 4.481973D-01
MO Center= -1.1D-01, -9.5D-02, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.139475 11 N s 101 -15.505721 4 C s
44 -13.431403 2 C px 470 -11.167460 20 O s
74 -10.424714 3 C py 16 -10.316806 1 C py
17 -9.914522 1 C pz 46 9.410214 2 C pz
353 8.587653 14 N s 160 -8.327346 6 C px
Vector 165 Occ=0.000000D+00 E= 4.583678D-01
MO Center= -3.0D-01, -5.4D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.407010 1 C py 101 15.121252 4 C s
208 -11.895349 9 N s 538 -8.082623 23 O s
237 -6.623525 10 C s 74 5.946058 3 C py
441 5.916155 19 O s 72 5.413084 3 C s
132 4.631877 5 C py 73 -4.601878 3 C px
Vector 166 Occ=0.000000D+00 E= 4.638822D-01
MO Center= -1.1D-02, -6.6D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.505651 12 N s 266 12.670314 11 N s
441 -11.494881 19 O s 353 10.603942 14 N s
538 -8.912804 23 O s 10 -8.778849 1 C s
68 -7.923881 3 C s 499 -7.817369 21 O s
355 7.278829 14 N py 45 -6.774238 2 C py
Vector 167 Occ=0.000000D+00 E= 4.664762D-01
MO Center= -1.2D+00, -1.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 16.044181 23 O s 295 -11.708051 12 N s
567 -8.860321 24 O s 297 -8.075103 12 N py
44 -7.724169 2 C px 45 7.534658 2 C py
298 -7.062680 12 N pz 160 -6.977250 6 C px
15 6.177898 1 C px 39 -4.946150 2 C s
Vector 168 Occ=0.000000D+00 E= 4.748433D-01
MO Center= 2.1D-01, 2.0D-01, -6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.176207 9 N py 353 12.369210 14 N s
441 -11.080569 19 O s 538 11.116071 23 O s
16 9.493011 1 C py 160 -9.354372 6 C px
101 9.262268 4 C s 295 -8.711983 12 N s
266 -8.586063 11 N s 39 7.206080 2 C s
Vector 169 Occ=0.000000D+00 E= 4.797098D-01
MO Center= -1.5D-01, -6.3D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.968248 19 O s 567 -12.621082 24 O s
44 10.272522 2 C px 16 10.019407 1 C py
295 9.950498 12 N s 297 -8.992969 12 N py
412 -9.001722 18 O s 68 -8.597561 3 C s
208 -8.109475 9 N s 538 7.809025 23 O s
Vector 170 Occ=0.000000D+00 E= 4.843657D-01
MO Center= 3.5D-01, -3.7D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.692377 11 N s 412 -15.681474 18 O s
160 -14.240169 6 C px 353 12.388586 14 N s
15 10.708933 1 C px 470 -10.318225 20 O s
44 -10.129276 2 C px 567 10.132662 24 O s
354 8.834321 14 N px 355 -8.641168 14 N py
Vector 171 Occ=0.000000D+00 E= 4.938972D-01
MO Center= -3.4D-01, 6.3D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.785174 11 N s 16 -23.206748 1 C py
101 -21.383504 4 C s 499 -16.946434 21 O s
268 11.751027 11 N py 470 10.552859 20 O s
538 10.246984 23 O s 237 9.293092 10 C s
210 -8.699113 9 N py 155 -8.644059 6 C s
Vector 172 Occ=0.000000D+00 E= 5.007630D-01
MO Center= -5.3D-01, 1.1D-02, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 12.842546 24 O s 295 -11.784061 12 N s
499 -9.490543 21 O s 44 -8.984543 2 C px
237 8.247656 10 C s 266 7.720685 11 N s
101 -7.558678 4 C s 16 -7.251257 1 C py
470 7.090061 20 O s 296 6.884590 12 N px
center of mass
--------------
x = -0.05673823 y = -0.03038180 z = 0.02989521
moments of inertia (a.u.)
------------------
4046.141563809990 -167.059611812431 539.459457357878
-167.059611812431 3682.043497517671 -525.700549560674
539.459457357878 -525.700549560674 6174.809832734218
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.232241 4.438455 4.438455 -9.109150
1 0 1 0 -2.194002 1.731181 1.731181 -5.656363
1 0 0 1 -1.574192 -0.264283 -0.264283 -1.045626
2 2 0 0 -88.978478 -781.079657 -781.079657 1473.180837
2 1 1 0 -5.447326 -40.604389 -40.604389 75.761452
2 1 0 1 0.729345 135.667494 135.667494 -270.605643
2 0 2 0 -67.824429 -900.639479 -900.639479 1733.454530
2 0 1 1 -3.744851 -127.988307 -127.988307 252.231763
2 0 0 2 -79.290429 -240.498069 -240.498069 401.705709
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.149927 0.121307 -0.337495 0.000328 -0.000166 -0.000496
2 C -2.424259 -1.131248 0.203426 0.000026 -0.000026 -0.000147
3 C -2.684615 -3.726654 0.062174 0.000145 -0.000334 0.000283
4 C -0.600581 -5.205149 -0.553962 -0.000220 0.000924 0.000070
5 C 1.696806 -4.049054 -1.092412 -0.000423 -0.000237 -0.000249
6 C 1.864347 -1.440533 -1.026972 -0.000113 0.000113 0.000317
7 H -4.487924 -4.594948 0.443183 0.000131 0.000011 -0.000248
8 H 3.359483 -5.137954 -1.560913 -0.000031 -0.000030 0.000127
9 N 0.132264 2.772822 -0.196260 0.000108 0.000047 0.000340
10 C -0.808007 4.529719 -2.099552 -0.000308 -0.000217 -0.000046
11 N 0.954841 3.759438 2.077575 -0.000254 0.000012 -0.000369
12 N -4.716788 0.289878 0.972562 -0.000216 0.000325 0.000188
13 O -0.935925 -7.742479 -0.607761 0.000784 -0.001240 -0.000180
14 N 4.337453 -0.348100 -1.747337 0.000476 -0.000008 0.000049
15 H -2.358441 5.653222 -1.352114 0.000417 0.000072 0.000041
16 H -1.448404 3.412201 -3.696951 0.000037 0.000150 0.000075
17 H 0.707184 5.769599 -2.720734 -0.000197 -0.000161 -0.000143
18 O 6.218352 -1.471104 -1.025287 -0.000558 0.000884 -0.000456
19 O 4.323728 1.544158 -3.066804 0.000444 -0.000590 0.000340
20 O 1.641070 2.236905 3.683854 0.000178 -0.000429 0.000171
21 O 0.957221 6.057882 2.255349 0.000012 0.000674 0.000268
22 H 0.618324 -8.594483 -1.010650 -0.000746 0.000411 0.000201
23 O -4.430514 2.252629 2.147381 0.000233 0.000086 -0.000074
24 O -6.750977 -0.637067 0.385209 -0.000253 -0.000272 -0.000060
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.47 |
----------------------------------------
| WALL | 0.04 | 64.75 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -1015.93169274 -1.3D-05 0.00103 0.00022 0.01182 0.02750 7729.2
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 1.40347 0.00020
2 Stretch 1 6 1.39727 -0.00022
3 Stretch 1 9 1.41302 0.00016
4 Stretch 2 3 1.38234 0.00021
5 Stretch 2 12 1.48423 0.00028
6 Stretch 3 4 1.39092 -0.00027
7 Stretch 3 7 1.07815 -0.00017
8 Stretch 4 5 1.39048 -0.00005
9 Stretch 4 13 1.35467 0.00082
10 Stretch 5 6 1.38365 0.00031
11 Stretch 5 8 1.08057 -0.00004
12 Stretch 6 14 1.48062 0.00045
13 Stretch 9 10 1.45820 -0.00003
14 Stretch 9 11 1.38199 0.00014
15 Stretch 10 15 1.08768 -0.00026
16 Stretch 10 16 1.08586 -0.00015
17 Stretch 10 17 1.08694 -0.00020
18 Stretch 11 20 1.22618 0.00045
19 Stretch 11 21 1.21992 0.00069
20 Stretch 12 23 1.21993 0.00006
21 Stretch 12 24 1.22309 0.00035
22 Stretch 13 22 0.96187 -0.00087
23 Stretch 14 18 1.22059 -0.00103
24 Stretch 14 19 1.22076 -0.00068
25 Bend 1 2 3 122.93359 -0.00002
26 Bend 1 2 12 121.16817 -0.00004
27 Bend 1 6 5 123.21325 -0.00012
28 Bend 1 6 14 120.70126 -0.00006
29 Bend 1 9 10 124.09125 -0.00007
30 Bend 1 9 11 117.03120 -0.00003
31 Bend 2 1 6 115.34535 -0.00002
32 Bend 2 1 9 123.28476 -0.00001
33 Bend 2 3 4 119.50636 0.00000
34 Bend 2 3 7 120.10133 0.00005
35 Bend 2 12 23 118.01035 -0.00014
36 Bend 2 12 24 116.51775 0.00000
37 Bend 3 2 12 115.89823 0.00006
38 Bend 3 4 5 119.58895 0.00004
39 Bend 3 4 13 117.29593 0.00007
40 Bend 4 3 7 120.39027 -0.00005
41 Bend 4 5 6 119.32926 0.00012
42 Bend 4 5 8 121.62147 -0.00009
43 Bend 4 13 22 110.93060 0.00000
44 Bend 5 4 13 123.11435 -0.00011
45 Bend 5 6 14 116.08521 0.00019
46 Bend 6 1 9 121.36925 0.00003
47 Bend 6 5 8 119.04926 -0.00003
48 Bend 6 14 18 116.74919 0.00022
49 Bend 6 14 19 117.53305 0.00016
50 Bend 9 10 15 110.77636 -0.00005
51 Bend 9 10 16 107.27463 0.00007
52 Bend 9 10 17 110.00104 0.00008
53 Bend 9 11 20 116.65466 -0.00023
54 Bend 9 11 21 116.36745 0.00024
55 Bend 10 9 11 117.90353 0.00010
56 Bend 15 10 16 110.20343 0.00005
57 Bend 15 10 17 109.66133 -0.00006
58 Bend 16 10 17 108.87684 -0.00009
59 Bend 18 14 19 125.68004 -0.00038
60 Bend 20 11 21 126.96690 -0.00001
61 Bend 23 12 24 125.46776 0.00014
62 Torsion 1 2 3 4 2.33399 -0.00001
63 Torsion 1 2 3 7 -178.18441 0.00003
64 Torsion 1 2 12 23 -30.97386 0.00007
65 Torsion 1 2 12 24 149.72574 0.00006
66 Torsion 1 6 5 4 2.77694 -0.00002
67 Torsion 1 6 5 8 -177.18994 0.00003
68 Torsion 1 6 14 18 141.21434 -0.00006
69 Torsion 1 6 14 19 -40.89112 -0.00003
70 Torsion 1 9 10 15 111.47507 0.00012
71 Torsion 1 9 10 16 -8.84341 0.00005
72 Torsion 1 9 10 17 -127.12198 0.00007
73 Torsion 1 9 11 20 7.97876 0.00005
74 Torsion 1 9 11 21 -173.14214 0.00004
75 Torsion 2 1 6 5 -2.33669 0.00002
76 Torsion 2 1 6 14 177.46318 0.00003
77 Torsion 2 1 9 10 -76.78695 0.00005
78 Torsion 2 1 9 11 91.65638 0.00006
79 Torsion 2 3 4 5 -1.89480 0.00000
80 Torsion 2 3 4 13 178.41494 -0.00001
81 Torsion 3 2 1 6 -0.25161 0.00001
82 Torsion 3 2 1 9 -179.96251 0.00008
83 Torsion 3 2 12 23 148.99379 0.00005
84 Torsion 3 2 12 24 -30.30662 0.00004
85 Torsion 3 4 5 6 -0.55472 0.00002
86 Torsion 3 4 5 8 179.41128 -0.00004
87 Torsion 3 4 13 22 -178.60255 0.00001
88 Torsion 4 3 2 12 -177.63302 0.00000
89 Torsion 4 5 6 14 -177.03145 -0.00003
90 Torsion 5 4 3 7 178.62512 -0.00005
91 Torsion 5 4 13 22 1.71904 0.00000
92 Torsion 5 6 1 9 177.38026 -0.00005
93 Torsion 5 6 14 18 -38.97209 -0.00005
94 Torsion 5 6 14 19 138.92244 -0.00002
95 Torsion 6 1 2 12 179.71371 -0.00001
96 Torsion 6 1 9 10 103.51905 0.00013
97 Torsion 6 1 9 11 -88.03762 0.00013
98 Torsion 6 5 4 13 179.11665 0.00003
99 Torsion 7 3 2 12 1.84858 0.00005
100 Torsion 7 3 4 13 -1.06513 -0.00006
101 Torsion 8 5 4 13 -0.91735 -0.00002
102 Torsion 8 5 6 14 3.00166 0.00002
103 Torsion 9 1 2 12 0.00281 0.00006
104 Torsion 9 1 6 14 -2.81987 -0.00004
105 Torsion 10 9 11 20 177.15813 0.00004
106 Torsion 10 9 11 21 -3.96277 0.00003
107 Torsion 11 9 10 15 -56.87515 0.00013
108 Torsion 11 9 10 16 -177.19362 0.00006
109 Torsion 11 9 10 17 64.52781 0.00007
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.32287E-07
Largest S eigenvalue : 6.02791E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.32D-07 5.34D-07 5.61D-07 2.05D-06 4.14D-06 6.03D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 7492.4
Time prior to 1st pass: 7492.4
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9316350469 -2.44D+03 7.55D-05 4.70D-04 7517.6
d= 0,ls=0.0,diis 2 -1015.9317014021 -6.64D-05 1.22D-05 1.14D-05 7539.2
d= 0,ls=0.0,diis 3 -1015.9316996018 1.80D-06 9.05D-06 3.46D-05 7560.9
d= 0,ls=0.0,diis 4 -1015.9317025064 -2.90D-06 3.04D-06 3.68D-06 7582.5
d= 0,ls=0.0,diis 5 -1015.9317027862 -2.80D-07 1.13D-06 7.45D-07 7604.1
Total DFT energy = -1015.931702786231
One electron energy = -4216.820930716288
Coulomb energy = 1904.426025741521
Exchange-Corr. energy = -127.865638079680
Nuclear repulsion energy = 1424.328840268216
Numeric. integr. density = 131.999942600977
Total iterative time = 111.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023646D+01
MO Center= -4.3D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274016D+00
MO Center= 2.0D+00, -2.4D-02, -8.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.368498 14 N s 404 0.251066 18 O s
433 0.251503 19 O s 349 0.164178 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273340D+00
MO Center= -2.2D+00, 2.6D-01, 4.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.368959 12 N s 530 0.253638 23 O s
559 0.249408 24 O s 291 0.160609 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262424D+00
MO Center= 5.3D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401078 11 N s 491 0.250248 21 O s
462 0.239046 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129830D+00
MO Center= -3.4D-01, -3.9D+00, -3.5D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505021 13 O s 320 0.349426 13 O s
312 -0.171465 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101622D+00
MO Center= 2.5D+00, -5.5D-02, -9.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.353475 18 O s 433 0.353566 19 O s
408 -0.242079 18 O s 437 0.242284 19 O s
347 0.155215 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100575D+00
MO Center= -2.7D+00, 3.1D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.354106 24 O s 530 -0.350818 23 O s
534 -0.247443 23 O s 563 0.246141 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080575D+00
MO Center= 6.0D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350345 21 O s 462 -0.347692 20 O s
466 -0.256649 20 O s 495 0.253600 21 O s
260 0.203004 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016039D+00
MO Center= 9.8D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401527 9 N s 204 0.245374 9 N s
6 0.178361 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415730D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220461 6 C s 35 0.213752 2 C s
122 0.184801 5 C s 64 0.179999 3 C s
200 -0.155130 9 N s
Vector 28 Occ=2.000000D+00 E=-8.767263D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262932 2 C s 151 -0.256212 6 C s
353 0.165195 14 N s 64 0.164014 3 C s
295 -0.161536 12 N s 122 -0.157083 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349741D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278610 4 C s 6 -0.179957 1 C s
64 0.171264 3 C s 122 0.171750 5 C s
Vector 30 Occ=2.000000D+00 E=-7.739635D-01
MO Center= -5.0D-03, 1.1D+00, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.205968 10 C s 258 -0.197862 11 N s
6 0.167991 1 C s
Vector 31 Occ=2.000000D+00 E=-7.705113D-01
MO Center= -2.6D-01, 9.8D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.304028 10 C s 6 -0.196141 1 C s
10 -0.155468 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563316D-01
MO Center= 4.7D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280288 5 C s 64 -0.260886 3 C s
345 -0.161361 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990913D-01
MO Center= -4.4D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217947 4 C s 318 0.156795 13 O py
Vector 34 Occ=2.000000D+00 E=-6.493369D-01
MO Center= -2.3D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.147042 12 N s 8 -0.142752 1 C py
151 0.138270 6 C s
Vector 35 Occ=2.000000D+00 E=-6.389202D-01
MO Center= 1.9D-01, -2.8D-01, -3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218719 14 N s 408 -0.170137 18 O s
404 -0.165793 18 O s 437 -0.165536 19 O s
433 -0.160049 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186924D-01
MO Center= 6.2D-02, -9.6D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154172 19 O s
Vector 37 Occ=2.000000D+00 E=-5.976725D-01
MO Center= -3.6D-01, -3.5D-01, -7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.229113 9 N s 534 -0.175092 23 O s
266 -0.151426 11 N s 530 -0.151934 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867218D-01
MO Center= 5.9D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.291766 9 N s 466 -0.258608 20 O s
462 -0.238795 20 O s 258 0.233776 11 N s
495 -0.227972 21 O s 491 -0.204590 21 O s
266 -0.186363 11 N s 262 0.156073 11 N s
Vector 39 Occ=2.000000D+00 E=-5.801551D-01
MO Center= -6.7D-03, 8.5D-04, 9.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.202379 9 N s 353 0.164767 14 N s
290 0.156677 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731985D-01
MO Center= -7.9D-01, -3.2D-01, 3.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.206738 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.671289D-01
MO Center= 2.1D-01, 1.3D+00, 7.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.269739 11 N px 255 0.177810 11 N px
263 0.165482 11 N px
Vector 42 Occ=2.000000D+00 E=-5.635163D-01
MO Center= 1.7D+00, -1.2D-01, -6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.242948 14 N pz 435 0.168921 19 O py
437 0.164109 19 O s 408 -0.161434 18 O s
344 0.159861 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.584720D-01
MO Center= -1.8D+00, -6.9D-01, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.236812 24 O s 559 0.199502 24 O s
288 0.179311 12 N px 560 -0.169125 24 O px
Vector 44 Occ=2.000000D+00 E=-5.549062D-01
MO Center= -7.2D-02, 1.6D+00, 2.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178984 21 O s 491 0.150585 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492220D-01
MO Center= 9.7D-01, -9.3D-02, -4.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202256 14 N py 437 -0.189239 19 O s
408 0.162278 18 O s
Vector 46 Occ=2.000000D+00 E=-5.313983D-01
MO Center= 8.0D-02, -3.7D-01, 4.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.159258 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158541D-01
MO Center= -2.2D-01, 5.8D-01, 6.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.170979 20 O s 495 -0.166807 21 O s
260 0.156206 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870641D-01
MO Center= -5.7D-01, -3.8D-01, -1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155939 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804093D-01
MO Center= -3.1D-01, -2.5D+00, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.232293 13 O pz 101 -0.218968 4 C s
16 -0.210483 1 C py 96 0.200934 4 C pz
323 0.201826 13 O pz 266 0.194093 11 N s
315 0.158280 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.719553D-01
MO Center= -5.0D-02, -9.6D-01, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.137971 3 C px 230 0.134787 10 C px
186 0.129683 8 H s
Vector 51 Occ=2.000000D+00 E=-4.573865D-01
MO Center= -3.3D-01, 1.2D+00, -7.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.196095 10 C px 370 -0.165952 15 H s
Vector 52 Occ=2.000000D+00 E=-4.449879D-01
MO Center= -3.3D-01, 1.8D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223189 10 C py 380 -0.217148 16 H s
266 0.183715 11 N s 227 0.159696 10 C py
235 0.151086 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360500D-01
MO Center= -4.0D-01, -3.2D+00, -3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255740 13 O px 320 -0.221177 13 O s
321 0.200819 13 O px 313 0.179206 13 O px
94 -0.168934 4 C px 98 -0.161668 4 C px
Vector 54 Occ=2.000000D+00 E=-4.149248D-01
MO Center= -2.0D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.249755 11 N s 319 -0.225132 13 O pz
101 -0.201844 4 C s 323 -0.200517 13 O pz
16 -0.184540 1 C py 9 0.160526 1 C pz
154 0.155871 6 C pz 315 -0.153741 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.611011D-01
MO Center= -1.5D-02, -6.1D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.194051 18 O py 561 0.177224 24 O py
410 0.175970 18 O py 565 0.161688 24 O py
Vector 56 Occ=2.000000D+00 E=-3.567702D-01
MO Center= 2.1D+00, 1.8D-01, -9.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.320730 1 C py 101 0.239983 4 C s
436 0.239734 19 O pz 440 0.221206 19 O pz
407 -0.219094 18 O pz 160 -0.208419 6 C px
411 -0.195171 18 O pz 155 -0.167953 6 C s
208 -0.165614 9 N s 432 0.165454 19 O pz
Vector 57 Occ=2.000000D+00 E=-3.558816D-01
MO Center= -1.8D+00, 5.2D-01, 4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.222503 23 O pz 531 -0.211280 23 O px
537 0.207397 23 O pz 535 -0.198830 23 O px
529 0.154230 23 O pz 39 0.151950 2 C s
562 -0.151293 24 O pz
Vector 58 Occ=2.000000D+00 E=-3.528085D-01
MO Center= -1.4D+00, 3.7D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.228515 12 N s 562 0.207220 24 O pz
44 0.204451 2 C px 566 0.191339 24 O pz
434 0.174761 19 O px 45 -0.171139 2 C py
438 0.161859 19 O px 533 -0.158554 23 O pz
531 -0.155333 23 O px 353 0.150848 14 N s
Vector 59 Occ=2.000000D+00 E=-3.502278D-01
MO Center= 1.1D+00, 2.1D-01, -6.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.233270 19 O px 438 0.217307 19 O px
160 -0.174748 6 C px 430 0.163379 19 O px
407 -0.154438 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.444116D-01
MO Center= 4.8D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.409173 9 N s 494 0.276624 21 O pz
498 0.251773 21 O pz 16 -0.233442 1 C py
465 0.209916 20 O pz 101 -0.195332 4 C s
490 0.194002 21 O pz 469 0.181298 20 O pz
461 0.150488 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362365D-01
MO Center= -4.5D-01, -6.5D-02, -6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.219281 24 O py 565 0.197951 24 O py
531 0.179901 23 O px 406 -0.174086 18 O py
535 0.168188 23 O px 410 -0.154803 18 O py
557 0.152612 24 O py
Vector 62 Occ=2.000000D+00 E=-3.280605D-01
MO Center= 4.5D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.281074 20 O px 492 0.281544 21 O px
467 -0.254960 20 O px 496 0.254851 21 O px
459 -0.193526 20 O px 488 0.193735 21 O px
101 0.175579 4 C s 16 0.164021 1 C py
208 -0.160203 9 N s
Vector 63 Occ=2.000000D+00 E=-3.203126D-01
MO Center= 7.5D-02, -6.3D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.160148 9 N s 434 0.160934 19 O px
438 0.154833 19 O px 38 0.153808 2 C pz
266 -0.153322 11 N s 125 -0.152005 5 C pz
Vector 64 Occ=2.000000D+00 E=-3.177707D-01
MO Center= 3.8D-01, 7.5D-01, 9.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.237064 20 O py 468 0.211649 20 O py
494 -0.208426 21 O pz 266 -0.204212 11 N s
10 0.195243 1 C s 498 -0.195900 21 O pz
460 0.166481 20 O py 469 0.160051 20 O pz
208 0.150623 9 N s
Vector 65 Occ=2.000000D+00 E=-2.979690D-01
MO Center= 9.3D-02, 1.2D+00, 7.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.297691 9 N px 205 0.291986 9 N px
197 0.200477 9 N px 11 -0.160013 1 C px
Vector 66 Occ=2.000000D+00 E=-2.913148D-01
MO Center= 3.3D-02, -2.9D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.173295 1 C pz 319 0.165427 13 O pz
323 0.158641 13 O pz
Vector 67 Occ=0.000000D+00 E=-1.326635D-01
MO Center= -8.8D-01, -5.1D-01, -6.0D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.272256 1 C py 294 -0.218117 12 N pz
101 0.216490 4 C s 266 -0.210652 11 N s
129 -0.193485 5 C pz 290 -0.193134 12 N pz
71 0.182295 3 C pz 537 0.175687 23 O pz
566 0.169767 24 O pz 133 -0.167589 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.251890D-01
MO Center= 7.3D-01, -1.0D-01, -4.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -0.239259 1 C py 352 0.240069 14 N pz
101 -0.226203 4 C s 13 -0.223184 1 C pz
348 0.209493 14 N pz 266 0.205043 11 N s
411 -0.187938 18 O pz 440 -0.175831 19 O pz
351 0.167373 14 N py 210 -0.166523 9 N py
Vector 69 Occ=0.000000D+00 E=-6.603485D-02
MO Center= 4.9D-01, 1.3D+00, 7.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.464222 14 N s 263 0.378735 11 N px
259 0.320479 11 N px 496 -0.231653 21 O px
17 0.230179 1 C pz 467 -0.224251 20 O px
255 0.214771 11 N px 492 -0.198187 21 O px
266 -0.187576 11 N s 295 -0.184104 12 N s
Vector 70 Occ=0.000000D+00 E=-6.048341D-02
MO Center= 2.9D-01, -3.9D-01, -3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.352606 1 C py 100 -0.316548 4 C pz
17 -0.310658 1 C pz 160 -0.309100 6 C px
162 0.268648 6 C pz 208 -0.248958 9 N s
266 0.246289 11 N s 237 -0.231395 10 C s
96 -0.220485 4 C pz 158 0.220613 6 C pz
Vector 71 Occ=0.000000D+00 E=-5.566264D-02
MO Center= -6.0D-01, -8.4D-01, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.471022 6 C pz 133 -0.468628 5 C pz
42 -0.343872 2 C pz 46 -0.338179 2 C pz
129 -0.271195 5 C pz 158 0.253729 6 C pz
353 0.245865 14 N s 38 -0.225894 2 C pz
294 0.216998 12 N pz 75 0.213480 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.066676D-02
MO Center= 9.2D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.220118 8 H s 518 1.072048 22 H s
131 -0.876741 5 C px 101 -0.662736 4 C s
517 0.626690 22 H s 160 0.553214 6 C px
103 0.508895 4 C py 295 -0.484476 12 N s
44 -0.454784 2 C px 97 -0.424938 4 C s
Vector 73 Occ=0.000000D+00 E=-1.243822D-02
MO Center= -1.0D+00, 5.1D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.223820 10 C s 382 -2.244392 16 H s
208 -1.360944 9 N s 178 -1.323037 7 H s
233 1.125339 10 C s 353 1.105299 14 N s
73 -1.064600 3 C px 160 -0.854376 6 C px
44 0.826077 2 C px 74 -0.721504 3 C py
Vector 74 Occ=0.000000D+00 E= 2.163547D-03
MO Center= 7.2D-01, -1.8D+00, -9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.481532 8 H s 131 -2.728329 5 C px
73 -2.337078 3 C px 178 -2.337525 7 H s
16 -2.290288 1 C py 101 -1.838748 4 C s
237 -1.637208 10 C s 208 1.613018 9 N s
15 -1.544731 1 C px 160 1.449157 6 C px
Vector 75 Occ=0.000000D+00 E= 5.948390D-03
MO Center= -2.4D+00, -2.0D+00, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.116901 7 H s 73 2.931155 3 C px
44 -1.584982 2 C px 15 1.533964 1 C px
72 -1.507417 3 C s 131 1.174627 5 C px
160 -1.099753 6 C px 101 -1.077505 4 C s
382 -1.066958 16 H s 353 1.043659 14 N s
Vector 76 Occ=0.000000D+00 E= 1.102052D-02
MO Center= 3.1D-01, 3.1D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.806496 10 C s 188 3.372324 8 H s
160 2.815591 6 C px 131 -2.747799 5 C px
353 -1.628775 14 N s 15 -1.488448 1 C px
392 -1.472537 17 H s 295 -1.453522 12 N s
372 -1.396627 15 H s 103 -1.373109 4 C py
Vector 77 Occ=0.000000D+00 E= 2.712983D-02
MO Center= 1.3D-01, 7.9D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.184981 16 H s 295 2.884630 12 N s
208 -2.131817 9 N s 17 2.008115 1 C pz
392 -1.876067 17 H s 160 -1.617512 6 C px
46 -1.492430 2 C pz 211 -1.342973 9 N pz
269 -1.342028 11 N pz 372 -1.310028 15 H s
Vector 78 Occ=0.000000D+00 E= 3.296216D-02
MO Center= -2.9D-01, 1.2D-01, -9.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.492580 2 C px 160 3.045869 6 C px
295 2.672779 12 N s 353 -2.495228 14 N s
392 2.384095 17 H s 45 -1.902524 2 C py
178 1.583097 7 H s 372 -1.571553 15 H s
188 -1.550408 8 H s 15 -1.129367 1 C px
Vector 79 Occ=0.000000D+00 E= 3.793671D-02
MO Center= -6.4D-01, 3.6D-01, -5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.683009 15 H s 162 1.785047 6 C pz
392 -1.622884 17 H s 16 1.563486 1 C py
133 -1.469031 5 C pz 101 1.312667 4 C s
382 -1.249714 16 H s 45 1.140335 2 C py
295 -1.145060 12 N s 46 1.043637 2 C pz
Vector 80 Occ=0.000000D+00 E= 4.951361D-02
MO Center= -3.8D-01, 1.1D-01, -6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.875283 10 C s 103 3.723516 4 C py
44 -3.015413 2 C px 132 -2.593616 5 C py
101 -2.491982 4 C s 188 -2.093501 8 H s
518 2.056640 22 H s 15 2.015454 1 C px
372 -2.012895 15 H s 16 -1.988044 1 C py
Vector 81 Occ=0.000000D+00 E= 5.694651D-02
MO Center= 4.4D-01, -2.7D+00, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.736009 6 C px 132 2.654955 5 C py
518 2.393643 22 H s 103 2.342851 4 C py
15 -2.168809 1 C px 188 2.079794 8 H s
178 2.001005 7 H s 372 1.989544 15 H s
324 1.921678 13 O s 130 -1.850955 5 C s
Vector 82 Occ=0.000000D+00 E= 6.049344D-02
MO Center= 2.3D-01, -4.7D-01, -9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.346928 6 C px 16 -3.651986 1 C py
237 3.412319 10 C s 208 3.217186 9 N s
353 -3.193179 14 N s 188 -2.985612 8 H s
15 -2.585793 1 C px 392 -2.525171 17 H s
162 -2.241286 6 C pz 178 -2.092912 7 H s
Vector 83 Occ=0.000000D+00 E= 6.788614D-02
MO Center= -8.4D-01, -1.3D+00, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 3.858905 11 N s 295 3.778839 12 N s
16 -3.689560 1 C py 237 3.223864 10 C s
101 -3.190490 4 C s 103 -3.021634 4 C py
44 2.894707 2 C px 45 -2.448266 2 C py
46 -2.417124 2 C pz 162 -2.389090 6 C pz
Vector 84 Occ=0.000000D+00 E= 7.002642D-02
MO Center= -8.6D-03, -7.2D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.741976 1 C py 295 -2.607341 12 N s
372 -2.218017 15 H s 46 2.017616 2 C pz
353 1.903890 14 N s 101 1.881074 4 C s
162 1.844435 6 C pz 382 1.816308 16 H s
266 1.694816 11 N s 470 -1.665573 20 O s
Vector 85 Occ=0.000000D+00 E= 7.529197D-02
MO Center= -1.4D-02, -1.1D+00, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.711254 5 C py 188 3.296291 8 H s
295 -2.868749 12 N s 392 2.370921 17 H s
16 2.293693 1 C py 44 -2.298161 2 C px
382 -2.301299 16 H s 161 -2.201741 6 C py
101 2.149055 4 C s 208 -2.135478 9 N s
Vector 86 Occ=0.000000D+00 E= 8.210726D-02
MO Center= -5.3D-02, -1.8D-01, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.796302 1 C py 160 -4.583072 6 C px
208 -3.444736 9 N s 101 3.188925 4 C s
73 -2.393094 3 C px 103 2.381174 4 C py
178 -2.329623 7 H s 132 2.264335 5 C py
353 2.260970 14 N s 162 1.968592 6 C pz
Vector 87 Occ=0.000000D+00 E= 8.753070D-02
MO Center= 1.3D-01, -7.9D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.001597 10 C s 16 -4.993882 1 C py
101 -4.131529 4 C s 208 -2.965004 9 N s
295 2.420045 12 N s 104 2.329271 4 C pz
266 2.250097 11 N s 239 -2.009093 10 C py
17 1.914808 1 C pz 162 -1.836683 6 C pz
Vector 88 Occ=0.000000D+00 E= 8.926269D-02
MO Center= -9.6D-01, -1.3D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.561423 10 C s 353 5.302245 14 N s
295 -4.273904 12 N s 160 -3.311234 6 C px
208 -3.204516 9 N s 131 2.784093 5 C px
567 2.770468 24 O s 162 2.706019 6 C pz
133 -2.505606 5 C pz 102 -2.432185 4 C px
Vector 89 Occ=0.000000D+00 E= 9.497755D-02
MO Center= 3.0D-01, -9.3D-01, -6.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.428341 1 C py 101 7.404661 4 C s
188 -6.969546 8 H s 208 -6.883476 9 N s
266 -6.366492 11 N s 103 6.103619 4 C py
353 -5.825978 14 N s 131 5.435944 5 C px
44 4.393710 2 C px 161 3.586610 6 C py
Vector 90 Occ=0.000000D+00 E= 9.759011D-02
MO Center= -6.1D-01, -5.7D-01, -8.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.942279 10 C s 15 -6.914771 1 C px
16 -5.827653 1 C py 73 -5.045703 3 C px
160 4.989753 6 C px 131 -4.936147 5 C px
178 -4.611453 7 H s 101 -4.509835 4 C s
74 -4.135628 3 C py 44 3.903825 2 C px
Vector 91 Occ=0.000000D+00 E= 1.035593D-01
MO Center= -1.0D-01, -1.1D+00, -6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.527523 3 C px 131 6.518886 5 C px
178 5.400802 7 H s 188 -4.963584 8 H s
102 -3.516407 4 C px 160 -3.374139 6 C px
74 3.001375 3 C py 353 2.866183 14 N s
15 2.594088 1 C px 44 -2.299718 2 C px
Vector 92 Occ=0.000000D+00 E= 1.067737D-01
MO Center= 4.1D-01, -1.5D-01, -6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.007040 18 O s 295 4.826655 12 N s
353 -3.635951 14 N s 266 3.134828 11 N s
470 -2.573571 20 O s 354 -2.557128 14 N px
355 2.260461 14 N py 46 -1.963483 2 C pz
268 -1.960352 11 N py 392 1.774086 17 H s
Vector 93 Occ=0.000000D+00 E= 1.108313D-01
MO Center= -1.0D+00, 2.2D-01, -6.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.095725 10 C s 16 6.635628 1 C py
101 5.635503 4 C s 266 -5.066518 11 N s
74 4.760217 3 C py 178 4.728498 7 H s
211 4.237874 9 N pz 73 3.946717 3 C px
103 -3.100652 4 C py 372 -2.902879 15 H s
Vector 94 Occ=0.000000D+00 E= 1.147012D-01
MO Center= -4.8D-01, -7.8D-01, -2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.554646 10 C s 101 -6.769835 4 C s
131 -6.259455 5 C px 160 6.110220 6 C px
208 -5.348207 9 N s 266 5.214872 11 N s
178 5.097633 7 H s 188 5.036680 8 H s
14 -4.721280 1 C s 72 -3.410505 3 C s
Vector 95 Occ=0.000000D+00 E= 1.168690D-01
MO Center= -2.4D-01, 4.5D-01, -5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.538183 10 C s 295 -4.291321 12 N s
382 -3.596949 16 H s 268 3.015462 11 N py
103 2.802065 4 C py 499 -2.772970 21 O s
17 2.724098 1 C pz 211 2.651356 9 N pz
266 -2.639095 11 N s 45 2.533718 2 C py
Vector 96 Occ=0.000000D+00 E= 1.247089D-01
MO Center= 5.4D-01, -1.1D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.345360 11 N py 470 5.053542 20 O s
353 4.323726 14 N s 499 -3.838837 21 O s
15 3.688404 1 C px 16 3.551927 1 C py
101 3.563989 4 C s 160 -3.264992 6 C px
266 -2.556499 11 N s 44 -2.281882 2 C px
Vector 97 Occ=0.000000D+00 E= 1.292869D-01
MO Center= -3.7D-01, 1.3D+00, -8.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.002229 9 N s 266 -8.939257 11 N s
17 -6.673653 1 C pz 382 -5.802656 16 H s
237 -5.080720 10 C s 162 5.051169 6 C pz
372 4.529713 15 H s 46 4.481664 2 C pz
211 4.416944 9 N pz 160 4.198038 6 C px
Vector 98 Occ=0.000000D+00 E= 1.341005D-01
MO Center= 1.7D-01, 5.5D-01, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.877815 1 C py 101 16.740930 4 C s
160 -9.160273 6 C px 237 -8.899600 10 C s
266 -8.811633 11 N s 132 6.036087 5 C py
208 -5.522577 9 N s 43 -5.249248 2 C s
295 4.875936 12 N s 74 4.832533 3 C py
Vector 99 Occ=0.000000D+00 E= 1.355703D-01
MO Center= -9.7D-01, -6.9D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.748541 2 C px 101 7.591833 4 C s
16 7.387695 1 C py 15 -6.558697 1 C px
73 -6.079827 3 C px 132 6.094601 5 C py
567 -6.035414 24 O s 266 -5.092557 11 N s
103 -4.926412 4 C py 45 -4.699196 2 C py
Vector 100 Occ=0.000000D+00 E= 1.367282D-01
MO Center= -4.9D-01, 4.2D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.726714 11 N s 16 -8.595662 1 C py
101 -8.288971 4 C s 208 -6.373665 9 N s
162 6.246300 6 C pz 133 -4.453471 5 C pz
17 -4.386559 1 C pz 382 4.139101 16 H s
392 -4.144322 17 H s 238 4.107208 10 C px
Vector 101 Occ=0.000000D+00 E= 1.457807D-01
MO Center= -6.6D-01, 7.6D-01, -3.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.233393 1 C py 208 -12.103517 9 N s
101 10.947605 4 C s 160 -9.951494 6 C px
353 8.924431 14 N s 237 -8.832423 10 C s
74 5.625909 3 C py 15 5.484518 1 C px
43 -5.308824 2 C s 162 5.292852 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.475954D-01
MO Center= -2.6D-01, -2.1D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.355636 1 C py 101 10.387301 4 C s
44 9.162740 2 C px 15 -7.855009 1 C px
132 7.340641 5 C py 237 -6.797564 10 C s
102 5.796473 4 C px 160 5.747378 6 C px
159 -5.491220 6 C s 266 -5.474116 11 N s
Vector 103 Occ=0.000000D+00 E= 1.542998D-01
MO Center= -2.2D-01, -3.2D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.017264 1 C px 44 -4.512497 2 C px
567 4.392841 24 O s 131 4.300230 5 C px
188 -4.208505 8 H s 46 -3.679798 2 C pz
296 3.551640 12 N px 237 3.489903 10 C s
160 -3.371005 6 C px 295 -3.362105 12 N s
Vector 104 Occ=0.000000D+00 E= 1.557955D-01
MO Center= 3.8D-01, 2.1D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.453570 14 N s 208 -7.705134 9 N s
266 7.628025 11 N s 237 -7.376023 10 C s
160 -6.685562 6 C px 499 -5.508002 21 O s
470 5.440383 20 O s 103 4.595057 4 C py
268 4.441665 11 N py 269 -3.993186 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.590948D-01
MO Center= 4.5D-01, 7.6D-01, -9.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.855626 2 C px 45 -6.620496 2 C py
353 -6.214792 14 N s 441 6.204714 19 O s
295 5.671721 12 N s 392 5.257448 17 H s
16 4.139565 1 C py 132 3.839136 5 C py
74 3.689896 3 C py 73 -3.667641 3 C px
Vector 106 Occ=0.000000D+00 E= 1.656540D-01
MO Center= -2.5D-01, 3.1D-01, -8.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.795206 1 C py 101 13.957405 4 C s
266 -10.741792 11 N s 74 8.235937 3 C py
295 -7.608959 12 N s 132 7.071444 5 C py
160 -6.251917 6 C px 237 -5.807407 10 C s
103 -4.687965 4 C py 441 -4.545588 19 O s
Vector 107 Occ=0.000000D+00 E= 1.723263D-01
MO Center= 7.3D-01, 1.7D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.175910 9 N s 412 -6.960622 18 O s
266 -6.687380 11 N s 46 5.923796 2 C pz
355 -4.514763 14 N py 103 4.238131 4 C py
441 4.112351 19 O s 538 4.004326 23 O s
237 3.980523 10 C s 132 -3.621216 5 C py
Vector 108 Occ=0.000000D+00 E= 1.757289D-01
MO Center= -7.2D-01, -3.2D-03, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.073101 6 C px 208 11.553887 9 N s
353 -9.880228 14 N s 17 -6.314216 1 C pz
266 -6.084260 11 N s 15 -4.899152 1 C px
412 4.131598 18 O s 211 3.913034 9 N pz
268 3.819979 11 N py 45 -3.791485 2 C py
Vector 109 Occ=0.000000D+00 E= 1.804165D-01
MO Center= -2.1D-01, -1.3D+00, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.413021 11 N s 103 -10.401436 4 C py
295 10.028943 12 N s 353 -7.256801 14 N s
162 -7.080911 6 C pz 45 -6.961136 2 C py
44 6.922579 2 C px 160 6.497927 6 C px
17 5.765437 1 C pz 74 5.737516 3 C py
Vector 110 Occ=0.000000D+00 E= 1.825605D-01
MO Center= -4.9D-01, -4.5D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.762572 12 N s 16 14.854354 1 C py
44 13.200260 2 C px 101 12.872167 4 C s
46 -9.578314 2 C pz 266 -9.492576 11 N s
159 -7.805559 6 C s 538 -7.705794 23 O s
43 -7.479268 2 C s 45 -7.134949 2 C py
Vector 111 Occ=0.000000D+00 E= 1.861915D-01
MO Center= -4.2D-01, -8.5D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.690926 12 N s 208 10.793182 9 N s
44 9.785943 2 C px 15 -8.829704 1 C px
17 -7.537377 1 C pz 160 6.991790 6 C px
16 -6.198646 1 C py 162 5.012221 6 C pz
355 4.870605 14 N py 73 -4.327964 3 C px
Vector 112 Occ=0.000000D+00 E= 1.868123D-01
MO Center= -2.5D-03, -7.9D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.762278 14 N s 160 -11.836091 6 C px
295 -9.367863 12 N s 162 8.558561 6 C pz
161 -7.316789 6 C py 132 6.600513 5 C py
103 -6.311866 4 C py 44 -6.213830 2 C px
17 -5.934384 1 C pz 74 5.492678 3 C py
Vector 113 Occ=0.000000D+00 E= 1.961102D-01
MO Center= -2.5D-01, 5.8D-01, -4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.172008 10 C s 266 14.317010 11 N s
101 -13.623621 4 C s 16 -13.017707 1 C py
208 -10.707386 9 N s 160 7.887957 6 C px
162 -6.336469 6 C pz 132 -6.098197 5 C py
353 -5.817887 14 N s 268 -5.207029 11 N py
Vector 114 Occ=0.000000D+00 E= 2.089568D-01
MO Center= 1.0D+00, 2.7D-03, -9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.555682 14 N s 266 10.355181 11 N s
160 -9.574920 6 C px 101 -8.232032 4 C s
16 -7.863177 1 C py 412 -6.968202 18 O s
355 -5.721029 14 N py 15 5.306546 1 C px
44 -4.809760 2 C px 72 -4.642007 3 C s
Vector 115 Occ=0.000000D+00 E= 2.096216D-01
MO Center= 2.0D-01, -1.8D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.996206 1 C py 101 15.511354 4 C s
295 -11.346606 12 N s 353 -9.648610 14 N s
237 -8.990319 10 C s 208 -8.412104 9 N s
132 6.805552 5 C py 266 -6.278217 11 N s
72 6.171899 3 C s 14 5.779149 1 C s
Vector 116 Occ=0.000000D+00 E= 2.146799D-01
MO Center= -9.3D-02, -3.4D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.331084 1 C py 101 12.937346 4 C s
266 -7.678679 11 N s 17 -7.601370 1 C pz
44 7.618841 2 C px 132 6.016848 5 C py
295 5.860484 12 N s 353 -5.720413 14 N s
162 5.190844 6 C pz 237 -4.818887 10 C s
Vector 117 Occ=0.000000D+00 E= 2.201743D-01
MO Center= 5.2D-01, -6.3D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.690136 2 C px 295 8.142356 12 N s
17 6.995158 1 C pz 46 -7.002570 2 C pz
15 -6.138547 1 C px 188 -5.630377 8 H s
131 5.100402 5 C px 237 4.795046 10 C s
45 -4.726169 2 C py 159 -4.205879 6 C s
Vector 118 Occ=0.000000D+00 E= 2.231900D-01
MO Center= -1.5D-01, -4.0D-01, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.300886 1 C py 101 10.677783 4 C s
44 6.670162 2 C px 353 6.669677 14 N s
237 -6.345368 10 C s 74 6.101114 3 C py
295 5.636113 12 N s 538 -5.560741 23 O s
266 -5.531987 11 N s 160 -4.880393 6 C px
Vector 119 Occ=0.000000D+00 E= 2.283330D-01
MO Center= -3.0D-01, -6.0D-01, 6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.277819 1 C py 15 -10.887668 1 C px
44 9.178482 2 C px 160 9.185811 6 C px
17 -8.821631 1 C pz 101 8.773939 4 C s
266 -7.581922 11 N s 46 6.371865 2 C pz
159 -5.888291 6 C s 178 5.744585 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315282D-01
MO Center= -3.1D-01, 6.4D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.912814 14 N s 17 -9.238948 1 C pz
162 6.737777 6 C pz 266 -6.519074 11 N s
160 -6.010905 6 C px 46 5.809944 2 C pz
295 5.533095 12 N s 237 5.275812 10 C s
161 -5.130287 6 C py 470 -5.086989 20 O s
Vector 121 Occ=0.000000D+00 E= 2.401992D-01
MO Center= -1.0D-01, 1.7D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.356376 6 C px 16 -11.252898 1 C py
353 -9.297236 14 N s 15 -8.864368 1 C px
101 -8.720112 4 C s 131 -6.955905 5 C px
43 6.260224 2 C s 161 4.124844 6 C py
44 3.888425 2 C px 295 -3.804743 12 N s
Vector 122 Occ=0.000000D+00 E= 2.435136D-01
MO Center= -7.1D-01, -1.2D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.044323 1 C py 237 -10.583982 10 C s
45 9.678470 2 C py 103 8.807816 4 C py
101 7.724912 4 C s 74 -5.262717 3 C py
297 -5.227914 12 N py 208 -5.180458 9 N s
132 5.042426 5 C py 239 3.166783 10 C py
Vector 123 Occ=0.000000D+00 E= 2.486818D-01
MO Center= -1.1D+00, 1.8D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.673012 1 C px 44 -8.446746 2 C px
296 5.093195 12 N px 73 4.856010 3 C px
160 -4.430126 6 C px 101 -4.230820 4 C s
161 4.201120 6 C py 266 3.984094 11 N s
567 3.693486 24 O s 16 -3.666510 1 C py
Vector 124 Occ=0.000000D+00 E= 2.513104D-01
MO Center= -5.1D-01, -2.5D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.554048 1 C py 101 10.919423 4 C s
17 -9.574805 1 C pz 237 -8.693310 10 C s
162 8.632764 6 C pz 295 7.785253 12 N s
44 6.870613 2 C px 297 6.883819 12 N py
74 6.621260 3 C py 45 -6.316050 2 C py
Vector 125 Occ=0.000000D+00 E= 2.585552D-01
MO Center= 5.9D-01, -3.4D-01, -7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.797049 11 N s 237 -12.361038 10 C s
132 -8.533986 5 C py 17 -6.182737 1 C pz
16 -5.866104 1 C py 101 -5.802123 4 C s
43 5.427319 2 C s 159 5.417668 6 C s
161 4.970419 6 C py 188 -4.384392 8 H s
Vector 126 Occ=0.000000D+00 E= 2.602917D-01
MO Center= -1.4D-01, -8.5D-01, -7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.719474 1 C py 101 21.726162 4 C s
208 -18.477878 9 N s 160 -13.326214 6 C px
15 12.770796 1 C px 17 12.191403 1 C pz
131 11.924064 5 C px 74 11.686659 3 C py
46 -8.991471 2 C pz 132 8.786188 5 C py
Vector 127 Occ=0.000000D+00 E= 2.628676D-01
MO Center= -3.3D-01, 1.8D-02, -9.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.881482 1 C py 101 18.629210 4 C s
237 -18.590122 10 C s 266 -10.507669 11 N s
132 8.030706 5 C py 295 -7.411311 12 N s
17 7.277767 1 C pz 14 5.912947 1 C s
72 5.912826 3 C s 45 5.016864 2 C py
Vector 128 Occ=0.000000D+00 E= 2.707110D-01
MO Center= 8.2D-02, 4.0D-01, -2.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.572982 9 N s 44 -9.084284 2 C px
237 -8.305685 10 C s 16 -7.990005 1 C py
15 6.998167 1 C px 46 6.086948 2 C pz
295 -5.950240 12 N s 17 -5.627106 1 C pz
266 -5.566914 11 N s 132 -5.296681 5 C py
Vector 129 Occ=0.000000D+00 E= 2.783008D-01
MO Center= 8.5D-02, -1.0D+00, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.760138 9 N s 266 -8.012789 11 N s
15 7.577175 1 C px 17 7.472180 1 C pz
353 -7.434832 14 N s 162 -6.507654 6 C pz
46 -6.020380 2 C pz 131 5.174952 5 C px
160 -4.981991 6 C px 499 4.843000 21 O s
Vector 130 Occ=0.000000D+00 E= 2.790743D-01
MO Center= -3.8D-01, -1.6D-01, 4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 16.423287 1 C pz 46 -11.473177 2 C pz
162 -9.988810 6 C pz 237 -9.230377 10 C s
295 7.915728 12 N s 161 6.037450 6 C py
233 -5.733490 10 C s 211 -5.686745 9 N pz
103 5.232083 4 C py 75 4.978927 3 C pz
Vector 131 Occ=0.000000D+00 E= 2.841478D-01
MO Center= 1.1D-01, 1.8D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.005851 9 N s 16 -20.470070 1 C py
101 -17.166815 4 C s 353 15.050345 14 N s
15 -13.658474 1 C px 161 -11.865870 6 C py
355 7.723312 14 N py 103 -6.952861 4 C py
441 -6.744902 19 O s 131 -6.511751 5 C px
Vector 132 Occ=0.000000D+00 E= 2.908206D-01
MO Center= 4.3D-01, -3.0D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.055808 14 N s 161 -7.264066 6 C py
73 6.880148 3 C px 441 -6.542952 19 O s
355 6.084382 14 N py 44 -5.985029 2 C px
237 5.672031 10 C s 14 -5.616119 1 C s
268 -5.552591 11 N py 162 5.020786 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.938867D-01
MO Center= -2.6D-01, -1.6D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.288457 3 C px 131 10.589948 5 C px
15 9.243238 1 C px 353 -8.232907 14 N s
102 -7.457107 4 C px 266 6.133360 11 N s
178 6.070939 7 H s 188 -6.047566 8 H s
160 -5.815075 6 C px 44 -5.263717 2 C px
Vector 134 Occ=0.000000D+00 E= 2.969458D-01
MO Center= -9.1D-01, -4.3D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.413004 12 N s 266 -8.960981 11 N s
43 -7.483577 2 C s 16 7.163861 1 C py
101 7.047922 4 C s 132 6.723446 5 C py
15 5.547363 1 C px 74 5.464096 3 C py
46 -5.407893 2 C pz 45 -5.353081 2 C py
Vector 135 Occ=0.000000D+00 E= 2.975152D-01
MO Center= -3.7D-01, -6.7D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.610689 1 C py 208 -15.439325 9 N s
101 12.537537 4 C s 160 -10.932363 6 C px
131 9.463129 5 C px 15 8.512048 1 C px
324 6.076487 13 O s 237 -5.762784 10 C s
103 5.327960 4 C py 43 -5.202752 2 C s
Vector 136 Occ=0.000000D+00 E= 3.021615D-01
MO Center= 7.1D-01, -5.3D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.051453 14 N s 15 -6.856641 1 C px
355 -5.614444 14 N py 412 -5.157416 18 O s
44 4.934953 2 C px 160 4.897508 6 C px
266 4.546770 11 N s 208 -4.323454 9 N s
10 3.954362 1 C s 354 -3.774272 14 N px
Vector 137 Occ=0.000000D+00 E= 3.129803D-01
MO Center= -3.0D-01, 8.3D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.149161 11 N s 208 -16.288323 9 N s
295 -11.049538 12 N s 15 -10.743502 1 C px
237 9.624346 10 C s 44 7.593491 2 C px
101 -6.947328 4 C s 73 -6.685864 3 C px
296 -6.125729 12 N px 161 -5.630361 6 C py
Vector 138 Occ=0.000000D+00 E= 3.134861D-01
MO Center= 8.0D-01, 5.2D-01, -5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.984503 14 N s 295 -3.546268 12 N s
267 3.455252 11 N px 209 -3.376021 9 N px
39 3.182877 2 C s 45 -3.144960 2 C py
269 3.087331 11 N pz 132 3.066695 5 C py
208 3.047185 9 N s 159 -2.996689 6 C s
Vector 139 Occ=0.000000D+00 E= 3.148147D-01
MO Center= -3.6D-01, -6.6D-01, -2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.407857 1 C py 208 -14.505199 9 N s
101 12.029119 4 C s 160 -9.197773 6 C px
15 8.910500 1 C px 43 -8.126556 2 C s
296 8.155903 12 N px 74 7.819596 3 C py
324 -7.092855 13 O s 295 7.025223 12 N s
Vector 140 Occ=0.000000D+00 E= 3.174312D-01
MO Center= 4.1D-01, 1.2D-01, -6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.192253 6 C py 210 7.427433 9 N py
266 -6.897972 11 N s 132 -6.059699 5 C py
354 -5.336923 14 N px 208 -4.454975 9 N s
209 -3.786838 9 N px 160 3.695869 6 C px
46 -3.626006 2 C pz 73 3.340233 3 C px
Vector 141 Occ=0.000000D+00 E= 3.209858D-01
MO Center= -5.5D-02, 3.5D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.395102 9 N s 266 -15.911841 11 N s
44 10.164089 2 C px 15 -8.834996 1 C px
160 7.799809 6 C px 17 -7.683590 1 C pz
269 7.675742 11 N pz 45 -7.268357 2 C py
295 6.776555 12 N s 211 5.568181 9 N pz
Vector 142 Occ=0.000000D+00 E= 3.258271D-01
MO Center= 4.8D-01, 7.8D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.568286 11 N s 208 -18.017473 9 N s
211 -11.314509 9 N pz 161 -8.873267 6 C py
268 -8.539050 11 N py 269 -8.038090 11 N pz
101 -7.772449 4 C s 103 -5.877511 4 C py
297 -5.119499 12 N py 14 -4.850713 1 C s
Vector 143 Occ=0.000000D+00 E= 3.333306D-01
MO Center= 3.2D-02, 1.3D+00, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.332211 11 N s 101 -8.526207 4 C s
211 -7.973161 9 N pz 295 6.778800 12 N s
16 -6.357422 1 C py 237 -6.066065 10 C s
210 -5.185529 9 N py 17 4.904448 1 C pz
132 -4.377659 5 C py 45 -4.250519 2 C py
Vector 144 Occ=0.000000D+00 E= 3.357501D-01
MO Center= -5.0D-01, 1.9D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 15.786582 9 N py 237 -13.921571 10 C s
101 12.967121 4 C s 266 -10.665000 11 N s
16 9.465818 1 C py 160 -9.021841 6 C px
353 8.644844 14 N s 44 8.462736 2 C px
208 -7.575540 9 N s 45 7.266569 2 C py
Vector 145 Occ=0.000000D+00 E= 3.401202D-01
MO Center= -3.6D-01, -5.2D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.450302 6 C px 295 6.321701 12 N s
74 -6.236695 3 C py 441 -4.560933 19 O s
131 -4.510468 5 C px 15 -4.329016 1 C px
268 4.291338 11 N py 353 4.229912 14 N s
266 -4.184333 11 N s 103 4.006655 4 C py
Vector 146 Occ=0.000000D+00 E= 3.481631D-01
MO Center= 2.7D-01, -2.1D-01, -4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.546433 11 N s 16 -36.805671 1 C py
101 -35.773427 4 C s 160 13.415545 6 C px
159 10.733067 6 C s 14 -10.578451 1 C s
237 10.144303 10 C s 43 10.036744 2 C s
211 -9.610357 9 N pz 132 -9.150009 5 C py
Vector 147 Occ=0.000000D+00 E= 3.496486D-01
MO Center= 2.8D-01, -5.4D-01, -1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.858907 11 N s 237 -10.804285 10 C s
208 -9.877425 9 N s 353 9.047528 14 N s
15 -7.935018 1 C px 441 -7.922504 19 O s
355 7.474198 14 N py 324 6.520195 13 O s
44 6.279348 2 C px 354 -6.228791 14 N px
Vector 148 Occ=0.000000D+00 E= 3.567307D-01
MO Center= 8.2D-01, -2.3D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.733780 6 C px 15 -8.556642 1 C px
16 -8.130699 1 C py 355 6.268506 14 N py
354 -5.590572 14 N px 43 5.286217 2 C s
131 -4.912513 5 C px 101 -4.767171 4 C s
441 -4.750487 19 O s 324 -4.565390 13 O s
Vector 149 Occ=0.000000D+00 E= 3.597704D-01
MO Center= -1.2D+00, -2.2D-01, -3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.825608 11 N s 16 17.657838 1 C py
208 -16.029084 9 N s 44 14.852062 2 C px
353 12.663718 14 N s 45 -11.349367 2 C py
159 -10.487372 6 C s 15 -7.055730 1 C px
74 6.720602 3 C py 211 -6.177030 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.648526D-01
MO Center= 1.8D-01, 9.5D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 29.757880 11 N s 208 -19.637544 9 N s
211 -12.809498 9 N pz 295 10.558955 12 N s
101 -10.460999 4 C s 268 -9.811393 11 N py
160 -7.534361 6 C px 15 7.455201 1 C px
16 -6.960967 1 C py 14 -5.662617 1 C s
Vector 151 Occ=0.000000D+00 E= 3.680192D-01
MO Center= -2.7D-01, 8.7D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.515935 11 N s 208 -10.784116 9 N s
353 8.784994 14 N s 237 -8.197593 10 C s
160 -8.084057 6 C px 210 -7.555982 9 N py
161 -6.855914 6 C py 297 6.836897 12 N py
295 6.739980 12 N s 211 -6.019142 9 N pz
Vector 152 Occ=0.000000D+00 E= 3.696758D-01
MO Center= 5.7D-01, -3.1D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.535040 1 C py 266 -17.684691 11 N s
101 17.068642 4 C s 103 16.229117 4 C py
45 14.004139 2 C py 161 12.452020 6 C py
295 -10.506038 12 N s 14 8.842694 1 C s
237 -8.469995 10 C s 74 -8.285308 3 C py
Vector 153 Occ=0.000000D+00 E= 3.771293D-01
MO Center= -3.3D-01, -4.6D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.725549 2 C py 295 -10.521381 12 N s
103 9.407078 4 C py 16 7.676644 1 C py
208 -7.683750 9 N s 17 7.334548 1 C pz
74 -7.253268 3 C py 44 -6.351674 2 C px
268 5.461029 11 N py 441 5.302533 19 O s
Vector 154 Occ=0.000000D+00 E= 3.847081D-01
MO Center= 3.7D-02, 9.9D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.220459 1 C py 208 -25.990164 9 N s
101 25.096177 4 C s 266 -19.795769 11 N s
103 14.681544 4 C py 45 11.267411 2 C py
499 9.546552 21 O s 161 9.368574 6 C py
72 9.279568 3 C s 353 -8.933576 14 N s
Vector 155 Occ=0.000000D+00 E= 3.877199D-01
MO Center= 2.1D-01, 6.6D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 50.153439 11 N s 101 -40.158401 4 C s
16 -35.540647 1 C py 237 20.187077 10 C s
211 -16.275521 9 N pz 268 -13.754011 11 N py
132 -13.617289 5 C py 14 -12.924278 1 C s
44 -12.774910 2 C px 208 -11.942118 9 N s
Vector 156 Occ=0.000000D+00 E= 3.954468D-01
MO Center= -7.9D-01, 8.9D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 27.414203 12 N s 16 24.424349 1 C py
101 24.387846 4 C s 160 -17.656448 6 C px
266 -13.860778 11 N s 43 -13.502921 2 C s
567 -12.126226 24 O s 353 11.644840 14 N s
15 10.211389 1 C px 237 -9.660542 10 C s
Vector 157 Occ=0.000000D+00 E= 4.029453D-01
MO Center= 4.4D-01, 5.6D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.661980 1 C py 208 -18.290469 9 N s
353 -15.555157 14 N s 101 14.696435 4 C s
15 13.381736 1 C px 160 -12.425816 6 C px
470 -9.778572 20 O s 268 -8.078849 11 N py
131 7.253535 5 C px 441 6.535806 19 O s
Vector 158 Occ=0.000000D+00 E= 4.066550D-01
MO Center= 2.6D-01, 5.9D-01, 7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 23.118287 14 N s 16 20.788546 1 C py
208 -20.660308 9 N s 44 15.829369 2 C px
101 14.853007 4 C s 17 12.198836 1 C pz
160 -9.730966 6 C px 159 -9.424161 6 C s
132 9.173365 5 C py 46 -9.107389 2 C pz
Vector 159 Occ=0.000000D+00 E= 4.144371D-01
MO Center= -9.2D-02, 5.6D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 22.802823 12 N s 160 19.776779 6 C px
208 17.719418 9 N s 101 -15.224642 4 C s
15 -15.044051 1 C px 16 -14.622204 1 C py
44 14.515547 2 C px 353 -14.095797 14 N s
296 -10.334445 12 N px 567 -10.151836 24 O s
Vector 160 Occ=0.000000D+00 E= 4.164761D-01
MO Center= 4.8D-01, 2.3D-01, 6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 29.837713 9 N s 353 22.290816 14 N s
16 -22.066302 1 C py 101 -14.803599 4 C s
266 -14.534663 11 N s 237 10.397971 10 C s
269 9.545827 11 N pz 295 9.147776 12 N s
412 -8.575071 18 O s 210 7.331946 9 N py
Vector 161 Occ=0.000000D+00 E= 4.278666D-01
MO Center= -1.9D-01, 7.9D-02, 6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.750560 11 N s 353 -14.353707 14 N s
101 -12.760346 4 C s 211 -12.179795 9 N pz
16 -11.260318 1 C py 160 10.608073 6 C px
17 9.745527 1 C pz 295 9.176879 12 N s
210 8.870975 9 N py 441 8.295095 19 O s
Vector 162 Occ=0.000000D+00 E= 4.384992D-01
MO Center= -3.2D-01, 4.7D-02, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.731737 6 C px 15 -9.757182 1 C px
266 -9.719736 11 N s 44 7.939736 2 C px
237 7.546069 10 C s 162 -6.457786 6 C pz
210 -5.850934 9 N py 68 -5.771615 3 C s
356 5.729886 14 N pz 470 5.699942 20 O s
Vector 163 Occ=0.000000D+00 E= 4.449572D-01
MO Center= 1.4D-01, 3.3D-01, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 12.494870 20 O s 237 -9.697011 10 C s
266 8.951696 11 N s 499 -8.465455 21 O s
16 -8.265787 1 C py 101 -7.803555 4 C s
155 6.624585 6 C s 39 6.157406 2 C s
268 6.021005 11 N py 126 -5.478185 5 C s
Vector 164 Occ=0.000000D+00 E= 4.480231D-01
MO Center= -9.2D-02, -7.1D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.727601 11 N s 101 -15.111293 4 C s
44 -13.447104 2 C px 470 -11.826982 20 O s
74 -10.182528 3 C py 17 -9.940435 1 C pz
16 -9.814467 1 C py 46 9.409356 2 C pz
353 8.846797 14 N s 160 -8.695957 6 C px
Vector 165 Occ=0.000000D+00 E= 4.584642D-01
MO Center= -2.9D-01, -5.4D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.493269 1 C py 101 15.196169 4 C s
208 -11.999273 9 N s 538 -7.911053 23 O s
237 -6.645152 10 C s 441 6.042697 19 O s
74 5.921727 3 C py 72 5.427703 3 C s
132 4.646556 5 C py 73 -4.592942 3 C px
Vector 166 Occ=0.000000D+00 E= 4.639198D-01
MO Center= -3.9D-02, -6.5D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.807272 12 N s 266 12.652993 11 N s
441 -11.520691 19 O s 353 10.626260 14 N s
538 -9.390755 23 O s 10 -8.721350 1 C s
68 -8.068065 3 C s 499 -7.757028 21 O s
355 7.346054 14 N py 45 -6.984595 2 C py
Vector 167 Occ=0.000000D+00 E= 4.665065D-01
MO Center= -1.1D+00, -1.5D-01, 9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 15.731980 23 O s 295 -11.274618 12 N s
567 -8.841221 24 O s 297 -7.801131 12 N py
44 -7.667697 2 C px 45 7.377107 2 C py
160 -7.411832 6 C px 298 -7.057888 12 N pz
15 6.353520 1 C px 39 -4.986588 2 C s
Vector 168 Occ=0.000000D+00 E= 4.750412D-01
MO Center= 1.8D-01, 2.1D-01, -4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.392647 9 N py 353 12.143132 14 N s
538 11.295979 23 O s 441 -10.777747 19 O s
16 9.367502 1 C py 101 9.193741 4 C s
160 -9.004718 6 C px 266 -8.593148 11 N s
295 -8.601819 12 N s 39 7.282759 2 C s
Vector 169 Occ=0.000000D+00 E= 4.795887D-01
MO Center= -1.7D-01, -6.4D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.912234 19 O s 567 -12.692088 24 O s
44 10.258019 2 C px 295 10.029571 12 N s
16 9.861870 1 C py 297 -8.990707 12 N py
412 -8.813409 18 O s 68 -8.561718 3 C s
538 7.886016 23 O s 208 -7.839128 9 N s
Vector 170 Occ=0.000000D+00 E= 4.841182D-01
MO Center= 3.8D-01, -3.5D-01, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.137455 11 N s 412 -15.727332 18 O s
160 -14.224443 6 C px 353 12.314418 14 N s
15 10.620022 1 C px 470 -10.447236 20 O s
567 9.943454 24 O s 44 -9.891369 2 C px
354 8.843954 14 N px 355 -8.700436 14 N py
Vector 171 Occ=0.000000D+00 E= 4.938865D-01
MO Center= -3.3D-01, 6.4D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.920396 11 N s 16 -23.186142 1 C py
101 -21.463128 4 C s 499 -16.978971 21 O s
268 11.749776 11 N py 470 10.526414 20 O s
538 10.141457 23 O s 237 9.298711 10 C s
210 -8.762116 9 N py 155 -8.599238 6 C s
Vector 172 Occ=0.000000D+00 E= 5.009109D-01
MO Center= -5.3D-01, 2.0D-02, -5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 12.828769 24 O s 295 -11.802613 12 N s
499 -9.571138 21 O s 44 -8.966283 2 C px
237 8.230536 10 C s 266 7.709522 11 N s
101 -7.568149 4 C s 16 -7.241857 1 C py
470 7.134632 20 O s 296 6.868925 12 N px
center of mass
--------------
x = -0.05683380 y = -0.03018509 z = 0.02990566
moments of inertia (a.u.)
------------------
4046.920521051319 -165.144323177072 539.976148630768
-165.144323177072 3681.532429883659 -526.310099524470
539.976148630768 -526.310099524470 6171.689687654404
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.229610 4.446051 4.446051 -9.121712
1 0 1 0 -2.196687 1.717898 1.717898 -5.632483
1 0 0 1 -1.573179 -0.264327 -0.264327 -1.044525
2 2 0 0 -88.962564 -780.522357 -780.522357 1472.082151
2 1 1 0 -5.432132 -40.115921 -40.115921 74.799710
2 1 0 1 0.722188 135.797402 135.797402 -270.872616
2 0 2 0 -67.780991 -900.383034 -900.383034 1732.985076
2 0 1 1 -3.738975 -128.145896 -128.145896 252.552818
2 0 0 2 -79.314952 -240.934774 -240.934774 402.554595
Line search:
step= 1.00 grad=-1.6D-05 hess= 5.6D-06 energy= -1015.931703 mode=downhill
new step= 1.39 predicted energy= -1015.931704
--------
Step 20
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07845289 0.06394263 -0.17829590
2 C 6.0000 -1.28177167 -0.59825815 0.10850856
3 C 6.0000 -1.41999182 -1.97148919 0.03357556
4 C 6.0000 -0.31721149 -2.75429075 -0.29312768
5 C 6.0000 0.89890058 -2.14323975 -0.57870346
6 C 6.0000 0.98707964 -0.76310551 -0.54379659
7 H 1.0000 -2.37448130 -2.43064853 0.23573866
8 H 1.0000 1.77835059 -2.71950777 -0.82765524
9 N 7.0000 0.07193315 1.46696302 -0.10435635
10 C 6.0000 -0.42743727 2.39669081 -1.11086234
11 N 7.0000 0.50327530 1.98984552 1.10006011
12 N 7.0000 -2.49399552 0.15441182 0.51540586
13 O 8.0000 -0.49620540 -4.09585911 -0.32169722
14 N 7.0000 2.29500896 -0.18547022 -0.92591703
15 H 1.0000 -1.25193879 2.98710851 -0.71664969
16 H 1.0000 -0.76218305 1.80476328 -1.95779960
17 H 1.0000 0.37324634 3.05632866 -1.43612352
18 O 8.0000 3.29044122 -0.77863556 -0.53967895
19 O 8.0000 2.28600364 0.81343340 -1.62876031
20 O 8.0000 0.86593608 1.18660544 1.95192276
21 O 8.0000 0.50203926 3.20554561 1.19179850
22 H 1.0000 0.32648406 -4.54836422 -0.53576576
23 O 8.0000 -2.34233675 1.18890294 1.14373395
24 O 8.0000 -3.57079288 -0.33087654 0.19838204
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3525862401
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.1266151530 -5.6231422955 -1.0440960901
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.32197E-07
Largest S eigenvalue : 6.03104E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.32D-07 5.35D-07 5.61D-07 2.06D-06 4.14D-06 6.03D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 7606.5
Time prior to 1st pass: 7606.5
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9316935284 -2.44D+03 2.95D-05 7.20D-05 7631.7
d= 0,ls=0.0,diis 2 -1015.9317036248 -1.01D-05 6.56D-06 2.93D-06 7653.4
d= 0,ls=0.0,diis 3 -1015.9317025422 1.08D-06 4.92D-06 1.52D-05 7675.0
d= 0,ls=0.0,diis 4 -1015.9317039366 -1.39D-06 1.10D-06 2.91D-07 7696.7
d= 0,ls=0.0,diis 5 -1015.9317039442 -7.65D-09 6.33D-07 2.11D-07 7718.3
Total DFT energy = -1015.931703944198
One electron energy = -4216.868736512090
Coulomb energy = 1904.450097759156
Exchange-Corr. energy = -127.865651431401
Nuclear repulsion energy = 1424.352586240137
Numeric. integr. density = 131.999941892223
Total iterative time = 111.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023649D+01
MO Center= -4.3D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273878D+00
MO Center= 1.6D+00, 1.1D-02, -6.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.351612 14 N s 404 0.239375 18 O s
433 0.239926 19 O s 287 0.162123 12 N s
349 0.156119 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273348D+00
MO Center= -1.8D+00, 2.3D-01, 3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.352384 12 N s 530 0.242320 23 O s
559 0.238386 24 O s 345 -0.164604 14 N s
291 0.153945 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262544D+00
MO Center= 5.3D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400943 11 N s 491 0.250289 21 O s
462 0.238895 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129879D+00
MO Center= -3.4D-01, -3.9D+00, -3.5D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505015 13 O s 320 0.349401 13 O s
312 -0.171459 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101567D+00
MO Center= 2.5D+00, -5.5D-02, -9.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.353279 18 O s 433 0.353312 19 O s
408 -0.241937 18 O s 437 0.242079 19 O s
347 0.154923 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100564D+00
MO Center= -2.7D+00, 3.1D-01, 5.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353845 24 O s 530 -0.350591 23 O s
534 -0.247193 23 O s 563 0.245903 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080672D+00
MO Center= 6.0D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350160 21 O s 462 -0.347833 20 O s
466 -0.256726 20 O s 495 0.253485 21 O s
260 0.202957 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016040D+00
MO Center= 9.8D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401553 9 N s 204 0.245320 9 N s
6 0.178388 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415599D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220473 6 C s 35 0.213811 2 C s
122 0.184755 5 C s 64 0.179963 3 C s
200 -0.155151 9 N s
Vector 28 Occ=2.000000D+00 E=-8.767490D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262956 2 C s 151 -0.256155 6 C s
353 0.165222 14 N s 64 0.163881 3 C s
295 -0.161570 12 N s 122 -0.157177 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349399D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278582 4 C s 6 -0.179867 1 C s
64 0.171383 3 C s 122 0.171691 5 C s
Vector 30 Occ=2.000000D+00 E=-7.739476D-01
MO Center= -5.3D-03, 1.1D+00, -5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.204337 10 C s 258 -0.197508 11 N s
6 0.169103 1 C s
Vector 31 Occ=2.000000D+00 E=-7.705041D-01
MO Center= -2.6D-01, 9.9D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.305096 10 C s 6 -0.195245 1 C s
10 -0.154987 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563392D-01
MO Center= 4.8D-02, -1.5D+00, -3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280217 5 C s 64 -0.260913 3 C s
345 -0.161465 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990741D-01
MO Center= -4.4D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217991 4 C s 318 0.156915 13 O py
Vector 34 Occ=2.000000D+00 E=-6.493129D-01
MO Center= -2.3D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.146823 12 N s 8 -0.142848 1 C py
151 0.138294 6 C s
Vector 35 Occ=2.000000D+00 E=-6.389436D-01
MO Center= 1.9D-01, -2.8D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218821 14 N s 408 -0.170224 18 O s
404 -0.165891 18 O s 437 -0.165558 19 O s
433 -0.160106 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186979D-01
MO Center= 6.3D-02, -9.6D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154088 19 O s
Vector 37 Occ=2.000000D+00 E=-5.976723D-01
MO Center= -3.7D-01, -3.5D-01, -7.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.228398 9 N s 534 -0.175201 23 O s
530 -0.152081 23 O s 266 -0.150921 11 N s
Vector 38 Occ=2.000000D+00 E=-5.867149D-01
MO Center= 5.9D-01, 1.4D+00, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.291739 9 N s 466 -0.258702 20 O s
462 -0.238933 20 O s 258 0.233870 11 N s
495 -0.228120 21 O s 491 -0.204706 21 O s
266 -0.186000 11 N s 262 0.156091 11 N s
Vector 39 Occ=2.000000D+00 E=-5.801541D-01
MO Center= -8.5D-03, -1.1D-03, 9.7D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.202830 9 N s 353 0.164740 14 N s
290 0.156884 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731816D-01
MO Center= -7.8D-01, -3.2D-01, 3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.205944 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.671659D-01
MO Center= 2.1D-01, 1.4D+00, 7.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.269873 11 N px 255 0.177899 11 N px
263 0.165481 11 N px
Vector 42 Occ=2.000000D+00 E=-5.634656D-01
MO Center= 1.7D+00, -1.2D-01, -6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.242977 14 N pz 435 0.169246 19 O py
437 0.164611 19 O s 408 -0.161779 18 O s
344 0.159878 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.584548D-01
MO Center= -1.8D+00, -6.9D-01, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.236647 24 O s 559 0.199381 24 O s
288 0.179049 12 N px 560 -0.169117 24 O px
Vector 44 Occ=2.000000D+00 E=-5.548873D-01
MO Center= -7.1D-02, 1.6D+00, 3.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178957 21 O s 491 0.150540 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492031D-01
MO Center= 9.6D-01, -9.3D-02, -4.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202294 14 N py 437 -0.188813 19 O s
408 0.161748 18 O s
Vector 46 Occ=2.000000D+00 E=-5.313727D-01
MO Center= 8.1D-02, -3.7D-01, 4.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.158828 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158446D-01
MO Center= -2.2D-01, 5.8D-01, 6.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.170918 20 O s 495 -0.166738 21 O s
260 0.156108 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870487D-01
MO Center= -5.7D-01, -3.8D-01, -1.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155934 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804367D-01
MO Center= -3.1D-01, -2.5D+00, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.232266 13 O pz 101 -0.218544 4 C s
16 -0.209844 1 C py 96 0.200839 4 C pz
323 0.201806 13 O pz 266 0.193732 11 N s
315 0.158260 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.719900D-01
MO Center= -5.1D-02, -9.6D-01, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.138057 3 C px 230 0.134651 10 C px
186 0.129661 8 H s
Vector 51 Occ=2.000000D+00 E=-4.573808D-01
MO Center= -3.3D-01, 1.2D+00, -7.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.196228 10 C px 370 -0.165898 15 H s
Vector 52 Occ=2.000000D+00 E=-4.449641D-01
MO Center= -3.3D-01, 1.8D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223208 10 C py 380 -0.217157 16 H s
266 0.183801 11 N s 227 0.159707 10 C py
235 0.151110 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360415D-01
MO Center= -4.0D-01, -3.2D+00, -3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255772 13 O px 320 -0.221146 13 O s
321 0.200873 13 O px 313 0.179220 13 O px
94 -0.169012 4 C px 98 -0.161730 4 C px
Vector 54 Occ=2.000000D+00 E=-4.149381D-01
MO Center= -2.0D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.249394 11 N s 319 -0.224954 13 O pz
101 -0.201697 4 C s 323 -0.200363 13 O pz
16 -0.184186 1 C py 9 0.160477 1 C pz
154 0.155846 6 C pz 315 -0.153617 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.611250D-01
MO Center= -1.4D-02, -6.1D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.194206 18 O py 561 0.177309 24 O py
410 0.176046 18 O py 565 0.161733 24 O py
Vector 56 Occ=2.000000D+00 E=-3.567841D-01
MO Center= 2.1D+00, 1.8D-01, -9.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.320823 1 C py 101 0.240416 4 C s
436 0.239768 19 O pz 440 0.221241 19 O pz
407 -0.219245 18 O pz 160 -0.208998 6 C px
411 -0.195314 18 O pz 155 -0.167903 6 C s
208 -0.165204 9 N s 432 0.165480 19 O pz
Vector 57 Occ=2.000000D+00 E=-3.558780D-01
MO Center= -1.8D+00, 5.2D-01, 4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.221458 23 O pz 531 -0.212337 23 O px
537 0.206428 23 O pz 535 -0.199796 23 O px
529 0.153520 23 O pz 39 0.151620 2 C s
Vector 58 Occ=2.000000D+00 E=-3.528115D-01
MO Center= -1.4D+00, 3.7D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.228696 12 N s 562 0.207930 24 O pz
44 0.204896 2 C px 566 0.191981 24 O pz
434 0.174747 19 O px 45 -0.171300 2 C py
438 0.161822 19 O px 533 -0.159396 23 O pz
531 -0.153948 23 O px 353 0.150647 14 N s
Vector 59 Occ=2.000000D+00 E=-3.502031D-01
MO Center= 1.0D+00, 2.1D-01, -6.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.233405 19 O px 438 0.217454 19 O px
160 -0.173914 6 C px 430 0.163475 19 O px
407 -0.153835 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.444209D-01
MO Center= 4.8D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.408948 9 N s 494 0.276665 21 O pz
498 0.251825 21 O pz 16 -0.233024 1 C py
465 0.209900 20 O pz 101 -0.195091 4 C s
490 0.194027 21 O pz 469 0.181273 20 O pz
461 0.150481 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362383D-01
MO Center= -4.5D-01, -6.5D-02, -6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.219007 24 O py 565 0.197706 24 O py
531 0.179807 23 O px 406 -0.173943 18 O py
535 0.168107 23 O px 410 -0.154661 18 O py
557 0.152417 24 O py
Vector 62 Occ=2.000000D+00 E=-3.280568D-01
MO Center= 4.5D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.281198 20 O px 492 0.281583 21 O px
467 -0.255047 20 O px 496 0.254890 21 O px
459 -0.193609 20 O px 488 0.193760 21 O px
101 0.175764 4 C s 16 0.163920 1 C py
208 -0.160213 9 N s
Vector 63 Occ=2.000000D+00 E=-3.202773D-01
MO Center= 6.5D-02, -6.3D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.160382 19 O px 208 0.159348 9 N s
38 0.153925 2 C pz 266 -0.153581 11 N s
438 0.154299 19 O px 125 -0.152294 5 C pz
Vector 64 Occ=2.000000D+00 E=-3.177427D-01
MO Center= 3.8D-01, 7.5D-01, 9.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.237412 20 O py 468 0.211960 20 O py
494 -0.208675 21 O pz 266 -0.204159 11 N s
10 0.195167 1 C s 498 -0.196125 21 O pz
460 0.166723 20 O py 469 0.160008 20 O pz
208 0.151199 9 N s
Vector 65 Occ=2.000000D+00 E=-2.979866D-01
MO Center= 9.4D-02, 1.2D+00, 7.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.298276 9 N px 205 0.292577 9 N px
197 0.200873 9 N px 11 -0.160268 1 C px
Vector 66 Occ=2.000000D+00 E=-2.913050D-01
MO Center= 3.2D-02, -2.9D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.173630 1 C pz 319 0.165726 13 O pz
323 0.158940 13 O pz
Vector 67 Occ=0.000000D+00 E=-1.326342D-01
MO Center= -8.7D-01, -5.2D-01, -1.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.272080 1 C py 101 0.216583 4 C s
294 -0.217167 12 N pz 266 -0.210728 11 N s
129 -0.193305 5 C pz 290 -0.192324 12 N pz
71 0.182428 3 C pz 537 0.174963 23 O pz
566 0.169057 24 O pz 133 -0.167471 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.252023D-01
MO Center= 7.1D-01, -1.0D-01, -4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.240265 1 C py 352 -0.239420 14 N pz
101 0.227103 4 C s 13 0.223130 1 C pz
348 -0.208925 14 N pz 266 -0.205601 11 N s
411 0.187370 18 O pz 440 0.175293 19 O pz
210 0.167336 9 N py 351 -0.167284 14 N py
Vector 69 Occ=0.000000D+00 E=-6.597768D-02
MO Center= 4.9D-01, 1.2D+00, 7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.463287 14 N s 263 0.377785 11 N px
259 0.319689 11 N px 17 0.230878 1 C pz
496 -0.231096 21 O px 467 -0.223639 20 O px
255 0.214235 11 N px 492 -0.197672 21 O px
266 -0.189854 11 N s 295 -0.184286 12 N s
Vector 70 Occ=0.000000D+00 E=-6.049409D-02
MO Center= 2.9D-01, -3.8D-01, -2.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.352834 1 C py 100 -0.315260 4 C pz
17 -0.309602 1 C pz 160 -0.310858 6 C px
162 0.269523 6 C pz 208 -0.249029 9 N s
266 0.243997 11 N s 237 -0.230913 10 C s
96 -0.219618 4 C pz 158 0.220660 6 C pz
Vector 71 Occ=0.000000D+00 E=-5.570309D-02
MO Center= -6.1D-01, -8.4D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.468478 5 C pz 162 0.470054 6 C pz
42 -0.344142 2 C pz 46 -0.338266 2 C pz
129 -0.271298 5 C pz 158 0.252748 6 C pz
353 0.247412 14 N s 38 -0.226144 2 C pz
294 0.216860 12 N pz 75 0.212979 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.070790D-02
MO Center= 9.2D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.218574 8 H s 518 1.072036 22 H s
131 -0.876158 5 C px 101 -0.664727 4 C s
517 0.627127 22 H s 160 0.552347 6 C px
103 0.509331 4 C py 295 -0.483833 12 N s
44 -0.455224 2 C px 97 -0.424394 4 C s
Vector 73 Occ=0.000000D+00 E=-1.242430D-02
MO Center= -1.0D+00, 5.1D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.224354 10 C s 382 -2.243003 16 H s
208 -1.362577 9 N s 178 -1.323946 7 H s
233 1.125096 10 C s 353 1.103248 14 N s
73 -1.065117 3 C px 160 -0.856305 6 C px
44 0.825945 2 C px 74 -0.720054 3 C py
Vector 74 Occ=0.000000D+00 E= 2.165788D-03
MO Center= 7.2D-01, -1.8D+00, -9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.488828 8 H s 131 -2.735113 5 C px
73 -2.345112 3 C px 178 -2.347732 7 H s
16 -2.287899 1 C py 101 -1.838179 4 C s
237 -1.629531 10 C s 208 1.610586 9 N s
15 -1.551927 1 C px 160 1.454360 6 C px
Vector 75 Occ=0.000000D+00 E= 5.954900D-03
MO Center= -2.4D+00, -2.0D+00, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.110963 7 H s 73 2.924507 3 C px
44 -1.581367 2 C px 15 1.528425 1 C px
72 -1.509469 3 C s 131 1.163675 5 C px
160 -1.092518 6 C px 101 -1.085398 4 C s
382 -1.070065 16 H s 353 1.044190 14 N s
Vector 76 Occ=0.000000D+00 E= 1.101367D-02
MO Center= 3.1D-01, 3.2D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.809251 10 C s 188 3.368446 8 H s
160 2.817093 6 C px 131 -2.745419 5 C px
353 -1.633044 14 N s 15 -1.488724 1 C px
392 -1.473827 17 H s 295 -1.454617 12 N s
372 -1.398930 15 H s 103 -1.372572 4 C py
Vector 77 Occ=0.000000D+00 E= 2.713457D-02
MO Center= 1.4D-01, 7.8D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.183270 16 H s 295 2.882233 12 N s
208 -2.128833 9 N s 17 2.006251 1 C pz
392 -1.878222 17 H s 160 -1.616250 6 C px
46 -1.489908 2 C pz 211 -1.342607 9 N pz
269 -1.342036 11 N pz 372 -1.304436 15 H s
Vector 78 Occ=0.000000D+00 E= 3.296440D-02
MO Center= -2.9D-01, 1.2D-01, -9.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.490509 2 C px 160 3.048634 6 C px
295 2.670536 12 N s 353 -2.491403 14 N s
392 2.383773 17 H s 45 -1.904187 2 C py
178 1.581069 7 H s 372 -1.572852 15 H s
188 -1.550839 8 H s 15 -1.132780 1 C px
Vector 79 Occ=0.000000D+00 E= 3.793466D-02
MO Center= -6.4D-01, 3.6D-01, -5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.684226 15 H s 162 1.789943 6 C pz
392 -1.620348 17 H s 16 1.571139 1 C py
133 -1.469789 5 C pz 101 1.320546 4 C s
382 -1.254999 16 H s 295 -1.152332 12 N s
45 1.142444 2 C py 46 1.050588 2 C pz
Vector 80 Occ=0.000000D+00 E= 4.951428D-02
MO Center= -3.8D-01, 1.0D-01, -6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.879162 10 C s 103 3.721497 4 C py
44 -3.014718 2 C px 132 -2.595277 5 C py
101 -2.495752 4 C s 188 -2.093462 8 H s
518 2.055008 22 H s 15 2.016719 1 C px
372 -2.007935 15 H s 16 -1.991805 1 C py
Vector 81 Occ=0.000000D+00 E= 5.693783D-02
MO Center= 4.4D-01, -2.7D+00, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.752471 6 C px 132 2.657687 5 C py
518 2.401728 22 H s 103 2.346331 4 C py
15 -2.179920 1 C px 188 2.069937 8 H s
178 1.986868 7 H s 372 1.993136 15 H s
324 1.921814 13 O s 159 -1.854613 6 C s
Vector 82 Occ=0.000000D+00 E= 6.051890D-02
MO Center= 2.3D-01, -4.7D-01, -9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.343757 6 C px 16 -3.655152 1 C py
237 3.416539 10 C s 208 3.216205 9 N s
353 -3.199379 14 N s 188 -2.993354 8 H s
15 -2.578651 1 C px 392 -2.521641 17 H s
162 -2.239167 6 C pz 178 -2.097300 7 H s
Vector 83 Occ=0.000000D+00 E= 6.788584D-02
MO Center= -8.4D-01, -1.3D+00, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 3.867551 11 N s 295 3.778834 12 N s
16 -3.687690 1 C py 237 3.224335 10 C s
101 -3.196037 4 C s 103 -3.023642 4 C py
44 2.901664 2 C px 45 -2.450748 2 C py
46 -2.418979 2 C pz 162 -2.392316 6 C pz
Vector 84 Occ=0.000000D+00 E= 7.004369D-02
MO Center= -1.2D-02, -7.2D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.744448 1 C py 295 -2.619539 12 N s
372 -2.220458 15 H s 46 2.021250 2 C pz
353 1.904450 14 N s 101 1.885705 4 C s
162 1.847227 6 C pz 382 1.812293 16 H s
266 1.695399 11 N s 470 -1.667999 20 O s
Vector 85 Occ=0.000000D+00 E= 7.528106D-02
MO Center= -1.6D-02, -1.1D+00, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.709760 5 C py 188 3.288660 8 H s
295 -2.872713 12 N s 392 2.370080 17 H s
16 2.305597 1 C py 44 -2.300310 2 C px
382 -2.296468 16 H s 161 -2.205779 6 C py
101 2.159275 4 C s 208 -2.152338 9 N s
Vector 86 Occ=0.000000D+00 E= 8.210870D-02
MO Center= -5.5D-02, -1.7D-01, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.783720 1 C py 160 -4.588654 6 C px
208 -3.436565 9 N s 101 3.183174 4 C s
73 -2.390875 3 C px 103 2.373799 4 C py
178 -2.325764 7 H s 132 2.248885 5 C py
353 2.251478 14 N s 162 1.966920 6 C pz
Vector 87 Occ=0.000000D+00 E= 8.752512D-02
MO Center= 1.3D-01, -7.9D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.037646 10 C s 16 -5.002687 1 C py
101 -4.141481 4 C s 208 -2.977402 9 N s
295 2.386332 12 N s 104 2.341057 4 C pz
266 2.254161 11 N s 239 -2.012604 10 C py
17 1.909233 1 C pz 162 -1.818314 6 C pz
Vector 88 Occ=0.000000D+00 E= 8.926668D-02
MO Center= -9.5D-01, -1.3D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.514046 10 C s 353 5.295865 14 N s
295 -4.281565 12 N s 160 -3.315602 6 C px
208 -3.194623 9 N s 131 2.806640 5 C px
567 2.774528 24 O s 162 2.722041 6 C pz
133 -2.507951 5 C pz 102 -2.434488 4 C px
Vector 89 Occ=0.000000D+00 E= 9.497603D-02
MO Center= 3.0D-01, -9.3D-01, -6.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.435211 1 C py 101 7.416571 4 C s
188 -6.961239 8 H s 208 -6.886755 9 N s
266 -6.371182 11 N s 103 6.103587 4 C py
353 -5.839493 14 N s 131 5.427772 5 C px
44 4.409632 2 C px 161 3.583666 6 C py
Vector 90 Occ=0.000000D+00 E= 9.759641D-02
MO Center= -6.0D-01, -5.7D-01, -8.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.936684 10 C s 15 -6.918848 1 C px
16 -5.823831 1 C py 73 -5.046603 3 C px
160 4.991170 6 C px 131 -4.946357 5 C px
178 -4.608916 7 H s 101 -4.515726 4 C s
74 -4.131658 3 C py 44 3.906832 2 C px
Vector 91 Occ=0.000000D+00 E= 1.035398D-01
MO Center= -9.7D-02, -1.1D+00, -6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.540573 3 C px 131 6.541234 5 C px
178 5.412470 7 H s 188 -4.976862 8 H s
102 -3.518998 4 C px 160 -3.386502 6 C px
74 3.010354 3 C py 353 2.840828 14 N s
15 2.612569 1 C px 44 -2.295295 2 C px
Vector 92 Occ=0.000000D+00 E= 1.067785D-01
MO Center= 4.1D-01, -1.5D-01, -6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.012019 18 O s 295 4.815530 12 N s
353 -3.640760 14 N s 266 3.144865 11 N s
354 -2.561597 14 N px 470 -2.570297 20 O s
355 2.260565 14 N py 46 -1.966038 2 C pz
268 -1.954510 11 N py 239 -1.766307 10 C py
Vector 93 Occ=0.000000D+00 E= 1.108441D-01
MO Center= -1.0D+00, 2.2D-01, -6.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.068596 10 C s 16 6.623465 1 C py
101 5.642350 4 C s 266 -5.067192 11 N s
74 4.754530 3 C py 178 4.709633 7 H s
211 4.236230 9 N pz 73 3.930854 3 C px
103 -3.105281 4 C py 372 -2.904863 15 H s
Vector 94 Occ=0.000000D+00 E= 1.147003D-01
MO Center= -4.8D-01, -7.8D-01, -2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.623070 10 C s 101 -6.782259 4 C s
131 -6.263880 5 C px 160 6.114455 6 C px
208 -5.334948 9 N s 266 5.205343 11 N s
178 5.110640 7 H s 188 5.037101 8 H s
14 -4.721994 1 C s 295 -3.458945 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168789D-01
MO Center= -2.4D-01, 4.5D-01, -5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.493596 10 C s 295 -4.282013 12 N s
382 -3.610413 16 H s 268 3.026088 11 N py
103 2.800113 4 C py 499 -2.776956 21 O s
17 2.719596 1 C pz 211 2.660172 9 N pz
266 -2.667984 11 N s 45 2.549332 2 C py
Vector 96 Occ=0.000000D+00 E= 1.246934D-01
MO Center= 5.4D-01, -1.1D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.343247 11 N py 470 5.056414 20 O s
353 4.333289 14 N s 499 -3.839125 21 O s
15 3.696480 1 C px 16 3.561544 1 C py
101 3.576625 4 C s 160 -3.280689 6 C px
266 -2.554086 11 N s 44 -2.281507 2 C px
Vector 97 Occ=0.000000D+00 E= 1.292808D-01
MO Center= -3.7D-01, 1.3D+00, -8.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.010496 9 N s 266 -8.858147 11 N s
17 -6.693627 1 C pz 382 -5.792939 16 H s
162 5.049939 6 C pz 237 -5.025949 10 C s
46 4.504301 2 C pz 372 4.524957 15 H s
211 4.401026 9 N pz 160 4.222879 6 C px
Vector 98 Occ=0.000000D+00 E= 1.341003D-01
MO Center= 1.8D-01, 5.5D-01, -4.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.826569 1 C py 101 16.707039 4 C s
160 -9.127391 6 C px 237 -8.912986 10 C s
266 -8.769659 11 N s 132 6.031245 5 C py
208 -5.531098 9 N s 43 -5.231222 2 C s
295 4.846998 12 N s 74 4.813162 3 C py
Vector 99 Occ=0.000000D+00 E= 1.355518D-01
MO Center= -9.6D-01, -6.9D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.757381 2 C px 101 7.645647 4 C s
16 7.433903 1 C py 15 -6.549833 1 C px
132 6.109036 5 C py 73 -6.069472 3 C px
567 -6.023921 24 O s 266 -5.164213 11 N s
103 -4.929298 4 C py 45 -4.714138 2 C py
Vector 100 Occ=0.000000D+00 E= 1.367242D-01
MO Center= -4.9D-01, 4.3D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.768141 11 N s 16 -8.599910 1 C py
101 -8.309646 4 C s 208 -6.410405 9 N s
162 6.237346 6 C pz 133 -4.440751 5 C pz
17 -4.383961 1 C pz 382 4.166320 16 H s
392 -4.142550 17 H s 238 4.094519 10 C px
Vector 101 Occ=0.000000D+00 E= 1.458113D-01
MO Center= -6.6D-01, 7.6D-01, -3.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.204269 1 C py 208 -12.082289 9 N s
101 10.935376 4 C s 160 -9.944637 6 C px
353 8.918884 14 N s 237 -8.819770 10 C s
74 5.615279 3 C py 15 5.480410 1 C px
43 -5.299636 2 C s 162 5.283422 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.475968D-01
MO Center= -2.7D-01, -2.1D-01, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.376508 1 C py 101 10.411045 4 C s
44 9.155531 2 C px 15 -7.849573 1 C px
132 7.342008 5 C py 237 -6.815133 10 C s
102 5.796103 4 C px 160 5.738037 6 C px
159 -5.503683 6 C s 266 -5.489210 11 N s
Vector 103 Occ=0.000000D+00 E= 1.543453D-01
MO Center= -2.2D-01, -3.1D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.040757 1 C px 44 -4.550391 2 C px
567 4.403351 24 O s 131 4.289504 5 C px
188 -4.207234 8 H s 46 -3.661209 2 C pz
237 3.545092 10 C s 296 3.555473 12 N px
160 -3.371647 6 C px 295 -3.383073 12 N s
Vector 104 Occ=0.000000D+00 E= 1.557968D-01
MO Center= 3.8D-01, 2.0D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.480880 14 N s 208 -7.691032 9 N s
266 7.578967 11 N s 237 -7.365130 10 C s
160 -6.730004 6 C px 499 -5.516167 21 O s
470 5.447243 20 O s 103 4.596934 4 C py
268 4.459986 11 N py 269 -3.986199 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.590621D-01
MO Center= 4.5D-01, 7.6D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.833373 2 C px 45 -6.621674 2 C py
353 -6.186543 14 N s 441 6.206854 19 O s
295 5.639015 12 N s 392 5.256883 17 H s
16 4.121675 1 C py 132 3.834503 5 C py
74 3.694187 3 C py 73 -3.652090 3 C px
Vector 106 Occ=0.000000D+00 E= 1.656502D-01
MO Center= -2.5D-01, 2.9D-01, -8.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.833789 1 C py 101 13.998962 4 C s
266 -10.734748 11 N s 74 8.263360 3 C py
295 -7.626319 12 N s 132 7.089883 5 C py
160 -6.286707 6 C px 237 -5.788159 10 C s
103 -4.697695 4 C py 441 -4.552312 19 O s
Vector 107 Occ=0.000000D+00 E= 1.723262D-01
MO Center= 7.3D-01, 1.7D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.134605 9 N s 412 -6.960932 18 O s
266 -6.660895 11 N s 46 5.908034 2 C pz
355 -4.510846 14 N py 103 4.202058 4 C py
441 4.118824 19 O s 538 4.033340 23 O s
237 3.963880 10 C s 132 -3.601014 5 C py
Vector 108 Occ=0.000000D+00 E= 1.757637D-01
MO Center= -7.2D-01, -4.7D-03, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.048670 6 C px 208 11.601878 9 N s
353 -9.854085 14 N s 17 -6.313985 1 C pz
266 -6.220907 11 N s 15 -4.899231 1 C px
412 4.117667 18 O s 211 3.956263 9 N pz
268 3.825672 11 N py 45 -3.801204 2 C py
Vector 109 Occ=0.000000D+00 E= 1.804629D-01
MO Center= -2.1D-01, -1.3D+00, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.225980 11 N s 295 10.487672 12 N s
103 -10.368682 4 C py 353 -7.305607 14 N s
44 7.215608 2 C px 45 -7.105488 2 C py
162 -7.084935 6 C pz 160 6.559609 6 C px
17 5.832834 1 C pz 74 5.807126 3 C py
Vector 110 Occ=0.000000D+00 E= 1.825653D-01
MO Center= -4.9D-01, -4.5D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.523865 12 N s 16 14.958505 1 C py
44 13.048704 2 C px 101 12.984864 4 C s
266 -9.700304 11 N s 46 -9.480770 2 C pz
159 -7.809007 6 C s 538 -7.656863 23 O s
43 -7.511343 2 C s 45 -6.973364 2 C py
Vector 111 Occ=0.000000D+00 E= 1.861944D-01
MO Center= -4.2D-01, -8.6D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.522843 12 N s 208 10.800640 9 N s
44 9.667413 2 C px 15 -8.776199 1 C px
17 -7.614796 1 C pz 160 6.865862 6 C px
16 -6.175366 1 C py 162 5.105328 6 C pz
355 4.883470 14 N py 73 -4.338185 3 C px
Vector 112 Occ=0.000000D+00 E= 1.868071D-01
MO Center= -7.7D-03, -7.8D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.749920 14 N s 160 -11.852712 6 C px
295 -9.533047 12 N s 162 8.518746 6 C pz
161 -7.304571 6 C py 132 6.553384 5 C py
44 -6.328602 2 C px 103 -6.290781 4 C py
17 -5.899073 1 C pz 74 5.456680 3 C py
Vector 113 Occ=0.000000D+00 E= 1.961375D-01
MO Center= -2.5D-01, 5.8D-01, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.166774 10 C s 266 14.288574 11 N s
101 -13.613859 4 C s 16 -12.986820 1 C py
208 -10.720722 9 N s 160 7.945307 6 C px
162 -6.353186 6 C pz 132 -6.107590 5 C py
353 -5.876379 14 N s 268 -5.186743 11 N py
Vector 114 Occ=0.000000D+00 E= 2.089559D-01
MO Center= 1.0D+00, -7.7D-03, -5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.100584 14 N s 266 10.749637 11 N s
160 -9.642680 6 C px 101 -9.195309 4 C s
16 -8.966961 1 C py 412 -7.010354 18 O s
355 -5.706408 14 N py 15 5.352950 1 C px
72 -5.012082 3 C s 44 -4.799934 2 C px
Vector 115 Occ=0.000000D+00 E= 2.095931D-01
MO Center= 1.8D-01, -1.7D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.473226 1 C py 101 14.982995 4 C s
295 -11.280727 12 N s 353 -8.849026 14 N s
237 -8.753181 10 C s 208 -8.511356 9 N s
132 6.594278 5 C py 72 5.883166 3 C s
266 -5.613325 11 N s 14 5.558350 1 C s
Vector 116 Occ=0.000000D+00 E= 2.147174D-01
MO Center= -9.1D-02, -3.4D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.337550 1 C py 101 12.955958 4 C s
266 -7.669521 11 N s 17 -7.630102 1 C pz
44 7.603524 2 C px 132 6.021956 5 C py
295 5.895639 12 N s 353 -5.678174 14 N s
162 5.218130 6 C pz 237 -4.818920 10 C s
Vector 117 Occ=0.000000D+00 E= 2.201597D-01
MO Center= 5.3D-01, -6.3D-01, 3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.806031 2 C px 295 8.237453 12 N s
46 -7.024509 2 C pz 17 6.974019 1 C pz
15 -6.147999 1 C px 188 -5.618285 8 H s
131 5.123193 5 C px 45 -4.795000 2 C py
237 4.725228 10 C s 159 -4.261300 6 C s
Vector 118 Occ=0.000000D+00 E= 2.231977D-01
MO Center= -1.7D-01, -4.1D-01, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.318437 1 C py 101 10.705245 4 C s
44 6.604112 2 C px 353 6.582561 14 N s
237 -6.427230 10 C s 74 6.093369 3 C py
266 -5.536539 11 N s 538 -5.517954 23 O s
295 5.473424 12 N s 208 -4.898626 9 N s
Vector 119 Occ=0.000000D+00 E= 2.283222D-01
MO Center= -2.9D-01, -5.9D-01, 6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.245556 1 C py 15 -10.877728 1 C px
44 9.149357 2 C px 160 9.169324 6 C px
17 -8.857654 1 C pz 101 8.755065 4 C s
266 -7.600809 11 N s 46 6.417077 2 C pz
159 -5.891070 6 C s 178 5.730090 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315575D-01
MO Center= -3.1D-01, 6.4D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.883382 14 N s 17 -9.188184 1 C pz
162 6.715814 6 C pz 266 -6.484868 11 N s
160 -6.017606 6 C px 46 5.760790 2 C pz
295 5.562007 12 N s 237 5.297563 10 C s
161 -5.137957 6 C py 470 -5.093476 20 O s
Vector 121 Occ=0.000000D+00 E= 2.402309D-01
MO Center= -1.0D-01, 1.7D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.380099 6 C px 16 -11.302570 1 C py
353 -9.313555 14 N s 15 -8.858070 1 C px
101 -8.762365 4 C s 131 -6.961256 5 C px
43 6.269962 2 C s 161 4.144211 6 C py
44 3.880213 2 C px 295 -3.795617 12 N s
Vector 122 Occ=0.000000D+00 E= 2.435012D-01
MO Center= -7.1D-01, -1.2D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.001478 1 C py 237 -10.601250 10 C s
45 9.714120 2 C py 103 8.822508 4 C py
101 7.687676 4 C s 74 -5.283803 3 C py
297 -5.238304 12 N py 208 -5.184052 9 N s
132 5.014407 5 C py 239 3.172181 10 C py
Vector 123 Occ=0.000000D+00 E= 2.487308D-01
MO Center= -1.1D+00, 1.9D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.656205 1 C px 44 -8.437843 2 C px
296 5.083044 12 N px 73 4.846018 3 C px
160 -4.408482 6 C px 101 -4.298124 4 C s
161 4.169341 6 C py 266 3.976769 11 N s
16 -3.726935 1 C py 355 -3.669887 14 N py
Vector 124 Occ=0.000000D+00 E= 2.513076D-01
MO Center= -5.1D-01, -2.5D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.532125 1 C py 101 10.904207 4 C s
17 -9.585652 1 C pz 237 -8.742818 10 C s
162 8.637971 6 C pz 295 7.775851 12 N s
44 6.856350 2 C px 297 6.889339 12 N py
74 6.611035 3 C py 45 -6.290784 2 C py
Vector 125 Occ=0.000000D+00 E= 2.585260D-01
MO Center= 5.8D-01, -3.5D-01, -7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.885446 11 N s 237 -12.304509 10 C s
132 -8.607822 5 C py 17 -6.241084 1 C pz
16 -6.052062 1 C py 101 -5.994360 4 C s
43 5.483109 2 C s 159 5.451491 6 C s
161 4.971115 6 C py 188 -4.338961 8 H s
Vector 126 Occ=0.000000D+00 E= 2.602957D-01
MO Center= -1.3D-01, -8.4D-01, -6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.820657 1 C py 101 21.830885 4 C s
208 -18.535005 9 N s 160 -13.360181 6 C px
15 12.791155 1 C px 17 12.227890 1 C pz
131 11.944014 5 C px 74 11.672391 3 C py
46 -9.017974 2 C pz 132 8.775529 5 C py
Vector 127 Occ=0.000000D+00 E= 2.628805D-01
MO Center= -3.3D-01, 4.9D-03, -8.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.712616 1 C py 101 18.485540 4 C s
237 -18.453377 10 C s 266 -10.461418 11 N s
132 7.978866 5 C py 295 -7.465953 12 N s
17 7.206430 1 C pz 14 5.876164 1 C s
72 5.869808 3 C s 45 5.065172 2 C py
Vector 128 Occ=0.000000D+00 E= 2.706907D-01
MO Center= 8.0D-02, 4.0D-01, -3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.481050 9 N s 44 -9.089879 2 C px
237 -8.415591 10 C s 16 -7.895712 1 C py
15 7.008309 1 C px 46 6.047858 2 C pz
295 -5.989446 12 N s 17 -5.553925 1 C pz
266 -5.514228 11 N s 132 -5.284506 5 C py
Vector 129 Occ=0.000000D+00 E= 2.783255D-01
MO Center= 8.9D-02, -1.0D+00, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.763284 9 N s 266 -7.943740 11 N s
15 7.539929 1 C px 353 -7.424129 14 N s
17 7.358630 1 C pz 162 -6.446925 6 C pz
46 -5.929841 2 C pz 131 5.175268 5 C px
160 -4.972582 6 C px 499 4.841873 21 O s
Vector 130 Occ=0.000000D+00 E= 2.790988D-01
MO Center= -3.8D-01, -1.5D-01, 5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 16.471440 1 C pz 46 -11.515181 2 C pz
162 -10.037942 6 C pz 237 -9.235991 10 C s
295 7.938650 12 N s 161 6.027640 6 C py
233 -5.744398 10 C s 211 -5.678122 9 N pz
103 5.225139 4 C py 75 4.987507 3 C pz
Vector 131 Occ=0.000000D+00 E= 2.841687D-01
MO Center= 1.2D-01, 1.8D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.945718 9 N s 16 -20.432968 1 C py
101 -17.164444 4 C s 353 15.101952 14 N s
15 -13.660052 1 C px 161 -11.882551 6 C py
355 7.746632 14 N py 103 -6.941214 4 C py
441 -6.774974 19 O s 131 -6.539786 5 C px
Vector 132 Occ=0.000000D+00 E= 2.908488D-01
MO Center= 4.3D-01, -3.1D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.988126 14 N s 161 -7.190643 6 C py
73 6.909246 3 C px 441 -6.498737 19 O s
44 -5.993144 2 C px 355 6.021652 14 N py
237 5.649410 10 C s 14 -5.591835 1 C s
268 -5.547943 11 N py 162 5.021059 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.938315D-01
MO Center= -2.5D-01, -1.6D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.219441 3 C px 131 10.443708 5 C px
15 9.231663 1 C px 353 -8.331117 14 N s
102 -7.393596 4 C px 178 6.043719 7 H s
266 6.063424 11 N s 188 -5.961238 8 H s
160 -5.748076 6 C px 44 -5.285662 2 C px
Vector 134 Occ=0.000000D+00 E= 2.968850D-01
MO Center= -8.3D-01, -4.2D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.965611 12 N s 266 -8.954470 11 N s
43 -7.078352 2 C s 132 6.593952 5 C py
101 6.182610 4 C s 16 5.925989 1 C py
46 -5.552686 2 C pz 188 5.559447 8 H s
45 -5.491077 2 C py 74 5.258700 3 C py
Vector 135 Occ=0.000000D+00 E= 2.975016D-01
MO Center= -4.4D-01, -7.0D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.095286 1 C py 208 -15.491955 9 N s
101 13.029362 4 C s 160 -10.962989 6 C px
131 9.261051 5 C px 15 8.836600 1 C px
324 6.099617 13 O s 237 -5.978376 10 C s
295 5.813516 12 N s 43 -5.689018 2 C s
Vector 136 Occ=0.000000D+00 E= 3.020933D-01
MO Center= 6.8D-01, -5.3D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.989303 14 N s 15 -6.988014 1 C px
355 -5.582575 14 N py 412 -5.133706 18 O s
160 5.092193 6 C px 44 4.953414 2 C px
266 4.507099 11 N s 208 -4.017982 9 N s
10 3.935076 1 C s 354 -3.779767 14 N px
Vector 137 Occ=0.000000D+00 E= 3.130153D-01
MO Center= -3.9D-01, 7.9D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.846065 11 N s 208 -16.021061 9 N s
295 -11.345748 12 N s 15 -10.855222 1 C px
237 9.356023 10 C s 44 7.651987 2 C px
73 -6.795312 3 C px 101 -6.648985 4 C s
296 -6.332177 12 N px 161 -5.860267 6 C py
Vector 138 Occ=0.000000D+00 E= 3.134479D-01
MO Center= 9.1D-01, 5.6D-01, -3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.974221 14 N s 266 -4.275119 11 N s
208 4.223096 9 N s 101 3.524511 4 C s
237 -3.532836 10 C s 269 3.491676 11 N pz
267 3.292081 11 N px 45 -3.134883 2 C py
209 -3.128669 9 N px 159 -3.053290 6 C s
Vector 139 Occ=0.000000D+00 E= 3.148735D-01
MO Center= -3.7D-01, -6.6D-01, -1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.419650 1 C py 208 -14.572517 9 N s
101 12.013066 4 C s 160 -9.224613 6 C px
15 8.951442 1 C px 296 8.203936 12 N px
43 -8.123011 2 C s 74 7.773647 3 C py
295 7.068622 12 N s 324 -7.078164 13 O s
Vector 140 Occ=0.000000D+00 E= 3.174055D-01
MO Center= 3.9D-01, 1.1D-01, -6.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.059393 6 C py 210 7.467968 9 N py
266 -7.262411 11 N s 132 -5.907364 5 C py
354 -5.386820 14 N px 208 -4.124754 9 N s
209 -3.816049 9 N px 160 3.735233 6 C px
46 -3.572950 2 C pz 39 3.352986 2 C s
Vector 141 Occ=0.000000D+00 E= 3.209638D-01
MO Center= -4.9D-02, 3.5D-01, 6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.499488 9 N s 266 -15.751728 11 N s
44 10.117332 2 C px 15 -8.825460 1 C px
17 -7.755274 1 C pz 160 7.706911 6 C px
269 7.704895 11 N pz 45 -7.301435 2 C py
295 6.823069 12 N s 211 5.561466 9 N pz
Vector 142 Occ=0.000000D+00 E= 3.258580D-01
MO Center= 4.8D-01, 7.8D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.660860 11 N s 208 -18.106461 9 N s
211 -11.347143 9 N pz 161 -8.878042 6 C py
268 -8.527224 11 N py 269 -8.066309 11 N pz
101 -7.807429 4 C s 103 -5.858846 4 C py
297 -5.119616 12 N py 14 -4.854994 1 C s
Vector 143 Occ=0.000000D+00 E= 3.333528D-01
MO Center= 3.0D-02, 1.3D+00, 9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.371209 11 N s 101 -8.546701 4 C s
211 -7.996157 9 N pz 295 6.801284 12 N s
16 -6.332974 1 C py 237 -5.991327 10 C s
210 -5.262122 9 N py 17 4.939022 1 C pz
132 -4.416396 5 C py 45 -4.273499 2 C py
Vector 144 Occ=0.000000D+00 E= 3.357800D-01
MO Center= -4.9D-01, 1.9D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 15.744398 9 N py 237 -13.940462 10 C s
101 12.739634 4 C s 266 -10.340409 11 N s
16 9.232358 1 C py 160 -8.964712 6 C px
353 8.649546 14 N s 44 8.421528 2 C px
208 -7.588141 9 N s 10 7.195836 1 C s
Vector 145 Occ=0.000000D+00 E= 3.401204D-01
MO Center= -3.7D-01, -5.3D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.332985 6 C px 295 6.287211 12 N s
74 -6.250781 3 C py 441 -4.559393 19 O s
266 -4.487292 11 N s 131 -4.430390 5 C px
15 -4.341975 1 C px 268 4.273052 11 N py
353 4.256370 14 N s 103 4.070506 4 C py
Vector 146 Occ=0.000000D+00 E= 3.481584D-01
MO Center= 2.8D-01, -2.0D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.488711 11 N s 16 -36.677110 1 C py
101 -35.726335 4 C s 160 13.460247 6 C px
159 10.713603 6 C s 14 -10.565466 1 C s
237 10.176242 10 C s 43 10.030013 2 C s
211 -9.565631 9 N pz 132 -9.150738 5 C py
Vector 147 Occ=0.000000D+00 E= 3.496706D-01
MO Center= 2.8D-01, -5.4D-01, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.830810 11 N s 237 -10.829620 10 C s
208 -9.832134 9 N s 353 9.045105 14 N s
15 -7.962959 1 C px 441 -7.935807 19 O s
355 7.502079 14 N py 324 6.500424 13 O s
44 6.293726 2 C px 354 -6.238544 14 N px
Vector 148 Occ=0.000000D+00 E= 3.567269D-01
MO Center= 8.2D-01, -2.4D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.736541 6 C px 15 -8.527923 1 C px
16 -8.336640 1 C py 355 6.261722 14 N py
354 -5.557005 14 N px 43 5.307046 2 C s
101 -4.953245 4 C s 131 -4.958428 5 C px
441 -4.730912 19 O s 324 -4.592758 13 O s
Vector 149 Occ=0.000000D+00 E= 3.598098D-01
MO Center= -1.2D+00, -2.2D-01, -3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.850758 11 N s 16 17.759961 1 C py
208 -16.110814 9 N s 44 14.875800 2 C px
353 12.674727 14 N s 45 -11.321902 2 C py
159 -10.518367 6 C s 15 -7.076863 1 C px
74 6.690546 3 C py 211 -6.191754 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.647256D-01
MO Center= 1.9D-01, 9.5D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 29.780411 11 N s 208 -19.384321 9 N s
211 -12.837113 9 N pz 101 -10.781155 4 C s
295 10.506923 12 N s 268 -9.892722 11 N py
15 7.443705 1 C px 160 -7.412418 6 C px
16 -7.308787 1 C py 14 -5.754139 1 C s
Vector 151 Occ=0.000000D+00 E= 3.680478D-01
MO Center= -2.8D-01, 8.7D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.682803 11 N s 208 -10.869486 9 N s
353 8.774136 14 N s 160 -8.204340 6 C px
237 -8.218181 10 C s 210 -7.548223 9 N py
295 6.890336 12 N s 297 6.911673 12 N py
161 -6.851527 6 C py 211 -6.108447 9 N pz
Vector 152 Occ=0.000000D+00 E= 3.696314D-01
MO Center= 5.7D-01, -3.0D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.447644 1 C py 266 -17.511280 11 N s
101 16.998516 4 C s 103 16.198912 4 C py
45 13.999013 2 C py 161 12.445234 6 C py
295 -10.467223 12 N s 14 8.813983 1 C s
237 -8.499790 10 C s 74 -8.285848 3 C py
Vector 153 Occ=0.000000D+00 E= 3.771454D-01
MO Center= -3.3D-01, -4.6D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.708299 2 C py 295 -10.508825 12 N s
103 9.384901 4 C py 208 -7.651613 9 N s
16 7.511197 1 C py 17 7.288456 1 C pz
74 -7.284395 3 C py 44 -6.454566 2 C px
268 5.464817 11 N py 441 5.281781 19 O s
Vector 154 Occ=0.000000D+00 E= 3.846975D-01
MO Center= 4.3D-02, 9.8D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.646197 1 C py 208 -25.925210 9 N s
101 25.597848 4 C s 266 -20.353653 11 N s
103 14.708972 4 C py 45 11.340354 2 C py
499 9.510759 21 O s 72 9.432756 3 C s
161 9.421573 6 C py 353 -9.014832 14 N s
Vector 155 Occ=0.000000D+00 E= 3.877429D-01
MO Center= 2.1D-01, 6.7D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 49.802628 11 N s 101 -39.887922 4 C s
16 -35.253517 1 C py 237 20.049727 10 C s
211 -16.199576 9 N pz 268 -13.712852 11 N py
132 -13.605661 5 C py 14 -12.834943 1 C s
44 -12.683127 2 C px 208 -12.163566 9 N s
Vector 156 Occ=0.000000D+00 E= 3.953305D-01
MO Center= -7.9D-01, 8.1D-02, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 27.324992 12 N s 16 24.805293 1 C py
101 24.667155 4 C s 160 -17.870652 6 C px
266 -13.796653 11 N s 43 -13.563236 2 C s
567 -12.100994 24 O s 353 11.664831 14 N s
15 10.298274 1 C px 237 -9.627143 10 C s
Vector 157 Occ=0.000000D+00 E= 4.029495D-01
MO Center= 4.5D-01, 5.6D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.471486 1 C py 208 -18.332472 9 N s
353 -15.604904 14 N s 101 14.489595 4 C s
15 13.203746 1 C px 160 -12.253536 6 C px
470 -9.831003 20 O s 268 -8.113634 11 N py
131 7.221603 5 C px 10 -6.486862 1 C s
Vector 158 Occ=0.000000D+00 E= 4.066846D-01
MO Center= 2.6D-01, 6.0D-01, 8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 23.194755 14 N s 208 -20.739829 9 N s
16 20.539922 1 C py 44 15.690544 2 C px
101 14.621370 4 C s 17 12.174251 1 C pz
160 -9.672398 6 C px 159 -9.327985 6 C s
132 9.107586 5 C py 46 -9.035375 2 C pz
Vector 159 Occ=0.000000D+00 E= 4.144383D-01
MO Center= -1.1D-01, 5.6D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 22.878173 12 N s 160 19.717190 6 C px
208 17.588343 9 N s 15 -15.086732 1 C px
101 -15.037628 4 C s 44 14.636869 2 C px
16 -14.416290 1 C py 353 -13.983163 14 N s
296 -10.400512 12 N px 567 -10.215258 24 O s
Vector 160 Occ=0.000000D+00 E= 4.165001D-01
MO Center= 4.8D-01, 2.4D-01, 6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 29.868244 9 N s 353 22.402663 14 N s
16 -21.976456 1 C py 101 -14.740391 4 C s
266 -14.612522 11 N s 237 10.475429 10 C s
269 9.579420 11 N pz 295 9.194209 12 N s
412 -8.574481 18 O s 210 7.296320 9 N py
Vector 161 Occ=0.000000D+00 E= 4.278754D-01
MO Center= -2.0D-01, 7.9D-02, 7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.862171 11 N s 353 -14.182151 14 N s
101 -12.936062 4 C s 211 -12.178245 9 N pz
16 -11.421906 1 C py 160 10.597308 6 C px
17 9.662508 1 C pz 295 9.245474 12 N s
210 8.886892 9 N py 567 -8.336756 24 O s
Vector 162 Occ=0.000000D+00 E= 4.384478D-01
MO Center= -3.3D-01, 4.7D-02, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.684532 6 C px 15 -9.739604 1 C px
266 -9.658281 11 N s 44 7.951389 2 C px
237 7.644547 10 C s 162 -6.465186 6 C pz
210 -5.830769 9 N py 68 -5.795471 3 C s
356 5.725258 14 N pz 470 5.588601 20 O s
Vector 163 Occ=0.000000D+00 E= 4.449572D-01
MO Center= 1.3D-01, 3.1D-01, 7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 12.309435 20 O s 237 -9.575567 10 C s
266 9.346123 11 N s 16 -8.533686 1 C py
499 -8.560612 21 O s 101 -8.146346 4 C s
155 6.683942 6 C s 39 6.247644 2 C s
268 5.947777 11 N py 126 -5.557910 5 C s
Vector 164 Occ=0.000000D+00 E= 4.479596D-01
MO Center= -8.3D-02, -5.9D-02, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.542613 11 N s 101 -14.931231 4 C s
44 -13.449243 2 C px 470 -12.093073 20 O s
74 -10.073736 3 C py 17 -9.939924 1 C pz
16 -9.594368 1 C py 46 9.399953 2 C pz
353 8.946231 14 N s 160 -8.849677 6 C px
Vector 165 Occ=0.000000D+00 E= 4.585037D-01
MO Center= -2.9D-01, -5.4D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.527560 1 C py 101 15.226549 4 C s
208 -12.038965 9 N s 538 -7.843861 23 O s
237 -6.652893 10 C s 441 6.093710 19 O s
74 5.913376 3 C py 72 5.433676 3 C s
132 4.653249 5 C py 73 -4.589101 3 C px
Vector 166 Occ=0.000000D+00 E= 4.639344D-01
MO Center= -5.1D-02, -6.4D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.919775 12 N s 266 12.638892 11 N s
441 -11.526143 19 O s 353 10.628194 14 N s
538 -9.572562 23 O s 10 -8.695683 1 C s
68 -8.122251 3 C s 499 -7.730278 21 O s
355 7.369858 14 N py 45 -7.064949 2 C py
Vector 167 Occ=0.000000D+00 E= 4.665211D-01
MO Center= -1.1D+00, -1.6D-01, 9.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 15.605681 23 O s 295 -11.103602 12 N s
567 -8.831184 24 O s 297 -7.692584 12 N py
44 -7.643769 2 C px 160 -7.578932 6 C px
45 7.314463 2 C py 298 -7.053545 12 N pz
15 6.420175 1 C px 39 -4.999838 2 C s
Vector 168 Occ=0.000000D+00 E= 4.751189D-01
MO Center= 1.7D-01, 2.2D-01, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.480455 9 N py 353 12.048549 14 N s
538 11.374588 23 O s 441 -10.652817 19 O s
16 9.324165 1 C py 101 9.171944 4 C s
160 -8.862084 6 C px 266 -8.599983 11 N s
295 -8.550227 12 N s 39 7.312470 2 C s
Vector 169 Occ=0.000000D+00 E= 4.795439D-01
MO Center= -1.8D-01, -6.5D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.895628 19 O s 567 -12.714238 24 O s
44 10.245679 2 C px 295 10.064745 12 N s
16 9.792905 1 C py 297 -8.982778 12 N py
412 -8.744706 18 O s 68 -8.545641 3 C s
538 7.906277 23 O s 208 -7.731635 9 N s
Vector 170 Occ=0.000000D+00 E= 4.840235D-01
MO Center= 3.8D-01, -3.4D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.307267 11 N s 412 -15.740892 18 O s
160 -14.218049 6 C px 353 12.288240 14 N s
15 10.583394 1 C px 470 -10.496258 20 O s
567 9.868938 24 O s 44 -9.797714 2 C px
354 8.845173 14 N px 441 8.800547 19 O s
Vector 171 Occ=0.000000D+00 E= 4.938832D-01
MO Center= -3.3D-01, 6.4D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.973520 11 N s 16 -23.178493 1 C py
101 -21.494062 4 C s 499 -16.992817 21 O s
268 11.749601 11 N py 470 10.517288 20 O s
538 10.098615 23 O s 237 9.301663 10 C s
210 -8.785641 9 N py 155 -8.581134 6 C s
Vector 172 Occ=0.000000D+00 E= 5.009691D-01
MO Center= -5.3D-01, 2.3D-02, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 12.824247 24 O s 295 -11.809346 12 N s
499 -9.600738 21 O s 44 -8.958038 2 C px
237 8.221726 10 C s 266 7.703601 11 N s
101 -7.567818 4 C s 16 -7.233288 1 C py
470 7.150516 20 O s 296 6.863115 12 N px
center of mass
--------------
x = -0.05687109 y = -0.03010814 z = 0.02990973
moments of inertia (a.u.)
------------------
4047.223922643849 -164.395400112183 540.178496466316
-164.395400112183 3681.332986849038 -526.547063925523
540.178496466316 -526.547063925523 6170.468068625945
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.228931 4.448842 4.448842 -9.126615
1 0 1 0 -2.197861 1.712641 1.712641 -5.623142
1 0 0 1 -1.572908 -0.264406 -0.264406 -1.044096
2 2 0 0 -88.957709 -780.305122 -780.305122 1471.652536
2 1 1 0 -5.422576 -39.923115 -39.923115 74.423654
2 1 0 1 0.719546 135.848352 135.848352 -270.977158
2 0 2 0 -67.765005 -900.282845 -900.282845 1732.800685
2 0 1 1 -3.737871 -128.207776 -128.207776 252.677681
2 0 0 2 -79.322991 -241.104858 -241.104858 402.886724
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.148254 0.120834 -0.336930 0.000037 -0.000126 -0.000369
2 C -2.422197 -1.130544 0.205051 0.000047 0.000052 -0.000103
3 C -2.683395 -3.725574 0.063449 0.000062 -0.000252 0.000274
4 C -0.599443 -5.204855 -0.553931 -0.000021 0.000349 0.000009
5 C 1.698676 -4.050136 -1.093591 -0.000004 -0.000132 -0.000337
6 C 1.865310 -1.442060 -1.027627 -0.000064 -0.000130 0.000257
7 H -4.487119 -4.593260 0.445481 0.000026 0.000020 -0.000200
8 H 3.360595 -5.139125 -1.564042 -0.000042 0.000004 0.000109
9 N 0.135934 2.772158 -0.197205 0.000265 0.000382 0.000325
10 C -0.807739 4.529089 -2.099225 -0.000243 -0.000092 0.000114
11 N 0.951052 3.760263 2.078812 -0.000172 0.000143 -0.000074
12 N -4.712968 0.291796 0.973976 -0.000027 0.000141 0.000034
13 O -0.937692 -7.740051 -0.607920 -0.000222 0.000019 0.000108
14 N 4.336938 -0.350488 -1.749729 0.000146 -0.000007 0.000081
15 H -2.365821 5.644817 -1.354272 0.000185 0.000133 0.000065
16 H -1.440317 3.410508 -3.699705 -0.000097 0.000002 -0.000008
17 H 0.705333 5.775624 -2.713880 0.000061 -0.000086 -0.000134
18 O 6.218032 -1.471408 -1.019845 0.000099 -0.000125 0.000198
19 O 4.319920 1.537166 -3.077911 -0.000133 0.000238 -0.000265
20 O 1.636382 2.242359 3.688599 0.000095 0.000050 0.000067
21 O 0.948717 6.057603 2.252173 -0.000075 -0.000432 -0.000099
22 H 0.616965 -8.595162 -1.012450 0.000231 -0.000101 -0.000054
23 O -4.426375 2.246701 2.161344 -0.000072 -0.000121 -0.000125
24 O -6.747820 -0.625266 0.374888 -0.000084 0.000068 0.000126
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.17 |
----------------------------------------
| WALL | 0.04 | 64.63 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -1015.93170394 -1.1D-05 0.00044 0.00009 0.00424 0.01395 8028.9
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40312 0.00003
2 Stretch 1 6 1.39748 -0.00002
3 Stretch 1 9 1.41299 0.00012
4 Stretch 2 3 1.38220 0.00009
5 Stretch 2 12 1.48377 0.00020
6 Stretch 3 4 1.39127 -0.00008
7 Stretch 3 7 1.07831 -0.00007
8 Stretch 4 5 1.39063 -0.00005
9 Stretch 4 13 1.35376 0.00008
10 Stretch 5 6 1.38339 0.00000
11 Stretch 5 8 1.08051 -0.00006
12 Stretch 6 14 1.47999 0.00014
13 Stretch 9 10 1.45836 -0.00002
14 Stretch 9 11 1.38206 -0.00023
15 Stretch 10 15 1.08803 -0.00004
16 Stretch 10 16 1.08616 0.00004
17 Stretch 10 17 1.08720 0.00003
18 Stretch 11 20 1.22572 0.00004
19 Stretch 11 21 1.21916 -0.00044
20 Stretch 12 23 1.21982 -0.00018
21 Stretch 12 24 1.22291 0.00001
22 Stretch 13 22 0.96302 0.00026
23 Stretch 14 18 1.22144 0.00020
24 Stretch 14 19 1.22142 0.00035
25 Bend 1 2 3 122.92664 -0.00007
26 Bend 1 2 12 121.15149 0.00001
27 Bend 1 6 5 123.25863 0.00001
28 Bend 1 6 14 120.68845 -0.00006
29 Bend 1 9 10 124.08740 -0.00001
30 Bend 1 9 11 117.03186 0.00003
31 Bend 2 1 6 115.34372 0.00002
32 Bend 2 1 9 123.31197 0.00002
33 Bend 2 3 4 119.50280 -0.00002
34 Bend 2 3 7 120.09296 0.00003
35 Bend 2 12 23 118.02649 -0.00002
36 Bend 2 12 24 116.55052 0.00010
37 Bend 3 2 12 115.92187 0.00007
38 Bend 3 4 5 119.61419 0.00010
39 Bend 3 4 13 117.24124 -0.00003
40 Bend 4 3 7 120.40210 0.00000
41 Bend 4 5 6 119.27033 -0.00002
42 Bend 4 5 8 121.65102 0.00000
43 Bend 4 13 22 110.93994 -0.00002
44 Bend 5 4 13 123.14369 -0.00006
45 Bend 5 6 14 116.05258 0.00005
46 Bend 6 1 9 121.34379 -0.00003
47 Bend 6 5 8 119.07865 0.00003
48 Bend 6 14 18 116.68204 -0.00004
49 Bend 6 14 19 117.46769 -0.00006
50 Bend 9 10 15 110.81628 -0.00001
51 Bend 9 10 16 107.23309 0.00003
52 Bend 9 10 17 109.94379 -0.00001
53 Bend 9 11 20 116.74830 0.00012
54 Bend 9 11 21 116.26496 -0.00011
55 Bend 10 9 11 117.84799 -0.00002
56 Bend 15 10 16 110.16373 0.00002
57 Bend 15 10 17 109.70892 -0.00001
58 Bend 16 10 17 108.92576 -0.00002
59 Bend 18 14 19 125.81179 0.00010
60 Bend 20 11 21 126.97504 0.00000
61 Bend 23 12 24 125.41866 -0.00008
62 Torsion 1 2 3 4 2.34677 -0.00001
63 Torsion 1 2 3 7 -178.18411 0.00003
64 Torsion 1 2 12 23 -31.42309 0.00003
65 Torsion 1 2 12 24 149.29213 0.00005
66 Torsion 1 6 5 4 2.78068 -0.00002
67 Torsion 1 6 5 8 -177.22196 0.00002
68 Torsion 1 6 14 18 140.97187 -0.00005
69 Torsion 1 6 14 19 -41.15184 -0.00005
70 Torsion 1 9 10 15 111.04244 0.00010
71 Torsion 1 9 10 16 -9.22510 0.00006
72 Torsion 1 9 10 17 -127.50676 0.00007
73 Torsion 1 9 11 20 8.15661 0.00004
74 Torsion 1 9 11 21 -172.99994 0.00003
75 Torsion 2 1 6 5 -2.33739 0.00002
76 Torsion 2 1 6 14 177.44277 0.00003
77 Torsion 2 1 9 10 -76.67495 0.00006
78 Torsion 2 1 9 11 91.42256 0.00004
79 Torsion 2 3 4 5 -1.90301 0.00000
80 Torsion 2 3 4 13 178.42748 -0.00001
81 Torsion 3 2 1 6 -0.26137 0.00000
82 Torsion 3 2 1 9 179.99933 0.00006
83 Torsion 3 2 12 23 148.58106 0.00001
84 Torsion 3 2 12 24 -30.70372 0.00004
85 Torsion 3 4 5 6 -0.55404 0.00002
86 Torsion 3 4 5 8 179.44866 -0.00003
87 Torsion 3 4 13 22 -178.62273 0.00001
88 Torsion 4 3 2 12 -177.65747 0.00001
89 Torsion 4 5 6 14 -177.00888 -0.00003
90 Torsion 5 4 3 7 178.62954 -0.00004
91 Torsion 5 4 13 22 1.72041 0.00000
92 Torsion 5 6 1 9 177.40752 -0.00004
93 Torsion 5 6 14 18 -39.23276 -0.00005
94 Torsion 5 6 14 19 138.64354 -0.00004
95 Torsion 6 1 2 12 179.74308 -0.00002
96 Torsion 6 1 9 10 103.60091 0.00012
97 Torsion 6 1 9 11 -88.30158 0.00010
98 Torsion 6 5 4 13 179.09503 0.00003
99 Torsion 7 3 2 12 1.81166 0.00005
100 Torsion 7 3 4 13 -1.03998 -0.00005
101 Torsion 8 5 4 13 -0.90226 -0.00002
102 Torsion 8 5 6 14 2.98848 0.00001
103 Torsion 9 1 2 12 0.00378 0.00004
104 Torsion 9 1 6 14 -2.81232 -0.00003
105 Torsion 10 9 11 20 177.01803 0.00003
106 Torsion 10 9 11 21 -4.13852 0.00002
107 Torsion 11 9 10 15 -56.96540 0.00011
108 Torsion 11 9 10 16 -177.23295 0.00007
109 Torsion 11 9 10 17 64.48540 0.00008
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.32126E-07
Largest S eigenvalue : 6.03118E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.32D-07 5.35D-07 5.60D-07 2.06D-06 4.15D-06 6.03D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 7781.0
Time prior to 1st pass: 7781.0
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9316661258 -2.44D+03 7.01D-05 2.80D-04 7806.2
d= 0,ls=0.0,diis 2 -1015.9317101059 -4.40D-05 8.83D-06 4.95D-06 7827.9
d= 0,ls=0.0,diis 3 -1015.9317096427 4.63D-07 5.62D-06 1.28D-05 7849.6
Total DFT energy = -1015.931709642703
One electron energy = -4217.002056202718
Coulomb energy = 1904.513817391017
Exchange-Corr. energy = -127.865779846042
Nuclear repulsion energy = 1424.422309015041
Numeric. integr. density = 131.999940121953
Total iterative time = 68.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023654D+01
MO Center= -4.3D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452893 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273873D+00
MO Center= 1.5D+00, 1.6D-02, -6.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.348951 14 N s 433 0.238392 19 O s
404 0.237191 18 O s 287 0.167803 12 N s
349 0.154867 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273357D+00
MO Center= -1.7D+00, 2.2D-01, 2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.349697 12 N s 530 0.240275 23 O s
559 0.236783 24 O s 345 -0.170259 14 N s
291 0.152949 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262487D+00
MO Center= 5.2D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400974 11 N s 491 0.250034 21 O s
462 0.239232 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129963D+00
MO Center= -3.4D-01, -3.9D+00, -3.5D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505025 13 O s 320 0.349391 13 O s
312 -0.171462 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101547D+00
MO Center= 2.5D+00, -5.6D-02, -9.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.353165 18 O s 433 -0.352750 19 O s
408 0.241901 18 O s 437 -0.241737 19 O s
347 -0.154842 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100594D+00
MO Center= -2.7D+00, 3.1D-01, 5.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353363 24 O s 530 -0.350471 23 O s
534 -0.246941 23 O s 563 0.245475 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080655D+00
MO Center= 6.0D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350376 21 O s 462 -0.347652 20 O s
466 -0.256618 20 O s 495 0.253601 21 O s
260 0.202961 11 N py
Vector 26 Occ=2.000000D+00 E=-1.016039D+00
MO Center= 9.7D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401508 9 N s 204 0.245177 9 N s
6 0.178598 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415697D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220471 6 C s 35 0.213899 2 C s
122 0.184626 5 C s 64 0.179899 3 C s
200 -0.155416 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768175D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262916 2 C s 151 -0.256173 6 C s
353 0.165125 14 N s 64 0.163711 3 C s
295 -0.161632 12 N s 122 -0.157151 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349313D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278619 4 C s 6 -0.179681 1 C s
64 0.171536 3 C s 122 0.171671 5 C s
Vector 30 Occ=2.000000D+00 E=-7.739219D-01
MO Center= -5.1D-03, 1.1D+00, -5.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.200409 10 C s 258 -0.196730 11 N s
6 0.171591 1 C s
Vector 31 Occ=2.000000D+00 E=-7.705204D-01
MO Center= -2.5D-01, 1.0D+00, -4.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.307650 10 C s 6 -0.193111 1 C s
10 -0.153620 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563448D-01
MO Center= 4.8D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280365 5 C s 64 -0.260918 3 C s
345 -0.161268 14 N s
Vector 33 Occ=2.000000D+00 E=-6.991082D-01
MO Center= -4.4D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.218016 4 C s 318 0.157113 13 O py
Vector 34 Occ=2.000000D+00 E=-6.493106D-01
MO Center= -2.3D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.146143 12 N s 8 -0.143193 1 C py
151 0.137846 6 C s
Vector 35 Occ=2.000000D+00 E=-6.389995D-01
MO Center= 1.9D-01, -2.7D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218922 14 N s 408 -0.170228 18 O s
404 -0.165918 18 O s 437 -0.165576 19 O s
433 -0.160130 19 O s
Vector 36 Occ=2.000000D+00 E=-6.187109D-01
MO Center= 6.7D-02, -9.5D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154528 19 O s
Vector 37 Occ=2.000000D+00 E=-5.976796D-01
MO Center= -3.7D-01, -3.5D-01, -7.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.226992 9 N s 534 -0.175051 23 O s
266 -0.151459 11 N s 530 -0.152052 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867067D-01
MO Center= 5.9D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.291819 9 N s 466 -0.258674 20 O s
462 -0.238844 20 O s 258 0.233750 11 N s
495 -0.227902 21 O s 491 -0.204554 21 O s
266 -0.186459 11 N s 262 0.155996 11 N s
Vector 39 Occ=2.000000D+00 E=-5.801732D-01
MO Center= -3.6D-03, 3.3D-04, 8.4D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.204585 9 N s 353 0.164144 14 N s
290 0.156555 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731708D-01
MO Center= -7.7D-01, -3.2D-01, 2.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.204676 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.671055D-01
MO Center= 2.0D-01, 1.4D+00, 7.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.270100 11 N px 255 0.178052 11 N px
263 0.165519 11 N px
Vector 42 Occ=2.000000D+00 E=-5.634725D-01
MO Center= 1.7D+00, -1.2D-01, -6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.242636 14 N pz 435 0.168997 19 O py
437 0.164169 19 O s 408 -0.162039 18 O s
344 0.159655 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.584441D-01
MO Center= -1.8D+00, -6.9D-01, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.236845 24 O s 559 0.199522 24 O s
288 0.178914 12 N px 560 -0.169560 24 O px
Vector 44 Occ=2.000000D+00 E=-5.548546D-01
MO Center= -6.8D-02, 1.6D+00, 2.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178900 21 O s 491 0.150494 21 O s
Vector 45 Occ=2.000000D+00 E=-5.491858D-01
MO Center= 9.7D-01, -9.3D-02, -4.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202307 14 N py 437 -0.188601 19 O s
408 0.162086 18 O s
Vector 46 Occ=2.000000D+00 E=-5.313184D-01
MO Center= 8.0D-02, -3.7D-01, 4.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.158237 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158373D-01
MO Center= -2.2D-01, 5.8D-01, 6.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.170749 20 O s 495 -0.166794 21 O s
260 0.156223 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870544D-01
MO Center= -5.7D-01, -3.9D-01, -1.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155845 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804489D-01
MO Center= -3.1D-01, -2.5D+00, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.232085 13 O pz 101 -0.218905 4 C s
16 -0.209775 1 C py 323 0.201668 13 O pz
96 0.200608 4 C pz 266 0.193786 11 N s
315 0.158133 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720368D-01
MO Center= -5.1D-02, -9.5D-01, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.137764 3 C px 230 0.135155 10 C px
186 0.129436 8 H s
Vector 51 Occ=2.000000D+00 E=-4.574085D-01
MO Center= -3.3D-01, 1.2D+00, -7.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.196506 10 C px 370 -0.165481 15 H s
Vector 52 Occ=2.000000D+00 E=-4.449503D-01
MO Center= -3.3D-01, 1.8D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223292 10 C py 380 -0.217250 16 H s
266 0.184114 11 N s 227 0.159779 10 C py
235 0.151132 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360320D-01
MO Center= -4.0D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255694 13 O px 320 -0.221082 13 O s
321 0.200821 13 O px 313 0.179164 13 O px
94 -0.169192 4 C px 98 -0.161794 4 C px
Vector 54 Occ=2.000000D+00 E=-4.149632D-01
MO Center= -2.0D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.249505 11 N s 319 -0.224712 13 O pz
101 -0.201916 4 C s 323 -0.200150 13 O pz
16 -0.183821 1 C py 9 0.160404 1 C pz
154 0.155677 6 C pz 315 -0.153449 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.611407D-01
MO Center= -3.6D-02, -6.1D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.192917 18 O py 561 0.178419 24 O py
410 0.174835 18 O py 565 0.162717 24 O py
Vector 56 Occ=2.000000D+00 E=-3.567788D-01
MO Center= 2.1D+00, 1.8D-01, -9.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.321806 1 C py 101 0.241732 4 C s
436 0.240553 19 O pz 440 0.221979 19 O pz
407 -0.218700 18 O pz 160 -0.209432 6 C px
411 -0.194739 18 O pz 155 -0.168375 6 C s
432 0.166037 19 O pz 208 -0.164654 9 N s
Vector 57 Occ=2.000000D+00 E=-3.558834D-01
MO Center= -1.9D+00, 5.2D-01, 4.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.221916 23 O pz 531 -0.212985 23 O px
537 0.206839 23 O pz 535 -0.200346 23 O px
529 0.153841 23 O pz 39 0.151532 2 C s
562 -0.150833 24 O pz
Vector 58 Occ=2.000000D+00 E=-3.528338D-01
MO Center= -1.4D+00, 3.7D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.227250 12 N s 562 0.205939 24 O pz
44 0.204555 2 C px 566 0.190243 24 O pz
434 0.177168 19 O px 45 -0.170560 2 C py
438 0.164028 19 O px 533 -0.157774 23 O pz
16 0.154453 1 C py 353 0.152999 14 N s
Vector 59 Occ=2.000000D+00 E=-3.501935D-01
MO Center= 1.0D+00, 2.1D-01, -6.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.231280 19 O px 438 0.215499 19 O px
160 -0.173202 6 C px 430 0.161983 19 O px
407 -0.153758 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.444088D-01
MO Center= 4.8D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.408617 9 N s 494 0.276850 21 O pz
498 0.251974 21 O pz 16 -0.231712 1 C py
465 0.210349 20 O pz 101 -0.194297 4 C s
490 0.194160 21 O pz 469 0.181769 20 O pz
461 0.150798 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362282D-01
MO Center= -4.3D-01, -6.6D-02, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.217987 24 O py 565 0.196799 24 O py
531 0.179221 23 O px 406 -0.174750 18 O py
535 0.167571 23 O px 410 -0.155396 18 O py
557 0.151700 24 O py
Vector 62 Occ=2.000000D+00 E=-3.280239D-01
MO Center= 4.4D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.281496 20 O px 492 0.281877 21 O px
467 -0.255312 20 O px 496 0.255152 21 O px
459 -0.193809 20 O px 488 0.193963 21 O px
101 0.175759 4 C s 16 0.162997 1 C py
208 -0.160518 9 N s
Vector 63 Occ=2.000000D+00 E=-3.202153D-01
MO Center= 5.9D-02, -6.3D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.159562 19 O px 208 0.158226 9 N s
38 0.154000 2 C pz 266 -0.154416 11 N s
438 0.153509 19 O px 125 -0.152493 5 C pz
Vector 64 Occ=2.000000D+00 E=-3.177399D-01
MO Center= 3.8D-01, 7.6D-01, 9.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.237430 20 O py 468 0.211939 20 O py
494 -0.209170 21 O pz 266 -0.203348 11 N s
10 0.195683 1 C s 498 -0.196598 21 O pz
460 0.166738 20 O py 469 0.160105 20 O pz
208 0.150457 9 N s
Vector 65 Occ=2.000000D+00 E=-2.980000D-01
MO Center= 9.4D-02, 1.2D+00, 6.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.299993 9 N px 205 0.294284 9 N px
197 0.202035 9 N px 11 -0.160905 1 C px
Vector 66 Occ=2.000000D+00 E=-2.913434D-01
MO Center= 3.2D-02, -3.1D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174256 1 C pz 319 0.166334 13 O pz
323 0.159529 13 O pz
Vector 67 Occ=0.000000D+00 E=-1.325899D-01
MO Center= -8.4D-01, -5.2D-01, -1.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.273397 1 C py 101 0.217689 4 C s
294 -0.215865 12 N pz 266 -0.210626 11 N s
129 -0.193080 5 C pz 290 -0.191228 12 N pz
71 0.182618 3 C pz 537 0.173959 23 O pz
133 -0.167529 5 C pz 566 0.168110 24 O pz
Vector 68 Occ=0.000000D+00 E=-1.251967D-01
MO Center= 6.9D-01, -1.0D-01, -4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.240125 1 C py 352 -0.238548 14 N pz
101 0.226790 4 C s 13 0.223383 1 C pz
348 -0.208103 14 N pz 266 -0.204165 11 N s
411 0.186683 18 O pz 440 0.174517 19 O pz
210 0.168258 9 N py 294 -0.167436 12 N pz
Vector 69 Occ=0.000000D+00 E=-6.594934D-02
MO Center= 4.9D-01, 1.3D+00, 7.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.463862 14 N s 263 0.379849 11 N px
259 0.321361 11 N px 496 -0.232246 21 O px
17 0.226362 1 C pz 467 -0.224939 20 O px
255 0.215350 11 N px 492 -0.198650 21 O px
266 -0.188452 11 N s 160 -0.186738 6 C px
Vector 70 Occ=0.000000D+00 E=-6.054905D-02
MO Center= 2.8D-01, -4.1D-01, -3.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.355302 1 C py 100 -0.318114 4 C pz
17 -0.312843 1 C pz 160 -0.310933 6 C px
162 0.266919 6 C pz 208 -0.250881 9 N s
266 0.245427 11 N s 237 -0.228064 10 C s
96 -0.221596 4 C pz 13 -0.219680 1 C pz
Vector 71 Occ=0.000000D+00 E=-5.575606D-02
MO Center= -6.0D-01, -8.4D-01, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.472855 6 C pz 133 -0.467250 5 C pz
42 -0.343641 2 C pz 46 -0.335697 2 C pz
129 -0.270547 5 C pz 158 0.254737 6 C pz
353 0.252093 14 N s 38 -0.225689 2 C pz
75 0.214867 3 C pz 294 0.214967 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.071804D-02
MO Center= 9.2D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.217389 8 H s 518 1.072508 22 H s
131 -0.876442 5 C px 101 -0.669352 4 C s
517 0.627039 22 H s 160 0.552840 6 C px
103 0.509877 4 C py 295 -0.483199 12 N s
44 -0.456819 2 C px 97 -0.424151 4 C s
Vector 73 Occ=0.000000D+00 E=-1.241133D-02
MO Center= -9.9D-01, 5.1D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.227539 10 C s 382 -2.240654 16 H s
208 -1.366130 9 N s 178 -1.322058 7 H s
233 1.124293 10 C s 353 1.093762 14 N s
73 -1.063507 3 C px 160 -0.857089 6 C px
44 0.826954 2 C px 74 -0.715148 3 C py
Vector 74 Occ=0.000000D+00 E= 2.197597D-03
MO Center= 7.1D-01, -1.9D+00, -9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.495667 8 H s 131 -2.744613 5 C px
73 -2.366103 3 C px 178 -2.377255 7 H s
16 -2.284683 1 C py 101 -1.838014 4 C s
237 -1.629683 10 C s 208 1.610759 9 N s
15 -1.563325 1 C px 160 1.458295 6 C px
Vector 75 Occ=0.000000D+00 E= 5.937842D-03
MO Center= -2.4D+00, -1.9D+00, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.093553 7 H s 73 2.907465 3 C px
44 -1.572971 2 C px 15 1.517118 1 C px
72 -1.513920 3 C s 131 1.141106 5 C px
101 -1.105622 4 C s 160 -1.078732 6 C px
382 -1.076191 16 H s 353 1.048994 14 N s
Vector 76 Occ=0.000000D+00 E= 1.101007D-02
MO Center= 3.0D-01, 3.2D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.808680 10 C s 188 3.366371 8 H s
160 2.817014 6 C px 131 -2.743525 5 C px
353 -1.639706 14 N s 15 -1.484132 1 C px
392 -1.472349 17 H s 295 -1.449712 12 N s
372 -1.403221 15 H s 103 -1.373067 4 C py
Vector 77 Occ=0.000000D+00 E= 2.714352D-02
MO Center= 1.5D-01, 7.8D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.178500 16 H s 295 2.866394 12 N s
208 -2.123499 9 N s 17 2.011293 1 C pz
392 -1.882891 17 H s 160 -1.615208 6 C px
46 -1.489624 2 C pz 211 -1.344210 9 N pz
269 -1.342692 11 N pz 372 -1.291259 15 H s
Vector 78 Occ=0.000000D+00 E= 3.297537D-02
MO Center= -2.9D-01, 1.3D-01, -9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.480610 2 C px 160 3.038214 6 C px
295 2.676916 12 N s 353 -2.470274 14 N s
392 2.388604 17 H s 45 -1.911561 2 C py
372 -1.589794 15 H s 178 1.578521 7 H s
188 -1.551448 8 H s 15 -1.126852 1 C px
Vector 79 Occ=0.000000D+00 E= 3.792579D-02
MO Center= -6.4D-01, 3.5D-01, -5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.673443 15 H s 162 1.796095 6 C pz
16 1.600565 1 C py 392 -1.599751 17 H s
133 -1.472894 5 C pz 101 1.348491 4 C s
382 -1.266589 16 H s 295 -1.160512 12 N s
45 1.144882 2 C py 46 1.060021 2 C pz
Vector 80 Occ=0.000000D+00 E= 4.951810D-02
MO Center= -3.8D-01, 1.0D-01, -6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.893557 10 C s 103 3.718217 4 C py
44 -3.022754 2 C px 132 -2.604431 5 C py
101 -2.516225 4 C s 188 -2.092018 8 H s
518 2.053503 22 H s 15 2.030405 1 C px
16 -2.015715 1 C py 372 -2.001256 15 H s
Vector 81 Occ=0.000000D+00 E= 5.693108D-02
MO Center= 4.4D-01, -2.7D+00, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.822586 6 C px 132 2.651654 5 C py
518 2.409454 22 H s 103 2.344158 4 C py
15 -2.222258 1 C px 188 2.037922 8 H s
372 2.016203 15 H s 178 1.961138 7 H s
324 1.916464 13 O s 44 1.859773 2 C px
Vector 82 Occ=0.000000D+00 E= 6.054640D-02
MO Center= 2.3D-01, -4.8D-01, -9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.317263 6 C px 16 -3.648374 1 C py
237 3.412891 10 C s 208 3.209404 9 N s
353 -3.207359 14 N s 188 -3.023063 8 H s
15 -2.554083 1 C px 392 -2.510452 17 H s
162 -2.215976 6 C pz 178 -2.111188 7 H s
Vector 83 Occ=0.000000D+00 E= 6.789144D-02
MO Center= -8.4D-01, -1.3D+00, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 3.880301 11 N s 295 3.778803 12 N s
16 -3.676504 1 C py 237 3.238811 10 C s
101 -3.202352 4 C s 103 -3.027619 4 C py
44 2.927305 2 C px 45 -2.459325 2 C py
46 -2.424045 2 C pz 162 -2.397699 6 C pz
Vector 84 Occ=0.000000D+00 E= 7.008715D-02
MO Center= -1.5D-02, -7.1D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.731680 1 C py 295 -2.635778 12 N s
372 -2.216051 15 H s 46 2.024675 2 C pz
353 1.893349 14 N s 101 1.876970 4 C s
162 1.849879 6 C pz 382 1.804030 16 H s
266 1.699484 11 N s 470 -1.670562 20 O s
Vector 85 Occ=0.000000D+00 E= 7.524980D-02
MO Center= -1.5D-02, -1.1D+00, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.719873 5 C py 188 3.277956 8 H s
295 -2.892671 12 N s 392 2.369893 17 H s
16 2.333951 1 C py 44 -2.306102 2 C px
382 -2.291753 16 H s 161 -2.210772 6 C py
101 2.182688 4 C s 208 -2.158042 9 N s
Vector 86 Occ=0.000000D+00 E= 8.210807D-02
MO Center= -6.3D-02, -1.5D-01, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.769699 1 C py 160 -4.594885 6 C px
208 -3.444371 9 N s 101 3.181422 4 C s
73 -2.396898 3 C px 103 2.351381 4 C py
178 -2.334173 7 H s 132 2.241466 5 C py
353 2.232310 14 N s 162 1.953248 6 C pz
Vector 87 Occ=0.000000D+00 E= 8.750423D-02
MO Center= 1.2D-01, -8.0D-01, -9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.157905 10 C s 16 -5.045835 1 C py
101 -4.174550 4 C s 208 -3.035101 9 N s
104 2.375798 4 C pz 266 2.281065 11 N s
295 2.272609 12 N s 239 -2.026999 10 C py
17 1.893618 1 C pz 162 -1.755244 6 C pz
Vector 88 Occ=0.000000D+00 E= 8.928680D-02
MO Center= -9.4D-01, -1.2D+00, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.346131 10 C s 353 5.295392 14 N s
295 -4.327873 12 N s 160 -3.303687 6 C px
208 -3.126387 9 N s 131 2.841209 5 C px
567 2.800033 24 O s 162 2.777474 6 C pz
133 -2.504222 5 C pz 102 -2.444619 4 C px
Vector 89 Occ=0.000000D+00 E= 9.492596D-02
MO Center= 3.0D-01, -9.3D-01, -6.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.416193 1 C py 101 7.421103 4 C s
188 -6.906828 8 H s 208 -6.889065 9 N s
266 -6.394504 11 N s 103 6.097740 4 C py
353 -5.868151 14 N s 131 5.372400 5 C px
44 4.468397 2 C px 161 3.580891 6 C py
Vector 90 Occ=0.000000D+00 E= 9.760815D-02
MO Center= -5.9D-01, -5.7D-01, -8.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.908946 10 C s 15 -6.916317 1 C px
16 -5.841614 1 C py 73 -5.044700 3 C px
131 -4.981689 5 C px 160 4.972743 6 C px
178 -4.610807 7 H s 101 -4.552317 4 C s
74 -4.116287 3 C py 44 3.890359 2 C px
Vector 91 Occ=0.000000D+00 E= 1.035352D-01
MO Center= -8.9D-02, -1.1D+00, -6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.585395 3 C px 131 6.600395 5 C px
178 5.458914 7 H s 188 -5.018847 8 H s
102 -3.522438 4 C px 160 -3.402627 6 C px
74 3.026515 3 C py 353 2.769914 14 N s
15 2.648091 1 C px 237 2.298833 10 C s
Vector 92 Occ=0.000000D+00 E= 1.068012D-01
MO Center= 4.1D-01, -1.3D-01, -6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.029361 18 O s 295 4.755872 12 N s
353 -3.651984 14 N s 266 3.192314 11 N s
354 -2.579534 14 N px 470 -2.552662 20 O s
355 2.273879 14 N py 46 -1.993780 2 C pz
268 -1.944353 11 N py 239 -1.779165 10 C py
Vector 93 Occ=0.000000D+00 E= 1.108556D-01
MO Center= -1.0D+00, 2.1D-01, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.006771 10 C s 16 6.590149 1 C py
101 5.649919 4 C s 266 -5.056485 11 N s
74 4.738049 3 C py 178 4.669955 7 H s
211 4.231340 9 N pz 73 3.904054 3 C px
103 -3.118574 4 C py 372 -2.920138 15 H s
Vector 94 Occ=0.000000D+00 E= 1.147153D-01
MO Center= -4.9D-01, -7.8D-01, -2.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.748845 10 C s 101 -6.792239 4 C s
131 -6.284777 5 C px 160 6.125325 6 C px
208 -5.304252 9 N s 266 5.179271 11 N s
178 5.129518 7 H s 188 5.049122 8 H s
14 -4.723842 1 C s 295 -3.501007 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168828D-01
MO Center= -2.4D-01, 4.5D-01, -5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.404970 10 C s 295 -4.274529 12 N s
382 -3.629041 16 H s 268 3.041387 11 N py
103 2.803123 4 C py 499 -2.779468 21 O s
17 2.729185 1 C pz 266 -2.717555 11 N s
211 2.675932 9 N pz 45 2.581721 2 C py
Vector 96 Occ=0.000000D+00 E= 1.246352D-01
MO Center= 5.4D-01, -1.1D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.335367 11 N py 470 5.068260 20 O s
353 4.354355 14 N s 499 -3.834948 21 O s
15 3.701171 1 C px 101 3.607016 4 C s
16 3.580974 1 C py 160 -3.311610 6 C px
266 -2.560109 11 N s 237 -2.297545 10 C s
Vector 97 Occ=0.000000D+00 E= 1.292750D-01
MO Center= -3.7D-01, 1.2D+00, -8.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.990951 9 N s 266 -8.677745 11 N s
17 -6.760618 1 C pz 382 -5.757488 16 H s
162 5.073885 6 C pz 237 -4.951558 10 C s
46 4.575970 2 C pz 372 4.525164 15 H s
211 4.368843 9 N pz 160 4.217292 6 C px
Vector 98 Occ=0.000000D+00 E= 1.341172D-01
MO Center= 1.7D-01, 5.3D-01, -4.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.759883 1 C py 101 16.672930 4 C s
160 -9.053247 6 C px 237 -8.916567 10 C s
266 -8.647121 11 N s 132 6.057409 5 C py
208 -5.647444 9 N s 43 -5.185074 2 C s
295 4.811531 12 N s 74 4.784877 3 C py
Vector 99 Occ=0.000000D+00 E= 1.354982D-01
MO Center= -9.6D-01, -6.8D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.758792 2 C px 101 7.690980 4 C s
16 7.465154 1 C py 15 -6.523516 1 C px
132 6.100512 5 C py 73 -6.013249 3 C px
567 -5.991071 24 O s 266 -5.283119 11 N s
103 -4.918035 4 C py 45 -4.732248 2 C py
Vector 100 Occ=0.000000D+00 E= 1.366890D-01
MO Center= -4.8D-01, 4.5D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.942465 11 N s 16 -8.721654 1 C py
101 -8.466080 4 C s 208 -6.486127 9 N s
162 6.193159 6 C pz 133 -4.400710 5 C pz
17 -4.370940 1 C pz 382 4.265817 16 H s
392 -4.112630 17 H s 104 4.032677 4 C pz
Vector 101 Occ=0.000000D+00 E= 1.458835D-01
MO Center= -6.7D-01, 7.6D-01, -2.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.211879 1 C py 208 -12.025171 9 N s
101 10.962202 4 C s 160 -9.884971 6 C px
237 -8.826649 10 C s 353 8.867554 14 N s
74 5.626112 3 C py 15 5.449974 1 C px
43 -5.299490 2 C s 162 5.265149 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.476431D-01
MO Center= -2.7D-01, -2.2D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.301784 1 C py 101 10.375405 4 C s
44 9.172115 2 C px 15 -7.939762 1 C px
132 7.331105 5 C py 237 -6.758504 10 C s
160 5.850720 6 C px 102 5.806600 4 C px
266 -5.570543 11 N s 159 -5.505097 6 C s
Vector 103 Occ=0.000000D+00 E= 1.544349D-01
MO Center= -2.2D-01, -3.2D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.071374 1 C px 44 -4.592351 2 C px
567 4.401990 24 O s 131 4.297236 5 C px
188 -4.216254 8 H s 46 -3.632981 2 C pz
237 3.554754 10 C s 296 3.565541 12 N px
160 -3.425215 6 C px 295 -3.377192 12 N s
Vector 104 Occ=0.000000D+00 E= 1.557991D-01
MO Center= 3.8D-01, 2.1D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.568806 14 N s 208 -7.731432 9 N s
266 7.616847 11 N s 237 -7.375970 10 C s
160 -6.736301 6 C px 499 -5.550357 21 O s
470 5.485947 20 O s 103 4.608106 4 C py
268 4.497860 11 N py 269 -4.019433 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.589614D-01
MO Center= 4.5D-01, 7.4D-01, -9.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.809602 2 C px 45 -6.627082 2 C py
441 6.172409 19 O s 353 -6.048314 14 N s
295 5.591202 12 N s 392 5.227056 17 H s
16 4.262472 1 C py 132 3.888608 5 C py
74 3.755779 3 C py 73 -3.645242 3 C px
Vector 106 Occ=0.000000D+00 E= 1.656289D-01
MO Center= -2.5D-01, 3.0D-01, -9.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.878414 1 C py 101 14.054247 4 C s
266 -10.679683 11 N s 74 8.244308 3 C py
295 -7.742428 12 N s 132 7.092195 5 C py
160 -6.381603 6 C px 237 -5.752937 10 C s
103 -4.658981 4 C py 441 -4.585641 19 O s
Vector 107 Occ=0.000000D+00 E= 1.723041D-01
MO Center= 7.4D-01, 1.7D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.005342 18 O s 208 -6.954171 9 N s
266 6.551476 11 N s 46 -5.870996 2 C pz
355 4.523968 14 N py 103 -4.215080 4 C py
441 -4.122729 19 O s 538 -4.096684 23 O s
237 -3.908075 10 C s 132 3.589100 5 C py
Vector 108 Occ=0.000000D+00 E= 1.759028D-01
MO Center= -7.2D-01, -6.4D-03, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.045414 6 C px 208 11.724664 9 N s
353 -9.832187 14 N s 266 -6.535410 11 N s
17 -6.303838 1 C pz 15 -4.934373 1 C px
211 4.049941 9 N pz 412 4.066638 18 O s
45 -3.826091 2 C py 268 3.821689 11 N py
Vector 109 Occ=0.000000D+00 E= 1.805433D-01
MO Center= -2.2D-01, -1.3D+00, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.049984 12 N s 266 10.923408 11 N s
103 -10.305942 4 C py 44 7.579769 2 C px
45 -7.292261 2 C py 353 -7.308411 14 N s
162 -7.099471 6 C pz 160 6.587597 6 C px
17 5.904144 1 C pz 74 5.903561 3 C py
Vector 110 Occ=0.000000D+00 E= 1.826183D-01
MO Center= -4.8D-01, -4.5D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.400066 12 N s 16 15.004610 1 C py
101 13.085428 4 C s 44 13.003103 2 C px
266 -10.007090 11 N s 46 -9.390764 2 C pz
159 -7.794269 6 C s 538 -7.581883 23 O s
43 -7.495720 2 C s 45 -6.746883 2 C py
Vector 111 Occ=0.000000D+00 E= 1.861680D-01
MO Center= -4.1D-01, -8.7D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.245912 12 N s 208 10.818839 9 N s
44 9.486145 2 C px 15 -8.796895 1 C px
17 -7.729887 1 C pz 160 6.941977 6 C px
16 -6.455283 1 C py 162 5.114365 6 C pz
355 4.880475 14 N py 73 -4.305238 3 C px
Vector 112 Occ=0.000000D+00 E= 1.867331D-01
MO Center= -1.6D-02, -7.7D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.690943 14 N s 160 -11.696931 6 C px
295 -9.302787 12 N s 162 8.499212 6 C pz
161 -7.290776 6 C py 132 6.474646 5 C py
103 -6.261312 4 C py 44 -6.154583 2 C px
17 -5.886030 1 C pz 74 5.405655 3 C py
Vector 113 Occ=0.000000D+00 E= 1.961586D-01
MO Center= -2.4D-01, 5.8D-01, -4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.136768 10 C s 266 14.208919 11 N s
101 -13.548669 4 C s 16 -12.866813 1 C py
208 -10.767754 9 N s 160 8.102208 6 C px
162 -6.428617 6 C pz 132 -6.125919 5 C py
353 -6.102832 14 N s 17 5.186800 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.089371D-01
MO Center= 1.1D+00, -3.3D-02, 1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.981144 14 N s 266 11.215670 11 N s
16 -10.720864 1 C py 101 -10.707022 4 C s
160 -9.736002 6 C px 412 -7.027972 18 O s
355 -5.630023 14 N py 72 -5.590913 3 C s
15 5.433814 1 C px 268 -5.233670 11 N py
Vector 115 Occ=0.000000D+00 E= 2.095963D-01
MO Center= 1.4D-01, -1.5D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.637327 1 C py 101 14.153501 4 C s
295 -10.899672 12 N s 208 -8.666199 9 N s
237 -8.372878 10 C s 353 -7.383768 14 N s
132 6.255754 5 C py 72 5.386919 3 C s
14 5.172804 1 C s 268 4.882770 11 N py
Vector 116 Occ=0.000000D+00 E= 2.148177D-01
MO Center= -8.9D-02, -3.3D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.190733 1 C py 101 12.867275 4 C s
17 -7.779429 1 C pz 266 -7.689957 11 N s
44 7.593942 2 C px 295 6.072478 12 N s
132 5.975822 5 C py 353 -5.600505 14 N s
162 5.294121 6 C pz 237 -4.775502 10 C s
Vector 117 Occ=0.000000D+00 E= 2.200829D-01
MO Center= 5.3D-01, -6.4D-01, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.841521 2 C px 295 8.300906 12 N s
46 -6.995925 2 C pz 17 6.911042 1 C pz
15 -6.137055 1 C px 188 -5.605349 8 H s
131 5.120706 5 C px 45 -4.851595 2 C py
237 4.722835 10 C s 159 -4.261174 6 C s
Vector 118 Occ=0.000000D+00 E= 2.233225D-01
MO Center= -1.6D-01, -4.1D-01, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.355966 1 C py 101 10.738223 4 C s
44 6.734134 2 C px 353 6.523728 14 N s
237 -6.432986 10 C s 74 6.094650 3 C py
266 -5.572546 11 N s 538 -5.419420 23 O s
295 5.370451 12 N s 208 -4.915880 9 N s
Vector 119 Occ=0.000000D+00 E= 2.282791D-01
MO Center= -2.8D-01, -5.7D-01, 5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.266826 1 C py 15 -10.818330 1 C px
44 9.125021 2 C px 160 9.012724 6 C px
17 -8.871136 1 C pz 101 8.792790 4 C s
266 -7.717356 11 N s 46 6.454716 2 C pz
159 -5.955185 6 C s 178 5.700792 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315537D-01
MO Center= -3.1D-01, 6.4D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.821410 14 N s 17 -9.035826 1 C pz
162 6.647459 6 C pz 266 -6.374430 11 N s
160 -6.070286 6 C px 46 5.628319 2 C pz
295 5.576385 12 N s 237 5.366797 10 C s
161 -5.130542 6 C py 470 -5.098741 20 O s
Vector 121 Occ=0.000000D+00 E= 2.402568D-01
MO Center= -1.1D-01, 1.7D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.443717 6 C px 16 -11.538010 1 C py
353 -9.344264 14 N s 101 -8.952444 4 C s
15 -8.838630 1 C px 131 -6.973945 5 C px
43 6.312462 2 C s 161 4.194451 6 C py
44 3.871734 2 C px 295 -3.730867 12 N s
Vector 122 Occ=0.000000D+00 E= 2.434633D-01
MO Center= -7.1D-01, -1.2D+00, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.761597 1 C py 237 -10.598163 10 C s
45 9.865441 2 C py 103 8.882470 4 C py
101 7.483265 4 C s 74 -5.387910 3 C py
297 -5.303730 12 N py 208 -5.133010 9 N s
132 4.897477 5 C py 239 3.168668 10 C py
Vector 123 Occ=0.000000D+00 E= 2.488818D-01
MO Center= -1.1D+00, 1.9D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.681035 1 C px 44 -8.424510 2 C px
296 5.091122 12 N px 73 4.843180 3 C px
101 -4.506384 4 C s 160 -4.403219 6 C px
161 4.101081 6 C py 266 4.005867 11 N s
16 -3.955677 1 C py 132 -3.691656 5 C py
Vector 124 Occ=0.000000D+00 E= 2.513248D-01
MO Center= -5.1D-01, -2.3D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.392752 1 C py 101 10.776939 4 C s
17 -9.659081 1 C pz 237 -9.038387 10 C s
162 8.678158 6 C pz 295 7.705809 12 N s
297 6.872961 12 N py 44 6.801144 2 C px
74 6.518838 3 C py 45 -6.181933 2 C py
Vector 125 Occ=0.000000D+00 E= 2.584992D-01
MO Center= 5.6D-01, -3.8D-01, -7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.060074 11 N s 237 -12.096002 10 C s
132 -8.845334 5 C py 16 -6.670851 1 C py
101 -6.598998 4 C s 17 -6.378503 1 C pz
43 5.671619 2 C s 159 5.550306 6 C s
161 4.961243 6 C py 188 -4.220477 8 H s
Vector 126 Occ=0.000000D+00 E= 2.603164D-01
MO Center= -1.1D-01, -8.1D-01, -6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.117912 1 C py 101 22.110841 4 C s
208 -18.730551 9 N s 160 -13.398443 6 C px
15 12.794720 1 C px 17 12.345380 1 C pz
131 11.978329 5 C px 74 11.622235 3 C py
46 -9.103623 2 C pz 132 8.738893 5 C py
Vector 127 Occ=0.000000D+00 E= 2.628715D-01
MO Center= -3.2D-01, -3.3D-02, -4.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.257874 1 C py 101 18.110876 4 C s
237 -18.069606 10 C s 266 -10.440260 11 N s
132 7.836446 5 C py 295 -7.620391 12 N s
17 7.038961 1 C pz 14 5.785602 1 C s
72 5.749032 3 C s 45 5.207755 2 C py
Vector 128 Occ=0.000000D+00 E= 2.705711D-01
MO Center= 7.8D-02, 4.1D-01, -5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.390370 9 N s 44 -9.100113 2 C px
237 -8.652237 10 C s 16 -7.688507 1 C py
15 7.064159 1 C px 295 -6.057040 12 N s
46 5.887230 2 C pz 266 -5.575961 11 N s
17 -5.295473 1 C pz 132 -5.241384 5 C py
Vector 129 Occ=0.000000D+00 E= 2.783718D-01
MO Center= 9.3D-02, -1.0D+00, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.966829 9 N s 266 -7.834548 11 N s
15 7.354212 1 C px 353 -7.293720 14 N s
17 7.243628 1 C pz 162 -6.404112 6 C pz
46 -5.845069 2 C pz 131 5.098788 5 C px
160 -4.868118 6 C px 499 4.828742 21 O s
Vector 130 Occ=0.000000D+00 E= 2.791020D-01
MO Center= -3.8D-01, -1.4D-01, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 16.576922 1 C pz 46 -11.614277 2 C pz
162 -10.117835 6 C pz 237 -9.220371 10 C s
295 8.030950 12 N s 161 6.093560 6 C py
233 -5.696674 10 C s 211 -5.630676 9 N pz
103 5.307846 4 C py 75 4.999996 3 C pz
Vector 131 Occ=0.000000D+00 E= 2.842739D-01
MO Center= 1.1D-01, 1.9D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.717378 9 N s 16 -20.224098 1 C py
101 -17.075461 4 C s 353 15.197395 14 N s
15 -13.772857 1 C px 161 -11.811419 6 C py
355 7.719224 14 N py 103 -6.816118 4 C py
441 -6.793316 19 O s 131 -6.642196 5 C px
Vector 132 Occ=0.000000D+00 E= 2.908740D-01
MO Center= 4.2D-01, -3.1D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.887732 14 N s 161 -7.187645 6 C py
73 6.928022 3 C px 441 -6.458087 19 O s
355 6.007079 14 N py 44 -5.959782 2 C px
14 -5.624138 1 C s 237 5.637212 10 C s
268 -5.535867 11 N py 162 4.976488 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.937783D-01
MO Center= -2.4D-01, -1.6D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.113735 3 C px 131 10.213535 5 C px
15 9.185561 1 C px 353 -8.383712 14 N s
102 -7.292739 4 C px 178 6.011807 7 H s
266 5.962259 11 N s 188 -5.835094 8 H s
160 -5.614422 6 C px 44 -5.313907 2 C px
Vector 134 Occ=0.000000D+00 E= 2.967455D-01
MO Center= -7.1D-01, -4.1D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 10.248405 12 N s 266 -8.862720 11 N s
43 -6.438049 2 C s 132 6.384509 5 C py
188 5.877275 8 H s 45 -5.626879 2 C py
46 -5.649064 2 C pz 131 -5.642972 5 C px
298 5.004877 12 N pz 101 4.976157 4 C s
Vector 135 Occ=0.000000D+00 E= 2.975013D-01
MO Center= -5.5D-01, -7.4D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.649170 1 C py 208 -15.420206 9 N s
101 13.648844 4 C s 160 -11.052609 6 C px
15 9.407128 1 C px 131 8.916038 5 C px
295 7.018535 12 N s 43 -6.376801 2 C s
237 -6.150942 10 C s 324 6.087892 13 O s
Vector 136 Occ=0.000000D+00 E= 3.021022D-01
MO Center= 6.7D-01, -5.3D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.956117 14 N s 15 -7.137666 1 C px
355 -5.548374 14 N py 160 5.276883 6 C px
412 -5.126926 18 O s 44 4.975021 2 C px
266 4.508342 11 N s 10 3.910839 1 C s
208 -3.795062 9 N s 354 -3.795437 14 N px
Vector 137 Occ=0.000000D+00 E= 3.130474D-01
MO Center= -3.6D-01, 8.3D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.013330 11 N s 208 -16.514894 9 N s
295 -11.294261 12 N s 15 -10.547401 1 C px
237 9.374744 10 C s 44 7.516411 2 C px
73 -6.645706 3 C px 101 -6.544458 4 C s
296 -6.158253 12 N px 161 -5.708228 6 C py
Vector 138 Occ=0.000000D+00 E= 3.133551D-01
MO Center= 8.8D-01, 5.6D-01, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.959273 14 N s 208 4.064431 9 N s
266 -3.996977 11 N s 269 3.388268 11 N pz
237 -3.364519 10 C s 267 3.346494 11 N px
101 3.282177 4 C s 209 -3.184472 9 N px
45 -3.070644 2 C py 159 -3.028728 6 C s
Vector 139 Occ=0.000000D+00 E= 3.149384D-01
MO Center= -3.8D-01, -6.5D-01, -9.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.471418 1 C py 208 -14.365689 9 N s
101 12.045220 4 C s 160 -9.353218 6 C px
15 9.041705 1 C px 296 8.296486 12 N px
43 -8.233862 2 C s 74 7.799429 3 C py
295 7.206835 12 N s 324 -7.081332 13 O s
Vector 140 Occ=0.000000D+00 E= 3.174693D-01
MO Center= 4.0D-01, 7.3D-02, -8.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.911678 6 C py 266 -7.801986 11 N s
210 7.608326 9 N py 132 -5.693662 5 C py
354 -5.501968 14 N px 209 -3.821097 9 N px
160 3.685414 6 C px 208 -3.695986 9 N s
101 3.599695 4 C s 46 -3.514307 2 C pz
Vector 141 Occ=0.000000D+00 E= 3.209494D-01
MO Center= -3.9D-02, 3.6D-01, 7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.588069 9 N s 266 -15.676089 11 N s
44 10.084327 2 C px 15 -8.813667 1 C px
17 -7.913858 1 C pz 269 7.751238 11 N pz
160 7.560717 6 C px 45 -7.295437 2 C py
295 6.906385 12 N s 211 5.670520 9 N pz
Vector 142 Occ=0.000000D+00 E= 3.258089D-01
MO Center= 4.8D-01, 7.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.878574 11 N s 208 -18.055133 9 N s
211 -11.430877 9 N pz 161 -8.931187 6 C py
268 -8.516690 11 N py 269 -8.084710 11 N pz
101 -8.019226 4 C s 103 -5.889915 4 C py
297 -5.076081 12 N py 14 -4.919936 1 C s
Vector 143 Occ=0.000000D+00 E= 3.333338D-01
MO Center= 3.5D-02, 1.3D+00, 9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.016599 11 N s 101 -8.382694 4 C s
211 -7.885290 9 N pz 295 6.854475 12 N s
16 -6.208858 1 C py 237 -6.092183 10 C s
210 -5.100470 9 N py 17 4.857173 1 C pz
132 -4.335364 5 C py 45 -4.172881 2 C py
Vector 144 Occ=0.000000D+00 E= 3.357864D-01
MO Center= -5.0D-01, 1.8D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 15.744590 9 N py 237 -13.842603 10 C s
101 12.482375 4 C s 266 -10.101356 11 N s
16 8.907451 1 C py 160 -8.905713 6 C px
353 8.649030 14 N s 44 8.321687 2 C px
208 -7.566477 9 N s 45 7.259475 2 C py
Vector 145 Occ=0.000000D+00 E= 3.400901D-01
MO Center= -3.8D-01, -5.5D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.305608 3 C py 295 -6.239049 12 N s
160 -6.186464 6 C px 266 4.874827 11 N s
441 4.553504 19 O s 15 4.382922 1 C px
131 4.355942 5 C px 268 -4.251088 11 N py
353 -4.247573 14 N s 103 -4.126646 4 C py
Vector 146 Occ=0.000000D+00 E= 3.481079D-01
MO Center= 3.0D-01, -2.0D-01, -4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.351972 11 N s 16 -36.534385 1 C py
101 -35.712404 4 C s 160 13.536187 6 C px
159 10.709996 6 C s 14 -10.554475 1 C s
237 10.148821 10 C s 43 10.027255 2 C s
211 -9.497780 9 N pz 132 -9.190112 5 C py
Vector 147 Occ=0.000000D+00 E= 3.496272D-01
MO Center= 2.8D-01, -5.3D-01, -2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.696698 11 N s 237 -10.999241 10 C s
208 -9.825627 9 N s 353 9.123104 14 N s
15 -8.036639 1 C px 441 -7.977306 19 O s
355 7.542251 14 N py 324 6.443890 13 O s
44 6.326934 2 C px 354 -6.279992 14 N px
Vector 148 Occ=0.000000D+00 E= 3.567105D-01
MO Center= 8.2D-01, -2.5D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.654909 6 C px 16 -8.832292 1 C py
15 -8.335590 1 C px 355 6.254098 14 N py
354 -5.502864 14 N px 43 5.398752 2 C s
101 -5.274168 4 C s 131 -5.022131 5 C px
324 -4.651598 13 O s 441 -4.672507 19 O s
Vector 149 Occ=0.000000D+00 E= 3.599110D-01
MO Center= -1.3D+00, -2.0D-01, -3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.904029 11 N s 16 17.696195 1 C py
208 -16.050303 9 N s 44 15.046373 2 C px
353 12.647728 14 N s 45 -11.354649 2 C py
159 -10.545300 6 C s 15 -7.348987 1 C px
74 6.673929 3 C py 211 -6.187094 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.645021D-01
MO Center= 2.1D-01, 9.3D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 30.160866 11 N s 208 -19.142708 9 N s
211 -13.013362 9 N pz 101 -11.288419 4 C s
295 10.665222 12 N s 268 -9.982588 11 N py
16 -7.710602 1 C py 160 -7.491368 6 C px
15 7.381619 1 C px 14 -6.039218 1 C s
Vector 151 Occ=0.000000D+00 E= 3.682185D-01
MO Center= -3.0D-01, 8.7D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.279306 11 N s 208 -10.595513 9 N s
353 8.701899 14 N s 237 -8.342735 10 C s
160 -8.256480 6 C px 210 -7.463278 9 N py
295 6.948700 12 N s 297 6.958743 12 N py
161 -6.691740 6 C py 211 -6.001906 9 N pz
Vector 152 Occ=0.000000D+00 E= 3.696044D-01
MO Center= 5.7D-01, -3.0D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.339378 1 C py 101 16.748782 4 C s
266 -16.661482 11 N s 103 16.107993 4 C py
45 13.835028 2 C py 161 12.365677 6 C py
295 -10.270819 12 N s 14 8.644985 1 C s
237 -8.431384 10 C s 74 -8.225182 3 C py
Vector 153 Occ=0.000000D+00 E= 3.772069D-01
MO Center= -3.3D-01, -4.6D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.738757 2 C py 295 -10.539572 12 N s
103 9.432943 4 C py 208 -7.781273 9 N s
16 7.462322 1 C py 74 -7.323122 3 C py
17 7.219264 1 C pz 44 -6.607240 2 C px
268 5.478835 11 N py 441 5.318043 19 O s
Vector 154 Occ=0.000000D+00 E= 3.846365D-01
MO Center= 4.8D-02, 9.7D-01, 7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.286133 1 C py 101 26.360794 4 C s
208 -25.990987 9 N s 266 -21.017721 11 N s
103 14.656710 4 C py 45 11.432470 2 C py
72 9.647350 3 C s 161 9.458358 6 C py
499 9.437570 21 O s 353 -9.076675 14 N s
Vector 155 Occ=0.000000D+00 E= 3.878101D-01
MO Center= 2.0D-01, 6.8D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 49.538807 11 N s 101 -39.685690 4 C s
16 -34.976801 1 C py 237 19.848541 10 C s
211 -16.169460 9 N pz 132 -13.635465 5 C py
268 -13.641440 11 N py 14 -12.764666 1 C s
44 -12.620536 2 C px 208 -12.559612 9 N s
Vector 156 Occ=0.000000D+00 E= 3.950991D-01
MO Center= -7.7D-01, 6.0D-02, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 27.085304 12 N s 16 25.498312 1 C py
101 25.131451 4 C s 160 -18.273226 6 C px
43 -13.640712 2 C s 266 -13.486298 11 N s
567 -12.046574 24 O s 353 11.775844 14 N s
15 10.444867 1 C px 132 9.626870 5 C py
Vector 157 Occ=0.000000D+00 E= 4.029503D-01
MO Center= 4.6D-01, 5.6D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.532086 1 C py 208 -18.890606 9 N s
353 -15.584221 14 N s 101 14.423667 4 C s
15 12.786871 1 C px 160 -12.018270 6 C px
470 -9.979680 20 O s 268 -8.157472 11 N py
131 7.247541 5 C px 10 -6.559463 1 C s
Vector 158 Occ=0.000000D+00 E= 4.068955D-01
MO Center= 2.8D-01, 6.2D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 23.461131 14 N s 208 -21.183099 9 N s
16 19.947960 1 C py 44 15.285847 2 C px
101 13.979320 4 C s 17 12.060197 1 C pz
160 -9.517134 6 C px 441 -9.251455 19 O s
159 -9.054169 6 C s 132 8.919643 5 C py
Vector 159 Occ=0.000000D+00 E= 4.144548D-01
MO Center= -1.7D-01, 5.6D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.173845 12 N s 160 19.473301 6 C px
208 17.434928 9 N s 15 -15.223659 1 C px
44 14.984827 2 C px 101 -14.556244 4 C s
16 -13.893639 1 C py 353 -13.376121 14 N s
296 -10.566529 12 N px 567 -10.373135 24 O s
Vector 160 Occ=0.000000D+00 E= 4.165337D-01
MO Center= 5.1D-01, 2.4D-01, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 29.272524 9 N s 353 22.797107 14 N s
16 -21.212252 1 C py 266 -14.568989 11 N s
101 -14.224908 4 C s 237 10.607699 10 C s
269 9.557039 11 N pz 295 9.236799 12 N s
412 -8.729903 18 O s 499 7.360774 21 O s
Vector 161 Occ=0.000000D+00 E= 4.278806D-01
MO Center= -2.2D-01, 8.8D-02, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.158537 11 N s 353 -13.803372 14 N s
101 -13.216159 4 C s 211 -12.225087 9 N pz
16 -11.621822 1 C py 160 10.483257 6 C px
17 9.503452 1 C pz 295 9.409543 12 N s
210 9.006502 9 N py 567 -8.448013 24 O s
Vector 162 Occ=0.000000D+00 E= 4.384010D-01
MO Center= -3.3D-01, 4.4D-02, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.618485 6 C px 15 -9.712700 1 C px
266 -9.479088 11 N s 44 8.049327 2 C px
237 7.756105 10 C s 162 -6.543303 6 C pz
68 -5.830541 3 C s 210 -5.720866 9 N py
356 5.717061 14 N pz 17 5.667328 1 C pz
Vector 163 Occ=0.000000D+00 E= 4.449242D-01
MO Center= 1.2D-01, 2.7D-01, 5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 11.979400 20 O s 266 9.929609 11 N s
237 -9.246269 10 C s 16 -9.081841 1 C py
101 -8.808896 4 C s 499 -8.677199 21 O s
155 6.802224 6 C s 39 6.433811 2 C s
74 -5.829839 3 C py 268 5.810537 11 N py
Vector 164 Occ=0.000000D+00 E= 4.479259D-01
MO Center= -6.7D-02, -3.9D-02, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.345474 11 N s 101 -14.698486 4 C s
44 -13.526866 2 C px 470 -12.579054 20 O s
17 -9.907468 1 C pz 74 -9.917282 3 C py
46 9.391510 2 C pz 16 -9.288558 1 C py
160 -9.053216 6 C px 353 8.966155 14 N s
Vector 165 Occ=0.000000D+00 E= 4.586483D-01
MO Center= -2.8D-01, -5.4D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.609128 1 C py 101 15.232827 4 C s
208 -12.262159 9 N s 538 -7.703076 23 O s
237 -6.731484 10 C s 441 6.248594 19 O s
74 5.850458 3 C py 72 5.414895 3 C s
132 4.633475 5 C py 324 -4.576341 13 O s
Vector 166 Occ=0.000000D+00 E= 4.639746D-01
MO Center= -4.2D-02, -6.4D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.845381 12 N s 266 12.583922 11 N s
441 -11.561665 19 O s 353 10.655600 14 N s
538 -9.636414 23 O s 10 -8.690270 1 C s
68 -8.122437 3 C s 499 -7.721675 21 O s
355 7.415986 14 N py 45 -7.037857 2 C py
Vector 167 Occ=0.000000D+00 E= 4.665262D-01
MO Center= -1.1D+00, -1.7D-01, 9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 15.463032 23 O s 295 -11.037943 12 N s
567 -8.752242 24 O s 160 -7.705394 6 C px
44 -7.661479 2 C px 297 -7.561768 12 N py
45 7.304626 2 C py 298 -7.047398 12 N pz
15 6.500580 1 C px 39 -5.062555 2 C s
Vector 168 Occ=0.000000D+00 E= 4.752880D-01
MO Center= 1.3D-01, 2.2D-01, -2.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.659670 9 N py 353 11.884660 14 N s
538 11.676395 23 O s 441 -10.159220 19 O s
16 9.302367 1 C py 101 9.114493 4 C s
160 -8.701299 6 C px 295 -8.396755 12 N s
266 -8.338652 11 N s 39 7.343467 2 C s
Vector 169 Occ=0.000000D+00 E= 4.794179D-01
MO Center= -1.9D-01, -6.6D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.964085 19 O s 567 -12.730413 24 O s
44 10.318316 2 C px 295 10.368738 12 N s
16 9.555683 1 C py 297 -8.868645 12 N py
68 -8.526271 3 C s 412 -8.565786 18 O s
538 7.776388 23 O s 208 -7.461729 9 N s
Vector 170 Occ=0.000000D+00 E= 4.838467D-01
MO Center= 4.0D-01, -3.2D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.602631 11 N s 412 -15.801801 18 O s
160 -14.170088 6 C px 353 12.071468 14 N s
470 -10.646654 20 O s 15 10.538672 1 C px
567 9.726316 24 O s 44 -9.542324 2 C px
441 9.065085 19 O s 354 8.879022 14 N px
Vector 171 Occ=0.000000D+00 E= 4.938796D-01
MO Center= -3.1D-01, 6.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.156471 11 N s 16 -23.203285 1 C py
101 -21.613020 4 C s 499 -17.073328 21 O s
268 11.764666 11 N py 470 10.517576 20 O s
538 9.943246 23 O s 237 9.340472 10 C s
210 -8.804892 9 N py 155 -8.569900 6 C s
Vector 172 Occ=0.000000D+00 E= 5.010342D-01
MO Center= -5.4D-01, 2.8D-02, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 12.831674 24 O s 295 -11.673371 12 N s
499 -9.605314 21 O s 44 -8.820612 2 C px
237 8.196017 10 C s 266 7.665065 11 N s
101 -7.490613 4 C s 16 -7.113925 1 C py
470 7.136538 20 O s 296 6.844085 12 N px
center of mass
--------------
x = -0.05720232 y = -0.02999414 z = 0.02989614
moments of inertia (a.u.)
------------------
4048.850933360738 -162.260587944772 542.001392515376
-162.260587944772 3680.554314306802 -527.098852132530
542.001392515376 -527.098852132530 6167.174837668536
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.226623 4.470423 4.470423 -9.167469
1 0 1 0 -2.200385 1.704591 1.704591 -5.609567
1 0 0 1 -1.570495 -0.262236 -0.262236 -1.046024
2 2 0 0 -88.937382 -779.581999 -779.581999 1470.226616
2 1 1 0 -5.399903 -39.385938 -39.385938 73.371973
2 1 0 1 0.729924 136.317157 136.317157 -271.904389
2 0 2 0 -67.739974 -900.153960 -900.153960 1732.567945
2 0 1 1 -3.742320 -128.342453 -128.342453 252.942585
2 0 0 2 -79.340894 -241.635493 -241.635493 403.930092
Line search:
step= 1.00 grad=-8.6D-06 hess= 2.9D-06 energy= -1015.931710 mode=downhill
new step= 1.47 predicted energy= -1015.931710
--------
Step 21
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07752815 0.06403046 -0.17836815
2 C 6.0000 -1.28025646 -0.59771657 0.10966668
3 C 6.0000 -1.41932131 -1.97071874 0.03521688
4 C 6.0000 -0.31683888 -2.75426895 -0.29176227
5 C 6.0000 0.89928636 -2.14346452 -0.57888026
6 C 6.0000 0.98746125 -0.76340648 -0.54477977
7 H 1.0000 -2.37398238 -2.42950259 0.23835717
8 H 1.0000 1.77819546 -2.71991946 -0.82949810
9 N 7.0000 0.07314829 1.46689283 -0.10468076
10 C 6.0000 -0.42591392 2.39668092 -1.11157241
11 N 7.0000 0.49948724 1.98979712 1.10190070
12 N 7.0000 -2.49158449 0.15569738 0.51624398
13 O 8.0000 -0.49684718 -4.09536001 -0.31973406
14 N 7.0000 2.29449881 -0.18651696 -0.92928910
15 H 1.0000 -1.25759588 2.98017647 -0.72142169
16 H 1.0000 -0.75226371 1.80421114 -1.96149492
17 H 1.0000 0.37295198 3.06182654 -1.42990266
18 O 8.0000 3.29065366 -0.78052907 -0.54553624
19 O 8.0000 2.28447182 0.81255484 -1.63158413
20 O 8.0000 0.86020484 1.18632007 1.95403054
21 O 8.0000 0.49627385 3.20569806 1.19472800
22 H 1.0000 0.32516175 -4.54889228 -0.53457106
23 O 8.0000 -2.33973051 1.18720707 1.14972253
24 O 8.0000 -3.56803242 -0.32600092 0.19314547
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.4553370358
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.1867104109 -5.6031707851 -1.0469205086
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.32095E-07
Largest S eigenvalue : 6.03131E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.32D-07 5.36D-07 5.59D-07 2.06D-06 4.16D-06 6.03D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 7852.1
Time prior to 1st pass: 7852.1
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317031078 -2.44D+03 3.38D-05 6.35D-05 7877.3
d= 0,ls=0.0,diis 2 -1015.9317115185 -8.41D-06 1.43D-05 1.95D-05 7898.9
d= 0,ls=0.0,diis 3 -1015.9317049773 6.54D-06 9.81D-06 8.96D-05 7920.6
d= 0,ls=0.0,diis 4 -1015.9317134250 -8.45D-06 1.18D-06 2.33D-07 7942.3
d= 0,ls=0.0,diis 5 -1015.9317134271 -2.16D-09 6.56D-07 2.21D-07 7964.0
Total DFT energy = -1015.931713427121
One electron energy = -4217.073750391063
Coulomb energy = 1904.552648671385
Exchange-Corr. energy = -127.865948743209
Nuclear repulsion energy = 1424.455337035766
Numeric. integr. density = 131.999939777057
Total iterative time = 111.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023653D+01
MO Center= -4.3D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452893 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273863D+00
MO Center= 1.5D+00, 1.7D-02, -6.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.347888 14 N s 404 0.236465 18 O s
433 0.237645 19 O s 287 0.170016 12 N s
349 0.154366 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273353D+00
MO Center= -1.7D+00, 2.2D-01, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.348620 12 N s 530 0.239482 23 O s
559 0.236115 24 O s 345 -0.172453 14 N s
291 0.152560 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262448D+00
MO Center= 5.2D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400982 11 N s 491 0.249951 21 O s
462 0.239390 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130020D+00
MO Center= -3.4D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505032 13 O s 320 0.349387 13 O s
312 -0.171464 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101535D+00
MO Center= 2.5D+00, -5.6D-02, -9.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.353086 18 O s 433 -0.352577 19 O s
408 0.241881 18 O s 437 -0.241628 19 O s
347 -0.154821 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100599D+00
MO Center= -2.7D+00, 3.1D-01, 5.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353174 24 O s 530 -0.350436 23 O s
534 -0.246843 23 O s 563 0.245299 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080646D+00
MO Center= 6.0D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350483 21 O s 462 -0.347576 20 O s
466 -0.256575 20 O s 495 0.253662 21 O s
260 0.202954 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015994D+00
MO Center= 9.7D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401476 9 N s 204 0.245102 9 N s
6 0.178686 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415569D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220444 6 C s 35 0.213924 2 C s
122 0.184597 5 C s 64 0.179894 3 C s
200 -0.155548 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768392D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262891 2 C s 151 -0.256164 6 C s
353 0.165078 14 N s 64 0.163640 3 C s
295 -0.161660 12 N s 122 -0.157170 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349160D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278643 4 C s 6 -0.179563 1 C s
64 0.171579 3 C s 122 0.171620 5 C s
Vector 30 Occ=2.000000D+00 E=-7.738837D-01
MO Center= -5.0D-03, 1.0D+00, -5.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.198116 10 C s 258 -0.196280 11 N s
6 0.173051 1 C s
Vector 31 Occ=2.000000D+00 E=-7.705021D-01
MO Center= -2.5D-01, 1.0D+00, -4.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.309115 10 C s 6 -0.191868 1 C s
10 -0.152828 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563456D-01
MO Center= 4.7D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280415 5 C s 64 -0.260909 3 C s
345 -0.161199 14 N s
Vector 33 Occ=2.000000D+00 E=-6.991113D-01
MO Center= -4.4D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.218034 4 C s 318 0.157265 13 O py
Vector 34 Occ=2.000000D+00 E=-6.492957D-01
MO Center= -2.3D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.145775 12 N s 8 -0.143371 1 C py
151 0.137702 6 C s
Vector 35 Occ=2.000000D+00 E=-6.390112D-01
MO Center= 1.9D-01, -2.7D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218980 14 N s 408 -0.170396 18 O s
404 -0.166063 18 O s 437 -0.165468 19 O s
433 -0.160056 19 O s
Vector 36 Occ=2.000000D+00 E=-6.187092D-01
MO Center= 6.8D-02, -9.5D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154541 19 O s
Vector 37 Occ=2.000000D+00 E=-5.976786D-01
MO Center= -3.7D-01, -3.6D-01, -7.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.226241 9 N s 534 -0.174992 23 O s
266 -0.151649 11 N s 530 -0.152045 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867034D-01
MO Center= 5.9D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.291929 9 N s 466 -0.258552 20 O s
462 -0.238706 20 O s 258 0.233631 11 N s
495 -0.227816 21 O s 491 -0.204492 21 O s
266 -0.186785 11 N s 262 0.155904 11 N s
Vector 39 Occ=2.000000D+00 E=-5.801763D-01
MO Center= -1.5D-03, 5.1D-04, 9.0D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.205414 9 N s 353 0.163895 14 N s
290 0.156414 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731581D-01
MO Center= -7.6D-01, -3.2D-01, 2.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.204005 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.670670D-01
MO Center= 1.9D-01, 1.4D+00, 7.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.270161 11 N px 255 0.178093 11 N px
263 0.165509 11 N px
Vector 42 Occ=2.000000D+00 E=-5.634733D-01
MO Center= 1.7D+00, -1.2D-01, -6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.242637 14 N pz 435 0.169065 19 O py
437 0.164366 19 O s 408 -0.161547 18 O s
344 0.159655 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.584288D-01
MO Center= -1.9D+00, -6.9D-01, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237111 24 O s 559 0.199733 24 O s
288 0.178889 12 N px 560 -0.169862 24 O px
Vector 44 Occ=2.000000D+00 E=-5.548248D-01
MO Center= -6.7D-02, 1.6D+00, 2.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178828 21 O s 491 0.150424 21 O s
Vector 45 Occ=2.000000D+00 E=-5.491731D-01
MO Center= 9.7D-01, -9.2D-02, -4.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202381 14 N py 437 -0.188783 19 O s
408 0.161899 18 O s
Vector 46 Occ=2.000000D+00 E=-5.312900D-01
MO Center= 7.9D-02, -3.8D-01, 4.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.158001 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158313D-01
MO Center= -2.3D-01, 5.8D-01, 6.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.170626 20 O s 495 -0.166703 21 O s
260 0.156198 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870438D-01
MO Center= -5.7D-01, -3.9D-01, -1.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155753 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804578D-01
MO Center= -3.1D-01, -2.5D+00, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.231982 13 O pz 101 -0.218924 4 C s
16 -0.209606 1 C py 323 0.201588 13 O pz
96 0.200469 4 C pz 266 0.193715 11 N s
315 0.158061 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720562D-01
MO Center= -5.2D-02, -9.5D-01, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.137677 3 C px 230 0.135247 10 C px
186 0.129364 8 H s
Vector 51 Occ=2.000000D+00 E=-4.574040D-01
MO Center= -3.3D-01, 1.2D+00, -7.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.196712 10 C px 370 -0.165344 15 H s
Vector 52 Occ=2.000000D+00 E=-4.449204D-01
MO Center= -3.3D-01, 1.8D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223326 10 C py 380 -0.217290 16 H s
266 0.184268 11 N s 227 0.159808 10 C py
235 0.151140 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360347D-01
MO Center= -4.0D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255636 13 O px 320 -0.221029 13 O s
321 0.200778 13 O px 313 0.179123 13 O px
94 -0.169289 4 C px 98 -0.161825 4 C px
Vector 54 Occ=2.000000D+00 E=-4.149629D-01
MO Center= -2.0D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.249504 11 N s 319 -0.224588 13 O pz
101 -0.201914 4 C s 323 -0.200040 13 O pz
16 -0.183542 1 C py 9 0.160332 1 C pz
154 0.155606 6 C pz 315 -0.153363 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.611684D-01
MO Center= -2.9D-02, -6.1D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.193192 18 O py 561 0.178248 24 O py
410 0.175074 18 O py 565 0.162533 24 O py
Vector 56 Occ=2.000000D+00 E=-3.567705D-01
MO Center= 2.1D+00, 1.8D-01, -9.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.321365 1 C py 101 0.241780 4 C s
436 0.240515 19 O pz 440 0.221923 19 O pz
407 -0.218758 18 O pz 160 -0.209556 6 C px
411 -0.194819 18 O pz 155 -0.168256 6 C s
432 0.166006 19 O pz 208 -0.164021 9 N s
Vector 57 Occ=2.000000D+00 E=-3.558759D-01
MO Center= -1.9D+00, 5.2D-01, 4.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.222026 23 O pz 531 -0.212759 23 O px
537 0.206943 23 O pz 535 -0.200107 23 O px
529 0.153916 23 O pz 39 0.152165 2 C s
562 -0.151542 24 O pz
Vector 58 Occ=2.000000D+00 E=-3.528270D-01
MO Center= -1.4D+00, 3.7D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.226725 12 N s 44 0.204723 2 C px
562 0.205153 24 O pz 566 0.189583 24 O pz
434 0.177091 19 O px 45 -0.170292 2 C py
438 0.163948 19 O px 533 -0.156997 23 O pz
16 0.155378 1 C py 531 -0.154680 23 O px
Vector 59 Occ=2.000000D+00 E=-3.501720D-01
MO Center= 1.0D+00, 2.1D-01, -6.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.231412 19 O px 438 0.215636 19 O px
160 -0.172750 6 C px 430 0.162078 19 O px
407 -0.153842 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.444042D-01
MO Center= 4.8D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.408434 9 N s 494 0.277043 21 O pz
498 0.252140 21 O pz 16 -0.231186 1 C py
465 0.210460 20 O pz 101 -0.193988 4 C s
490 0.194295 21 O pz 469 0.181901 20 O pz
461 0.150878 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362327D-01
MO Center= -4.2D-01, -6.5D-02, -7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.217563 24 O py 565 0.196427 24 O py
531 0.178654 23 O px 406 -0.174947 18 O py
535 0.167041 23 O px 410 -0.155535 18 O py
557 0.151402 24 O py
Vector 62 Occ=2.000000D+00 E=-3.280170D-01
MO Center= 4.4D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.281592 20 O px 492 0.281991 21 O px
467 -0.255388 20 O px 496 0.255250 21 O px
459 -0.193872 20 O px 488 0.194042 21 O px
101 0.175696 4 C s 16 0.162510 1 C py
208 -0.160561 9 N s
Vector 63 Occ=2.000000D+00 E=-3.201862D-01
MO Center= 5.2D-02, -6.3D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.159338 19 O px 208 0.157436 9 N s
38 0.154079 2 C pz 266 -0.154235 11 N s
125 -0.152839 5 C pz 438 0.153298 19 O px
Vector 64 Occ=2.000000D+00 E=-3.177404D-01
MO Center= 3.8D-01, 7.6D-01, 9.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.237568 20 O py 468 0.212046 20 O py
494 -0.209356 21 O pz 266 -0.203253 11 N s
10 0.195979 1 C s 498 -0.196776 21 O pz
460 0.166837 20 O py 469 0.160214 20 O pz
208 0.150657 9 N s
Vector 65 Occ=2.000000D+00 E=-2.979750D-01
MO Center= 9.5D-02, 1.2D+00, 6.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.300654 9 N px 205 0.294948 9 N px
197 0.202483 9 N px 11 -0.161218 1 C px
Vector 66 Occ=2.000000D+00 E=-2.913523D-01
MO Center= 3.1D-02, -3.1D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174523 1 C pz 319 0.166562 13 O pz
323 0.159752 13 O pz
Vector 67 Occ=0.000000D+00 E=-1.325644D-01
MO Center= -8.3D-01, -5.2D-01, -2.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.273820 1 C py 101 0.218049 4 C s
294 -0.215198 12 N pz 266 -0.210495 11 N s
129 -0.192964 5 C pz 290 -0.190656 12 N pz
71 0.182721 3 C pz 537 0.173409 23 O pz
133 -0.167561 5 C pz 566 0.167619 24 O pz
Vector 68 Occ=0.000000D+00 E=-1.251837D-01
MO Center= 6.7D-01, -9.8D-02, -4.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.240292 1 C py 352 -0.238100 14 N pz
101 0.226785 4 C s 13 0.223470 1 C pz
348 -0.207689 14 N pz 266 -0.203584 11 N s
411 0.186261 18 O pz 440 0.174186 19 O pz
210 0.168652 9 N py 294 -0.168134 12 N pz
Vector 69 Occ=0.000000D+00 E=-6.592384D-02
MO Center= 4.9D-01, 1.3D+00, 8.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.464200 14 N s 263 0.380857 11 N px
259 0.322175 11 N px 496 -0.232790 21 O px
467 -0.225568 20 O px 17 0.224230 1 C pz
255 0.215892 11 N px 492 -0.199115 21 O px
160 -0.189132 6 C px 266 -0.187797 11 N s
Vector 70 Occ=0.000000D+00 E=-6.056518D-02
MO Center= 2.7D-01, -4.2D-01, -3.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.356352 1 C py 100 -0.319561 4 C pz
17 -0.314400 1 C pz 160 -0.310988 6 C px
162 0.265503 6 C pz 208 -0.251727 9 N s
266 0.246258 11 N s 237 -0.226673 10 C s
96 -0.222589 4 C pz 13 -0.220578 1 C pz
Vector 71 Occ=0.000000D+00 E=-5.577197D-02
MO Center= -5.9D-01, -8.4D-01, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.474447 6 C pz 133 -0.466796 5 C pz
42 -0.343346 2 C pz 46 -0.334345 2 C pz
129 -0.270170 5 C pz 158 0.255769 6 C pz
353 0.254160 14 N s 38 -0.225437 2 C pz
75 0.215743 3 C pz 294 0.214045 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.072940D-02
MO Center= 9.2D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.216997 8 H s 518 1.072644 22 H s
131 -0.876604 5 C px 101 -0.671603 4 C s
517 0.627033 22 H s 160 0.552866 6 C px
103 0.510131 4 C py 295 -0.482871 12 N s
44 -0.457520 2 C px 97 -0.423992 4 C s
Vector 73 Occ=0.000000D+00 E=-1.239345D-02
MO Center= -9.9D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.229469 10 C s 382 -2.239345 16 H s
208 -1.368043 9 N s 178 -1.321916 7 H s
233 1.123893 10 C s 353 1.089154 14 N s
73 -1.063263 3 C px 160 -0.857606 6 C px
44 0.827760 2 C px 74 -0.713098 3 C py
Vector 74 Occ=0.000000D+00 E= 2.211648D-03
MO Center= 7.0D-01, -1.9D+00, -9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.502192 8 H s 131 -2.751323 5 C px
178 -2.392279 7 H s 73 -2.377170 3 C px
16 -2.282688 1 C py 101 -1.837491 4 C s
237 -1.625386 10 C s 208 1.609419 9 N s
15 -1.570095 1 C px 160 1.461666 6 C px
Vector 75 Occ=0.000000D+00 E= 5.940758D-03
MO Center= -2.4D+00, -1.9D+00, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.084555 7 H s 73 2.898442 3 C px
44 -1.568483 2 C px 15 1.510471 1 C px
72 -1.516451 3 C s 131 1.128200 5 C px
101 -1.116915 4 C s 382 -1.079844 16 H s
160 -1.070643 6 C px 353 1.051364 14 N s
Vector 76 Occ=0.000000D+00 E= 1.101021D-02
MO Center= 3.0D-01, 3.3D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.809550 10 C s 188 3.362833 8 H s
160 2.816029 6 C px 131 -2.740680 5 C px
353 -1.643906 14 N s 15 -1.481532 1 C px
392 -1.472486 17 H s 295 -1.449006 12 N s
372 -1.406200 15 H s 103 -1.373371 4 C py
Vector 77 Occ=0.000000D+00 E= 2.715132D-02
MO Center= 1.5D-01, 7.8D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.175772 16 H s 295 2.859233 12 N s
208 -2.121416 9 N s 17 2.013841 1 C pz
392 -1.884242 17 H s 160 -1.614518 6 C px
46 -1.489454 2 C pz 211 -1.344815 9 N pz
269 -1.343168 11 N pz 372 -1.285349 15 H s
Vector 78 Occ=0.000000D+00 E= 3.298583D-02
MO Center= -2.9D-01, 1.4D-01, -9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.475973 2 C px 160 3.034304 6 C px
295 2.678359 12 N s 353 -2.460600 14 N s
392 2.391109 17 H s 45 -1.914023 2 C py
372 -1.596359 15 H s 178 1.576872 7 H s
188 -1.550928 8 H s 15 -1.125139 1 C px
Vector 79 Occ=0.000000D+00 E= 3.792621D-02
MO Center= -6.4D-01, 3.4D-01, -5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.669269 15 H s 162 1.799411 6 C pz
16 1.613538 1 C py 392 -1.591211 17 H s
133 -1.474098 5 C pz 101 1.360843 4 C s
382 -1.272989 16 H s 295 -1.166913 12 N s
45 1.147449 2 C py 46 1.065378 2 C pz
Vector 80 Occ=0.000000D+00 E= 4.952507D-02
MO Center= -3.8D-01, 9.8D-02, -6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.900205 10 C s 103 3.717676 4 C py
44 -3.027723 2 C px 132 -2.608926 5 C py
101 -2.526399 4 C s 188 -2.091182 8 H s
518 2.053271 22 H s 15 2.036742 1 C px
16 -2.027519 1 C py 372 -1.998595 15 H s
Vector 81 Occ=0.000000D+00 E= 5.692816D-02
MO Center= 4.4D-01, -2.7D+00, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.853605 6 C px 132 2.651221 5 C py
518 2.413668 22 H s 103 2.343248 4 C py
15 -2.242489 1 C px 188 2.024249 8 H s
372 2.026026 15 H s 178 1.947963 7 H s
324 1.914010 13 O s 44 1.868302 2 C px
Vector 82 Occ=0.000000D+00 E= 6.056899D-02
MO Center= 2.3D-01, -4.9D-01, -9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.306252 6 C px 16 -3.645395 1 C py
237 3.410367 10 C s 208 3.206771 9 N s
353 -3.210991 14 N s 188 -3.036631 8 H s
15 -2.543277 1 C px 392 -2.505370 17 H s
162 -2.204996 6 C pz 178 -2.117625 7 H s
Vector 83 Occ=0.000000D+00 E= 6.789413D-02
MO Center= -8.4D-01, -1.3D+00, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 3.886665 11 N s 295 3.778175 12 N s
16 -3.669286 1 C py 237 3.245402 10 C s
101 -3.204053 4 C s 103 -3.027903 4 C py
44 2.938814 2 C px 45 -2.462860 2 C py
46 -2.425211 2 C pz 162 -2.399652 6 C pz
Vector 84 Occ=0.000000D+00 E= 7.011224D-02
MO Center= -1.8D-02, -7.1D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.729511 1 C py 295 -2.645099 12 N s
372 -2.215061 15 H s 46 2.028611 2 C pz
353 1.887272 14 N s 101 1.876949 4 C s
162 1.854305 6 C pz 382 1.799733 16 H s
266 1.697861 11 N s 470 -1.671419 20 O s
Vector 85 Occ=0.000000D+00 E= 7.523892D-02
MO Center= -1.5D-02, -1.1D+00, -8.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.723857 5 C py 188 3.272430 8 H s
295 -2.902132 12 N s 392 2.369905 17 H s
16 2.346797 1 C py 44 -2.309439 2 C px
382 -2.289094 16 H s 161 -2.213732 6 C py
101 2.193684 4 C s 208 -2.161976 9 N s
Vector 86 Occ=0.000000D+00 E= 8.211062D-02
MO Center= -6.6D-02, -1.5D-01, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.760075 1 C py 160 -4.596283 6 C px
208 -3.446908 9 N s 101 3.177581 4 C s
73 -2.399156 3 C px 103 2.340144 4 C py
178 -2.337734 7 H s 132 2.236415 5 C py
353 2.221011 14 N s 162 1.944581 6 C pz
Vector 87 Occ=0.000000D+00 E= 8.749653D-02
MO Center= 1.2D-01, -8.1D-01, -9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.209224 10 C s 16 -5.065368 1 C py
101 -4.189380 4 C s 208 -3.058495 9 N s
104 2.392049 4 C pz 266 2.294028 11 N s
295 2.221046 12 N s 239 -2.033318 10 C py
17 1.887215 1 C pz 162 -1.726634 6 C pz
Vector 88 Occ=0.000000D+00 E= 8.930080D-02
MO Center= -9.3D-01, -1.2D+00, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.296681 14 N s 237 5.264215 10 C s
295 -4.348938 12 N s 160 -3.302451 6 C px
208 -3.095309 9 N s 131 2.858797 5 C px
162 2.802832 6 C pz 567 2.811310 24 O s
133 -2.502129 5 C pz 102 -2.450260 4 C px
Vector 89 Occ=0.000000D+00 E= 9.490322D-02
MO Center= 3.0D-01, -9.3D-01, -6.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.407843 1 C py 101 7.422607 4 C s
188 -6.886145 8 H s 208 -6.890544 9 N s
266 -6.402250 11 N s 103 6.094932 4 C py
353 -5.883400 14 N s 131 5.351939 5 C px
44 4.492032 2 C px 161 3.577872 6 C py
Vector 90 Occ=0.000000D+00 E= 9.761841D-02
MO Center= -5.9D-01, -5.7D-01, -8.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.898058 10 C s 15 -6.916006 1 C px
16 -5.847474 1 C py 73 -5.046307 3 C px
131 -4.995446 5 C px 160 4.965222 6 C px
178 -4.613267 7 H s 101 -4.566770 4 C s
74 -4.110853 3 C py 44 3.886733 2 C px
Vector 91 Occ=0.000000D+00 E= 1.035359D-01
MO Center= -8.4D-02, -1.2D+00, -6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.604290 3 C px 131 6.628980 5 C px
178 5.477371 7 H s 188 -5.039365 8 H s
102 -3.524436 4 C px 160 -3.410130 6 C px
74 3.032808 3 C py 353 2.736681 14 N s
15 2.663341 1 C px 237 2.314865 10 C s
Vector 92 Occ=0.000000D+00 E= 1.068125D-01
MO Center= 4.0D-01, -1.2D-01, -6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.037262 18 O s 295 4.724803 12 N s
353 -3.655607 14 N s 266 3.215548 11 N s
354 -2.587875 14 N px 470 -2.543934 20 O s
355 2.281115 14 N py 46 -2.005973 2 C pz
268 -1.937614 11 N py 239 -1.786600 10 C py
Vector 93 Occ=0.000000D+00 E= 1.108690D-01
MO Center= -1.0D+00, 2.1D-01, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.974673 10 C s 16 6.578063 1 C py
101 5.657558 4 C s 266 -5.054782 11 N s
74 4.729832 3 C py 178 4.648306 7 H s
211 4.229655 9 N pz 73 3.887924 3 C px
103 -3.124022 4 C py 372 -2.928180 15 H s
Vector 94 Occ=0.000000D+00 E= 1.147234D-01
MO Center= -5.0D-01, -7.8D-01, -2.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.806712 10 C s 101 -6.797099 4 C s
131 -6.288784 5 C px 160 6.128093 6 C px
208 -5.290222 9 N s 178 5.143661 7 H s
266 5.167325 11 N s 188 5.050710 8 H s
14 -4.725566 1 C s 295 -3.518334 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168896D-01
MO Center= -2.4D-01, 4.5D-01, -5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.367670 10 C s 295 -4.271112 12 N s
382 -3.641372 16 H s 268 3.047681 11 N py
103 2.804626 4 C py 499 -2.778283 21 O s
266 -2.745887 11 N s 17 2.730011 1 C pz
211 2.685831 9 N pz 45 2.596981 2 C py
Vector 96 Occ=0.000000D+00 E= 1.246119D-01
MO Center= 5.4D-01, -1.0D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.332832 11 N py 470 5.074391 20 O s
353 4.365336 14 N s 499 -3.834144 21 O s
15 3.705160 1 C px 101 3.621573 4 C s
16 3.591481 1 C py 160 -3.327683 6 C px
266 -2.561716 11 N s 237 -2.323985 10 C s
Vector 97 Occ=0.000000D+00 E= 1.292824D-01
MO Center= -3.8D-01, 1.2D+00, -8.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.981596 9 N s 266 -8.598616 11 N s
17 -6.793413 1 C pz 382 -5.742697 16 H s
162 5.086324 6 C pz 237 -4.923773 10 C s
46 4.608235 2 C pz 372 4.527322 15 H s
211 4.355972 9 N pz 160 4.208201 6 C px
Vector 98 Occ=0.000000D+00 E= 1.341315D-01
MO Center= 1.8D-01, 5.3D-01, -4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.706876 1 C py 101 16.632559 4 C s
160 -9.023739 6 C px 237 -8.919782 10 C s
266 -8.563943 11 N s 132 6.054816 5 C py
208 -5.713093 9 N s 43 -5.155890 2 C s
295 4.789094 12 N s 74 4.763464 3 C py
Vector 99 Occ=0.000000D+00 E= 1.354798D-01
MO Center= -9.6D-01, -6.8D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.765686 2 C px 101 7.744582 4 C s
16 7.512987 1 C py 15 -6.506067 1 C px
132 6.108185 5 C py 73 -5.993377 3 C px
567 -5.981865 24 O s 266 -5.360568 11 N s
103 -4.913257 4 C py 45 -4.741215 2 C py
Vector 100 Occ=0.000000D+00 E= 1.366792D-01
MO Center= -4.8D-01, 4.5D-01, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.032280 11 N s 16 -8.796751 1 C py
101 -8.556324 4 C s 208 -6.515014 9 N s
162 6.170515 6 C pz 17 -4.366887 1 C pz
133 -4.380404 5 C pz 382 4.311992 16 H s
392 -4.095222 17 H s 104 4.018299 4 C pz
Vector 101 Occ=0.000000D+00 E= 1.459237D-01
MO Center= -6.7D-01, 7.7D-01, -2.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.228931 1 C py 208 -11.999010 9 N s
101 10.986960 4 C s 160 -9.852572 6 C px
237 -8.837081 10 C s 353 8.843513 14 N s
74 5.635820 3 C py 15 5.427442 1 C px
43 -5.303049 2 C s 162 5.257537 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.476697D-01
MO Center= -2.7D-01, -2.2D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.256246 1 C py 101 10.349563 4 C s
44 9.175397 2 C px 15 -7.982543 1 C px
132 7.322818 5 C py 237 -6.721747 10 C s
160 5.908647 6 C px 102 5.810075 4 C px
266 -5.608311 11 N s 159 -5.502255 6 C s
Vector 103 Occ=0.000000D+00 E= 1.544799D-01
MO Center= -2.2D-01, -3.2D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.093100 1 C px 44 -4.619562 2 C px
567 4.397493 24 O s 131 4.307541 5 C px
188 -4.224502 8 H s 46 -3.616122 2 C pz
296 3.570673 12 N px 237 3.549387 10 C s
160 -3.466759 6 C px 295 -3.375645 12 N s
Vector 104 Occ=0.000000D+00 E= 1.558017D-01
MO Center= 3.8D-01, 2.1D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.606758 14 N s 208 -7.755936 9 N s
266 7.639642 11 N s 237 -7.390530 10 C s
160 -6.733111 6 C px 499 -5.564361 21 O s
470 5.502565 20 O s 103 4.611688 4 C py
268 4.511634 11 N py 269 -4.037102 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.589225D-01
MO Center= 4.5D-01, 7.4D-01, -9.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.794141 2 C px 45 -6.630719 2 C py
441 6.155348 19 O s 353 -5.988550 14 N s
295 5.563368 12 N s 392 5.213326 17 H s
16 4.324141 1 C py 132 3.911785 5 C py
74 3.784775 3 C py 73 -3.639711 3 C px
Vector 106 Occ=0.000000D+00 E= 1.656222D-01
MO Center= -2.5D-01, 3.0D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.898111 1 C py 101 14.077615 4 C s
266 -10.649466 11 N s 74 8.236970 3 C py
295 -7.795207 12 N s 132 7.094944 5 C py
160 -6.420927 6 C px 237 -5.735197 10 C s
103 -4.643198 4 C py 441 -4.603267 19 O s
Vector 107 Occ=0.000000D+00 E= 1.722954D-01
MO Center= 7.4D-01, 1.7D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.024379 18 O s 208 -6.863286 9 N s
266 6.499113 11 N s 46 -5.852537 2 C pz
355 4.529386 14 N py 103 -4.217872 4 C py
441 -4.123405 19 O s 538 -4.126571 23 O s
237 -3.881418 10 C s 356 -3.599583 14 N pz
Vector 108 Occ=0.000000D+00 E= 1.759747D-01
MO Center= -7.2D-01, -6.8D-03, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.041804 6 C px 208 11.782902 9 N s
353 -9.819350 14 N s 266 -6.684911 11 N s
17 -6.298287 1 C pz 15 -4.951340 1 C px
211 4.093755 9 N pz 412 4.041112 18 O s
45 -3.837859 2 C py 268 3.821759 11 N py
Vector 109 Occ=0.000000D+00 E= 1.805819D-01
MO Center= -2.2D-01, -1.3D+00, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.305940 12 N s 266 10.780489 11 N s
103 -10.275345 4 C py 44 7.744257 2 C px
45 -7.376615 2 C py 353 -7.297862 14 N s
162 -7.104529 6 C pz 160 6.587784 6 C px
17 5.939089 1 C pz 74 5.949446 3 C py
Vector 110 Occ=0.000000D+00 E= 1.826426D-01
MO Center= -4.8D-01, -4.4D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.321281 12 N s 16 15.025883 1 C py
101 13.129807 4 C s 44 12.967101 2 C px
266 -10.142284 11 N s 46 -9.347012 2 C pz
159 -7.784267 6 C s 538 -7.543981 23 O s
43 -7.487166 2 C s 45 -6.635454 2 C py
Vector 111 Occ=0.000000D+00 E= 1.861621D-01
MO Center= -4.1D-01, -8.7D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.168739 12 N s 208 10.821743 9 N s
44 9.435182 2 C px 15 -8.819935 1 C px
17 -7.754076 1 C pz 160 7.023181 6 C px
16 -6.590705 1 C py 162 5.080858 6 C pz
355 4.867626 14 N py 73 -4.289721 3 C px
Vector 112 Occ=0.000000D+00 E= 1.867032D-01
MO Center= -2.0D-02, -7.7D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.670909 14 N s 160 -11.604643 6 C px
295 -9.170549 12 N s 162 8.513909 6 C pz
161 -7.292592 6 C py 132 6.432159 5 C py
103 -6.245397 4 C py 44 -6.051445 2 C px
17 -5.914013 1 C pz 74 5.364505 3 C py
Vector 113 Occ=0.000000D+00 E= 1.961804D-01
MO Center= -2.4D-01, 5.9D-01, -4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.122633 10 C s 266 14.175472 11 N s
101 -13.517787 4 C s 16 -12.809886 1 C py
208 -10.791607 9 N s 160 8.173356 6 C px
162 -6.463427 6 C pz 353 -6.207313 14 N s
132 -6.133575 5 C py 17 5.208854 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.089217D-01
MO Center= 1.1D+00, -4.6D-02, 3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.337024 14 N s 16 -11.513561 1 C py
101 -11.386499 4 C s 266 11.395160 11 N s
160 -9.741657 6 C px 412 -7.011952 18 O s
72 -5.843734 3 C s 355 -5.574125 14 N py
15 5.452059 1 C px 268 -5.475322 11 N py
Vector 115 Occ=0.000000D+00 E= 2.096157D-01
MO Center= 1.3D-01, -1.5D-01, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.181932 1 C py 101 13.709683 4 C s
295 -10.673453 12 N s 208 -8.700689 9 N s
237 -8.161239 10 C s 353 -6.669048 14 N s
132 6.073344 5 C py 72 5.134489 3 C s
14 4.973274 1 C s 268 4.613043 11 N py
Vector 116 Occ=0.000000D+00 E= 2.148702D-01
MO Center= -8.9D-02, -3.3D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.128126 1 C py 101 12.829647 4 C s
17 -7.847762 1 C pz 266 -7.698415 11 N s
44 7.583418 2 C px 295 6.145431 12 N s
132 5.956872 5 C py 353 -5.565878 14 N s
162 5.328617 6 C pz 237 -4.761474 10 C s
Vector 117 Occ=0.000000D+00 E= 2.200478D-01
MO Center= 5.3D-01, -6.4D-01, 4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.863376 2 C px 295 8.346512 12 N s
46 -6.986839 2 C pz 17 6.879392 1 C pz
15 -6.122977 1 C px 188 -5.598681 8 H s
131 5.123341 5 C px 45 -4.885401 2 C py
237 4.717585 10 C s 159 -4.263107 6 C s
Vector 118 Occ=0.000000D+00 E= 2.233850D-01
MO Center= -1.6D-01, -4.1D-01, -5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.363433 1 C py 101 10.745786 4 C s
44 6.776859 2 C px 353 6.490184 14 N s
237 -6.440650 10 C s 74 6.091580 3 C py
266 -5.583770 11 N s 538 -5.372426 23 O s
295 5.307513 12 N s 208 -4.919589 9 N s
Vector 119 Occ=0.000000D+00 E= 2.282660D-01
MO Center= -2.8D-01, -5.6D-01, 5.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.282072 1 C py 15 -10.795581 1 C px
44 9.120504 2 C px 160 8.945508 6 C px
17 -8.859462 1 C pz 101 8.813902 4 C s
266 -7.767814 11 N s 46 6.458019 2 C pz
159 -5.986110 6 C s 178 5.689694 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315646D-01
MO Center= -3.1D-01, 6.3D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.791868 14 N s 17 -8.978841 1 C pz
162 6.622779 6 C pz 266 -6.328463 11 N s
160 -6.085320 6 C px 46 5.575581 2 C pz
295 5.587487 12 N s 237 5.400150 10 C s
161 -5.125157 6 C py 470 -5.100604 20 O s
Vector 121 Occ=0.000000D+00 E= 2.402761D-01
MO Center= -1.1D-01, 1.7D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.471400 6 C px 16 -11.659313 1 C py
353 -9.356786 14 N s 101 -9.050846 4 C s
15 -8.825024 1 C px 131 -6.983021 5 C px
43 6.332039 2 C s 161 4.217074 6 C py
44 3.863013 2 C px 295 -3.698174 12 N s
Vector 122 Occ=0.000000D+00 E= 2.434496D-01
MO Center= -7.1D-01, -1.2D+00, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.635270 1 C py 237 -10.585174 10 C s
45 9.937238 2 C py 103 8.909586 4 C py
101 7.374503 4 C s 74 -5.439678 3 C py
297 -5.332542 12 N py 208 -5.105574 9 N s
132 4.838626 5 C py 73 3.192672 3 C px
Vector 123 Occ=0.000000D+00 E= 2.489578D-01
MO Center= -1.1D+00, 2.0D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.691551 1 C px 44 -8.411096 2 C px
296 5.096636 12 N px 73 4.835943 3 C px
101 -4.601718 4 C s 160 -4.402888 6 C px
16 -4.062635 1 C py 161 4.065571 6 C py
266 4.014062 11 N s 132 -3.720940 5 C py
Vector 124 Occ=0.000000D+00 E= 2.513357D-01
MO Center= -5.0D-01, -2.2D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.323506 1 C py 101 10.713613 4 C s
17 -9.693621 1 C pz 237 -9.170451 10 C s
162 8.696172 6 C pz 295 7.673697 12 N s
297 6.863144 12 N py 44 6.778324 2 C px
74 6.473406 3 C py 45 -6.130653 2 C py
Vector 125 Occ=0.000000D+00 E= 2.584904D-01
MO Center= 5.5D-01, -3.9D-01, -6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.144408 11 N s 237 -11.982817 10 C s
132 -8.955886 5 C py 16 -6.961384 1 C py
101 -6.884509 4 C s 17 -6.451764 1 C pz
43 5.755353 2 C s 159 5.595475 6 C s
161 4.954905 6 C py 188 -4.165560 8 H s
Vector 126 Occ=0.000000D+00 E= 2.603321D-01
MO Center= -1.0D-01, -7.9D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.260289 1 C py 101 22.242786 4 C s
208 -18.819956 9 N s 160 -13.411173 6 C px
15 12.790303 1 C px 17 12.405837 1 C pz
131 11.986202 5 C px 74 11.594459 3 C py
46 -9.145213 2 C pz 132 8.723933 5 C py
Vector 127 Occ=0.000000D+00 E= 2.628793D-01
MO Center= -3.2D-01, -5.0D-02, -3.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.027678 1 C py 101 17.917309 4 C s
237 -17.883542 10 C s 266 -10.418318 11 N s
132 7.762096 5 C py 295 -7.690135 12 N s
17 6.944620 1 C pz 14 5.739323 1 C s
72 5.688893 3 C s 45 5.273209 2 C py
Vector 128 Occ=0.000000D+00 E= 2.705217D-01
MO Center= 7.7D-02, 4.2D-01, -6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.340731 9 N s 44 -9.105166 2 C px
237 -8.768658 10 C s 16 -7.581867 1 C py
15 7.088414 1 C px 295 -6.094588 12 N s
46 5.816638 2 C pz 266 -5.607148 11 N s
132 -5.218257 5 C py 17 -5.180106 1 C pz
Vector 129 Occ=0.000000D+00 E= 2.783957D-01
MO Center= 9.4D-02, -1.0D+00, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.070108 9 N s 266 -7.791252 11 N s
15 7.274422 1 C px 17 7.227999 1 C pz
353 -7.235549 14 N s 162 -6.407267 6 C pz
46 -5.831489 2 C pz 131 5.068635 5 C px
160 -4.819035 6 C px 499 4.820785 21 O s
Vector 130 Occ=0.000000D+00 E= 2.791096D-01
MO Center= -3.7D-01, -1.4D-01, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 16.603503 1 C pz 46 -11.642963 2 C pz
162 -10.134370 6 C pz 237 -9.216532 10 C s
295 8.067049 12 N s 161 6.127682 6 C py
233 -5.665227 10 C s 211 -5.599548 9 N pz
103 5.351001 4 C py 75 5.002481 3 C pz
Vector 131 Occ=0.000000D+00 E= 2.843307D-01
MO Center= 1.1D-01, 1.9D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.609081 9 N s 16 -20.126022 1 C py
101 -17.033180 4 C s 353 15.241704 14 N s
15 -13.828323 1 C px 161 -11.778915 6 C py
355 7.707477 14 N py 441 -6.802388 19 O s
103 -6.757570 4 C py 131 -6.695630 5 C px
Vector 132 Occ=0.000000D+00 E= 2.908905D-01
MO Center= 4.1D-01, -3.1D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.834636 14 N s 161 -7.191521 6 C py
73 6.942980 3 C px 441 -6.438969 19 O s
355 6.001246 14 N py 44 -5.949269 2 C px
14 -5.642871 1 C s 237 5.632613 10 C s
268 -5.531890 11 N py 162 4.958006 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.937531D-01
MO Center= -2.4D-01, -1.5D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.056343 3 C px 131 10.104723 5 C px
15 9.156130 1 C px 353 -8.412966 14 N s
102 -7.243105 4 C px 178 5.989361 7 H s
266 5.918461 11 N s 188 -5.778979 8 H s
160 -5.546195 6 C px 44 -5.320874 2 C px
Vector 134 Occ=0.000000D+00 E= 2.966816D-01
MO Center= -6.7D-01, -4.1D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 9.952932 12 N s 266 -8.812191 11 N s
132 6.303546 5 C py 43 -6.187540 2 C s
131 -6.010670 5 C px 188 5.983035 8 H s
45 -5.661958 2 C py 46 -5.665562 2 C pz
298 5.039510 12 N pz 102 4.988879 4 C px
Vector 135 Occ=0.000000D+00 E= 2.975123D-01
MO Center= -5.9D-01, -7.6D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.806171 1 C py 208 -15.381777 9 N s
101 13.845612 4 C s 160 -11.053498 6 C px
15 9.588732 1 C px 131 8.775187 5 C px
295 7.446515 12 N s 43 -6.606608 2 C s
237 -6.197184 10 C s 324 6.075947 13 O s
Vector 136 Occ=0.000000D+00 E= 3.021052D-01
MO Center= 6.6D-01, -5.4D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.939829 14 N s 15 -7.219260 1 C px
355 -5.528557 14 N py 160 5.372770 6 C px
412 -5.121886 18 O s 44 4.987377 2 C px
266 4.516746 11 N s 10 3.896483 1 C s
354 -3.802807 14 N px 208 -3.680547 9 N s
Vector 137 Occ=0.000000D+00 E= 3.130689D-01
MO Center= -3.3D-01, 8.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.153327 11 N s 208 -16.809793 9 N s
295 -11.210933 12 N s 15 -10.367848 1 C px
237 9.436730 10 C s 44 7.434537 2 C px
73 -6.548805 3 C px 101 -6.552994 4 C s
296 -6.032122 12 N px 161 -5.583293 6 C py
Vector 138 Occ=0.000000D+00 E= 3.133163D-01
MO Center= 8.5D-01, 5.5D-01, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.979240 14 N s 208 3.691471 9 N s
266 -3.552107 11 N s 267 3.405277 11 N px
209 -3.263999 9 N px 269 3.254739 11 N pz
295 -3.165404 12 N s 237 -3.115572 10 C s
45 -3.059663 2 C py 101 3.065994 4 C s
Vector 139 Occ=0.000000D+00 E= 3.149716D-01
MO Center= -3.9D-01, -6.5D-01, -4.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.489355 1 C py 208 -14.271389 9 N s
101 12.047224 4 C s 160 -9.406815 6 C px
15 9.067960 1 C px 296 8.335984 12 N px
43 -8.281187 2 C s 74 7.802255 3 C py
295 7.268399 12 N s 324 -7.075522 13 O s
Vector 140 Occ=0.000000D+00 E= 3.175051D-01
MO Center= 4.0D-01, 5.6D-02, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.829236 6 C py 266 -8.048279 11 N s
210 7.670711 9 N py 132 -5.583363 5 C py
354 -5.557220 14 N px 101 3.812122 4 C s
209 -3.826136 9 N px 160 3.651464 6 C px
46 -3.490019 2 C pz 208 -3.502271 9 N s
Vector 141 Occ=0.000000D+00 E= 3.209545D-01
MO Center= -3.4D-02, 3.6D-01, 8.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.624702 9 N s 266 -15.642181 11 N s
44 10.070029 2 C px 15 -8.811585 1 C px
17 -7.989431 1 C pz 269 7.767804 11 N pz
160 7.498704 6 C px 45 -7.282960 2 C py
295 6.939574 12 N s 211 5.725653 9 N pz
Vector 142 Occ=0.000000D+00 E= 3.257908D-01
MO Center= 4.8D-01, 7.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.967693 11 N s 208 -18.025806 9 N s
211 -11.464059 9 N pz 161 -8.957311 6 C py
268 -8.513318 11 N py 101 -8.113467 4 C s
269 -8.090023 11 N pz 103 -5.905690 4 C py
297 -5.058783 12 N py 14 -4.948115 1 C s
Vector 143 Occ=0.000000D+00 E= 3.333280D-01
MO Center= 3.8D-02, 1.3D+00, 9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.846101 11 N s 101 -8.299043 4 C s
211 -7.832056 9 N pz 295 6.878068 12 N s
16 -6.146532 1 C py 237 -6.149716 10 C s
210 -5.016504 9 N py 17 4.817350 1 C pz
132 -4.292881 5 C py 45 -4.121165 2 C py
Vector 144 Occ=0.000000D+00 E= 3.358036D-01
MO Center= -5.0D-01, 1.8D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 15.746232 9 N py 237 -13.787401 10 C s
101 12.357706 4 C s 266 -10.000361 11 N s
160 -8.877677 6 C px 16 8.748355 1 C py
353 8.644805 14 N s 44 8.269499 2 C px
208 -7.547504 9 N s 45 7.285739 2 C py
Vector 145 Occ=0.000000D+00 E= 3.400826D-01
MO Center= -3.8D-01, -5.6D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.333595 3 C py 295 -6.215304 12 N s
160 -6.116636 6 C px 266 5.062420 11 N s
441 4.551894 19 O s 15 4.402532 1 C px
131 4.320136 5 C px 268 -4.242392 11 N py
353 -4.245528 14 N s 103 -4.155687 4 C py
Vector 146 Occ=0.000000D+00 E= 3.480914D-01
MO Center= 3.1D-01, -2.0D-01, -4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.336703 11 N s 16 -36.453330 1 C py
101 -35.703100 4 C s 160 13.604760 6 C px
159 10.695733 6 C s 14 -10.558523 1 C s
43 10.028654 2 C s 237 10.070219 10 C s
211 -9.486435 9 N pz 132 -9.207100 5 C py
Vector 147 Occ=0.000000D+00 E= 3.496067D-01
MO Center= 2.7D-01, -5.2D-01, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.400971 11 N s 237 -11.136481 10 C s
208 -9.813718 9 N s 353 9.161449 14 N s
15 -8.072490 1 C px 441 -7.978421 19 O s
355 7.550479 14 N py 44 6.381223 2 C px
324 6.404853 13 O s 354 -6.290022 14 N px
Vector 148 Occ=0.000000D+00 E= 3.566983D-01
MO Center= 8.2D-01, -2.5D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.610448 6 C px 16 -9.076250 1 C py
15 -8.236548 1 C px 355 6.248392 14 N py
354 -5.473509 14 N px 43 5.442004 2 C s
101 -5.430768 4 C s 131 -5.051847 5 C px
324 -4.678273 13 O s 441 -4.640410 19 O s
Vector 149 Occ=0.000000D+00 E= 3.599646D-01
MO Center= -1.3D+00, -2.0D-01, -3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.937653 11 N s 16 17.640938 1 C py
208 -16.008245 9 N s 44 15.120873 2 C px
353 12.632221 14 N s 45 -11.369206 2 C py
159 -10.549931 6 C s 15 -7.483052 1 C px
74 6.659321 3 C py 211 -6.184491 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.644008D-01
MO Center= 2.2D-01, 9.3D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 30.345461 11 N s 208 -19.039207 9 N s
211 -13.095691 9 N pz 101 -11.515117 4 C s
295 10.743299 12 N s 268 -10.018237 11 N py
16 -7.880506 1 C py 160 -7.530330 6 C px
15 7.347967 1 C px 14 -6.172529 1 C s
Vector 151 Occ=0.000000D+00 E= 3.683053D-01
MO Center= -3.0D-01, 8.6D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.057393 11 N s 208 -10.465403 9 N s
353 8.665510 14 N s 237 -8.412804 10 C s
160 -8.283130 6 C px 210 -7.420079 9 N py
295 6.964208 12 N s 297 6.968725 12 N py
161 -6.602961 6 C py 211 -5.937817 9 N pz
Vector 152 Occ=0.000000D+00 E= 3.695981D-01
MO Center= 5.8D-01, -2.9D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.286663 1 C py 101 16.630141 4 C s
266 -16.284855 11 N s 103 16.060804 4 C py
45 13.748348 2 C py 161 12.330161 6 C py
295 -10.185398 12 N s 14 8.565736 1 C s
237 -8.382975 10 C s 74 -8.190291 3 C py
Vector 153 Occ=0.000000D+00 E= 3.772388D-01
MO Center= -3.3D-01, -4.6D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.756854 2 C py 295 -10.550972 12 N s
103 9.458446 4 C py 208 -7.841959 9 N s
16 7.445346 1 C py 74 -7.343834 3 C py
17 7.185360 1 C pz 44 -6.683732 2 C px
268 5.486755 11 N py 441 5.331463 19 O s
Vector 154 Occ=0.000000D+00 E= 3.846089D-01
MO Center= 5.1D-02, 9.6D-01, 7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.555925 1 C py 101 26.685834 4 C s
208 -26.025662 9 N s 266 -21.292815 11 N s
103 14.631064 4 C py 45 11.475993 2 C py
72 9.738222 3 C s 161 9.473741 6 C py
499 9.402439 21 O s 353 -9.101944 14 N s
Vector 155 Occ=0.000000D+00 E= 3.878457D-01
MO Center= 2.0D-01, 6.8D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 49.424647 11 N s 101 -39.598883 4 C s
16 -34.860555 1 C py 237 19.750018 10 C s
211 -16.153606 9 N pz 132 -13.646398 5 C py
268 -13.607610 11 N py 14 -12.735881 1 C s
208 -12.728797 9 N s 44 -12.600916 2 C px
Vector 156 Occ=0.000000D+00 E= 3.949931D-01
MO Center= -7.7D-01, 5.0D-02, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 26.967679 12 N s 16 25.809568 1 C py
101 25.344245 4 C s 160 -18.451217 6 C px
43 -13.674503 2 C s 266 -13.360795 11 N s
567 -12.017092 24 O s 353 11.834793 14 N s
15 10.502865 1 C px 132 9.724449 5 C py
Vector 157 Occ=0.000000D+00 E= 4.029582D-01
MO Center= 4.6D-01, 5.6D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.527181 1 C py 208 -19.120544 9 N s
353 -15.605168 14 N s 101 14.366455 4 C s
15 12.601187 1 C px 160 -11.892136 6 C px
470 -10.048573 20 O s 268 -8.175600 11 N py
131 7.249148 5 C px 10 -6.589031 1 C s
Vector 158 Occ=0.000000D+00 E= 4.069967D-01
MO Center= 2.9D-01, 6.3D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 23.567389 14 N s 208 -21.419827 9 N s
16 19.700229 1 C py 44 15.079096 2 C px
101 13.695767 4 C s 17 12.006048 1 C pz
160 -9.471135 6 C px 441 -9.334196 19 O s
159 -8.921841 6 C s 132 8.839201 5 C py
Vector 159 Occ=0.000000D+00 E= 4.144680D-01
MO Center= -2.0D-01, 5.6D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.291129 12 N s 160 19.362447 6 C px
208 17.295702 9 N s 15 -15.290687 1 C px
44 15.153414 2 C px 101 -14.310993 4 C s
16 -13.614278 1 C py 353 -13.115772 14 N s
296 -10.650614 12 N px 567 -10.447481 24 O s
Vector 160 Occ=0.000000D+00 E= 4.165564D-01
MO Center= 5.1D-01, 2.4D-01, 4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 29.021379 9 N s 353 22.955411 14 N s
16 -20.894136 1 C py 266 -14.509857 11 N s
101 -14.026315 4 C s 237 10.688756 10 C s
269 9.558509 11 N pz 295 9.291737 12 N s
412 -8.785191 18 O s 499 7.394025 21 O s
Vector 161 Occ=0.000000D+00 E= 4.278876D-01
MO Center= -2.3D-01, 9.3D-02, 9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.301469 11 N s 353 -13.620435 14 N s
101 -13.345504 4 C s 211 -12.245918 9 N pz
16 -11.712453 1 C py 160 10.424002 6 C px
295 9.492131 12 N s 17 9.423370 1 C pz
210 9.063742 9 N py 567 -8.500809 24 O s
Vector 162 Occ=0.000000D+00 E= 4.383886D-01
MO Center= -3.3D-01, 4.2D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.590714 6 C px 15 -9.701829 1 C px
266 -9.377151 11 N s 44 8.101241 2 C px
237 7.809107 10 C s 162 -6.583697 6 C pz
68 -5.848882 3 C s 17 5.755424 1 C pz
356 5.714390 14 N pz 210 -5.667904 9 N py
Vector 163 Occ=0.000000D+00 E= 4.449131D-01
MO Center= 1.2D-01, 2.5D-01, 4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 11.817495 20 O s 266 10.209228 11 N s
16 -9.338142 1 C py 101 -9.121153 4 C s
237 -9.089298 10 C s 499 -8.731899 21 O s
155 6.853853 6 C s 39 6.517927 2 C s
74 -6.019448 3 C py 126 -5.736418 5 C s
Vector 164 Occ=0.000000D+00 E= 4.479164D-01
MO Center= -6.0D-02, -2.9D-02, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.241969 11 N s 101 -14.570350 4 C s
44 -13.561892 2 C px 470 -12.802170 20 O s
17 -9.885205 1 C pz 74 -9.834763 3 C py
46 9.382207 2 C pz 16 -9.128112 1 C py
160 -9.154269 6 C px 353 8.966010 14 N s
Vector 165 Occ=0.000000D+00 E= 4.587210D-01
MO Center= -2.8D-01, -5.4D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.650071 1 C py 101 15.238737 4 C s
208 -12.363529 9 N s 538 -7.637962 23 O s
237 -6.767603 10 C s 441 6.318842 19 O s
74 5.822393 3 C py 72 5.407202 3 C s
132 4.625826 5 C py 324 -4.596842 13 O s
Vector 166 Occ=0.000000D+00 E= 4.639962D-01
MO Center= -3.6D-02, -6.4D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.793439 12 N s 266 12.552242 11 N s
441 -11.584134 19 O s 353 10.670439 14 N s
538 -9.645913 23 O s 10 -8.688631 1 C s
68 -8.115820 3 C s 499 -7.721167 21 O s
355 7.437966 14 N py 45 -7.014660 2 C py
Vector 167 Occ=0.000000D+00 E= 4.665366D-01
MO Center= -1.1D+00, -1.7D-01, 9.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 15.408245 23 O s 295 -11.028666 12 N s
567 -8.713790 24 O s 160 -7.757759 6 C px
44 -7.675919 2 C px 297 -7.508176 12 N py
45 7.308656 2 C py 298 -7.045511 12 N pz
15 6.536292 1 C px 39 -5.090554 2 C s
Vector 168 Occ=0.000000D+00 E= 4.753701D-01
MO Center= 1.2D-01, 2.2D-01, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.744036 9 N py 353 11.796569 14 N s
538 11.825493 23 O s 441 -9.915322 19 O s
16 9.293158 1 C py 101 9.087697 4 C s
160 -8.614808 6 C px 295 -8.309748 12 N s
266 -8.214549 11 N s 39 7.357496 2 C s
Vector 169 Occ=0.000000D+00 E= 4.793665D-01
MO Center= -1.9D-01, -6.7D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.997374 19 O s 567 -12.728911 24 O s
295 10.516633 12 N s 44 10.344728 2 C px
16 9.437186 1 C py 297 -8.805080 12 N py
68 -8.512453 3 C s 412 -8.479941 18 O s
538 7.699130 23 O s 208 -7.326705 9 N s
Vector 170 Occ=0.000000D+00 E= 4.837678D-01
MO Center= 4.1D-01, -3.1D-01, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.741078 11 N s 412 -15.827744 18 O s
160 -14.146271 6 C px 353 11.970531 14 N s
470 -10.718031 20 O s 15 10.515323 1 C px
567 9.658937 24 O s 44 -9.418758 2 C px
441 9.187769 19 O s 354 8.893337 14 N px
Vector 171 Occ=0.000000D+00 E= 4.938863D-01
MO Center= -3.0D-01, 6.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.243956 11 N s 16 -23.208011 1 C py
101 -21.662798 4 C s 499 -17.109166 21 O s
268 11.769269 11 N py 470 10.513867 20 O s
538 9.868442 23 O s 237 9.355006 10 C s
210 -8.813370 9 N py 155 -8.563866 6 C s
Vector 172 Occ=0.000000D+00 E= 5.010701D-01
MO Center= -5.4D-01, 3.2D-02, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 12.835362 24 O s 295 -11.610590 12 N s
499 -9.607748 21 O s 44 -8.754793 2 C px
237 8.187607 10 C s 266 7.643194 11 N s
101 -7.454458 4 C s 470 7.132755 20 O s
16 -7.058573 1 C py 296 6.833951 12 N px
center of mass
--------------
x = -0.05735833 y = -0.02994043 z = 0.02988985
moments of inertia (a.u.)
------------------
4049.615009607743 -161.256361130763 542.859305439365
-161.256361130763 3680.188687449442 -527.356993350744
542.859305439365 -527.356993350744 6165.625350771297
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.227417 4.479647 4.479647 -9.186710
1 0 1 0 -2.199993 1.701589 1.701589 -5.603171
1 0 0 1 -1.571400 -0.262240 -0.262240 -1.046921
2 2 0 0 -88.939150 -779.247705 -779.247705 1469.556259
2 1 1 0 -5.377183 -39.127230 -39.127230 72.877276
2 1 0 1 0.731346 136.536051 136.536051 -272.340756
2 0 2 0 -67.738734 -900.098294 -900.098294 1732.457853
2 0 1 1 -3.750936 -128.408726 -128.408726 253.066516
2 0 0 2 -79.346246 -241.883540 -241.883540 404.420834
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.146507 0.121000 -0.337067 -0.000209 -0.000103 -0.000306
2 C -2.419334 -1.129521 0.207240 0.000169 0.000050 -0.000135
3 C -2.682128 -3.724118 0.066550 -0.000027 0.000018 0.000227
4 C -0.598739 -5.204814 -0.551351 0.000062 -0.000036 0.000020
5 C 1.699405 -4.050561 -1.093925 0.000223 0.000069 -0.000313
6 C 1.866031 -1.442629 -1.029484 -0.000043 -0.000108 0.000220
7 H -4.486176 -4.591094 0.450430 -0.000082 -0.000020 -0.000158
8 H 3.360302 -5.139902 -1.567524 -0.000015 -0.000015 0.000062
9 N 0.138230 2.772025 -0.197818 0.000244 0.000030 0.000227
10 C -0.804861 4.529070 -2.100567 -0.000022 0.000153 0.000067
11 N 0.943894 3.760171 2.082290 -0.000112 -0.000170 -0.000010
12 N -4.708412 0.294225 0.975560 -0.000072 -0.000064 -0.000030
13 O -0.938905 -7.739108 -0.604210 -0.000311 0.000294 0.000130
14 N 4.335974 -0.352466 -1.756102 -0.000099 0.000147 -0.000021
15 H -2.376512 5.631717 -1.363289 -0.000030 0.000081 0.000045
16 H -1.421572 3.409465 -3.706688 -0.000221 -0.000083 0.000053
17 H 0.704777 5.786013 -2.702124 0.000163 -0.000095 -0.000109
18 O 6.218434 -1.474986 -1.030914 0.000220 -0.000237 0.000234
19 O 4.317026 1.535506 -3.083247 -0.000183 0.000051 -0.000134
20 O 1.625551 2.241820 3.692582 0.000001 0.000071 -0.000074
21 O 0.937822 6.057891 2.257709 -0.000062 -0.000012 -0.000004
22 H 0.614467 -8.596160 -1.010193 0.000279 -0.000148 -0.000073
23 O -4.421450 2.243496 2.172661 -0.000047 0.000060 -0.000008
24 O -6.742604 -0.616052 0.364992 0.000173 0.000066 0.000090
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.56 |
----------------------------------------
| WALL | 0.04 | 64.56 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -1015.93171343 -9.5D-06 0.00037 0.00008 0.00542 0.01875 8285.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40265 -0.00024
2 Stretch 1 6 1.39754 0.00002
3 Stretch 1 9 1.41285 -0.00002
4 Stretch 2 3 1.38203 -0.00004
5 Stretch 2 12 1.48332 0.00000
6 Stretch 3 4 1.39152 0.00004
7 Stretch 3 7 1.07848 0.00005
8 Stretch 4 5 1.39086 0.00003
9 Stretch 4 13 1.35341 -0.00014
10 Stretch 5 6 1.38329 -0.00013
11 Stretch 5 8 1.08055 -0.00002
12 Stretch 6 14 1.47953 -0.00009
13 Stretch 9 10 1.45856 0.00004
14 Stretch 9 11 1.38240 -0.00017
15 Stretch 10 15 1.08829 0.00008
16 Stretch 10 16 1.08623 0.00007
17 Stretch 10 17 1.08717 0.00009
18 Stretch 11 20 1.22549 -0.00010
19 Stretch 11 21 1.21944 -0.00001
20 Stretch 12 23 1.21999 0.00004
21 Stretch 12 24 1.22277 -0.00020
22 Stretch 13 22 0.96309 0.00033
23 Stretch 14 18 1.22165 0.00037
24 Stretch 14 19 1.22125 0.00012
25 Bend 1 2 3 122.95085 0.00002
26 Bend 1 2 12 121.12397 -0.00004
27 Bend 1 6 5 123.26908 0.00006
28 Bend 1 6 14 120.69627 -0.00005
29 Bend 1 9 10 124.08809 0.00002
30 Bend 1 9 11 117.00030 -0.00001
31 Bend 2 1 6 115.33709 0.00007
32 Bend 2 1 9 123.31099 -0.00003
33 Bend 2 3 4 119.49481 -0.00004
34 Bend 2 3 7 120.10202 0.00003
35 Bend 2 12 23 118.04282 0.00004
36 Bend 2 12 24 116.51238 -0.00002
37 Bend 3 2 12 115.92516 0.00002
38 Bend 3 4 5 119.60218 0.00001
39 Bend 3 4 13 117.22230 -0.00004
40 Bend 4 3 7 120.40078 0.00001
41 Bend 4 5 6 119.26019 -0.00012
42 Bend 4 5 8 121.65488 0.00004
43 Bend 4 13 22 110.96011 -0.00001
44 Bend 5 4 13 123.17440 0.00003
45 Bend 5 6 14 116.03425 -0.00001
46 Bend 6 1 9 121.35137 -0.00004
47 Bend 6 5 8 119.08488 0.00007
48 Bend 6 14 18 116.68741 -0.00004
49 Bend 6 14 19 117.46297 -0.00009
50 Bend 9 10 15 110.84144 0.00001
51 Bend 9 10 16 107.17267 -0.00003
52 Bend 9 10 17 109.92089 -0.00004
53 Bend 9 11 20 116.72320 0.00002
54 Bend 9 11 21 116.28187 -0.00002
55 Bend 10 9 11 117.83513 -0.00002
56 Bend 15 10 16 110.08092 -0.00002
57 Bend 15 10 17 109.78501 0.00004
58 Bend 16 10 17 108.98788 0.00004
59 Bend 18 14 19 125.81080 0.00013
60 Bend 20 11 21 126.98307 0.00001
61 Bend 23 12 24 125.44078 -0.00003
62 Torsion 1 2 3 4 2.38529 0.00000
63 Torsion 1 2 3 7 -178.17420 0.00004
64 Torsion 1 2 12 23 -31.81842 0.00002
65 Torsion 1 2 12 24 148.87022 0.00003
66 Torsion 1 6 5 4 2.79941 -0.00002
67 Torsion 1 6 5 8 -177.27489 0.00001
68 Torsion 1 6 14 18 141.06773 -0.00004
69 Torsion 1 6 14 19 -41.06515 -0.00005
70 Torsion 1 9 10 15 110.42902 0.00004
71 Torsion 1 9 10 16 -9.71486 0.00008
72 Torsion 1 9 10 17 -128.02334 0.00008
73 Torsion 1 9 11 20 8.30045 0.00002
74 Torsion 1 9 11 21 -172.86378 0.00004
75 Torsion 2 1 6 5 -2.36289 0.00002
76 Torsion 2 1 6 14 177.39402 0.00002
77 Torsion 2 1 9 10 -76.74560 0.00005
78 Torsion 2 1 9 11 91.10376 0.00002
79 Torsion 2 3 4 5 -1.94715 0.00000
80 Torsion 2 3 4 13 178.42542 -0.00001
81 Torsion 3 2 1 6 -0.26556 -0.00001
82 Torsion 3 2 1 9 -179.99685 0.00004
83 Torsion 3 2 12 23 148.24321 0.00001
84 Torsion 3 2 12 24 -31.06816 0.00002
85 Torsion 3 4 5 6 -0.53677 0.00001
86 Torsion 3 4 5 8 179.53950 -0.00002
87 Torsion 3 4 13 22 -178.66168 0.00000
88 Torsion 4 3 2 12 -177.67758 0.00001
89 Torsion 4 5 6 14 -176.96796 -0.00003
90 Torsion 5 4 3 7 178.61405 -0.00004
91 Torsion 5 4 13 22 1.72535 0.00000
92 Torsion 5 6 1 9 177.37416 -0.00004
93 Torsion 5 6 14 18 -39.15847 -0.00003
94 Torsion 5 6 14 19 138.70865 -0.00004
95 Torsion 6 1 2 12 179.80049 -0.00002
96 Torsion 6 1 9 10 103.53878 0.00010
97 Torsion 6 1 9 11 -88.61186 0.00008
98 Torsion 6 5 4 13 179.06741 0.00002
99 Torsion 7 3 2 12 1.76292 0.00005
100 Torsion 7 3 4 13 -1.01338 -0.00004
101 Torsion 8 5 4 13 -0.85631 -0.00002
102 Torsion 8 5 6 14 2.95774 0.00000
103 Torsion 9 1 2 12 0.06920 0.00003
104 Torsion 9 1 6 14 -2.86893 -0.00003
105 Torsion 10 9 11 20 176.93155 0.00001
106 Torsion 10 9 11 21 -4.23269 0.00002
107 Torsion 11 9 10 15 -57.32673 0.00006
108 Torsion 11 9 10 16 -177.47060 0.00010
109 Torsion 11 9 10 17 64.22092 0.00010
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.31791E-07
Largest S eigenvalue : 6.00754E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.32D-07 5.36D-07 5.58D-07 2.06D-06 4.20D-06 6.01D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 8027.1
Time prior to 1st pass: 8027.1
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9309982892 -2.44D+03 2.77D-04 4.51D-03 8052.4
d= 0,ls=0.0,diis 2 -1015.9317212200 -7.23D-04 3.07D-05 6.25D-05 8073.9
d= 0,ls=0.0,diis 3 -1015.9317264586 -5.24D-06 1.62D-05 6.23D-05 8095.6
d= 0,ls=0.0,diis 4 -1015.9317290818 -2.62D-06 7.81D-06 3.67D-05 8117.3
d= 0,ls=0.0,diis 5 -1015.9317323367 -3.25D-06 2.55D-06 3.65D-06 8138.9
d= 0,ls=0.0,diis 6 -1015.9317326666 -3.30D-07 1.09D-06 3.42D-07 8160.5
Total DFT energy = -1015.931732666553
One electron energy = -4217.181429912028
Coulomb energy = 1904.607857943594
Exchange-Corr. energy = -127.866171842400
Nuclear repulsion energy = 1424.508011144280
Numeric. integr. density = 131.999948531988
Total iterative time = 133.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023651D+01
MO Center= -4.2D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452893 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273821D+00
MO Center= 1.5D+00, 1.7D-02, -6.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.347397 14 N s 433 0.237396 19 O s
404 0.235908 18 O s 287 0.171018 12 N s
349 0.153983 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273311D+00
MO Center= -1.6D+00, 2.2D-01, 2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.347930 12 N s 530 0.239096 23 O s
559 0.235553 24 O s 345 -0.173568 14 N s
291 0.152520 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262450D+00
MO Center= 5.1D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400878 11 N s 491 0.249771 21 O s
462 0.239799 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130204D+00
MO Center= -3.4D-01, -3.9D+00, -3.4D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505040 13 O s 320 0.349365 13 O s
312 -0.171470 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101415D+00
MO Center= 2.4D+00, -5.7D-02, -9.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.351938 18 O s 433 -0.351193 19 O s
408 0.241463 18 O s 437 -0.240943 19 O s
347 -0.155403 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100608D+00
MO Center= -2.6D+00, 3.1D-01, 5.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.352116 24 O s 530 -0.349302 23 O s
534 -0.245512 23 O s 563 0.244191 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080750D+00
MO Center= 5.9D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350625 21 O s 462 -0.347462 20 O s
466 -0.256530 20 O s 495 0.253721 21 O s
260 0.202959 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015825D+00
MO Center= 9.5D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401419 9 N s 204 0.244510 9 N s
6 0.179247 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415285D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220305 6 C s 35 0.214082 2 C s
122 0.184429 5 C s 64 0.179923 3 C s
200 -0.156244 9 N s
Vector 28 Occ=2.000000D+00 E=-8.769531D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262618 2 C s 151 -0.256327 6 C s
64 0.163510 3 C s 353 0.164264 14 N s
295 -0.161794 12 N s 122 -0.157009 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349066D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278781 4 C s 6 -0.179093 1 C s
64 0.171686 3 C s 122 0.171486 5 C s
Vector 30 Occ=2.000000D+00 E=-7.737156D-01
MO Center= -3.1D-03, 9.7D-01, -4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.193765 11 N s 229 -0.185988 10 C s
6 -0.180440 1 C s
Vector 31 Occ=2.000000D+00 E=-7.704663D-01
MO Center= -2.5D-01, 1.1D+00, -4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.316564 10 C s 6 -0.185349 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563707D-01
MO Center= 4.3D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280963 5 C s 64 -0.260822 3 C s
345 -0.160498 14 N s
Vector 33 Occ=2.000000D+00 E=-6.991347D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.218046 4 C s 318 0.157713 13 O py
Vector 34 Occ=2.000000D+00 E=-6.492281D-01
MO Center= -2.3D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.144238 1 C py 287 -0.143707 12 N s
151 -0.136545 6 C s
Vector 35 Occ=2.000000D+00 E=-6.391841D-01
MO Center= 1.9D-01, -2.6D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219313 14 N s 408 -0.170861 18 O s
404 -0.166381 18 O s 437 -0.165263 19 O s
433 -0.159967 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186855D-01
MO Center= 6.5D-02, -9.4D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.155194 19 O s
Vector 37 Occ=2.000000D+00 E=-5.976062D-01
MO Center= -3.8D-01, -3.6D-01, -7.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.219884 9 N s 534 -0.173954 23 O s
266 -0.154670 11 N s 530 -0.151397 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867018D-01
MO Center= 5.8D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.293383 9 N s 466 -0.258602 20 O s
462 -0.238569 20 O s 258 0.233449 11 N s
495 -0.227654 21 O s 491 -0.204412 21 O s
266 -0.189738 11 N s 262 0.155750 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802280D-01
MO Center= 2.7D-02, -3.6D-03, -5.3D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.209716 9 N s 353 0.161531 14 N s
290 0.154289 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731031D-01
MO Center= -7.2D-01, -3.3D-01, 2.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.199627 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.669037D-01
MO Center= 1.6D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.270878 11 N px 255 0.178577 11 N px
263 0.165468 11 N px
Vector 42 Occ=2.000000D+00 E=-5.635874D-01
MO Center= 1.6D+00, -1.2D-01, -6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241998 14 N pz 435 0.167812 19 O py
437 0.162835 19 O s 408 -0.160145 18 O s
344 0.159237 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583654D-01
MO Center= -1.9D+00, -6.8D-01, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238065 24 O s 559 0.200514 24 O s
288 0.178469 12 N px 560 -0.171454 24 O px
Vector 44 Occ=2.000000D+00 E=-5.547069D-01
MO Center= -5.7D-02, 1.6D+00, 2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178713 21 O s 491 0.150235 21 O s
Vector 45 Occ=2.000000D+00 E=-5.491320D-01
MO Center= 9.8D-01, -8.3D-02, -4.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202448 14 N py 437 -0.189424 19 O s
408 0.162607 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311399D-01
MO Center= 7.4D-02, -3.8D-01, 5.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.156391 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158464D-01
MO Center= -2.4D-01, 5.8D-01, 6.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.170109 20 O s 495 -0.166481 21 O s
260 0.156304 11 N py
Vector 48 Occ=2.000000D+00 E=-4.871031D-01
MO Center= -5.8D-01, -4.1D-01, -1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155234 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804444D-01
MO Center= -3.2D-01, -2.4D+00, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.230857 13 O pz 101 -0.220119 4 C s
16 -0.210617 1 C py 323 0.200700 13 O pz
96 0.199544 4 C pz 266 0.194108 11 N s
315 0.157281 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.721600D-01
MO Center= -5.0D-02, -9.1D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.137153 10 C px 65 0.136469 3 C px
186 0.128963 8 H s
Vector 51 Occ=2.000000D+00 E=-4.574687D-01
MO Center= -3.2D-01, 1.1D+00, -7.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.197529 10 C px 370 -0.164669 15 H s
Vector 52 Occ=2.000000D+00 E=-4.447901D-01
MO Center= -3.2D-01, 1.8D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223381 10 C py 380 -0.217059 16 H s
266 0.184533 11 N s 227 0.159895 10 C py
235 0.151090 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360488D-01
MO Center= -4.0D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255249 13 O px 320 -0.220911 13 O s
321 0.200468 13 O px 313 0.178855 13 O px
94 -0.169549 4 C px 98 -0.161771 4 C px
Vector 54 Occ=2.000000D+00 E=-4.149309D-01
MO Center= -2.0D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.251338 11 N s 319 -0.224049 13 O pz
101 -0.202897 4 C s 323 -0.199574 13 O pz
16 -0.183569 1 C py 9 0.159972 1 C pz
154 0.155028 6 C pz 315 -0.152990 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612419D-01
MO Center= -4.6D-02, -6.2D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.191095 18 O py 561 0.180036 24 O py
410 0.173204 18 O py 565 0.164034 24 O py
Vector 56 Occ=2.000000D+00 E=-3.567237D-01
MO Center= 2.1D+00, 1.8D-01, -9.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.319917 1 C py 436 0.242952 19 O pz
101 0.241553 4 C s 440 0.224095 19 O pz
407 -0.218002 18 O pz 160 -0.208580 6 C px
411 -0.194063 18 O pz 155 -0.169377 6 C s
432 0.167700 19 O pz 208 -0.160777 9 N s
Vector 57 Occ=2.000000D+00 E=-3.558552D-01
MO Center= -1.9D+00, 5.3D-01, 4.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.223463 23 O pz 531 -0.213118 23 O px
537 0.208289 23 O pz 535 -0.200219 23 O px
562 -0.156687 24 O pz 529 0.154894 23 O pz
39 0.153250 2 C s
Vector 58 Occ=2.000000D+00 E=-3.528323D-01
MO Center= -1.3D+00, 3.7D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.221789 12 N s 44 0.205147 2 C px
562 0.197889 24 O pz 566 0.183326 24 O pz
434 0.180634 19 O px 16 0.174079 1 C py
45 -0.167945 2 C py 438 0.167170 19 O px
531 -0.158125 23 O px 353 0.157216 14 N s
Vector 59 Occ=2.000000D+00 E=-3.501284D-01
MO Center= 9.3D-01, 2.2D-01, -5.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.228376 19 O px 438 0.212890 19 O px
160 -0.170321 6 C px 430 0.159951 19 O px
407 -0.154051 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.444229D-01
MO Center= 4.7D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.406409 9 N s 494 0.278323 21 O pz
498 0.253249 21 O pz 16 -0.227482 1 C py
465 0.211276 20 O pz 490 0.195190 21 O pz
101 -0.191239 4 C s 469 0.182860 20 O pz
461 0.151468 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362218D-01
MO Center= -3.3D-01, -6.5D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.213820 24 O py 565 0.193141 24 O py
406 -0.178219 18 O py 531 0.174364 23 O px
535 0.163068 23 O px 410 -0.158363 18 O py
434 0.151885 19 O px
Vector 62 Occ=2.000000D+00 E=-3.279502D-01
MO Center= 4.2D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.282624 20 O px 492 -0.282598 21 O px
467 0.256277 20 O px 496 -0.255775 21 O px
459 0.194561 20 O px 488 -0.194456 21 O px
101 -0.174126 4 C s 208 0.161025 9 N s
16 -0.158468 1 C py
Vector 63 Occ=2.000000D+00 E=-3.200378D-01
MO Center= 9.3D-03, -6.4D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.156923 11 N s 434 -0.156900 19 O px
38 -0.154252 2 C pz 125 0.152776 5 C pz
208 -0.153211 9 N s 438 -0.150970 19 O px
Vector 64 Occ=2.000000D+00 E=-3.177575D-01
MO Center= 3.7D-01, 7.7D-01, 9.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.238166 20 O py 468 0.212454 20 O py
494 -0.210036 21 O pz 266 -0.200296 11 N s
10 0.197604 1 C s 498 -0.197431 21 O pz
460 0.167257 20 O py 469 0.160832 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.978607D-01
MO Center= 9.8D-02, 1.2D+00, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.306385 9 N px 205 0.300555 9 N px
197 0.206355 9 N px 11 -0.163378 1 C px
Vector 66 Occ=2.000000D+00 E=-2.915909D-01
MO Center= 2.9D-02, -3.5D-01, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.176260 1 C pz 319 0.168304 13 O pz
323 0.161415 13 O pz 494 -0.155528 21 O pz
13 0.150021 1 C pz
Vector 67 Occ=0.000000D+00 E=-1.324693D-01
MO Center= -7.2D-01, -5.3D-01, -5.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.274732 1 C py 101 0.216744 4 C s
294 -0.208730 12 N pz 266 -0.205978 11 N s
129 -0.192242 5 C pz 290 -0.185129 12 N pz
71 0.184012 3 C pz 537 0.168483 23 O pz
133 -0.167555 5 C pz 566 0.162694 24 O pz
Vector 68 Occ=0.000000D+00 E=-1.252336D-01
MO Center= 5.5D-01, -8.6D-02, -4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.241810 1 C py 352 -0.233932 14 N pz
13 0.225008 1 C pz 101 0.225673 4 C s
348 -0.203841 14 N pz 266 -0.198667 11 N s
411 0.182973 18 O pz 294 -0.174939 12 N pz
210 0.170915 9 N py 440 0.170771 19 O pz
Vector 69 Occ=0.000000D+00 E=-6.568241D-02
MO Center= 4.9D-01, 1.4D+00, 8.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.467065 14 N s 263 0.389283 11 N px
259 0.328908 11 N px 496 -0.237521 21 O px
467 -0.230699 20 O px 255 0.220376 11 N px
160 -0.208723 6 C px 17 0.206854 1 C pz
492 -0.203044 21 O px 463 -0.190479 20 O px
Vector 70 Occ=0.000000D+00 E=-6.075780D-02
MO Center= 1.9D-01, -5.4D-01, -6.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.366254 1 C py 100 -0.332153 4 C pz
17 -0.325261 1 C pz 160 -0.307614 6 C px
208 -0.254869 9 N s 266 0.251184 11 N s
162 0.244908 6 C pz 96 -0.231305 4 C pz
13 -0.228050 1 C pz 101 0.213117 4 C s
Vector 71 Occ=0.000000D+00 E=-5.593380D-02
MO Center= -5.1D-01, -8.2D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.489917 6 C pz 133 -0.460007 5 C pz
42 -0.339280 2 C pz 46 -0.319919 2 C pz
158 0.267928 6 C pz 353 0.268253 14 N s
129 -0.265261 5 C pz 75 0.225586 3 C pz
38 -0.221825 2 C pz 294 0.204936 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.070606D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.217379 8 H s 518 1.073384 22 H s
131 -0.876949 5 C px 101 -0.679696 4 C s
517 0.626509 22 H s 160 0.552650 6 C px
103 0.510045 4 C py 295 -0.481497 12 N s
44 -0.462011 2 C px 97 -0.423786 4 C s
Vector 73 Occ=0.000000D+00 E=-1.232905D-02
MO Center= -9.6D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.237969 10 C s 382 -2.229471 16 H s
208 -1.368814 9 N s 178 -1.308058 7 H s
233 1.119333 10 C s 73 -1.050644 3 C px
353 1.048683 14 N s 160 -0.857665 6 C px
44 0.831731 2 C px 392 -0.697011 17 H s
Vector 74 Occ=0.000000D+00 E= 2.322809D-03
MO Center= 6.5D-01, -1.9D+00, -8.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.515405 8 H s 131 -2.772529 5 C px
178 -2.486078 7 H s 73 -2.440440 3 C px
16 -2.282289 1 C py 101 -1.841793 4 C s
237 -1.630855 10 C s 208 1.609675 9 N s
15 -1.598065 1 C px 160 1.463337 6 C px
Vector 75 Occ=0.000000D+00 E= 5.860519D-03
MO Center= -2.3D+00, -1.9D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.026545 7 H s 73 2.843951 3 C px
44 -1.538438 2 C px 72 -1.526676 3 C s
15 1.478649 1 C px 101 -1.174537 4 C s
382 -1.096340 16 H s 131 1.072015 5 C px
353 1.069283 14 N s 160 -1.037999 6 C px
Vector 76 Occ=0.000000D+00 E= 1.100476D-02
MO Center= 3.0D-01, 3.2D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.806447 10 C s 188 3.355566 8 H s
160 2.801967 6 C px 131 -2.726557 5 C px
353 -1.664550 14 N s 392 -1.463367 17 H s
15 -1.449180 1 C px 295 -1.420205 12 N s
372 -1.423157 15 H s 103 -1.373718 4 C py
Vector 77 Occ=0.000000D+00 E= 2.719132D-02
MO Center= 1.8D-01, 7.8D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.157616 16 H s 295 2.773266 12 N s
208 -2.126498 9 N s 17 2.043203 1 C pz
392 -1.894188 17 H s 160 -1.608213 6 C px
46 -1.496048 2 C pz 211 -1.351016 9 N pz
269 -1.348335 11 N pz 372 -1.251183 15 H s
Vector 78 Occ=0.000000D+00 E= 3.306626D-02
MO Center= -3.0D-01, 2.2D-01, -9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.421882 2 C px 160 2.980876 6 C px
295 2.707034 12 N s 392 2.421470 17 H s
353 -2.374370 14 N s 45 -1.934606 2 C py
372 -1.670755 15 H s 178 1.572494 7 H s
188 -1.551674 8 H s 15 -1.085486 1 C px
Vector 79 Occ=0.000000D+00 E= 3.788271D-02
MO Center= -6.4D-01, 2.5D-01, -5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.607228 15 H s 162 1.815203 6 C pz
16 1.734326 1 C py 133 -1.489508 5 C pz
392 -1.482824 17 H s 101 1.464683 4 C s
382 -1.326918 16 H s 295 -1.187447 12 N s
45 1.148454 2 C py 46 1.091306 2 C pz
Vector 80 Occ=0.000000D+00 E= 4.957655D-02
MO Center= -3.9D-01, 8.6D-02, -6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.977293 10 C s 103 3.704031 4 C py
44 -3.073610 2 C px 132 -2.656844 5 C py
101 -2.639388 4 C s 16 -2.170211 1 C py
188 -2.102033 8 H s 15 2.083809 1 C px
518 2.051084 22 H s 372 -1.987734 15 H s
Vector 81 Occ=0.000000D+00 E= 5.686398D-02
MO Center= 4.3D-01, -2.7D+00, -8.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.089080 6 C px 132 2.630775 5 C py
518 2.425633 22 H s 15 -2.386996 1 C px
103 2.319869 4 C py 372 2.113049 15 H s
44 1.948798 2 C px 392 -1.922167 17 H s
188 1.912258 8 H s 324 1.886614 13 O s
Vector 82 Occ=0.000000D+00 E= 6.059038D-02
MO Center= 2.5D-01, -5.3D-01, -9.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.202000 6 C px 16 -3.582559 1 C py
237 3.372811 10 C s 353 -3.224502 14 N s
208 3.156804 9 N s 188 -3.133572 8 H s
15 -2.471852 1 C px 392 -2.478002 17 H s
178 -2.162330 7 H s 162 -2.085706 6 C pz
Vector 83 Occ=0.000000D+00 E= 6.791416D-02
MO Center= -8.5D-01, -1.3D+00, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 3.886575 11 N s 295 3.744665 12 N s
16 -3.586253 1 C py 237 3.309893 10 C s
101 -3.174708 4 C s 44 3.019731 2 C px
103 -3.021932 4 C py 45 -2.479850 2 C py
46 -2.435639 2 C pz 162 -2.407888 6 C pz
Vector 84 Occ=0.000000D+00 E= 7.028429D-02
MO Center= -3.2D-02, -6.9D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.702364 1 C py 295 -2.731348 12 N s
372 -2.186294 15 H s 46 2.051581 2 C pz
162 1.883645 6 C pz 353 1.869626 14 N s
101 1.849623 4 C s 382 1.748646 16 H s
103 1.684910 4 C py 266 1.683414 11 N s
Vector 85 Occ=0.000000D+00 E= 7.507840D-02
MO Center= 9.7D-04, -1.1D+00, -8.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.775942 5 C py 188 3.243323 8 H s
295 -2.966693 12 N s 16 2.470990 1 C py
392 2.367516 17 H s 44 -2.341455 2 C px
101 2.298584 4 C s 382 -2.275591 16 H s
161 -2.223797 6 C py 208 -2.119511 9 N s
Vector 86 Occ=0.000000D+00 E= 8.210073D-02
MO Center= -8.0D-02, -7.8D-02, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.758195 1 C py 160 -4.601864 6 C px
208 -3.456176 9 N s 101 3.196818 4 C s
73 -2.407815 3 C px 178 -2.343958 7 H s
103 2.254691 4 C py 132 2.235267 5 C py
353 2.109183 14 N s 162 1.862240 6 C pz
Vector 87 Occ=0.000000D+00 E= 8.742229D-02
MO Center= 6.1D-02, -8.6D-01, -7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.576870 10 C s 16 -5.159511 1 C py
101 -4.232460 4 C s 208 -3.266098 9 N s
104 2.500442 4 C pz 266 2.357662 11 N s
239 -2.072662 10 C py 17 1.813469 1 C pz
295 1.799779 12 N s 178 -1.770129 7 H s
Vector 88 Occ=0.000000D+00 E= 8.941952D-02
MO Center= -8.9D-01, -1.2D+00, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.276662 14 N s 237 4.620812 10 C s
295 -4.506442 12 N s 160 -3.222038 6 C px
162 3.002029 6 C pz 131 2.941011 5 C px
567 2.915555 24 O s 208 -2.804556 9 N s
102 -2.481079 4 C px 133 -2.457800 5 C pz
Vector 89 Occ=0.000000D+00 E= 9.463617D-02
MO Center= 2.9D-01, -9.2D-01, -6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.344713 1 C py 101 7.410998 4 C s
208 -6.854886 9 N s 188 -6.691326 8 H s
266 -6.495692 11 N s 103 6.066285 4 C py
353 -5.979745 14 N s 131 5.147745 5 C px
44 4.685233 2 C px 161 3.551682 6 C py
Vector 90 Occ=0.000000D+00 E= 9.772491D-02
MO Center= -5.6D-01, -5.7D-01, -8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.824832 10 C s 15 -6.848108 1 C px
16 -5.912862 1 C py 131 -5.076764 5 C px
73 -5.032891 3 C px 160 4.846935 6 C px
101 -4.677058 4 C s 178 -4.639094 7 H s
74 -4.064684 3 C py 188 3.966421 8 H s
Vector 91 Occ=0.000000D+00 E= 1.035462D-01
MO Center= -5.9D-02, -1.2D+00, -6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.778346 5 C px 73 6.721496 3 C px
178 5.633070 7 H s 188 -5.140795 8 H s
102 -3.499097 4 C px 160 -3.429883 6 C px
74 3.090743 3 C py 15 2.740153 1 C px
237 2.501077 10 C s 353 2.509487 14 N s
Vector 92 Occ=0.000000D+00 E= 1.068655D-01
MO Center= 4.0D-01, -7.0D-02, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.091970 18 O s 295 4.445723 12 N s
353 -3.636610 14 N s 266 3.433034 11 N s
354 -2.664042 14 N px 470 -2.481165 20 O s
355 2.358990 14 N py 46 -2.091503 2 C pz
268 -1.928336 11 N py 239 -1.838804 10 C py
Vector 93 Occ=0.000000D+00 E= 1.108830D-01
MO Center= -9.9D-01, 1.7D-01, -6.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.695179 10 C s 16 6.433746 1 C py
101 5.640751 4 C s 266 -4.997333 11 N s
74 4.685010 3 C py 178 4.517428 7 H s
211 4.204983 9 N pz 73 3.808121 3 C px
103 -3.197322 4 C py 372 -2.991600 15 H s
Vector 94 Occ=0.000000D+00 E= 1.148133D-01
MO Center= -5.2D-01, -7.8D-01, -2.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.205816 10 C s 101 -6.736919 4 C s
131 -6.347012 5 C px 160 6.134972 6 C px
178 5.194676 7 H s 208 -5.187369 9 N s
188 5.103954 8 H s 266 5.029006 11 N s
14 -4.716123 1 C s 295 -3.599274 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168748D-01
MO Center= -2.5D-01, 4.3D-01, -5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.074270 10 C s 295 -4.219886 12 N s
382 -3.687770 16 H s 268 3.110011 11 N py
266 -2.926424 11 N s 103 2.818336 4 C py
17 2.784893 1 C pz 499 -2.790306 21 O s
211 2.746197 9 N pz 45 2.694124 2 C py
Vector 96 Occ=0.000000D+00 E= 1.243536D-01
MO Center= 5.3D-01, -6.8D-02, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.299047 11 N py 470 5.111171 20 O s
353 4.408687 14 N s 499 -3.808573 21 O s
101 3.672402 4 C s 15 3.621877 1 C px
16 3.591412 1 C py 160 -3.337694 6 C px
266 -2.637315 11 N s 237 -2.566824 10 C s
Vector 97 Occ=0.000000D+00 E= 1.292766D-01
MO Center= -3.8D-01, 1.2D+00, -8.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.847800 9 N s 266 -7.994917 11 N s
17 -7.041711 1 C pz 382 -5.625903 16 H s
162 5.184792 6 C pz 46 4.898644 2 C pz
237 -4.704639 10 C s 372 4.538175 15 H s
16 -4.265773 1 C py 211 4.262471 9 N pz
Vector 98 Occ=0.000000D+00 E= 1.342143D-01
MO Center= 1.1D-01, 4.5D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.757813 1 C py 101 16.680124 4 C s
237 -8.765210 10 C s 160 -8.700892 6 C px
266 -8.098193 11 N s 208 -6.416118 9 N s
132 6.294003 5 C py 43 -5.045288 2 C s
74 4.782115 3 C py 295 4.799987 12 N s
Vector 99 Occ=0.000000D+00 E= 1.353021D-01
MO Center= -8.9D-01, -6.0D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.612237 2 C px 101 7.217697 4 C s
16 6.931263 1 C py 15 -6.431872 1 C px
132 5.794959 5 C py 567 -5.787307 24 O s
73 -5.672739 3 C px 266 -5.359482 11 N s
103 -4.853897 4 C py 45 -4.785061 2 C py
Vector 100 Occ=0.000000D+00 E= 1.365502D-01
MO Center= -4.5D-01, 5.1D-01, -7.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.774980 11 N s 16 -9.512178 1 C py
101 -9.337388 4 C s 208 -6.697373 9 N s
162 5.959057 6 C pz 382 4.662608 16 H s
17 -4.305611 1 C pz 133 -4.228930 5 C pz
237 4.236081 10 C s 46 4.034504 2 C pz
Vector 101 Occ=0.000000D+00 E= 1.461441D-01
MO Center= -6.7D-01, 7.8D-01, -5.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.733410 1 C py 208 -11.699918 9 N s
101 10.581529 4 C s 160 -9.832659 6 C px
237 -8.606080 10 C s 353 8.638940 14 N s
15 5.672239 1 C px 74 5.519250 3 C py
43 -5.170208 2 C s 162 5.097105 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.478620D-01
MO Center= -3.0D-01, -2.3D-01, -9.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.407172 1 C py 101 10.514507 4 C s
44 9.357063 2 C px 15 -8.207139 1 C px
132 7.398169 5 C py 237 -6.794997 10 C s
160 6.058563 6 C px 102 5.854841 4 C px
266 -5.844397 11 N s 159 -5.558782 6 C s
Vector 103 Occ=0.000000D+00 E= 1.547919D-01
MO Center= -2.5D-01, -4.1D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.160442 1 C px 44 -4.801075 2 C px
131 4.503105 5 C px 188 -4.373555 8 H s
567 4.279882 24 O s 160 -4.016403 6 C px
296 3.605269 12 N px 46 -3.563348 2 C pz
295 -3.330131 12 N s 237 3.034209 10 C s
Vector 104 Occ=0.000000D+00 E= 1.557879D-01
MO Center= 4.1D-01, 2.7D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.742717 14 N s 208 -8.023455 9 N s
266 8.023398 11 N s 237 -7.635424 10 C s
160 -6.413085 6 C px 499 -5.667097 21 O s
470 5.611373 20 O s 103 4.555784 4 C py
268 4.532981 11 N py 269 -4.251430 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.585573D-01
MO Center= 4.6D-01, 7.1D-01, -9.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.686815 2 C py 44 -6.548414 2 C px
441 -6.004019 19 O s 353 5.447752 14 N s
295 -5.351186 12 N s 392 -5.122405 17 H s
16 -4.916482 1 C py 74 -4.089498 3 C py
132 -4.069414 5 C py 101 -3.978472 4 C s
Vector 106 Occ=0.000000D+00 E= 1.656782D-01
MO Center= -2.7D-01, 3.1D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.969127 1 C py 101 14.111140 4 C s
266 -10.269738 11 N s 295 -8.309993 12 N s
74 8.172838 3 C py 132 7.115896 5 C py
160 -6.616768 6 C px 237 -5.579469 10 C s
441 -4.729346 19 O s 103 -4.601103 4 C py
Vector 107 Occ=0.000000D+00 E= 1.722212D-01
MO Center= 7.6D-01, 1.8D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.121523 18 O s 208 -6.202005 9 N s
266 6.097864 11 N s 46 -5.754304 2 C pz
355 4.565807 14 N py 538 -4.274333 23 O s
103 -4.200094 4 C py 441 -4.113805 19 O s
237 -3.680891 10 C s 188 3.566704 8 H s
Vector 108 Occ=0.000000D+00 E= 1.765199D-01
MO Center= -7.1D-01, -1.7D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.078746 6 C px 208 11.965905 9 N s
353 -9.891697 14 N s 266 -7.615521 11 N s
17 -6.117411 1 C pz 15 -5.080350 1 C px
211 4.344795 9 N pz 45 -3.929823 2 C py
412 3.933103 18 O s 268 3.817157 11 N py
Vector 109 Occ=0.000000D+00 E= 1.808107D-01
MO Center= -2.4D-01, -1.3D+00, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.286076 12 N s 103 -9.930688 4 C py
266 9.518471 11 N s 44 9.049525 2 C px
45 -7.958252 2 C py 162 -7.144689 6 C pz
353 -7.138765 14 N s 160 6.439800 6 C px
74 6.324923 3 C py 17 6.274039 1 C pz
Vector 110 Occ=0.000000D+00 E= 1.828313D-01
MO Center= -4.7D-01, -4.4D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.945459 12 N s 16 14.910870 1 C py
101 13.216777 4 C s 44 12.899812 2 C px
266 -11.202156 11 N s 46 -8.950281 2 C pz
159 -7.535691 6 C s 43 -7.259013 2 C s
538 -7.176477 23 O s 237 -7.029492 10 C s
Vector 111 Occ=0.000000D+00 E= 1.860174D-01
MO Center= -3.6D-01, -8.6D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.857267 9 N s 17 -9.113564 1 C pz
295 8.472645 12 N s 15 -8.378702 1 C px
44 7.686190 2 C px 16 -7.532890 1 C py
162 6.363563 6 C pz 160 5.658834 6 C px
355 5.268511 14 N py 101 -5.210696 4 C s
Vector 112 Occ=0.000000D+00 E= 1.864221D-01
MO Center= -7.2D-02, -7.7D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 14.143370 14 N s 160 -12.057035 6 C px
295 -9.212588 12 N s 162 7.473218 6 C pz
161 -6.811721 6 C py 44 -6.425316 2 C px
132 6.259737 5 C py 103 -5.860029 4 C py
74 5.741245 3 C py 567 4.648520 24 O s
Vector 113 Occ=0.000000D+00 E= 1.961949D-01
MO Center= -2.2D-01, 6.1D-01, -3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.061768 10 C s 266 14.117121 11 N s
101 -13.347230 4 C s 16 -12.526104 1 C py
208 -11.064614 9 N s 160 8.776242 6 C px
353 -7.168665 14 N s 162 -6.832496 6 C pz
132 -6.183911 5 C py 17 5.448361 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.087952D-01
MO Center= 1.1D+00, -1.2D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.620951 14 N s 16 -15.217174 1 C py
101 -14.519684 4 C s 266 11.878738 11 N s
160 -9.367922 6 C px 237 7.359487 10 C s
72 -6.909705 3 C s 412 -6.725530 18 O s
268 -6.495293 11 N py 132 -6.168577 5 C py
Vector 115 Occ=0.000000D+00 E= 2.096412D-01
MO Center= 1.1D-01, -1.2D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.750431 1 C py 101 11.374642 4 C s
208 -8.687416 9 N s 295 -8.676469 12 N s
237 -6.966700 10 C s 132 5.070405 5 C py
74 4.412791 3 C py 14 3.874879 1 C s
72 3.792454 3 C s 382 -3.666562 16 H s
Vector 116 Occ=0.000000D+00 E= 2.152015D-01
MO Center= -9.8D-02, -3.0D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.163616 1 C py 101 12.072716 4 C s
17 -8.595032 1 C pz 266 -7.632613 11 N s
44 7.309069 2 C px 295 6.637216 12 N s
132 5.612402 5 C py 162 5.605852 6 C pz
353 -5.391426 14 N s 237 -4.502907 10 C s
Vector 117 Occ=0.000000D+00 E= 2.196656D-01
MO Center= 5.0D-01, -6.6D-01, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.026650 2 C px 295 8.682579 12 N s
46 -6.647472 2 C pz 17 6.302252 1 C pz
15 -6.142396 1 C px 188 -5.531346 8 H s
45 -5.115540 2 C py 131 5.044407 5 C px
237 4.695402 10 C s 159 -4.229715 6 C s
Vector 118 Occ=0.000000D+00 E= 2.238454D-01
MO Center= -9.4D-02, -3.8D-01, -5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.640291 1 C py 101 10.909619 4 C s
44 7.500874 2 C px 237 -6.336149 10 C s
353 6.311170 14 N s 74 6.152321 3 C py
266 -5.845270 11 N s 295 5.107079 12 N s
208 -4.983629 9 N s 538 -4.942885 23 O s
Vector 119 Occ=0.000000D+00 E= 2.280761D-01
MO Center= -2.5D-01, -4.9D-01, 3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.196146 1 C py 15 -10.308729 1 C px
44 8.848893 2 C px 17 -8.785393 1 C pz
101 8.781470 4 C s 160 8.125720 6 C px
266 -8.157559 11 N s 46 6.525943 2 C pz
159 -6.123142 6 C s 178 5.541166 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315508D-01
MO Center= -3.2D-01, 6.1D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.598177 14 N s 17 -8.288177 1 C pz
160 -6.323256 6 C px 162 6.292353 6 C pz
237 5.810397 10 C s 266 -5.726958 11 N s
295 5.556946 12 N s 161 -5.087895 6 C py
470 -5.101333 20 O s 46 5.007135 2 C pz
Vector 121 Occ=0.000000D+00 E= 2.402026D-01
MO Center= -1.3D-01, 1.5D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.644032 6 C px 16 -12.478396 1 C py
101 -9.655211 4 C s 353 -9.401053 14 N s
15 -8.758284 1 C px 131 -6.951389 5 C px
43 6.425264 2 C s 161 4.370073 6 C py
132 -3.921958 5 C py 44 3.894690 2 C px
Vector 122 Occ=0.000000D+00 E= 2.432351D-01
MO Center= -7.0D-01, -1.3D+00, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.887518 1 C py 237 -10.577689 10 C s
45 10.419190 2 C py 103 9.091155 4 C py
101 6.714222 4 C s 74 -5.747313 3 C py
297 -5.602607 12 N py 208 -4.899551 9 N s
132 4.486631 5 C py 538 3.572339 23 O s
Vector 123 Occ=0.000000D+00 E= 2.494855D-01
MO Center= -1.0D+00, 2.2D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.803421 1 C px 44 -8.414396 2 C px
101 -5.412585 4 C s 296 5.152211 12 N px
16 -4.961065 1 C py 73 4.859985 3 C px
160 -4.384044 6 C px 266 4.244077 11 N s
237 4.164403 10 C s 132 -3.981918 5 C py
Vector 124 Occ=0.000000D+00 E= 2.514648D-01
MO Center= -4.9D-01, -1.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.660570 1 C py 237 -10.308803 10 C s
17 -10.093098 1 C pz 101 10.051793 4 C s
162 8.937076 6 C pz 295 7.389461 12 N s
297 6.780142 12 N py 44 6.604008 2 C px
74 6.134908 3 C py 131 5.803839 5 C px
Vector 125 Occ=0.000000D+00 E= 2.584055D-01
MO Center= 4.7D-01, -5.7D-01, -6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.904191 11 N s 237 -10.640733 10 C s
132 -9.876048 5 C py 16 -9.500745 1 C py
101 -9.314962 4 C s 17 -6.935786 1 C pz
43 6.430811 2 C s 159 5.950835 6 C s
161 4.890325 6 C py 74 -4.737113 3 C py
Vector 126 Occ=0.000000D+00 E= 2.604021D-01
MO Center= -2.6D-02, -6.2D-01, -2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.497121 1 C py 101 23.281491 4 C s
208 -19.331104 9 N s 160 -13.399553 6 C px
17 12.941209 1 C pz 15 12.622285 1 C px
131 11.849379 5 C px 74 11.389959 3 C py
46 -9.462552 2 C pz 237 -9.478321 10 C s
Vector 127 Occ=0.000000D+00 E= 2.628704D-01
MO Center= -3.2D-01, -2.2D-01, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.863472 1 C py 237 -16.059319 10 C s
101 15.956873 4 C s 266 -9.934299 11 N s
295 -8.274585 12 N s 132 7.011494 5 C py
17 5.841524 1 C pz 45 5.747419 2 C py
14 5.301540 1 C s 72 5.142482 3 C s
Vector 128 Occ=0.000000D+00 E= 2.701270D-01
MO Center= 6.9D-02, 4.4D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.869141 9 N s 237 -9.818606 10 C s
44 -8.996254 2 C px 15 7.115961 1 C px
16 -6.629997 1 C py 295 -6.445794 12 N s
266 -5.942140 11 N s 46 5.116915 2 C pz
132 -5.062709 5 C py 73 4.994256 3 C px
Vector 129 Occ=0.000000D+00 E= 2.786844D-01
MO Center= 6.1D-02, -8.0D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.303745 1 C pz 208 9.586052 9 N s
162 -8.338943 6 C pz 266 -8.169513 11 N s
46 -7.975438 2 C pz 353 -7.405250 14 N s
15 7.341819 1 C px 131 5.249620 5 C px
233 -5.123550 10 C s 499 4.574920 21 O s
Vector 130 Occ=0.000000D+00 E= 2.789256D-01
MO Center= -3.1D-01, -3.1D-01, 6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 15.083351 1 C pz 46 -10.563289 2 C pz
162 -8.792267 6 C pz 237 -8.784568 10 C s
295 8.170950 12 N s 161 6.620647 6 C py
103 5.937625 4 C py 16 5.876912 1 C py
44 5.851812 2 C px 101 5.097936 4 C s
Vector 131 Occ=0.000000D+00 E= 2.848802D-01
MO Center= 5.8D-02, 2.4D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.674116 9 N s 16 -18.915602 1 C py
101 -16.242543 4 C s 353 15.313976 14 N s
15 -14.142141 1 C px 161 -11.288806 6 C py
355 7.449085 14 N py 131 -6.930973 5 C px
441 -6.707381 19 O s 160 6.433416 6 C px
Vector 132 Occ=0.000000D+00 E= 2.908490D-01
MO Center= 4.0D-01, -2.8D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.860413 14 N s 161 -7.442656 6 C py
73 6.616508 3 C px 441 -6.455709 19 O s
355 6.124142 14 N py 14 -5.808313 1 C s
237 5.671822 10 C s 44 -5.627489 2 C px
268 -5.418882 11 N py 162 4.889116 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.935552D-01
MO Center= -2.4D-01, -1.4D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 11.537049 3 C px 15 8.960518 1 C px
131 9.002454 5 C px 353 -8.321484 14 N s
102 -6.695713 4 C px 178 5.929651 7 H s
44 -5.365950 2 C px 295 5.315519 12 N s
266 5.170849 11 N s 160 -5.025734 6 C px
Vector 134 Occ=0.000000D+00 E= 2.960525D-01
MO Center= -4.2D-01, -5.6D-01, 2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.505507 5 C px 266 8.494322 11 N s
295 -7.701750 12 N s 188 -6.770204 8 H s
102 -5.986454 4 C px 132 -5.976262 5 C py
73 5.884486 3 C px 45 5.615784 2 C py
46 5.516257 2 C pz 208 -5.397086 9 N s
Vector 135 Occ=0.000000D+00 E= 2.976155D-01
MO Center= -8.2D-01, -8.4D-01, -3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.356887 1 C py 208 -15.085745 9 N s
101 14.687370 4 C s 160 -10.900112 6 C px
15 10.622733 1 C px 295 9.660143 12 N s
131 7.875735 5 C px 43 -7.722652 2 C s
237 -6.287591 10 C s 324 5.898064 13 O s
Vector 136 Occ=0.000000D+00 E= 3.022252D-01
MO Center= 6.0D-01, -5.7D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.908200 14 N s 15 -7.612267 1 C px
160 5.761585 6 C px 355 -5.333844 14 N py
412 -5.099753 18 O s 44 5.017335 2 C px
266 4.767916 11 N s 354 -3.826604 14 N px
10 3.784693 1 C s 178 3.254034 7 H s
Vector 137 Occ=0.000000D+00 E= 3.128829D-01
MO Center= 1.0D+00, 7.7D-01, 7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.735007 9 N s 266 -11.235371 11 N s
353 7.140041 14 N s 237 -6.584612 10 C s
269 4.996101 11 N pz 101 4.501265 4 C s
412 -3.670899 18 O s 268 3.590407 11 N py
74 3.249294 3 C py 43 -3.063518 2 C s
Vector 138 Occ=0.000000D+00 E= 3.134047D-01
MO Center= -5.5D-01, 7.1D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -14.792243 9 N s 266 14.865952 11 N s
295 -11.606126 12 N s 15 -9.212333 1 C px
237 7.140765 10 C s 44 6.709278 2 C px
296 -6.310876 12 N px 73 -6.105740 3 C px
161 -5.549984 6 C py 39 5.131866 2 C s
Vector 139 Occ=0.000000D+00 E= 3.151786D-01
MO Center= -3.8D-01, -6.1D-01, 2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.808088 1 C py 208 -13.566889 9 N s
101 12.241490 4 C s 160 -9.799091 6 C px
15 9.208742 1 C px 43 -8.683839 2 C s
296 8.470648 12 N px 74 8.000375 3 C py
295 7.633052 12 N s 353 7.532266 14 N s
Vector 140 Occ=0.000000D+00 E= 3.176805D-01
MO Center= 4.4D-01, -7.2D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 9.895305 11 N s 161 -8.086222 6 C py
210 -8.085605 9 N py 354 6.064174 14 N px
101 -5.124587 4 C s 132 4.767895 5 C py
160 -3.780453 6 C px 73 -3.672695 3 C px
209 3.661479 9 N px 324 3.632995 13 O s
Vector 141 Occ=0.000000D+00 E= 3.211268D-01
MO Center= 1.8D-02, 3.4D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.250069 9 N s 266 -13.935718 11 N s
44 9.949537 2 C px 15 -8.968372 1 C px
17 -8.536494 1 C pz 269 7.587922 11 N pz
45 -7.204229 2 C py 295 7.117082 12 N s
160 6.954181 6 C px 161 -5.976446 6 C py
Vector 142 Occ=0.000000D+00 E= 3.255402D-01
MO Center= 4.7D-01, 8.1D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 36.108051 11 N s 208 -18.338222 9 N s
211 -11.857265 9 N pz 161 -9.072652 6 C py
101 -8.945244 4 C s 268 -8.426056 11 N py
269 -8.341828 11 N pz 103 -5.943064 4 C py
14 -5.088584 1 C s 297 -4.932718 12 N py
Vector 143 Occ=0.000000D+00 E= 3.332146D-01
MO Center= 7.0D-02, 1.4D+00, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.985125 11 N s 101 -7.804147 4 C s
211 -7.494348 9 N pz 295 7.099906 12 N s
237 -6.882634 10 C s 16 -5.905728 1 C py
17 4.324584 1 C pz 210 -4.085991 9 N py
131 -3.994301 5 C px 132 -3.914140 5 C py
Vector 144 Occ=0.000000D+00 E= 3.357957D-01
MO Center= -5.3D-01, 1.3D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 15.944523 9 N py 237 -13.344092 10 C s
101 11.737468 4 C s 266 -9.885205 11 N s
160 -8.797115 6 C px 353 8.687337 14 N s
16 7.850112 1 C py 44 7.866526 2 C px
45 7.590242 2 C py 10 7.328132 1 C s
Vector 145 Occ=0.000000D+00 E= 3.398864D-01
MO Center= -4.2D-01, -6.4D-01, -9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.513089 3 C py 266 6.451400 11 N s
295 -6.061173 12 N s 160 -5.565602 6 C px
15 4.632991 1 C px 441 4.543062 19 O s
353 -4.320072 14 N s 103 -4.176307 4 C py
268 -4.128434 11 N py 131 4.098161 5 C px
Vector 146 Occ=0.000000D+00 E= 3.478230D-01
MO Center= 3.4D-01, -1.9D-01, -8.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 39.746938 11 N s 16 -36.358942 1 C py
101 -35.737375 4 C s 160 13.755846 6 C px
159 10.717931 6 C s 14 -10.552165 1 C s
237 10.315090 10 C s 43 10.117245 2 C s
132 -9.350965 5 C py 211 -9.261442 9 N pz
Vector 147 Occ=0.000000D+00 E= 3.492517D-01
MO Center= 3.0D-01, -4.5D-01, -1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.894959 11 N s 237 -11.444945 10 C s
208 -9.587821 9 N s 353 9.362641 14 N s
15 -8.420596 1 C px 441 -8.212518 19 O s
355 7.794220 14 N py 160 6.676128 6 C px
354 -6.567874 14 N px 324 6.188657 13 O s
Vector 148 Occ=0.000000D+00 E= 3.564618D-01
MO Center= 7.4D-01, -3.1D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.832480 6 C px 16 -10.743258 1 C py
15 -7.254826 1 C px 101 -6.290105 4 C s
355 6.017755 14 N py 43 5.673468 2 C s
131 -5.196542 5 C px 103 -5.076950 4 C py
354 -5.078883 14 N px 324 -4.996119 13 O s
Vector 149 Occ=0.000000D+00 E= 3.603329D-01
MO Center= -1.3D+00, -1.3D-01, -3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.216152 11 N s 16 16.718300 1 C py
44 15.740330 2 C px 208 -15.298234 9 N s
353 12.464685 14 N s 45 -11.630371 2 C py
159 -10.487954 6 C s 15 -8.713330 1 C px
74 6.644731 3 C py 211 -6.116198 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.636255D-01
MO Center= 2.4D-01, 8.8D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.598592 11 N s 208 -18.455072 9 N s
211 -13.658810 9 N pz 101 -12.569706 4 C s
295 11.481857 12 N s 268 -9.865408 11 N py
16 -8.430113 1 C py 160 -8.208638 6 C px
14 -7.098115 1 C s 15 7.000593 1 C px
Vector 151 Occ=0.000000D+00 E= 3.689922D-01
MO Center= -2.5D-01, 6.9D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.836831 11 N s 237 -10.445007 10 C s
208 -10.047428 9 N s 160 -8.496941 6 C px
353 7.604619 14 N s 210 -7.083692 9 N py
16 6.625311 1 C py 268 6.053418 11 N py
269 -4.841122 11 N pz 297 4.835301 12 N py
Vector 152 Occ=0.000000D+00 E= 3.697997D-01
MO Center= 5.3D-01, -1.2D-01, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.059937 1 C py 103 16.145830 4 C py
266 -16.183086 11 N s 101 15.005099 4 C s
161 12.782598 6 C py 45 12.278818 2 C py
295 -10.553527 12 N s 297 -9.206409 12 N py
14 7.869837 1 C s 74 -7.786350 3 C py
Vector 153 Occ=0.000000D+00 E= 3.775477D-01
MO Center= -3.3D-01, -4.5D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.084077 2 C py 295 -10.947184 12 N s
103 10.020118 4 C py 208 -8.471298 9 N s
16 8.082343 1 C py 74 -7.516664 3 C py
44 -7.060024 2 C px 17 6.904118 1 C pz
268 5.588005 11 N py 355 -5.604913 14 N py
Vector 154 Occ=0.000000D+00 E= 3.842213D-01
MO Center= 6.6D-02, 9.3D-01, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.841391 1 C py 101 29.237341 4 C s
208 -26.336806 9 N s 266 -23.374264 11 N s
103 14.303805 4 C py 45 11.698617 2 C py
72 10.425339 3 C s 237 -10.215988 10 C s
161 9.459676 6 C py 14 9.354605 1 C s
Vector 155 Occ=0.000000D+00 E= 3.881086D-01
MO Center= 1.7D-01, 7.2D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 48.595004 11 N s 101 -39.037227 4 C s
16 -34.277631 1 C py 237 19.094074 10 C s
211 -16.241004 9 N pz 208 -13.930593 9 N s
132 -13.803434 5 C py 268 -13.310947 11 N py
14 -12.559520 1 C s 44 -12.569096 2 C px
Vector 156 Occ=0.000000D+00 E= 3.941962D-01
MO Center= -7.3D-01, -4.8D-03, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.313201 1 C py 295 26.092858 12 N s
101 25.905103 4 C s 160 -19.402290 6 C px
43 -13.667497 2 C s 353 12.198247 14 N s
567 -11.703526 24 O s 266 -11.284960 11 N s
15 10.912162 1 C px 132 10.087360 5 C py
Vector 157 Occ=0.000000D+00 E= 4.027405D-01
MO Center= 5.0D-01, 5.7D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.183615 1 C py 208 -20.836517 9 N s
353 -15.679944 14 N s 101 13.583911 4 C s
15 11.209151 1 C px 160 -10.860696 6 C px
470 -10.614463 20 O s 268 -8.334237 11 N py
266 7.380491 11 N s 131 7.091346 5 C px
Vector 158 Occ=0.000000D+00 E= 4.078744D-01
MO Center= 3.7D-01, 6.9D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.411193 14 N s 208 -23.196966 9 N s
16 17.980902 1 C py 44 13.260627 2 C px
101 11.631652 4 C s 17 11.410890 1 C pz
266 10.636093 11 N s 441 -9.942143 19 O s
160 -9.322998 6 C px 211 -8.651521 9 N pz
Vector 159 Occ=0.000000D+00 E= 4.145547D-01
MO Center= -4.2D-01, 5.8D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.041575 12 N s 160 18.347574 6 C px
44 16.518793 2 C px 208 16.038800 9 N s
15 -15.857340 1 C px 101 -12.324742 4 C s
16 -11.347338 1 C py 296 -11.297865 12 N px
567 -10.953067 24 O s 353 -10.740641 14 N s
Vector 160 Occ=0.000000D+00 E= 4.167835D-01
MO Center= 5.8D-01, 2.3D-01, -4.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.813167 9 N s 353 23.994843 14 N s
16 -18.418318 1 C py 266 -13.793268 11 N s
101 -12.497650 4 C s 237 11.287357 10 C s
295 9.631476 12 N s 269 9.459087 11 N pz
412 -9.250862 18 O s 441 -7.688227 19 O s
Vector 161 Occ=0.000000D+00 E= 4.278424D-01
MO Center= -2.9D-01, 1.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.285165 11 N s 101 -14.428045 4 C s
16 -12.660168 1 C py 211 -12.394306 9 N pz
353 -12.316480 14 N s 160 10.141636 6 C px
295 10.039300 12 N s 210 9.447848 9 N py
17 8.766597 1 C pz 567 -8.793023 24 O s
Vector 162 Occ=0.000000D+00 E= 4.383511D-01
MO Center= -3.6D-01, 2.6D-02, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.086816 6 C px 15 -9.437343 1 C px
266 -8.836623 11 N s 44 8.385060 2 C px
237 8.202407 10 C s 162 -6.802110 6 C pz
17 6.457802 1 C pz 68 -5.892873 3 C s
356 5.526270 14 N pz 210 -5.293452 9 N py
Vector 163 Occ=0.000000D+00 E= 4.448243D-01
MO Center= 7.8D-02, 6.7D-02, -3.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.329427 11 N s 101 -11.527791 4 C s
16 -11.323704 1 C py 470 10.369462 20 O s
499 -9.102687 21 O s 237 -7.631549 10 C s
74 -7.556205 3 C py 155 7.239899 6 C s
39 7.161122 2 C s 126 -6.158675 5 C s
Vector 164 Occ=0.000000D+00 E= 4.478891D-01
MO Center= -1.6D-02, 6.7D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.211659 11 N s 470 -14.583439 20 O s
44 -13.893218 2 C px 101 -13.288078 4 C s
160 -9.926196 6 C px 17 -9.496039 1 C pz
46 9.188475 2 C pz 74 -9.127258 3 C py
353 8.533093 14 N s 15 8.360621 1 C px
Vector 165 Occ=0.000000D+00 E= 4.592214D-01
MO Center= -2.6D-01, -5.1D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.723238 1 C py 101 14.950567 4 C s
208 -13.102195 9 N s 538 -7.175884 23 O s
237 -6.975840 10 C s 441 6.976461 19 O s
74 5.453094 3 C py 72 5.287967 3 C s
324 -4.693018 13 O s 132 4.344079 5 C py
Vector 166 Occ=0.000000D+00 E= 4.642112D-01
MO Center= 3.1D-02, -6.5D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.110779 12 N s 266 12.629915 11 N s
441 -11.727320 19 O s 353 10.823882 14 N s
538 -9.421452 23 O s 10 -8.648744 1 C s
68 -7.996215 3 C s 499 -7.780523 21 O s
355 7.628668 14 N py 412 7.319118 18 O s
Vector 167 Occ=0.000000D+00 E= 4.665547D-01
MO Center= -1.1D+00, -1.8D-01, 8.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 14.880488 23 O s 295 -11.076508 12 N s
567 -8.324745 24 O s 160 -7.918846 6 C px
44 -7.748939 2 C px 45 7.379898 2 C py
297 -7.120361 12 N py 298 -6.954827 12 N pz
15 6.715581 1 C px 208 -5.436200 9 N s
Vector 168 Occ=0.000000D+00 E= 4.760060D-01
MO Center= -2.4D-02, 2.2D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.216369 9 N py 538 13.119031 23 O s
353 11.203705 14 N s 16 9.284202 1 C py
101 8.822658 4 C s 160 -8.239399 6 C px
297 -7.865867 12 N py 441 -7.827547 19 O s
295 -7.630546 12 N s 39 7.316378 2 C s
Vector 169 Occ=0.000000D+00 E= 4.789421D-01
MO Center= -2.2D-01, -7.0D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.189687 19 O s 567 -12.662808 24 O s
295 11.738329 12 N s 44 10.468499 2 C px
16 8.303709 1 C py 68 -8.341610 3 C s
297 -8.211544 12 N py 412 -7.759695 18 O s
353 -7.189685 14 N s 538 7.017112 23 O s
Vector 170 Occ=0.000000D+00 E= 4.831518D-01
MO Center= 4.7D-01, -2.4D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.025245 11 N s 412 -16.037767 18 O s
160 -13.775384 6 C px 470 -11.137241 20 O s
353 10.948614 14 N s 15 10.348849 1 C px
441 10.262012 19 O s 208 -9.746619 9 N s
355 -9.299591 14 N py 567 9.145338 24 O s
Vector 171 Occ=0.000000D+00 E= 4.939560D-01
MO Center= -2.8D-01, 6.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.658850 11 N s 16 -23.212222 1 C py
101 -21.865615 4 C s 499 -17.262755 21 O s
268 11.865975 11 N py 470 10.456610 20 O s
237 9.360822 10 C s 538 9.334759 23 O s
210 -9.062337 9 N py 155 -8.493756 6 C s
Vector 172 Occ=0.000000D+00 E= 5.012221D-01
MO Center= -5.1D-01, 8.1D-02, -2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 12.711918 24 O s 295 -10.939286 12 N s
499 -9.889840 21 O s 44 -8.332913 2 C px
237 8.221008 10 C s 266 7.927840 11 N s
101 -7.538388 4 C s 470 7.215288 20 O s
16 -7.082830 1 C py 296 6.758876 12 N px
center of mass
--------------
x = -0.05965787 y = -0.02990408 z = 0.03000134
moments of inertia (a.u.)
------------------
4057.431087999958 -153.631738571690 552.000244065913
-153.631738571690 3678.992034852872 -528.680587283611
552.000244065913 -528.680587283611 6156.553245285575
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.221275 4.622526 4.622526 -9.466326
1 0 1 0 -2.200396 1.699417 1.699417 -5.599231
1 0 0 1 -1.568179 -0.266791 -0.266791 -1.034597
2 2 0 0 -88.910582 -776.960846 -776.960846 1465.011111
2 1 1 0 -5.252959 -37.212034 -37.212034 69.171108
2 1 0 1 0.773104 138.891450 138.891450 -277.009796
2 0 2 0 -67.704494 -900.072431 -900.072431 1732.440368
2 0 1 1 -3.786184 -128.718127 -128.718127 253.650071
2 0 0 2 -79.385894 -243.891638 -243.891638 408.397382
Line search:
step= 1.00 grad=-2.9D-05 hess= 9.7D-06 energy= -1015.931733 mode=downhill
new step= 1.50 predicted energy= -1015.931735
--------
Step 22
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07508547 0.06465987 -0.18007418
2 C 6.0000 -1.27575730 -0.59643704 0.11544403
3 C 6.0000 -1.41691437 -1.96919257 0.04459959
4 C 6.0000 -0.31614324 -2.75454670 -0.28484776
5 C 6.0000 0.89843631 -2.14423901 -0.58082374
6 C 6.0000 0.98794947 -0.76417516 -0.55062491
7 H 1.0000 -2.37110022 -2.42714030 0.25277307
8 H 1.0000 1.77464755 -2.72138466 -0.83939576
9 N 7.0000 0.07669672 1.46724927 -0.10550639
10 C 6.0000 -0.41646003 2.39783916 -1.11540136
11 N 7.0000 0.48301422 1.98959023 1.10965652
12 N 7.0000 -2.48532231 0.15909069 0.52017939
13 O 8.0000 -0.49730463 -4.09507925 -0.30954900
14 N 7.0000 2.29260787 -0.19033044 -0.94426697
15 H 1.0000 -1.27780452 2.95162675 -0.74562148
16 H 1.0000 -0.70215521 1.80638309 -1.98057164
17 H 1.0000 0.37381127 3.08699326 -1.40018161
18 O 8.0000 3.29020156 -0.79354549 -0.57823507
19 O 8.0000 2.28098305 0.81625344 -1.63549230
20 O 8.0000 0.83657876 1.18582932 1.96367866
21 O 8.0000 0.47239950 3.20520717 1.20546854
22 H 1.0000 0.32251184 -4.54977767 -0.52882007
23 O 8.0000 -2.33249910 1.18028255 1.16998021
24 O 8.0000 -3.56139172 -0.31036017 0.17756859
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.5379036636
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.6058972629 -5.5972726788 -1.0287529770
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.31661E-07
Largest S eigenvalue : 5.99727E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.32D-07 5.36D-07 5.57D-07 2.06D-06 4.22D-06 6.00D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 8163.0
Time prior to 1st pass: 8163.0
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9315550908 -2.44D+03 1.37D-04 1.11D-03 8188.2
d= 0,ls=0.0,diis 2 -1015.9317330201 -1.78D-04 1.54D-05 1.61D-05 8209.9
d= 0,ls=0.0,diis 3 -1015.9317339109 -8.91D-07 8.36D-06 2.06D-05 8231.4
Total DFT energy = -1015.931733910883
One electron energy = -4217.240584837024
Coulomb energy = 1904.636988058983
Exchange-Corr. energy = -127.866040796426
Nuclear repulsion energy = 1424.537903663584
Numeric. integr. density = 131.999960210905
Total iterative time = 68.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023657D+01
MO Center= -4.2D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565249 10 C s 225 0.452893 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273817D+00
MO Center= 1.5D+00, 1.2D-02, -7.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.349758 14 N s 433 0.239310 19 O s
404 0.237155 18 O s 287 0.166241 12 N s
349 0.155017 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273296D+00
MO Center= -1.7D+00, 2.3D-01, 2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.350120 12 N s 530 0.240717 23 O s
559 0.236927 24 O s 345 -0.168855 14 N s
291 0.153568 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262441D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400824 11 N s 491 0.249739 21 O s
462 0.239939 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130305D+00
MO Center= -3.4D-01, -3.9D+00, -3.4D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505062 13 O s 320 0.349363 13 O s
312 -0.171477 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101372D+00
MO Center= 2.4D+00, -5.7D-02, -9.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.351368 18 O s 433 -0.350319 19 O s
408 0.241236 18 O s 437 -0.240511 19 O s
347 -0.155638 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100619D+00
MO Center= -2.6D+00, 3.1D-01, 5.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.351530 24 O s 530 -0.348632 23 O s
534 -0.244793 23 O s 563 0.243605 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080790D+00
MO Center= 5.8D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350700 21 O s 462 -0.347396 20 O s
466 -0.256499 20 O s 495 0.253760 21 O s
260 0.202961 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015786D+00
MO Center= 9.4D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401462 9 N s 204 0.244218 9 N s
6 0.179474 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415014D-01
MO Center= -1.1D-01, -8.1D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220318 6 C s 35 0.214138 2 C s
122 0.184341 5 C s 64 0.179899 3 C s
200 -0.156497 9 N s
Vector 28 Occ=2.000000D+00 E=-8.769927D-01
MO Center= -1.5D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262478 2 C s 151 -0.256401 6 C s
64 0.163485 3 C s 353 0.163906 14 N s
295 -0.161867 12 N s 122 -0.156819 5 C s
Vector 29 Occ=2.000000D+00 E=-8.348939D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278849 4 C s 6 -0.178874 1 C s
64 0.171705 3 C s 122 0.171500 5 C s
Vector 30 Occ=2.000000D+00 E=-7.736501D-01
MO Center= -1.9D-03, 9.4D-01, -3.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.192788 11 N s 6 -0.183089 1 C s
229 -0.181443 10 C s
Vector 31 Occ=2.000000D+00 E=-7.704697D-01
MO Center= -2.4D-01, 1.1D+00, -5.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.319216 10 C s 6 -0.182912 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563704D-01
MO Center= 4.0D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281279 5 C s 64 -0.260765 3 C s
345 -0.160083 14 N s
Vector 33 Occ=2.000000D+00 E=-6.991531D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.218020 4 C s 318 0.157914 13 O py
Vector 34 Occ=2.000000D+00 E=-6.492049D-01
MO Center= -2.3D-01, -6.2D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.144657 1 C py 287 -0.142621 12 N s
151 -0.135862 6 C s
Vector 35 Occ=2.000000D+00 E=-6.392685D-01
MO Center= 1.8D-01, -2.6D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219522 14 N s 408 -0.170907 18 O s
404 -0.166402 18 O s 437 -0.165454 19 O s
433 -0.160156 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186838D-01
MO Center= 6.4D-02, -9.4D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.155735 19 O s
Vector 37 Occ=2.000000D+00 E=-5.975743D-01
MO Center= -3.8D-01, -3.6D-01, -7.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.216810 9 N s 534 -0.173534 23 O s
266 -0.156180 11 N s 530 -0.151136 23 O s
Vector 38 Occ=2.000000D+00 E=-5.866954D-01
MO Center= 5.7D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.294065 9 N s 466 -0.258549 20 O s
462 -0.238439 20 O s 258 0.233406 11 N s
495 -0.227726 21 O s 491 -0.204498 21 O s
266 -0.191272 11 N s 262 0.155713 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802525D-01
MO Center= 4.0D-02, -4.6D-03, -6.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.211674 9 N s 353 0.160117 14 N s
290 0.153112 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.730774D-01
MO Center= -7.0D-01, -3.3D-01, 2.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.197604 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.668112D-01
MO Center= 1.4D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271131 11 N px 255 0.178747 11 N px
263 0.165408 11 N px
Vector 42 Occ=2.000000D+00 E=-5.636509D-01
MO Center= 1.6D+00, -1.2D-01, -6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241379 14 N pz 435 0.166904 19 O py
437 0.161505 19 O s 408 -0.160373 18 O s
344 0.158832 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583261D-01
MO Center= -1.9D+00, -6.7D-01, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238503 24 O s 559 0.200878 24 O s
288 0.178316 12 N px 560 -0.172147 24 O px
Vector 44 Occ=2.000000D+00 E=-5.546761D-01
MO Center= -5.3D-02, 1.6D+00, 2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178504 21 O s
Vector 45 Occ=2.000000D+00 E=-5.491313D-01
MO Center= 9.8D-01, -8.2D-02, -4.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202393 14 N py 437 -0.189267 19 O s
408 0.163463 18 O s
Vector 46 Occ=2.000000D+00 E=-5.310620D-01
MO Center= 7.1D-02, -3.8D-01, 5.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.155355 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158486D-01
MO Center= -2.4D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.170057 20 O s 495 -0.166389 21 O s
260 0.156447 11 N py
Vector 48 Occ=2.000000D+00 E=-4.871343D-01
MO Center= -5.8D-01, -4.2D-01, -9.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155086 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804329D-01
MO Center= -3.2D-01, -2.4D+00, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.230412 13 O pz 101 -0.220396 4 C s
16 -0.210998 1 C py 323 0.200353 13 O pz
96 0.199115 4 C pz 266 0.194199 11 N s
315 0.156973 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.722111D-01
MO Center= -5.0D-02, -8.9D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.138402 10 C px 65 0.135703 3 C px
186 0.128634 8 H s
Vector 51 Occ=2.000000D+00 E=-4.575182D-01
MO Center= -3.1D-01, 1.1D+00, -7.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.197741 10 C px 370 -0.164176 15 H s
Vector 52 Occ=2.000000D+00 E=-4.447620D-01
MO Center= -3.1D-01, 1.8D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223413 10 C py 380 -0.216959 16 H s
266 0.184581 11 N s 227 0.159941 10 C py
235 0.151064 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360565D-01
MO Center= -4.0D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.254982 13 O px 320 -0.220780 13 O s
321 0.200257 13 O px 313 0.178672 13 O px
94 -0.169729 4 C px 98 -0.161770 4 C px
Vector 54 Occ=2.000000D+00 E=-4.149202D-01
MO Center= -2.0D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.252402 11 N s 319 -0.223765 13 O pz
101 -0.203402 4 C s 323 -0.199326 13 O pz
16 -0.183767 1 C py 9 0.159843 1 C pz
154 0.154764 6 C pz 315 -0.152794 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612222D-01
MO Center= -6.9D-02, -6.2D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.189187 18 O py 561 0.181249 24 O py
410 0.171494 18 O py 565 0.165099 24 O py
Vector 56 Occ=2.000000D+00 E=-3.567254D-01
MO Center= 2.2D+00, 1.8D-01, -9.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.319906 1 C py 436 0.244464 19 O pz
101 0.241579 4 C s 440 0.225529 19 O pz
407 -0.217047 18 O pz 160 -0.207956 6 C px
411 -0.193074 18 O pz 155 -0.170087 6 C s
432 0.168764 19 O pz 208 -0.159158 9 N s
Vector 57 Occ=2.000000D+00 E=-3.558785D-01
MO Center= -2.0D+00, 5.3D-01, 5.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.223829 23 O pz 531 -0.214665 23 O px
537 0.208623 23 O pz 535 -0.201557 23 O px
562 -0.158352 24 O pz 529 0.155147 23 O pz
39 0.152446 2 C s 527 -0.150556 23 O px
Vector 58 Occ=2.000000D+00 E=-3.528657D-01
MO Center= -1.2D+00, 3.7D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.219017 12 N s 44 0.204875 2 C px
562 0.194215 24 O pz 16 0.185721 1 C py
434 0.183186 19 O px 566 0.180117 24 O pz
438 0.169494 19 O px 45 -0.166967 2 C py
353 0.160892 14 N s 531 -0.157925 23 O px
Vector 59 Occ=2.000000D+00 E=-3.501412D-01
MO Center= 8.6D-01, 2.3D-01, -5.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.225927 19 O px 438 0.210643 19 O px
160 -0.168930 6 C px 430 0.158227 19 O px
407 -0.153483 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.444446D-01
MO Center= 4.6D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.405078 9 N s 494 0.279225 21 O pz
498 0.254047 21 O pz 16 -0.225799 1 C py
465 0.211534 20 O pz 490 0.195818 21 O pz
101 -0.189807 4 C s 469 0.183169 20 O pz
461 0.151661 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361906D-01
MO Center= -2.8D-01, -6.9D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.212095 24 O py 565 0.191654 24 O py
406 -0.180066 18 O py 531 0.171891 23 O px
410 -0.160038 18 O py 535 0.160770 23 O px
434 0.152735 19 O px
Vector 62 Occ=2.000000D+00 E=-3.279137D-01
MO Center= 4.2D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.283039 20 O px 492 -0.282998 21 O px
467 0.256636 20 O px 496 -0.256133 21 O px
459 0.194837 20 O px 488 -0.194730 21 O px
101 -0.173040 4 C s 208 0.160900 9 N s
16 -0.156327 1 C py
Vector 63 Occ=2.000000D+00 E=-3.199484D-01
MO Center= -8.5D-03, -6.4D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.158859 11 N s 434 -0.155224 19 O px
38 -0.154336 2 C pz 125 0.152507 5 C pz
208 -0.151099 9 N s
Vector 64 Occ=2.000000D+00 E=-3.177607D-01
MO Center= 3.6D-01, 7.7D-01, 9.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.238499 20 O py 468 0.212708 20 O py
494 -0.210000 21 O pz 10 0.198238 1 C s
266 -0.198411 11 N s 498 -0.197408 21 O pz
460 0.167487 20 O py 469 0.161369 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.978575D-01
MO Center= 9.9D-02, 1.3D+00, 4.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.309349 9 N px 205 0.303448 9 N px
197 0.208360 9 N px 11 -0.164307 1 C px
Vector 66 Occ=2.000000D+00 E=-2.917010D-01
MO Center= 2.7D-02, -3.7D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.177223 1 C pz 319 0.169281 13 O pz
323 0.162349 13 O pz 494 -0.158305 21 O pz
498 -0.151624 21 O pz 13 0.150347 1 C pz
Vector 67 Occ=0.000000D+00 E=-1.324226D-01
MO Center= -6.6D-01, -5.3D-01, -7.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.274484 1 C py 101 0.215313 4 C s
294 -0.205238 12 N pz 266 -0.203217 11 N s
129 -0.191770 5 C pz 71 0.184640 3 C pz
290 -0.182155 12 N pz 133 -0.167393 5 C pz
537 0.165821 23 O pz 162 0.161545 6 C pz
Vector 68 Occ=0.000000D+00 E=-1.252573D-01
MO Center= 4.8D-01, -7.9D-02, -3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.242630 1 C py 352 -0.231610 14 N pz
13 0.225641 1 C pz 101 0.224929 4 C s
348 -0.201690 14 N pz 266 -0.196506 11 N s
411 0.181213 18 O pz 294 -0.178474 12 N pz
210 0.171913 9 N py 440 0.168764 19 O pz
Vector 69 Occ=0.000000D+00 E=-6.556978D-02
MO Center= 4.9D-01, 1.4D+00, 8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.467320 14 N s 263 0.393667 11 N px
259 0.332403 11 N px 496 -0.239979 21 O px
467 -0.233390 20 O px 255 0.222701 11 N px
160 -0.219194 6 C px 492 -0.205087 21 O px
17 0.196996 1 C pz 463 -0.192776 20 O px
Vector 70 Occ=0.000000D+00 E=-6.085525D-02
MO Center= 1.5D-01, -6.0D-01, -8.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.369730 1 C py 100 -0.338040 4 C pz
17 -0.330094 1 C pz 160 -0.304358 6 C px
208 -0.256285 9 N s 266 0.253790 11 N s
96 -0.235370 4 C pz 162 0.234917 6 C pz
13 -0.231641 1 C pz 101 0.214458 4 C s
Vector 71 Occ=0.000000D+00 E=-5.598973D-02
MO Center= -4.7D-01, -8.1D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.496897 6 C pz 133 -0.456290 5 C pz
42 -0.336875 2 C pz 46 -0.312572 2 C pz
158 0.273389 6 C pz 353 0.273959 14 N s
129 -0.262594 5 C pz 75 0.229969 3 C pz
38 -0.219796 2 C pz 71 0.204492 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.068540D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.217168 8 H s 518 1.073916 22 H s
131 -0.876605 5 C px 101 -0.682152 4 C s
517 0.626317 22 H s 160 0.552506 6 C px
103 0.510148 4 C py 295 -0.481046 12 N s
44 -0.463768 2 C px 97 -0.423633 4 C s
Vector 73 Occ=0.000000D+00 E=-1.230424D-02
MO Center= -9.5D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.242294 10 C s 382 -2.223917 16 H s
208 -1.366514 9 N s 178 -1.299708 7 H s
233 1.116924 10 C s 73 -1.042453 3 C px
353 1.028530 14 N s 160 -0.857411 6 C px
44 0.831164 2 C px 392 -0.701431 17 H s
Vector 74 Occ=0.000000D+00 E= 2.384967D-03
MO Center= 6.2D-01, -1.9D+00, -8.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.518116 8 H s 131 -2.780910 5 C px
178 -2.539565 7 H s 73 -2.476542 3 C px
16 -2.278872 1 C py 101 -1.838562 4 C s
237 -1.636967 10 C s 15 -1.613683 1 C px
208 1.607159 9 N s 160 1.463302 6 C px
Vector 75 Occ=0.000000D+00 E= 5.825169D-03
MO Center= -2.3D+00, -1.9D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.993133 7 H s 73 2.812771 3 C px
72 -1.531587 3 C s 44 -1.521783 2 C px
15 1.461054 1 C px 101 -1.204295 4 C s
382 -1.103869 16 H s 353 1.080758 14 N s
131 1.041325 5 C px 160 -1.021231 6 C px
Vector 76 Occ=0.000000D+00 E= 1.100191D-02
MO Center= 3.0D-01, 3.2D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.800835 10 C s 188 3.355724 8 H s
160 2.796660 6 C px 131 -2.722661 5 C px
353 -1.674314 14 N s 392 -1.457296 17 H s
15 -1.433306 1 C px 372 -1.430279 15 H s
295 -1.402565 12 N s 103 -1.373650 4 C py
Vector 77 Occ=0.000000D+00 E= 2.720983D-02
MO Center= 2.0D-01, 7.8D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.150316 16 H s 295 2.727324 12 N s
208 -2.128424 9 N s 17 2.056190 1 C pz
392 -1.901750 17 H s 160 -1.607870 6 C px
46 -1.498206 2 C pz 211 -1.353909 9 N pz
269 -1.350102 11 N pz 372 -1.232466 15 H s
Vector 78 Occ=0.000000D+00 E= 3.309753D-02
MO Center= -3.1D-01, 2.6D-01, -9.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.393655 2 C px 160 2.951735 6 C px
295 2.725366 12 N s 392 2.436446 17 H s
353 -2.326859 14 N s 45 -1.946623 2 C py
372 -1.714737 15 H s 178 1.570807 7 H s
188 -1.552857 8 H s 15 -1.063906 1 C px
Vector 79 Occ=0.000000D+00 E= 3.785488D-02
MO Center= -6.4D-01, 2.0D-01, -5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.572462 15 H s 162 1.819491 6 C pz
16 1.788489 1 C py 101 1.509485 4 C s
133 -1.497380 5 C pz 392 -1.425185 17 H s
382 -1.351119 16 H s 295 -1.186653 12 N s
45 1.140684 2 C py 46 1.100367 2 C pz
Vector 80 Occ=0.000000D+00 E= 4.959811D-02
MO Center= -3.9D-01, 7.9D-02, -6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.019263 10 C s 103 3.696677 4 C py
44 -3.093605 2 C px 101 -2.697266 4 C s
132 -2.680289 5 C py 16 -2.245831 1 C py
15 2.103424 1 C px 188 -2.108863 8 H s
518 2.050510 22 H s 372 -1.978729 15 H s
Vector 81 Occ=0.000000D+00 E= 5.683436D-02
MO Center= 4.3D-01, -2.6D+00, -8.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.202894 6 C px 132 2.621880 5 C py
15 -2.457895 1 C px 518 2.428609 22 H s
103 2.305186 4 C py 372 2.156110 15 H s
44 1.991841 2 C px 392 -1.976761 17 H s
208 1.894483 9 N s 324 1.870777 13 O s
Vector 82 Occ=0.000000D+00 E= 6.060690D-02
MO Center= 2.6D-01, -5.5D-01, -9.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.146559 6 C px 16 -3.551510 1 C py
237 3.357123 10 C s 353 -3.230690 14 N s
188 -3.179905 8 H s 208 3.126651 9 N s
392 -2.462548 17 H s 15 -2.434038 1 C px
178 -2.182399 7 H s 43 2.086117 2 C s
Vector 83 Occ=0.000000D+00 E= 6.792011D-02
MO Center= -8.5D-01, -1.3D+00, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 3.880648 11 N s 295 3.734734 12 N s
16 -3.553073 1 C py 237 3.342176 10 C s
101 -3.162386 4 C s 44 3.060025 2 C px
103 -3.020665 4 C py 45 -2.492297 2 C py
46 -2.444738 2 C pz 162 -2.414949 6 C pz
Vector 84 Occ=0.000000D+00 E= 7.037533D-02
MO Center= -3.7D-02, -6.7D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.683446 1 C py 295 -2.763526 12 N s
372 -2.169326 15 H s 46 2.058447 2 C pz
162 1.893676 6 C pz 353 1.861393 14 N s
101 1.830513 4 C s 103 1.748680 4 C py
382 1.725844 16 H s 266 1.680444 11 N s
Vector 85 Occ=0.000000D+00 E= 7.500847D-02
MO Center= 8.9D-03, -1.1D+00, -8.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.801239 5 C py 188 3.229176 8 H s
295 -3.000394 12 N s 16 2.533768 1 C py
44 -2.362057 2 C px 392 2.362594 17 H s
101 2.348549 4 C s 382 -2.263446 16 H s
161 -2.230675 6 C py 266 -2.144697 11 N s
Vector 86 Occ=0.000000D+00 E= 8.209621D-02
MO Center= -8.7D-02, -4.3D-02, -5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.751174 1 C py 160 -4.599999 6 C px
208 -3.458894 9 N s 101 3.197804 4 C s
73 -2.411555 3 C px 178 -2.346917 7 H s
132 2.231783 5 C py 103 2.211299 4 C py
353 2.049960 14 N s 382 1.906820 16 H s
Vector 87 Occ=0.000000D+00 E= 8.737733D-02
MO Center= 3.4D-02, -8.8D-01, -7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.699925 10 C s 16 -5.192488 1 C py
101 -4.245678 4 C s 208 -3.328102 9 N s
104 2.534999 4 C pz 266 2.379343 11 N s
239 -2.088205 10 C py 17 1.780830 1 C pz
178 -1.776130 7 H s 269 -1.720369 11 N pz
Vector 88 Occ=0.000000D+00 E= 8.949415D-02
MO Center= -8.7D-01, -1.2D+00, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.241068 14 N s 295 -4.542453 12 N s
237 4.374118 10 C s 160 -3.167602 6 C px
162 3.082012 6 C pz 131 2.964076 5 C px
567 2.948045 24 O s 208 -2.691685 9 N s
102 -2.482664 4 C px 133 -2.436795 5 C pz
Vector 89 Occ=0.000000D+00 E= 9.450763D-02
MO Center= 2.9D-01, -9.2D-01, -6.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.326216 1 C py 101 7.407552 4 C s
208 -6.823739 9 N s 188 -6.599717 8 H s
266 -6.544973 11 N s 103 6.053297 4 C py
353 -6.038225 14 N s 131 5.051999 5 C px
44 4.763338 2 C px 382 -3.583592 16 H s
Vector 90 Occ=0.000000D+00 E= 9.777667D-02
MO Center= -5.5D-01, -5.6D-01, -8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.791605 10 C s 15 -6.802465 1 C px
16 -5.903918 1 C py 131 -5.082686 5 C px
73 -5.010885 3 C px 160 4.780081 6 C px
101 -4.695261 4 C s 178 -4.635154 7 H s
74 -4.033074 3 C py 188 4.023550 8 H s
Vector 91 Occ=0.000000D+00 E= 1.035476D-01
MO Center= -4.6D-02, -1.2D+00, -6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.848452 5 C px 73 6.783784 3 C px
178 5.716491 7 H s 188 -5.187644 8 H s
102 -3.485763 4 C px 160 -3.443239 6 C px
74 3.123603 3 C py 15 2.789170 1 C px
237 2.568356 10 C s 353 2.390284 14 N s
Vector 92 Occ=0.000000D+00 E= 1.068842D-01
MO Center= 3.9D-01, -4.6D-02, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.110938 18 O s 295 4.300551 12 N s
353 -3.618689 14 N s 266 3.534776 11 N s
354 -2.697450 14 N px 470 -2.446065 20 O s
355 2.393349 14 N py 46 -2.134455 2 C pz
101 -1.961037 4 C s 268 -1.922948 11 N py
Vector 93 Occ=0.000000D+00 E= 1.108875D-01
MO Center= -9.7D-01, 1.5D-01, -6.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.572125 10 C s 16 6.328518 1 C py
101 5.589691 4 C s 266 -4.943036 11 N s
74 4.654571 3 C py 178 4.459120 7 H s
211 4.185430 9 N pz 73 3.775580 3 C px
103 -3.235243 4 C py 372 -3.015503 15 H s
Vector 94 Occ=0.000000D+00 E= 1.148698D-01
MO Center= -5.3D-01, -7.8D-01, -2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.396678 10 C s 101 -6.702881 4 C s
131 -6.378097 5 C px 160 6.133695 6 C px
178 5.202561 7 H s 188 5.130699 8 H s
208 -5.130523 9 N s 266 4.962945 11 N s
14 -4.706205 1 C s 295 -3.641719 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168690D-01
MO Center= -2.5D-01, 4.2D-01, -5.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.891340 10 C s 295 -4.192100 12 N s
382 -3.707624 16 H s 268 3.149616 11 N py
266 -3.014245 11 N s 17 2.819655 1 C pz
103 2.826866 4 C py 499 -2.802362 21 O s
211 2.770840 9 N pz 45 2.744600 2 C py
Vector 96 Occ=0.000000D+00 E= 1.242207D-01
MO Center= 5.3D-01, -5.1D-02, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.274289 11 N py 470 5.129708 20 O s
353 4.432992 14 N s 499 -3.790568 21 O s
101 3.682763 4 C s 15 3.581023 1 C px
16 3.577920 1 C py 160 -3.341153 6 C px
237 -2.688262 10 C s 266 -2.664160 11 N s
Vector 97 Occ=0.000000D+00 E= 1.292695D-01
MO Center= -3.9D-01, 1.1D+00, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.776336 9 N s 266 -7.679116 11 N s
17 -7.157167 1 C pz 382 -5.561168 16 H s
162 5.226139 6 C pz 46 5.041839 2 C pz
16 -4.596291 1 C py 237 -4.566730 10 C s
372 4.534345 15 H s 211 4.209490 9 N pz
Vector 98 Occ=0.000000D+00 E= 1.342403D-01
MO Center= 5.9D-02, 4.1D-01, -5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.799265 1 C py 101 16.702119 4 C s
237 -8.649205 10 C s 160 -8.512109 6 C px
266 -7.882345 11 N s 208 -6.760696 9 N s
132 6.427508 5 C py 43 -4.989288 2 C s
74 4.805647 3 C py 295 4.805863 12 N s
Vector 99 Occ=0.000000D+00 E= 1.352167D-01
MO Center= -8.6D-01, -5.6D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.491265 2 C px 101 6.852945 4 C s
16 6.535034 1 C py 15 -6.379813 1 C px
567 -5.665605 24 O s 132 5.594402 5 C py
73 -5.482979 3 C px 266 -5.320668 11 N s
45 -4.804772 2 C py 103 -4.814305 4 C py
Vector 100 Occ=0.000000D+00 E= 1.364987D-01
MO Center= -4.4D-01, 5.4D-01, -6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.132451 11 N s 16 -9.897772 1 C py
101 -9.743536 4 C s 208 -6.742394 9 N s
162 5.834967 6 C pz 382 4.820233 16 H s
237 4.625037 10 C s 17 -4.257845 1 C pz
133 -4.145003 5 C pz 46 4.087889 2 C pz
Vector 101 Occ=0.000000D+00 E= 1.462490D-01
MO Center= -6.8D-01, 7.8D-01, -5.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.550125 1 C py 208 -11.555000 9 N s
101 10.425467 4 C s 160 -9.785767 6 C px
237 -8.523510 10 C s 353 8.524059 14 N s
15 5.749522 1 C px 74 5.477275 3 C py
43 -5.114500 2 C s 162 5.029583 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.479571D-01
MO Center= -3.1D-01, -2.4D-01, -9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.402057 1 C py 101 10.523396 4 C s
44 9.441719 2 C px 15 -8.341280 1 C px
132 7.411209 5 C py 237 -6.784497 10 C s
160 6.180570 6 C px 266 -5.956637 11 N s
102 5.871594 4 C px 159 -5.564071 6 C s
Vector 103 Occ=0.000000D+00 E= 1.549361D-01
MO Center= -2.6D-01, -4.6D-01, -9.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.173153 1 C px 44 -4.878906 2 C px
131 4.634917 5 C px 188 -4.456133 8 H s
160 -4.413748 6 C px 567 4.154709 24 O s
296 3.601551 12 N px 46 -3.499670 2 C pz
353 3.466629 14 N s 295 -3.278103 12 N s
Vector 104 Occ=0.000000D+00 E= 1.557976D-01
MO Center= 4.3D-01, 3.1D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.686085 14 N s 266 8.209973 11 N s
208 -8.145521 9 N s 237 -7.804887 10 C s
160 -6.150829 6 C px 499 -5.676776 21 O s
470 5.619373 20 O s 103 4.464413 4 C py
268 4.484314 11 N py 269 -4.354852 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.583702D-01
MO Center= 4.6D-01, 6.9D-01, -9.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.707898 2 C py 44 -6.410134 2 C px
441 -5.930726 19 O s 295 -5.239069 12 N s
16 -5.200286 1 C py 353 5.145798 14 N s
392 -5.074546 17 H s 74 -4.228683 3 C py
101 -4.212739 4 C s 132 -4.126154 5 C py
Vector 106 Occ=0.000000D+00 E= 1.657013D-01
MO Center= -2.9D-01, 3.1D-01, -1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.982527 1 C py 101 14.097827 4 C s
266 -10.081238 11 N s 295 -8.560197 12 N s
74 8.142594 3 C py 132 7.119096 5 C py
160 -6.692315 6 C px 237 -5.479058 10 C s
441 -4.768613 19 O s 103 -4.592216 4 C py
Vector 107 Occ=0.000000D+00 E= 1.721759D-01
MO Center= 7.7D-01, 1.8D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.153089 18 O s 208 -5.943572 9 N s
266 5.902631 11 N s 46 -5.732861 2 C pz
355 4.582009 14 N py 538 -4.326503 23 O s
103 -4.195809 4 C py 441 -4.120359 19 O s
237 -3.604488 10 C s 188 3.567433 8 H s
Vector 108 Occ=0.000000D+00 E= 1.767965D-01
MO Center= -7.0D-01, -2.3D-02, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.093827 6 C px 208 11.992886 9 N s
353 -9.964415 14 N s 266 -8.026221 11 N s
17 -5.995279 1 C pz 15 -5.129033 1 C px
211 4.445660 9 N pz 45 -3.975143 2 C py
412 3.915507 18 O s 268 3.822850 11 N py
Vector 109 Occ=0.000000D+00 E= 1.809192D-01
MO Center= -2.7D-01, -1.3D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.255203 12 N s 44 9.691113 2 C px
103 -9.713537 4 C py 266 8.855141 11 N s
45 -8.204131 2 C py 162 -7.155406 6 C pz
353 -7.024786 14 N s 17 6.445865 1 C pz
74 6.477501 3 C py 160 6.334955 6 C px
Vector 110 Occ=0.000000D+00 E= 1.829157D-01
MO Center= -4.5D-01, -4.5D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.684196 12 N s 16 14.696531 1 C py
101 13.122538 4 C s 44 12.833551 2 C px
266 -11.672813 11 N s 46 -8.662177 2 C pz
159 -7.345167 6 C s 237 -7.366342 10 C s
43 -7.070404 2 C s 538 -6.926081 23 O s
Vector 111 Occ=0.000000D+00 E= 1.859484D-01
MO Center= -3.1D-01, -8.3D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.497723 9 N s 17 -9.970548 1 C pz
15 -7.620699 1 C px 16 -7.562949 1 C py
162 7.533450 6 C pz 295 6.277014 12 N s
44 6.173731 2 C px 46 5.571303 2 C pz
355 5.536174 14 N py 101 -5.416570 4 C s
Vector 112 Occ=0.000000D+00 E= 1.863006D-01
MO Center= -1.2D-01, -7.8D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.399955 14 N s 160 -12.648677 6 C px
295 -9.535365 12 N s 44 -7.003074 2 C px
162 6.208601 6 C pz 74 6.120588 3 C py
132 6.134775 5 C py 161 -6.143729 6 C py
15 5.594651 1 C px 103 -5.293727 4 C py
Vector 113 Occ=0.000000D+00 E= 1.961924D-01
MO Center= -2.1D-01, 6.2D-01, -2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.009113 10 C s 266 14.051652 11 N s
101 -13.220610 4 C s 16 -12.356596 1 C py
208 -11.189337 9 N s 160 9.070541 6 C px
353 -7.654186 14 N s 162 -7.009439 6 C pz
132 -6.192523 5 C py 17 5.561134 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.087045D-01
MO Center= 1.0D+00, -1.4D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.826941 14 N s 16 -16.319156 1 C py
101 -15.447531 4 C s 266 11.915586 11 N s
160 -9.083924 6 C px 237 8.009284 10 C s
72 -7.180492 3 C s 268 -6.746724 11 N py
132 -6.602354 5 C py 295 6.605123 12 N s
Vector 115 Occ=0.000000D+00 E= 2.096674D-01
MO Center= 1.3D-01, -1.2D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.871584 1 C py 101 10.553281 4 C s
208 -8.562783 9 N s 295 -7.765946 12 N s
237 -6.513955 10 C s 132 4.709434 5 C py
74 4.379367 3 C py 160 -3.708476 6 C px
382 -3.570381 16 H s 14 3.487043 1 C s
Vector 116 Occ=0.000000D+00 E= 2.153420D-01
MO Center= -9.8D-02, -2.8D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.705675 1 C py 101 11.716488 4 C s
17 -9.000944 1 C pz 266 -7.612171 11 N s
44 7.034750 2 C px 295 6.712009 12 N s
162 5.749127 6 C pz 132 5.447204 5 C py
353 -5.348495 14 N s 46 4.692878 2 C pz
Vector 117 Occ=0.000000D+00 E= 2.195022D-01
MO Center= 4.8D-01, -6.8D-01, 3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.226132 2 C px 295 8.961622 12 N s
46 -6.397471 2 C pz 15 -6.192004 1 C px
17 5.863233 1 C pz 188 -5.468671 8 H s
45 -5.290900 2 C py 131 5.007117 5 C px
237 4.608835 10 C s 159 -4.280268 6 C s
Vector 118 Occ=0.000000D+00 E= 2.240580D-01
MO Center= -6.3D-02, -3.8D-01, -5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.844474 1 C py 101 11.031309 4 C s
44 7.893279 2 C px 237 -6.285862 10 C s
353 6.244582 14 N s 74 6.202221 3 C py
266 -6.040355 11 N s 208 -5.005617 9 N s
295 5.011050 12 N s 538 -4.690617 23 O s
Vector 119 Occ=0.000000D+00 E= 2.279923D-01
MO Center= -2.3D-01, -4.5D-01, 2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.032408 1 C py 15 -10.006342 1 C px
17 -8.689560 1 C pz 101 8.651331 4 C s
44 8.606343 2 C px 266 -8.272584 11 N s
160 7.739642 6 C px 46 6.540914 2 C pz
159 -6.115259 6 C s 178 5.447246 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315416D-01
MO Center= -3.3D-01, 6.1D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.480658 14 N s 17 -7.984727 1 C pz
160 -6.372107 6 C px 162 6.143923 6 C pz
237 5.998445 10 C s 295 5.519089 12 N s
266 -5.448972 11 N s 470 -5.082948 20 O s
161 -5.052874 6 C py 46 4.757161 2 C pz
Vector 121 Occ=0.000000D+00 E= 2.401719D-01
MO Center= -1.5D-01, 1.4D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.700567 6 C px 16 -12.848263 1 C py
101 -9.908299 4 C s 353 -9.412204 14 N s
15 -8.709970 1 C px 131 -6.904383 5 C px
43 6.448604 2 C s 161 4.438438 6 C py
132 -4.111776 5 C py 44 3.931343 2 C px
Vector 122 Occ=0.000000D+00 E= 2.431358D-01
MO Center= -7.0D-01, -1.3D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.634075 2 C py 16 10.509174 1 C py
237 -10.559923 10 C s 103 9.165994 4 C py
101 6.383282 4 C s 74 -5.887283 3 C py
297 -5.730106 12 N py 208 -4.779959 9 N s
132 4.306439 5 C py 295 -3.819529 12 N s
Vector 123 Occ=0.000000D+00 E= 2.497424D-01
MO Center= -1.0D+00, 2.3D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.843463 1 C px 44 -8.433716 2 C px
101 -5.867405 4 C s 16 -5.464303 1 C py
296 5.159856 12 N px 73 4.893351 3 C px
237 4.626428 10 C s 160 -4.342847 6 C px
266 4.360319 11 N s 132 -4.124181 5 C py
Vector 124 Occ=0.000000D+00 E= 2.515220D-01
MO Center= -4.8D-01, -1.0D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.820162 10 C s 17 10.318615 1 C pz
16 -10.259133 1 C py 101 -9.643162 4 C s
162 -9.063088 6 C pz 295 -7.253203 12 N s
297 -6.737790 12 N py 44 -6.487318 2 C px
74 -5.952899 3 C py 131 -5.640738 5 C px
Vector 125 Occ=0.000000D+00 E= 2.583663D-01
MO Center= 4.3D-01, -6.6D-01, -6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.166030 11 N s 16 -10.480812 1 C py
101 -10.257415 4 C s 132 -10.227038 5 C py
237 -9.938431 10 C s 17 -7.022846 1 C pz
43 6.666112 2 C s 159 6.069314 6 C s
74 -5.206999 3 C py 161 4.892160 6 C py
Vector 126 Occ=0.000000D+00 E= 2.604294D-01
MO Center= -1.5D-04, -5.2D-01, 5.9D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.082990 1 C py 101 23.745660 4 C s
208 -19.545498 9 N s 160 -13.341401 6 C px
17 13.234885 1 C pz 15 12.483285 1 C px
131 11.673057 5 C px 74 11.266246 3 C py
237 -10.503338 10 C s 46 -9.609341 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.628730D-01
MO Center= -3.1D-01, -3.2D-01, 1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.716389 1 C py 237 -15.029876 10 C s
101 14.908268 4 C s 266 -9.694324 11 N s
295 -8.485127 12 N s 132 6.627087 5 C py
45 5.905031 2 C py 17 5.217770 1 C pz
14 5.047753 1 C s 72 4.848063 3 C s
Vector 128 Occ=0.000000D+00 E= 2.699198D-01
MO Center= 6.3D-02, 4.5D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.624534 9 N s 237 -10.346705 10 C s
44 -8.927029 2 C px 15 7.115124 1 C px
295 -6.629441 12 N s 16 -6.138760 1 C py
266 -6.120159 11 N s 132 -4.983050 5 C py
73 4.909370 3 C px 46 4.752339 2 C pz
Vector 129 Occ=0.000000D+00 E= 2.787413D-01
MO Center= -2.6D-01, 5.0D-02, 5.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 17.879640 1 C pz 46 -13.125902 2 C pz
162 -12.149034 6 C pz 266 -8.004844 11 N s
237 -7.957862 10 C s 295 7.400175 12 N s
353 -7.303243 14 N s 15 7.112957 1 C px
233 -6.667465 10 C s 211 -5.478448 9 N pz
Vector 130 Occ=0.000000D+00 E= 2.788783D-01
MO Center= 2.8D-02, -1.1D+00, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.973357 9 N s 44 -5.893169 2 C px
161 -5.168231 6 C py 104 4.867689 4 C pz
103 -4.768101 4 C py 16 -4.650942 1 C py
295 -4.537473 12 N s 237 4.473771 10 C s
499 4.212217 21 O s 297 4.164665 12 N py
Vector 131 Occ=0.000000D+00 E= 2.851652D-01
MO Center= 3.2D-02, 2.4D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.150060 9 N s 16 -18.265027 1 C py
101 -15.786320 4 C s 353 15.284408 14 N s
15 -14.289370 1 C px 161 -11.036390 6 C py
355 7.319093 14 N py 131 -7.057470 5 C px
441 -6.649784 19 O s 160 6.599544 6 C px
Vector 132 Occ=0.000000D+00 E= 2.908134D-01
MO Center= 4.0D-01, -2.7D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.896176 14 N s 161 -7.587501 6 C py
441 -6.479577 19 O s 73 6.423902 3 C px
355 6.206257 14 N py 14 -5.894578 1 C s
237 5.697661 10 C s 44 -5.453457 2 C px
268 -5.355073 11 N py 72 -4.927701 3 C s
Vector 133 Occ=0.000000D+00 E= 2.934515D-01
MO Center= -2.4D-01, -1.2D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 11.116187 3 C px 15 8.769066 1 C px
131 8.273324 5 C px 353 -8.248509 14 N s
102 -6.296132 4 C px 178 5.853394 7 H s
295 5.625428 12 N s 44 -5.285522 2 C px
266 4.704693 11 N s 160 -4.664422 6 C px
Vector 134 Occ=0.000000D+00 E= 2.957484D-01
MO Center= -3.8D-01, -6.7D-01, -3.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.329168 5 C px 266 8.486059 11 N s
188 -7.066321 8 H s 295 -6.894359 12 N s
73 6.743385 3 C px 102 -6.460214 4 C px
132 -5.998313 5 C py 45 5.508256 2 C py
208 -5.503914 9 N s 46 5.423300 2 C pz
Vector 135 Occ=0.000000D+00 E= 2.976840D-01
MO Center= -8.6D-01, -8.6D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.445272 1 C py 208 -15.142795 9 N s
101 14.856140 4 C s 15 10.869223 1 C px
160 -10.817688 6 C px 295 10.184420 12 N s
43 -7.911545 2 C s 131 7.707245 5 C px
237 -6.278387 10 C s 162 5.853491 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.023011D-01
MO Center= 5.8D-01, -5.9D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.906958 14 N s 15 -7.835304 1 C px
160 5.958334 6 C px 355 -5.223418 14 N py
412 -5.085479 18 O s 44 5.025410 2 C px
266 4.907901 11 N s 354 -3.842110 14 N px
10 3.723186 1 C s 178 3.227277 7 H s
Vector 137 Occ=0.000000D+00 E= 3.126690D-01
MO Center= 9.8D-01, 7.3D-01, 4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.328467 9 N s 266 -10.591682 11 N s
353 7.243710 14 N s 237 -6.132756 10 C s
269 4.772483 11 N pz 101 3.970763 4 C s
412 -3.591769 18 O s 268 3.432209 11 N py
74 2.952868 3 C py 267 2.680555 11 N px
Vector 138 Occ=0.000000D+00 E= 3.135648D-01
MO Center= -5.7D-01, 7.7D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.741172 9 N s 266 -15.256909 11 N s
295 11.665030 12 N s 15 8.845155 1 C px
237 -7.395562 10 C s 44 -6.593351 2 C px
296 6.183047 12 N px 73 5.926117 3 C px
161 5.198676 6 C py 211 5.168017 9 N pz
Vector 139 Occ=0.000000D+00 E= 3.152878D-01
MO Center= -3.6D-01, -5.6D-01, 4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.863599 1 C py 208 -13.571309 9 N s
101 12.152001 4 C s 160 -9.921315 6 C px
15 9.120780 1 C px 43 -8.737949 2 C s
296 8.460832 12 N px 74 7.980591 3 C py
353 7.824361 14 N s 295 7.627507 12 N s
Vector 140 Occ=0.000000D+00 E= 3.177351D-01
MO Center= 4.4D-01, -1.3D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.587954 11 N s 210 -8.202519 9 N py
161 -7.622498 6 C py 354 6.271898 14 N px
101 -5.722995 4 C s 132 4.312939 5 C py
45 3.985583 2 C py 324 3.957630 13 O s
160 -3.806840 6 C px 73 -3.731036 3 C px
Vector 141 Occ=0.000000D+00 E= 3.212451D-01
MO Center= 4.9D-02, 3.3D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.984746 9 N s 266 -13.051612 11 N s
44 9.828484 2 C px 15 -9.032141 1 C px
17 -8.780464 1 C pz 269 7.460565 11 N pz
45 -7.093030 2 C py 295 7.114143 12 N s
160 6.663881 6 C px 161 -6.483973 6 C py
Vector 142 Occ=0.000000D+00 E= 3.254137D-01
MO Center= 4.7D-01, 8.3D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 36.690421 11 N s 208 -18.511351 9 N s
211 -12.054772 9 N pz 101 -9.370299 4 C s
161 -9.119801 6 C py 269 -8.474510 11 N pz
268 -8.381516 11 N py 103 -5.955496 4 C py
14 -5.155060 1 C s 297 -4.871170 12 N py
Vector 143 Occ=0.000000D+00 E= 3.331482D-01
MO Center= 8.1D-02, 1.4D+00, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.599809 11 N s 101 -7.647681 4 C s
211 -7.331730 9 N pz 237 -7.188270 10 C s
295 7.200888 12 N s 16 -5.892301 1 C py
17 4.072677 1 C pz 131 -4.086947 5 C px
132 -3.760312 5 C py 160 3.728478 6 C px
Vector 144 Occ=0.000000D+00 E= 3.357763D-01
MO Center= -5.3D-01, 1.2D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.010036 9 N py 237 -13.138253 10 C s
101 11.373862 4 C s 266 -9.756096 11 N s
160 -8.732332 6 C px 353 8.708835 14 N s
45 7.697174 2 C py 44 7.657592 2 C px
10 7.367912 1 C s 16 7.375325 1 C py
Vector 145 Occ=0.000000D+00 E= 3.397742D-01
MO Center= -4.4D-01, -6.8D-01, -8.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.152174 11 N s 74 6.585982 3 C py
295 -5.952021 12 N s 160 -5.276020 6 C px
15 4.758450 1 C px 441 4.525448 19 O s
353 -4.388808 14 N s 103 -4.180162 4 C py
268 -4.056096 11 N py 355 -4.042581 14 N py
Vector 146 Occ=0.000000D+00 E= 3.476822D-01
MO Center= 3.5D-01, -1.9D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 39.380045 11 N s 16 -36.346003 1 C py
101 -35.726929 4 C s 160 13.786129 6 C px
159 10.733297 6 C s 14 -10.543683 1 C s
237 10.523097 10 C s 43 10.140655 2 C s
132 -9.404783 5 C py 211 -9.116064 9 N pz
Vector 147 Occ=0.000000D+00 E= 3.490490D-01
MO Center= 3.1D-01, -4.0D-01, -5.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.382030 11 N s 237 -11.513950 10 C s
208 -9.440429 9 N s 353 9.468426 14 N s
15 -8.593860 1 C px 441 -8.330315 19 O s
355 7.911724 14 N py 160 7.053248 6 C px
354 -6.711597 14 N px 324 6.073388 13 O s
Vector 148 Occ=0.000000D+00 E= 3.563415D-01
MO Center= 6.9D-01, -3.5D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.395043 6 C px 16 -11.397951 1 C py
15 -6.793846 1 C px 101 -6.634630 4 C s
355 5.834987 14 N py 43 5.709724 2 C s
208 5.419110 9 N s 103 -5.340025 4 C py
131 -5.255519 5 C px 324 -5.161426 13 O s
Vector 149 Occ=0.000000D+00 E= 3.604995D-01
MO Center= -1.3D+00, -9.3D-02, -3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.061071 11 N s 16 16.318727 1 C py
44 15.973746 2 C px 208 -14.819178 9 N s
353 12.266097 14 N s 45 -11.649348 2 C py
159 -10.425476 6 C s 15 -9.277779 1 C px
74 6.571903 3 C py 211 -5.960489 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.632339D-01
MO Center= 2.7D-01, 8.5D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.040909 11 N s 208 -18.241368 9 N s
211 -13.851233 9 N pz 101 -12.872135 4 C s
295 11.743419 12 N s 268 -9.729669 11 N py
16 -8.431963 1 C py 160 -8.430797 6 C px
45 -7.807105 2 C py 14 -7.461847 1 C s
Vector 151 Occ=0.000000D+00 E= 3.692259D-01
MO Center= -9.6D-02, 4.8D-01, 3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.345480 10 C s 208 10.268487 9 N s
16 -10.113504 1 C py 160 8.497016 6 C px
101 -7.536961 4 C s 266 -7.004286 11 N s
353 -6.802462 14 N s 210 6.562486 9 N py
268 -5.705133 11 N py 45 -5.438845 2 C py
Vector 152 Occ=0.000000D+00 E= 3.700502D-01
MO Center= 3.9D-01, 9.1D-02, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.271299 1 C py 266 -16.206332 11 N s
103 15.549678 4 C py 101 13.218188 4 C s
161 12.592870 6 C py 45 10.746025 2 C py
295 -10.675302 12 N s 297 -10.085814 12 N py
538 8.349302 23 O s 74 -7.216245 3 C py
Vector 153 Occ=0.000000D+00 E= 3.777019D-01
MO Center= -3.3D-01, -4.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.273681 2 C py 295 -11.173950 12 N s
103 10.327785 4 C py 208 -8.776623 9 N s
16 8.407621 1 C py 74 -7.625184 3 C py
44 -7.247717 2 C px 17 6.781459 1 C pz
355 -5.795280 14 N py 567 5.708976 24 O s
Vector 154 Occ=0.000000D+00 E= 3.840207D-01
MO Center= 6.8D-02, 9.2D-01, 6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 30.747551 1 C py 101 30.218650 4 C s
208 -26.561723 9 N s 266 -24.073557 11 N s
103 14.108615 4 C py 45 11.788378 2 C py
237 -10.758633 10 C s 72 10.673659 3 C s
14 9.714851 1 C s 161 9.416285 6 C py
Vector 155 Occ=0.000000D+00 E= 3.882536D-01
MO Center= 1.6D-01, 7.2D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 48.301696 11 N s 101 -39.036392 4 C s
16 -34.345909 1 C py 237 18.883308 10 C s
211 -16.327971 9 N pz 208 -14.197688 9 N s
132 -13.921228 5 C py 268 -13.125510 11 N py
44 -12.648398 2 C px 14 -12.546676 1 C s
Vector 156 Occ=0.000000D+00 E= 3.937891D-01
MO Center= -7.0D-01, -2.2D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.638886 1 C py 101 25.726324 4 C s
295 25.623183 12 N s 160 -19.715059 6 C px
43 -13.530150 2 C s 353 12.306706 14 N s
208 -11.575349 9 N s 567 -11.493121 24 O s
15 11.109148 1 C px 132 10.105670 5 C py
Vector 157 Occ=0.000000D+00 E= 4.025969D-01
MO Center= 5.1D-01, 5.7D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.721967 1 C py 208 -21.391210 9 N s
353 -15.813206 14 N s 101 12.967005 4 C s
470 -10.862695 20 O s 15 10.592906 1 C px
160 -10.274173 6 C px 266 8.549903 11 N s
268 -8.388585 11 N py 17 6.903798 1 C pz
Vector 158 Occ=0.000000D+00 E= 4.082733D-01
MO Center= 4.0D-01, 7.0D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.719916 14 N s 208 -24.124694 9 N s
16 17.302510 1 C py 266 12.474886 11 N s
44 12.208222 2 C px 17 11.076885 1 C pz
101 10.755427 4 C s 441 -10.181952 19 O s
160 -9.445396 6 C px 211 -8.720409 9 N pz
Vector 159 Occ=0.000000D+00 E= 4.146326D-01
MO Center= -5.1D-01, 5.8D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.183818 12 N s 160 17.843894 6 C px
44 17.194306 2 C px 15 -16.130300 1 C px
208 14.948949 9 N s 296 -11.610071 12 N px
101 -11.223185 4 C s 567 -11.139997 24 O s
16 -9.999976 1 C py 353 -9.703495 14 N s
Vector 160 Occ=0.000000D+00 E= 4.169424D-01
MO Center= 6.1D-01, 2.3D-01, -2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.870142 9 N s 353 24.365898 14 N s
16 -17.451504 1 C py 266 -13.191333 11 N s
101 -11.999553 4 C s 237 11.651173 10 C s
295 10.024581 12 N s 269 9.462163 11 N pz
412 -9.376008 18 O s 441 -7.866011 19 O s
Vector 161 Occ=0.000000D+00 E= 4.277836D-01
MO Center= -3.1D-01, 1.6D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.806104 11 N s 101 -14.995080 4 C s
16 -13.172165 1 C py 211 -12.470749 9 N pz
353 -11.717700 14 N s 295 10.333248 12 N s
160 10.053890 6 C px 210 9.610069 9 N py
567 -8.932392 24 O s 17 8.410289 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.383358D-01
MO Center= -3.7D-01, 1.3D-02, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.803442 6 C px 15 -9.267616 1 C px
44 8.497579 2 C px 266 -8.471503 11 N s
237 8.364835 10 C s 162 -6.898782 6 C pz
17 6.796112 1 C pz 68 -5.896466 3 C s
356 5.415353 14 N pz 210 -5.106315 9 N py
Vector 163 Occ=0.000000D+00 E= 4.447505D-01
MO Center= 6.5D-02, -2.5D-02, -8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.266837 11 N s 101 -12.563187 4 C s
16 -12.150062 1 C py 470 9.574922 20 O s
499 -9.212969 21 O s 74 -8.243728 3 C py
39 7.412727 2 C s 155 7.381444 6 C s
237 -6.914983 10 C s 17 -6.530492 1 C pz
Vector 164 Occ=0.000000D+00 E= 4.479064D-01
MO Center= 1.3D-04, 1.2D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.652693 11 N s 470 -15.349122 20 O s
44 -14.034399 2 C px 101 -12.495491 4 C s
160 -10.357923 6 C px 17 -9.231066 1 C pz
46 9.031758 2 C pz 15 8.838865 1 C px
74 -8.696322 3 C py 353 8.209738 14 N s
Vector 165 Occ=0.000000D+00 E= 4.594614D-01
MO Center= -2.5D-01, -5.1D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.780887 1 C py 101 14.825432 4 C s
208 -13.437543 9 N s 441 7.365675 19 O s
237 -6.991003 10 C s 538 -6.931834 23 O s
74 5.288915 3 C py 72 5.241613 3 C s
324 -4.761499 13 O s 355 -4.347971 14 N py
Vector 166 Occ=0.000000D+00 E= 4.643252D-01
MO Center= 5.8D-02, -6.5D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.774561 12 N s 266 12.708608 11 N s
441 -11.712830 19 O s 353 10.831378 14 N s
538 -9.332853 23 O s 10 -8.628093 1 C s
68 -7.925938 3 C s 499 -7.818942 21 O s
355 7.675552 14 N py 237 -7.444657 10 C s
Vector 167 Occ=0.000000D+00 E= 4.665788D-01
MO Center= -1.0D+00, -1.9D-01, 8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 14.562885 23 O s 295 -11.049582 12 N s
567 -8.118223 24 O s 160 -7.979070 6 C px
44 -7.763975 2 C px 45 7.394519 2 C py
297 -6.906509 12 N py 298 -6.892492 12 N pz
15 6.794019 1 C px 208 -5.878197 9 N s
Vector 168 Occ=0.000000D+00 E= 4.762773D-01
MO Center= -1.2D-01, 2.1D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.422400 9 N py 538 13.882277 23 O s
353 10.659337 14 N s 16 9.425643 1 C py
101 8.773295 4 C s 297 -8.542424 12 N py
160 -7.901051 6 C px 268 -7.630526 11 N py
567 -7.618811 24 O s 97 7.412555 4 C s
Vector 169 Occ=0.000000D+00 E= 4.787788D-01
MO Center= -2.0D-01, -7.1D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.332023 19 O s 295 12.446416 12 N s
567 -12.379208 24 O s 44 10.369682 2 C px
353 -8.399621 14 N s 68 -8.134449 3 C s
297 -7.660955 12 N py 16 7.485018 1 C py
412 -7.392497 18 O s 355 -6.498615 14 N py
Vector 170 Occ=0.000000D+00 E= 4.828552D-01
MO Center= 4.9D-01, -2.0D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.639745 11 N s 412 -16.101895 18 O s
160 -13.545764 6 C px 470 -11.316585 20 O s
441 10.761893 19 O s 353 10.412342 14 N s
208 -10.325607 9 N s 15 10.243611 1 C px
355 -9.492341 14 N py 354 9.020367 14 N px
Vector 171 Occ=0.000000D+00 E= 4.939995D-01
MO Center= -2.7D-01, 6.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.833221 11 N s 16 -23.204075 1 C py
101 -21.932004 4 C s 499 -17.320941 21 O s
268 11.913369 11 N py 470 10.424082 20 O s
237 9.345462 10 C s 210 -9.188576 9 N py
538 9.089197 23 O s 155 -8.458889 6 C s
Vector 172 Occ=0.000000D+00 E= 5.012684D-01
MO Center= -4.9D-01, 1.1D-01, -7.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 12.634925 24 O s 295 -10.570019 12 N s
499 -10.045046 21 O s 237 8.234079 10 C s
44 -8.091829 2 C px 266 8.087555 11 N s
101 -7.569212 4 C s 470 7.271147 20 O s
16 -7.076742 1 C py 10 6.734002 1 C s
center of mass
--------------
x = -0.06080574 y = -0.02988595 z = 0.03005451
moments of inertia (a.u.)
------------------
4061.309815748642 -149.842361197266 556.560951971643
-149.842361197266 3678.405145641879 -529.327391068196
556.560951971643 -529.327391068196 6152.022359689666
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.216661 4.694618 4.694618 -9.605897
1 0 1 0 -2.205108 1.696083 1.696083 -5.597273
1 0 0 1 -1.563898 -0.267572 -0.267572 -1.028753
2 2 0 0 -88.872359 -775.811430 -775.811430 1462.750501
2 1 1 0 -5.204954 -36.267256 -36.267256 67.329558
2 1 0 1 0.804477 140.071759 140.071759 -279.339040
2 0 2 0 -67.693621 -900.057954 -900.057954 1732.422287
2 0 1 1 -3.797907 -128.866517 -128.866517 253.935127
2 0 0 2 -79.412061 -244.895942 -244.895942 410.379823
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.141891 0.122189 -0.340291 -0.000595 0.000063 -0.000504
2 C -2.410832 -1.127103 0.218158 0.000517 0.000133 0.000134
3 C -2.677580 -3.721234 0.084281 -0.000223 0.000346 0.000051
4 C -0.597424 -5.205338 -0.538284 0.000090 -0.000664 0.000176
5 C 1.697798 -4.052024 -1.097598 0.000422 0.000445 -0.000057
6 C 1.866954 -1.444082 -1.040530 0.000342 -0.000086 0.000137
7 H -4.480730 -4.586630 0.477672 -0.000163 -0.000104 -0.000084
8 H 3.353598 -5.142671 -1.586228 0.000017 -0.000051 -0.000121
9 N 0.144936 2.772699 -0.199378 0.000228 -0.000539 0.000019
10 C -0.786995 4.531259 -2.107803 0.000744 0.001105 -0.000125
11 N 0.912765 3.759780 2.096947 -0.000167 -0.000307 0.000239
12 N -4.696578 0.300638 0.982997 0.000155 -0.000078 0.000083
13 O -0.939769 -7.738578 -0.584963 -0.000067 0.000401 0.000038
14 N 4.332401 -0.359672 -1.784406 -0.000735 0.000460 -0.000218
15 H -2.414700 5.577766 -1.409020 -0.000394 -0.000307 -0.000104
16 H -1.326881 3.413569 -3.742738 -0.000533 -0.000188 0.000270
17 H 0.706401 5.833571 -2.645960 0.000140 -0.000270 -0.000007
18 O 6.217579 -1.499584 -1.092706 0.000375 -0.000370 0.000159
19 O 4.310433 1.542495 -3.090632 -0.000105 -0.000290 0.000194
20 O 1.580905 2.240892 3.710815 -0.000108 0.000221 -0.000227
21 O 0.892706 6.056963 2.278005 -0.000015 0.000113 0.000038
22 H 0.609459 -8.597833 -0.999325 -0.000007 -0.000018 -0.000024
23 O -4.407784 2.230411 2.210942 0.000074 0.000055 0.000094
24 O -6.730054 -0.586496 0.335556 0.000010 -0.000072 -0.000159
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.02 |
----------------------------------------
| WALL | 0.04 | 64.77 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -1015.93173391 -2.0D-05 0.00054 0.00014 0.02373 0.09486 8564.0
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 1.40214 -0.00048
2 Stretch 1 6 1.39797 0.00011
3 Stretch 1 9 1.41275 -0.00018
4 Stretch 2 3 1.38181 -0.00010
5 Stretch 2 12 1.48246 -0.00023
6 Stretch 3 4 1.39177 0.00017
7 Stretch 3 7 1.07867 0.00017
8 Stretch 4 5 1.39114 0.00022
9 Stretch 4 13 1.35294 -0.00037
10 Stretch 5 6 1.38329 -0.00025
11 Stretch 5 8 1.08060 0.00007
12 Stretch 6 14 1.47864 -0.00053
13 Stretch 9 10 1.45914 0.00021
14 Stretch 9 11 1.38367 -0.00003
15 Stretch 10 15 1.08873 0.00012
16 Stretch 10 16 1.08626 0.00003
17 Stretch 10 17 1.08654 -0.00006
18 Stretch 11 20 1.22491 -0.00033
19 Stretch 11 21 1.21943 0.00012
20 Stretch 12 23 1.22001 0.00011
21 Stretch 12 24 1.22298 0.00006
22 Stretch 13 22 0.96277 0.00000
23 Stretch 14 18 1.22190 0.00054
24 Stretch 14 19 1.22112 -0.00035
25 Bend 1 2 3 123.02958 0.00016
26 Bend 1 2 12 121.05972 -0.00009
27 Bend 1 6 5 123.23545 0.00008
28 Bend 1 6 14 120.75795 -0.00002
29 Bend 1 9 10 124.07914 0.00008
30 Bend 1 9 11 116.91651 -0.00001
31 Bend 2 1 6 115.30763 0.00011
32 Bend 2 1 9 123.29690 -0.00010
33 Bend 2 3 4 119.46744 -0.00006
34 Bend 2 3 7 120.14815 0.00005
35 Bend 2 12 23 118.02127 0.00000
36 Bend 2 12 24 116.47384 -0.00008
37 Bend 3 2 12 115.90968 -0.00007
38 Bend 3 4 5 119.56022 -0.00014
39 Bend 3 4 13 117.22758 -0.00003
40 Bend 4 3 7 120.38171 0.00001
41 Bend 4 5 6 119.31019 -0.00015
42 Bend 4 5 8 121.63708 0.00006
43 Bend 4 13 22 110.98274 0.00002
44 Bend 5 4 13 123.20986 0.00017
45 Bend 5 6 14 116.00610 -0.00006
46 Bend 6 1 9 121.39368 -0.00001
47 Bend 6 5 8 119.05194 0.00009
48 Bend 6 14 18 116.68127 -0.00005
49 Bend 6 14 19 117.52923 -0.00004
50 Bend 9 10 15 110.89888 -0.00001
51 Bend 9 10 16 107.03061 -0.00015
52 Bend 9 10 17 109.88269 -0.00005
53 Bend 9 11 20 116.70230 -0.00001
54 Bend 9 11 21 116.28059 0.00002
55 Bend 10 9 11 117.79542 -0.00007
56 Bend 15 10 16 109.83993 -0.00016
57 Bend 15 10 17 109.98794 0.00020
58 Bend 16 10 17 109.14084 0.00016
59 Bend 18 14 19 125.75195 0.00009
60 Bend 20 11 21 127.00324 -0.00001
61 Bend 23 12 24 125.50167 0.00008
62 Torsion 1 2 3 4 2.48707 0.00004
63 Torsion 1 2 3 7 -178.10774 0.00005
64 Torsion 1 2 12 23 -33.29969 -0.00003
65 Torsion 1 2 12 24 147.31655 -0.00006
66 Torsion 1 6 5 4 2.76666 -0.00002
67 Torsion 1 6 5 8 -177.55072 -0.00004
68 Torsion 1 6 14 18 141.92880 0.00004
69 Torsion 1 6 14 19 -40.17048 0.00000
70 Torsion 1 9 10 15 107.91694 -0.00013
71 Torsion 1 9 10 16 -11.87945 0.00016
72 Torsion 1 9 10 17 -130.26788 0.00008
73 Torsion 1 9 11 20 8.85890 0.00001
74 Torsion 1 9 11 21 -172.39972 0.00003
75 Torsion 2 1 6 5 -2.38538 0.00003
76 Torsion 2 1 6 14 177.34615 0.00001
77 Torsion 2 1 9 10 -77.44791 -0.00002
78 Torsion 2 1 9 11 89.67980 -0.00007
79 Torsion 2 3 4 5 -2.10203 -0.00002
80 Torsion 2 3 4 13 178.43639 0.00001
81 Torsion 3 2 1 6 -0.27731 -0.00005
82 Torsion 3 2 1 9 -179.79642 0.00000
83 Torsion 3 2 12 23 147.05743 -0.00002
84 Torsion 3 2 12 24 -32.32632 -0.00005
85 Torsion 3 4 5 6 -0.41441 0.00001
86 Torsion 3 4 5 8 179.91147 0.00003
87 Torsion 3 4 13 22 -178.82366 -0.00003
88 Torsion 4 3 2 12 -177.87783 0.00003
89 Torsion 4 5 6 14 -176.97664 0.00000
90 Torsion 5 4 3 7 178.49420 -0.00003
91 Torsion 5 4 13 22 1.73610 0.00000
92 Torsion 5 6 1 9 177.14374 -0.00002
93 Torsion 5 6 14 18 -38.32105 0.00003
94 Torsion 5 6 14 19 139.57967 -0.00001
95 Torsion 6 1 2 12 -179.89416 -0.00003
96 Torsion 6 1 9 10 103.06138 0.00004
97 Torsion 6 1 9 11 -89.81090 -0.00002
98 Torsion 6 5 4 13 179.01337 -0.00002
99 Torsion 7 3 2 12 1.52737 0.00003
100 Torsion 7 3 4 13 -0.96739 0.00000
101 Torsion 8 5 4 13 -0.66075 0.00000
102 Torsion 8 5 6 14 2.70597 -0.00002
103 Torsion 9 1 2 12 0.58673 0.00002
104 Torsion 9 1 6 14 -3.12473 -0.00004
105 Torsion 10 9 11 20 176.81936 -0.00002
106 Torsion 10 9 11 21 -4.43927 0.00000
107 Torsion 11 9 10 15 -59.10642 -0.00009
108 Torsion 11 9 10 16 -178.90281 0.00021
109 Torsion 11 9 10 17 62.70876 0.00012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.31776E-07
Largest S eigenvalue : 5.98247E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.32D-07 5.34D-07 5.59D-07 2.06D-06 4.21D-06 5.98D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 8293.9
Time prior to 1st pass: 8293.9
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9316691290 -2.44D+03 7.53D-05 5.20D-04 8319.1
d= 0,ls=0.0,diis 2 -1015.9317296775 -6.05D-05 3.97D-05 1.33D-04 8340.7
d= 0,ls=0.0,diis 3 -1015.9316776044 5.21D-05 2.82D-05 6.84D-04 8362.3
d= 0,ls=0.0,diis 4 -1015.9317424545 -6.49D-05 2.64D-06 1.90D-06 8384.0
d= 0,ls=0.0,diis 5 -1015.9317425368 -8.23D-08 1.43D-06 1.07D-06 8405.6
Total DFT energy = -1015.931742536811
One electron energy = -4216.989489106948
Coulomb energy = 1904.512708335419
Exchange-Corr. energy = -127.865809461212
Nuclear repulsion energy = 1424.410847695929
Numeric. integr. density = 131.999955905619
Total iterative time = 111.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023648D+01
MO Center= -4.2D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565249 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273859D+00
MO Center= 1.7D+00, 1.2D-03, -7.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.354082 14 N s 404 0.240892 18 O s
433 0.241621 19 O s 287 0.157127 12 N s
349 0.157005 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273321D+00
MO Center= -1.8D+00, 2.4D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.354438 12 N s 530 0.243422 23 O s
559 0.240027 24 O s 345 -0.159592 14 N s
291 0.155284 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262329D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400990 11 N s 491 0.249937 21 O s
462 0.239883 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130199D+00
MO Center= -3.4D-01, -3.9D+00, -3.4D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505033 13 O s 320 0.349390 13 O s
312 -0.171469 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101390D+00
MO Center= 2.4D+00, -5.5D-02, -9.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.351195 18 O s 433 -0.351113 19 O s
408 0.241246 18 O s 437 -0.241102 19 O s
347 -0.156383 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100608D+00
MO Center= -2.6D+00, 3.1D-01, 5.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.351650 24 O s 530 -0.349091 23 O s
534 -0.245230 23 O s 563 0.243815 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080706D+00
MO Center= 5.8D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350657 21 O s 462 -0.347459 20 O s
466 -0.256582 20 O s 495 0.253756 21 O s
260 0.202962 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015703D+00
MO Center= 9.3D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401457 9 N s 204 0.244369 9 N s
6 0.179364 1 C s
Vector 27 Occ=2.000000D+00 E=-9.414798D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220151 6 C s 35 0.214113 2 C s
122 0.184471 5 C s 64 0.180096 3 C s
200 -0.156356 9 N s
Vector 28 Occ=2.000000D+00 E=-8.769172D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262457 2 C s 151 -0.256447 6 C s
64 0.163595 3 C s 353 0.163680 14 N s
295 -0.161803 12 N s 122 -0.156999 5 C s
Vector 29 Occ=2.000000D+00 E=-8.348944D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278828 4 C s 6 -0.179036 1 C s
64 0.171594 3 C s 122 0.171313 5 C s
Vector 30 Occ=2.000000D+00 E=-7.736298D-01
MO Center= -1.7D-03, 9.5D-01, -3.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.193339 11 N s 229 -0.183451 10 C s
6 -0.181928 1 C s
Vector 31 Occ=2.000000D+00 E=-7.704293D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.318077 10 C s 6 -0.184092 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563386D-01
MO Center= 4.0D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281125 5 C s 64 -0.260788 3 C s
345 -0.160322 14 N s
Vector 33 Occ=2.000000D+00 E=-6.991087D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.218020 4 C s 318 0.157710 13 O py
Vector 34 Occ=2.000000D+00 E=-6.492053D-01
MO Center= -2.3D-01, -6.2D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.144342 1 C py 287 -0.143225 12 N s
151 -0.136277 6 C s
Vector 35 Occ=2.000000D+00 E=-6.392058D-01
MO Center= 1.9D-01, -2.6D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219636 14 N s 408 -0.171316 18 O s
404 -0.166663 18 O s 437 -0.165484 19 O s
433 -0.160196 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186269D-01
MO Center= 5.2D-02, -9.4D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.155048 19 O s
Vector 37 Occ=2.000000D+00 E=-5.975114D-01
MO Center= -3.7D-01, -3.7D-01, -7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.217360 9 N s 534 -0.173103 23 O s
266 -0.156394 11 N s 530 -0.150707 23 O s
Vector 38 Occ=2.000000D+00 E=-5.866961D-01
MO Center= 5.7D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.294422 9 N s 466 -0.258519 20 O s
462 -0.238416 20 O s 258 0.233371 11 N s
495 -0.227624 21 O s 491 -0.204409 21 O s
266 -0.190677 11 N s 262 0.155740 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802374D-01
MO Center= 3.7D-02, -5.3D-03, -4.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.210878 9 N s 353 0.160234 14 N s
290 0.153597 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.730962D-01
MO Center= -7.1D-01, -3.3D-01, 2.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.198710 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.667780D-01
MO Center= 1.6D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271169 11 N px 255 0.178769 11 N px
263 0.165540 11 N px
Vector 42 Occ=2.000000D+00 E=-5.637274D-01
MO Center= 1.6D+00, -1.2D-01, -6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241861 14 N pz 435 0.166667 19 O py
437 0.161497 19 O s 344 0.159147 14 N pz
408 -0.158919 18 O s
Vector 43 Occ=2.000000D+00 E=-5.583417D-01
MO Center= -1.9D+00, -6.7D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238543 24 O s 559 0.200890 24 O s
288 0.178471 12 N px 560 -0.171979 24 O px
Vector 44 Occ=2.000000D+00 E=-5.546877D-01
MO Center= -5.5D-02, 1.6D+00, 2.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178695 21 O s 491 0.150168 21 O s
Vector 45 Occ=2.000000D+00 E=-5.491411D-01
MO Center= 9.8D-01, -8.0D-02, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202569 14 N py 437 -0.190384 19 O s
408 0.163211 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311234D-01
MO Center= 6.7D-02, -3.8D-01, 5.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.156394 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158658D-01
MO Center= -2.4D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.170291 20 O s 495 -0.166637 21 O s
260 0.156546 11 N py
Vector 48 Occ=2.000000D+00 E=-4.871159D-01
MO Center= -5.8D-01, -4.1D-01, -9.7D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155205 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804322D-01
MO Center= -3.2D-01, -2.4D+00, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.230591 13 O pz 101 -0.220771 4 C s
16 -0.211986 1 C py 323 0.200498 13 O pz
96 0.199358 4 C pz 266 0.194297 11 N s
315 0.157098 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.721077D-01
MO Center= -4.8D-02, -9.1D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.137503 10 C px 65 0.136024 3 C px
186 0.129166 8 H s
Vector 51 Occ=2.000000D+00 E=-4.574306D-01
MO Center= -3.2D-01, 1.1D+00, -7.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.197533 10 C px 370 -0.165473 15 H s
Vector 52 Occ=2.000000D+00 E=-4.447255D-01
MO Center= -3.0D-01, 1.8D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223322 10 C py 380 -0.216257 16 H s
266 0.183816 11 N s 227 0.159860 10 C py
235 0.151079 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360443D-01
MO Center= -4.0D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255083 13 O px 320 -0.220877 13 O s
321 0.200344 13 O px 313 0.178739 13 O px
94 -0.169465 4 C px 98 -0.161744 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148595D-01
MO Center= -2.0D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.253363 11 N s 319 -0.224068 13 O pz
101 -0.204369 4 C s 323 -0.199597 13 O pz
16 -0.185255 1 C py 9 0.159901 1 C pz
154 0.154846 6 C pz 315 -0.153004 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612399D-01
MO Center= -4.3D-02, -6.1D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.190438 18 O py 561 0.180507 24 O py
410 0.172750 18 O py 565 0.164471 24 O py
Vector 56 Occ=2.000000D+00 E=-3.567031D-01
MO Center= 2.1D+00, 1.8D-01, -9.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.318964 1 C py 436 0.244945 19 O pz
101 0.240103 4 C s 440 0.225876 19 O pz
407 -0.218516 18 O pz 160 -0.207162 6 C px
411 -0.194555 18 O pz 155 -0.170515 6 C s
432 0.169070 19 O pz 208 -0.159797 9 N s
Vector 57 Occ=2.000000D+00 E=-3.557970D-01
MO Center= -2.0D+00, 5.2D-01, 5.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.225384 23 O pz 531 -0.211841 23 O px
537 0.210055 23 O pz 535 -0.198934 23 O px
562 -0.160450 24 O pz 529 0.156191 23 O pz
39 0.154113 2 C s
Vector 58 Occ=2.000000D+00 E=-3.527819D-01
MO Center= -1.2D+00, 3.7D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.219535 12 N s 44 0.204891 2 C px
562 0.193885 24 O pz 16 0.181509 1 C py
434 0.182352 19 O px 566 0.179818 24 O pz
438 0.168813 19 O px 45 -0.166759 2 C py
531 -0.161080 23 O px 353 0.159411 14 N s
Vector 59 Occ=2.000000D+00 E=-3.501410D-01
MO Center= 8.9D-01, 2.2D-01, -5.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.227419 19 O px 438 0.212027 19 O px
160 -0.169965 6 C px 430 0.159284 19 O px
407 -0.154384 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.444066D-01
MO Center= 4.6D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.405369 9 N s 494 0.278945 21 O pz
498 0.253797 21 O pz 16 -0.227089 1 C py
465 0.211322 20 O pz 490 0.195619 21 O pz
101 -0.190787 4 C s 469 0.182963 20 O pz
461 0.151510 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362143D-01
MO Center= -2.9D-01, -6.2D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.212263 24 O py 565 0.191766 24 O py
406 -0.179998 18 O py 531 0.172333 23 O px
535 0.161202 23 O px 410 -0.159892 18 O py
434 0.154552 19 O px
Vector 62 Occ=2.000000D+00 E=-3.279056D-01
MO Center= 4.1D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.282958 20 O px 492 -0.282580 21 O px
467 0.256569 20 O px 496 -0.255747 21 O px
459 0.194782 20 O px 488 -0.194443 21 O px
101 -0.171893 4 C s 208 0.160475 9 N s
16 -0.155913 1 C py
Vector 63 Occ=2.000000D+00 E=-3.200600D-01
MO Center= -1.3D-02, -6.4D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.157948 11 N s 434 -0.156250 19 O px
38 -0.154218 2 C pz 125 0.151895 5 C pz
208 -0.152201 9 N s 438 -0.150355 19 O px
Vector 64 Occ=2.000000D+00 E=-3.177897D-01
MO Center= 3.6D-01, 7.7D-01, 9.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.238291 20 O py 468 0.212521 20 O py
494 -0.209820 21 O pz 10 0.198203 1 C s
266 -0.199108 11 N s 498 -0.197220 21 O pz
460 0.167343 20 O py 469 0.161052 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.976887D-01
MO Center= 9.7D-02, 1.2D+00, 4.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.308056 9 N px 205 0.302142 9 N px
197 0.207477 9 N px 11 -0.163835 1 C px
Vector 66 Occ=2.000000D+00 E=-2.917024D-01
MO Center= 2.9D-02, -3.6D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.176520 1 C pz 319 0.168657 13 O pz
323 0.161738 13 O pz 494 -0.157425 21 O pz
13 0.150056 1 C pz 498 -0.150761 21 O pz
Vector 67 Occ=0.000000D+00 E=-1.324823D-01
MO Center= -6.6D-01, -5.4D-01, -7.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.272857 1 C py 101 0.212823 4 C s
294 -0.205464 12 N pz 266 -0.201151 11 N s
129 -0.192113 5 C pz 71 0.184979 3 C pz
290 -0.182309 12 N pz 133 -0.167502 5 C pz
537 0.166037 23 O pz 162 0.161591 6 C pz
Vector 68 Occ=0.000000D+00 E=-1.252990D-01
MO Center= 4.8D-01, -7.9D-02, -3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.244399 1 C py 352 -0.232005 14 N pz
13 0.226173 1 C pz 101 0.226259 4 C s
348 -0.202079 14 N pz 266 -0.198462 11 N s
411 0.181549 18 O pz 294 -0.178668 12 N pz
210 0.170479 9 N py 440 0.169219 19 O pz
Vector 69 Occ=0.000000D+00 E=-6.559088D-02
MO Center= 4.9D-01, 1.4D+00, 8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.469848 14 N s 263 0.394058 11 N px
259 0.332735 11 N px 496 -0.240246 21 O px
467 -0.233569 20 O px 255 0.222932 11 N px
160 -0.217810 6 C px 492 -0.205332 21 O px
17 0.198664 1 C pz 463 -0.193011 20 O px
Vector 70 Occ=0.000000D+00 E=-6.079589D-02
MO Center= 1.5D-01, -6.1D-01, -8.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.370219 1 C py 100 -0.338424 4 C pz
17 -0.329987 1 C pz 160 -0.301765 6 C px
208 -0.255617 9 N s 266 0.255132 11 N s
96 -0.235621 4 C pz 162 0.233664 6 C pz
13 -0.231604 1 C pz 101 0.213805 4 C s
Vector 71 Occ=0.000000D+00 E=-5.584723D-02
MO Center= -4.7D-01, -8.1D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.497122 6 C pz 133 -0.456277 5 C pz
42 -0.336570 2 C pz 46 -0.313214 2 C pz
158 0.274547 6 C pz 353 0.269938 14 N s
129 -0.262430 5 C pz 75 0.230476 3 C pz
38 -0.219458 2 C pz 71 0.205054 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.068764D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.218375 8 H s 518 1.073106 22 H s
131 -0.876055 5 C px 101 -0.678037 4 C s
517 0.626538 22 H s 160 0.552164 6 C px
103 0.508539 4 C py 295 -0.481616 12 N s
44 -0.461513 2 C px 97 -0.423878 4 C s
Vector 73 Occ=0.000000D+00 E=-1.233117D-02
MO Center= -9.5D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.235910 10 C s 382 -2.225492 16 H s
208 -1.363388 9 N s 178 -1.296324 7 H s
233 1.117507 10 C s 73 -1.040393 3 C px
353 1.027419 14 N s 160 -0.856343 6 C px
44 0.833490 2 C px 392 -0.700307 17 H s
Vector 74 Occ=0.000000D+00 E= 2.372351D-03
MO Center= 6.3D-01, -1.9D+00, -8.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.513593 8 H s 131 -2.776537 5 C px
178 -2.524299 7 H s 73 -2.463826 3 C px
16 -2.290505 1 C py 101 -1.847264 4 C s
237 -1.643174 10 C s 208 1.613066 9 N s
15 -1.602896 1 C px 160 1.458794 6 C px
Vector 75 Occ=0.000000D+00 E= 5.828699D-03
MO Center= -2.3D+00, -1.9D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.004700 7 H s 73 2.823134 3 C px
44 -1.523492 2 C px 72 -1.528416 3 C s
15 1.465627 1 C px 101 -1.192745 4 C s
382 -1.100671 16 H s 353 1.076814 14 N s
131 1.056284 5 C px 160 -1.026700 6 C px
Vector 76 Occ=0.000000D+00 E= 1.100442D-02
MO Center= 3.0D-01, 3.2D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.803605 10 C s 188 3.359180 8 H s
160 2.789114 6 C px 131 -2.722912 5 C px
353 -1.668533 14 N s 392 -1.456020 17 H s
15 -1.428970 1 C px 372 -1.430936 15 H s
295 -1.403890 12 N s 103 -1.373514 4 C py
Vector 77 Occ=0.000000D+00 E= 2.719758D-02
MO Center= 1.9D-01, 7.7D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.149828 16 H s 295 2.727780 12 N s
208 -2.130259 9 N s 17 2.057516 1 C pz
392 -1.887417 17 H s 160 -1.600485 6 C px
46 -1.502073 2 C pz 211 -1.355924 9 N pz
269 -1.350291 11 N pz 372 -1.251883 15 H s
Vector 78 Occ=0.000000D+00 E= 3.311863D-02
MO Center= -3.1D-01, 2.7D-01, -9.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.390891 2 C px 160 2.954696 6 C px
295 2.724779 12 N s 392 2.440295 17 H s
353 -2.335818 14 N s 45 -1.938312 2 C py
372 -1.707718 15 H s 178 1.572731 7 H s
188 -1.550806 8 H s 15 -1.062901 1 C px
Vector 79 Occ=0.000000D+00 E= 3.786109D-02
MO Center= -6.3D-01, 1.9D-01, -5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.563377 15 H s 162 1.810002 6 C pz
16 1.760412 1 C py 133 -1.495013 5 C pz
101 1.479773 4 C s 392 -1.421186 17 H s
382 -1.345608 16 H s 295 -1.181480 12 N s
45 1.135667 2 C py 46 1.089792 2 C pz
Vector 80 Occ=0.000000D+00 E= 4.962054D-02
MO Center= -3.9D-01, 8.7D-02, -6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.015933 10 C s 103 3.698951 4 C py
44 -3.107381 2 C px 101 -2.700235 4 C s
132 -2.685060 5 C py 16 -2.254910 1 C py
15 2.105251 1 C px 188 -2.114966 8 H s
518 2.050561 22 H s 372 -1.998139 15 H s
Vector 81 Occ=0.000000D+00 E= 5.680636D-02
MO Center= 4.3D-01, -2.6D+00, -8.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.172881 6 C px 132 2.620347 5 C py
15 -2.442692 1 C px 518 2.425142 22 H s
103 2.309796 4 C py 372 2.150136 15 H s
44 1.989474 2 C px 392 -1.969201 17 H s
208 1.880288 9 N s 188 1.866620 8 H s
Vector 82 Occ=0.000000D+00 E= 6.055839D-02
MO Center= 2.6D-01, -5.4D-01, -9.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.141426 6 C px 16 -3.534842 1 C py
237 3.352742 10 C s 353 -3.207594 14 N s
188 -3.176368 8 H s 208 3.106021 9 N s
392 -2.470789 17 H s 15 -2.441977 1 C px
178 -2.177116 7 H s 43 2.080765 2 C s
Vector 83 Occ=0.000000D+00 E= 6.790774D-02
MO Center= -8.5D-01, -1.3D+00, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 3.846609 11 N s 295 3.730249 12 N s
16 -3.561759 1 C py 237 3.347982 10 C s
101 -3.150331 4 C s 44 3.037030 2 C px
103 -3.013409 4 C py 45 -2.477742 2 C py
46 -2.445281 2 C pz 162 -2.415601 6 C pz
Vector 84 Occ=0.000000D+00 E= 7.032820D-02
MO Center= -3.7D-02, -6.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.703873 1 C py 295 -2.773629 12 N s
372 -2.161297 15 H s 46 2.051014 2 C pz
162 1.889096 6 C pz 353 1.875454 14 N s
101 1.846882 4 C s 103 1.727929 4 C py
382 1.710526 16 H s 266 1.656359 11 N s
Vector 85 Occ=0.000000D+00 E= 7.497365D-02
MO Center= 1.8D-02, -1.1D+00, -8.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.787315 5 C py 188 3.236654 8 H s
295 -2.973032 12 N s 16 2.462736 1 C py
44 -2.359574 2 C px 392 2.363894 17 H s
101 2.297405 4 C s 382 -2.277816 16 H s
161 -2.230054 6 C py 266 -2.158630 11 N s
Vector 86 Occ=0.000000D+00 E= 8.207938D-02
MO Center= -7.8D-02, -5.2D-02, -5.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.792973 1 C py 160 -4.591957 6 C px
208 -3.465900 9 N s 101 3.222641 4 C s
73 -2.401890 3 C px 178 -2.331997 7 H s
132 2.244027 5 C py 103 2.226154 4 C py
353 2.054922 14 N s 382 1.907164 16 H s
Vector 87 Occ=0.000000D+00 E= 8.741703D-02
MO Center= 3.5D-02, -8.9D-01, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.675674 10 C s 16 -5.188174 1 C py
101 -4.240777 4 C s 208 -3.331091 9 N s
104 2.537617 4 C pz 266 2.408351 11 N s
239 -2.074805 10 C py 17 1.786203 1 C pz
178 -1.765914 7 H s 269 -1.718523 11 N pz
Vector 88 Occ=0.000000D+00 E= 8.949964D-02
MO Center= -8.8D-01, -1.2D+00, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.271481 14 N s 295 -4.570818 12 N s
237 4.366688 10 C s 160 -3.176602 6 C px
162 3.077249 6 C pz 567 2.969489 24 O s
131 2.941255 5 C px 208 -2.658713 9 N s
102 -2.494959 4 C px 133 -2.429327 5 C pz
Vector 89 Occ=0.000000D+00 E= 9.447742D-02
MO Center= 2.9D-01, -9.1D-01, -6.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.291373 1 C py 101 7.368265 4 C s
208 -6.841900 9 N s 188 -6.608952 8 H s
266 -6.529564 11 N s 103 6.049046 4 C py
353 -5.998321 14 N s 131 5.060127 5 C px
44 4.750083 2 C px 382 -3.602519 16 H s
Vector 90 Occ=0.000000D+00 E= 9.779807D-02
MO Center= -5.6D-01, -5.7D-01, -8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.835194 10 C s 15 -6.790426 1 C px
16 -5.981815 1 C py 131 -5.110030 5 C px
73 -5.034782 3 C px 160 4.770040 6 C px
101 -4.739686 4 C s 178 -4.676479 7 H s
74 -4.062950 3 C py 188 4.042496 8 H s
Vector 91 Occ=0.000000D+00 E= 1.035929D-01
MO Center= -5.7D-02, -1.2D+00, -6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.800202 5 C px 73 6.749013 3 C px
178 5.695172 7 H s 188 -5.148330 8 H s
102 -3.474523 4 C px 160 -3.413390 6 C px
74 3.123021 3 C py 15 2.732451 1 C px
237 2.652785 10 C s 353 2.455101 14 N s
Vector 92 Occ=0.000000D+00 E= 1.068598D-01
MO Center= 4.0D-01, -4.4D-02, -7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.108178 18 O s 295 4.317241 12 N s
353 -3.598410 14 N s 266 3.513538 11 N s
354 -2.697269 14 N px 470 -2.452959 20 O s
355 2.410101 14 N py 46 -2.122914 2 C pz
101 -1.948799 4 C s 268 -1.931377 11 N py
Vector 93 Occ=0.000000D+00 E= 1.108690D-01
MO Center= -9.7D-01, 1.5D-01, -6.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.570392 10 C s 16 6.378063 1 C py
101 5.616041 4 C s 266 -4.986392 11 N s
74 4.669917 3 C py 178 4.473080 7 H s
211 4.202080 9 N pz 73 3.781413 3 C px
103 -3.226472 4 C py 372 -3.021771 15 H s
Vector 94 Occ=0.000000D+00 E= 1.148721D-01
MO Center= -5.3D-01, -7.9D-01, -2.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.253048 10 C s 101 -6.671954 4 C s
131 -6.362717 5 C px 160 6.130556 6 C px
178 5.201244 7 H s 188 5.132056 8 H s
208 -5.155673 9 N s 266 4.973349 11 N s
14 -4.712440 1 C s 295 -3.558598 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168646D-01
MO Center= -2.4D-01, 4.3D-01, -5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.027777 10 C s 295 -4.222301 12 N s
382 -3.680247 16 H s 268 3.124928 11 N py
266 -2.952335 11 N s 103 2.834914 4 C py
17 2.814403 1 C pz 499 -2.790950 21 O s
211 2.755169 9 N pz 45 2.695414 2 C py
Vector 96 Occ=0.000000D+00 E= 1.242193D-01
MO Center= 5.3D-01, -5.0D-02, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.283713 11 N py 470 5.123782 20 O s
353 4.402007 14 N s 499 -3.780701 21 O s
101 3.635278 4 C s 15 3.530309 1 C px
16 3.523006 1 C py 160 -3.269598 6 C px
266 -2.709258 11 N s 237 -2.682794 10 C s
Vector 97 Occ=0.000000D+00 E= 1.292848D-01
MO Center= -3.8D-01, 1.1D+00, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.742229 9 N s 266 -7.779955 11 N s
17 -7.123522 1 C pz 382 -5.567818 16 H s
162 5.219887 6 C pz 46 5.015664 2 C pz
237 -4.678392 10 C s 372 4.551274 15 H s
16 -4.413285 1 C py 211 4.223934 9 N pz
Vector 98 Occ=0.000000D+00 E= 1.342617D-01
MO Center= 3.0D-02, 4.1D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.099638 1 C py 101 16.962167 4 C s
237 -8.599958 10 C s 160 -8.522474 6 C px
266 -8.144254 11 N s 208 -6.714238 9 N s
132 6.546011 5 C py 43 -5.100647 2 C s
74 4.918570 3 C py 295 4.941852 12 N s
Vector 99 Occ=0.000000D+00 E= 1.352857D-01
MO Center= -8.3D-01, -5.5D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.401991 2 C px 15 -6.453348 1 C px
101 6.383558 4 C s 16 6.049867 1 C py
567 -5.651997 24 O s 73 -5.444984 3 C px
132 5.435383 5 C py 266 -4.998285 11 N s
103 -4.802539 4 C py 45 -4.764202 2 C py
Vector 100 Occ=0.000000D+00 E= 1.364881D-01
MO Center= -4.4D-01, 5.1D-01, -6.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.052850 11 N s 16 -9.751096 1 C py
101 -9.571966 4 C s 208 -6.797963 9 N s
162 5.882222 6 C pz 382 4.774018 16 H s
237 4.482606 10 C s 17 -4.258666 1 C pz
133 -4.198424 5 C pz 46 4.034577 2 C pz
Vector 101 Occ=0.000000D+00 E= 1.462064D-01
MO Center= -6.6D-01, 7.8D-01, -1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.420682 1 C py 208 -11.534397 9 N s
101 10.307119 4 C s 160 -9.900340 6 C px
353 8.510353 14 N s 237 -8.422275 10 C s
15 5.897021 1 C px 74 5.454033 3 C py
43 -5.100238 2 C s 162 5.013578 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.479453D-01
MO Center= -3.1D-01, -2.4D-01, -8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.633949 1 C py 101 10.673298 4 C s
44 9.469882 2 C px 15 -8.243919 1 C px
132 7.462470 5 C py 237 -6.902707 10 C s
160 5.988934 6 C px 266 -5.908012 11 N s
102 5.857008 4 C px 159 -5.594956 6 C s
Vector 103 Occ=0.000000D+00 E= 1.548958D-01
MO Center= -2.7D-01, -4.7D-01, -8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.188067 1 C px 44 -4.885917 2 C px
131 4.699171 5 C px 160 -4.506472 6 C px
188 -4.480724 8 H s 567 4.125584 24 O s
353 3.632115 14 N s 296 3.589654 12 N px
46 -3.533507 2 C pz 295 -3.292675 12 N s
Vector 104 Occ=0.000000D+00 E= 1.557674D-01
MO Center= 4.4D-01, 3.1D-01, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.601780 14 N s 266 8.347063 11 N s
208 -8.208485 9 N s 237 -7.792403 10 C s
160 -6.075566 6 C px 499 -5.666499 21 O s
470 5.603464 20 O s 103 4.411280 4 C py
268 4.430608 11 N py 269 -4.386944 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.584446D-01
MO Center= 4.5D-01, 7.0D-01, -9.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.725712 2 C py 44 -6.336585 2 C px
441 -5.920973 19 O s 16 -5.284321 1 C py
295 -5.234112 12 N s 353 5.251932 14 N s
392 -5.088370 17 H s 74 -4.291529 3 C py
101 -4.308244 4 C s 132 -4.148292 5 C py
Vector 106 Occ=0.000000D+00 E= 1.657660D-01
MO Center= -2.9D-01, 3.3D-01, -1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.894467 1 C py 101 13.980327 4 C s
266 -9.990631 11 N s 295 -8.580342 12 N s
74 8.116023 3 C py 132 7.099535 5 C py
160 -6.627793 6 C px 237 -5.508024 10 C s
441 -4.785000 19 O s 103 -4.625250 4 C py
Vector 107 Occ=0.000000D+00 E= 1.721948D-01
MO Center= 7.6D-01, 1.8D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.155079 18 O s 208 -5.909180 9 N s
266 5.900843 11 N s 46 -5.753071 2 C pz
355 4.592170 14 N py 538 -4.284255 23 O s
103 -4.196495 4 C py 441 -4.099866 19 O s
353 -3.661098 14 N s 237 -3.625861 10 C s
Vector 108 Occ=0.000000D+00 E= 1.767195D-01
MO Center= -7.1D-01, -1.6D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.166326 6 C px 208 11.938106 9 N s
353 -10.020768 14 N s 266 -7.757276 11 N s
17 -6.061066 1 C pz 15 -5.149188 1 C px
211 4.381075 9 N pz 45 -3.973678 2 C py
412 3.914631 18 O s 268 3.807390 11 N py
Vector 109 Occ=0.000000D+00 E= 1.808464D-01
MO Center= -2.6D-01, -1.3D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.819381 12 N s 103 -9.783856 4 C py
44 9.396018 2 C px 266 9.115024 11 N s
45 -8.089559 2 C py 162 -7.203763 6 C pz
353 -6.964446 14 N s 17 6.466525 1 C pz
74 6.473341 3 C py 160 6.205829 6 C px
Vector 110 Occ=0.000000D+00 E= 1.828758D-01
MO Center= -4.6D-01, -4.4D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.025391 12 N s 16 14.733763 1 C py
44 13.065892 2 C px 101 13.115666 4 C s
266 -11.614372 11 N s 46 -8.793693 2 C pz
159 -7.351058 6 C s 237 -7.358016 10 C s
43 -7.069112 2 C s 538 -7.022838 23 O s
Vector 111 Occ=0.000000D+00 E= 1.858938D-01
MO Center= -3.1D-01, -8.3D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.589607 9 N s 17 -9.764572 1 C pz
15 -7.899034 1 C px 16 -7.630520 1 C py
162 7.218455 6 C pz 295 6.968123 12 N s
44 6.674144 2 C px 355 5.529191 14 N py
101 -5.433072 4 C s 46 5.374198 2 C pz
Vector 112 Occ=0.000000D+00 E= 1.863279D-01
MO Center= -1.1D-01, -7.8D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.552828 14 N s 160 -12.517541 6 C px
295 -9.104909 12 N s 44 -6.705768 2 C px
162 6.533042 6 C pz 161 -6.295609 6 C py
132 6.192179 5 C py 74 6.076861 3 C py
103 -5.394661 4 C py 15 5.326411 1 C px
Vector 113 Occ=0.000000D+00 E= 1.961374D-01
MO Center= -2.1D-01, 6.2D-01, -2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.046834 10 C s 266 14.191681 11 N s
101 -13.293037 4 C s 16 -12.483577 1 C py
208 -11.200300 9 N s 160 8.939003 6 C px
353 -7.549304 14 N s 162 -7.002774 6 C pz
132 -6.207877 5 C py 17 5.560030 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.087619D-01
MO Center= 1.1D+00, -1.4D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.757058 14 N s 16 -15.624374 1 C py
101 -14.824301 4 C s 266 11.804940 11 N s
160 -9.292412 6 C px 237 7.628555 10 C s
72 -6.991307 3 C s 412 -6.700854 18 O s
268 -6.583156 11 N py 132 -6.333200 5 C py
Vector 115 Occ=0.000000D+00 E= 2.096357D-01
MO Center= 1.0D-01, -1.3D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.776000 1 C py 101 11.389567 4 C s
208 -8.694359 9 N s 295 -8.055094 12 N s
237 -6.992734 10 C s 132 5.063127 5 C py
74 4.556058 3 C py 14 3.806167 1 C s
72 3.709851 3 C s 382 -3.615911 16 H s
Vector 116 Occ=0.000000D+00 E= 2.152607D-01
MO Center= -1.1D-01, -2.8D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.461176 1 C py 101 11.458798 4 C s
17 -8.928691 1 C pz 266 -7.508155 11 N s
44 7.155835 2 C px 295 6.819964 12 N s
162 5.652921 6 C pz 353 -5.408746 14 N s
132 5.337499 5 C py 46 4.628894 2 C pz
Vector 117 Occ=0.000000D+00 E= 2.194568D-01
MO Center= 4.8D-01, -6.7D-01, 3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.089111 2 C px 295 8.831346 12 N s
46 -6.425403 2 C pz 15 -6.181112 1 C px
17 5.940966 1 C pz 188 -5.509208 8 H s
45 -5.168042 2 C py 131 4.994206 5 C px
237 4.635736 10 C s 159 -4.192073 6 C s
Vector 118 Occ=0.000000D+00 E= 2.240696D-01
MO Center= -4.9D-02, -3.6D-01, -5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.683457 1 C py 101 10.884554 4 C s
44 7.759103 2 C px 353 6.270094 14 N s
237 -6.209895 10 C s 74 6.145203 3 C py
266 -5.935742 11 N s 295 5.112096 12 N s
208 -4.959006 9 N s 538 -4.817156 23 O s
Vector 119 Occ=0.000000D+00 E= 2.280226D-01
MO Center= -2.3D-01, -4.6D-01, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.275497 1 C py 15 -10.011866 1 C px
101 8.847210 4 C s 17 -8.705079 1 C pz
44 8.727045 2 C px 266 -8.358212 11 N s
160 7.621447 6 C px 46 6.505107 2 C pz
159 -6.181971 6 C s 178 5.490650 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315479D-01
MO Center= -3.3D-01, 6.1D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.585077 14 N s 17 -7.940229 1 C pz
160 -6.477440 6 C px 237 6.161198 10 C s
162 6.097417 6 C pz 295 5.468603 12 N s
266 -5.358656 11 N s 161 -5.095330 6 C py
470 -5.098591 20 O s 46 4.765689 2 C pz
Vector 121 Occ=0.000000D+00 E= 2.400575D-01
MO Center= -1.5D-01, 1.4D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.659366 6 C px 16 -12.751854 1 C py
101 -9.827382 4 C s 353 -9.353312 14 N s
15 -8.731851 1 C px 131 -6.877022 5 C px
43 6.434947 2 C s 161 4.406213 6 C py
132 -4.064382 5 C py 44 3.953595 2 C px
Vector 122 Occ=0.000000D+00 E= 2.431106D-01
MO Center= -6.9D-01, -1.3D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.676727 1 C py 45 10.529344 2 C py
237 -10.526811 10 C s 103 9.116373 4 C py
101 6.523148 4 C s 74 -5.825520 3 C py
297 -5.733760 12 N py 208 -4.839997 9 N s
132 4.412680 5 C py 538 3.744860 23 O s
Vector 123 Occ=0.000000D+00 E= 2.496740D-01
MO Center= -1.0D+00, 2.2D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.849593 1 C px 44 -8.455991 2 C px
101 -5.694921 4 C s 16 -5.288795 1 C py
296 5.185972 12 N px 73 4.911054 3 C px
266 4.431790 11 N s 160 -4.370346 6 C px
237 4.215436 10 C s 132 -4.124030 5 C py
Vector 124 Occ=0.000000D+00 E= 2.515806D-01
MO Center= -4.8D-01, -1.1D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.759131 10 C s 16 -10.473005 1 C py
17 10.284078 1 C pz 101 -9.838501 4 C s
162 -9.083250 6 C pz 295 -7.292777 12 N s
297 -6.721138 12 N py 44 -6.579682 2 C px
74 -6.041395 3 C py 131 -5.733070 5 C px
Vector 125 Occ=0.000000D+00 E= 2.584242D-01
MO Center= 4.4D-01, -6.7D-01, -7.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.198277 11 N s 16 -10.613408 1 C py
101 -10.315835 4 C s 132 -10.257974 5 C py
237 -9.955255 10 C s 17 -7.196931 1 C pz
43 6.700442 2 C s 159 6.076451 6 C s
74 -5.245791 3 C py 161 4.840082 6 C py
Vector 126 Occ=0.000000D+00 E= 2.604033D-01
MO Center= -2.7D-03, -5.3D-01, -6.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.879664 1 C py 101 23.520680 4 C s
208 -19.398833 9 N s 160 -13.294962 6 C px
17 13.049640 1 C pz 15 12.442544 1 C px
131 11.700578 5 C px 74 11.289235 3 C py
237 -10.443543 10 C s 46 -9.496378 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.628577D-01
MO Center= -3.1D-01, -2.8D-01, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.987297 1 C py 237 -15.270075 10 C s
101 15.086750 4 C s 266 -9.561242 11 N s
295 -8.489406 12 N s 132 6.682918 5 C py
45 5.904437 2 C py 17 5.247578 1 C pz
14 5.120521 1 C s 72 4.927013 3 C s
Vector 128 Occ=0.000000D+00 E= 2.700109D-01
MO Center= 6.7D-02, 4.4D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.766330 9 N s 237 -10.199646 10 C s
44 -8.874045 2 C px 15 6.990324 1 C px
295 -6.622566 12 N s 16 -6.257176 1 C py
266 -6.213516 11 N s 132 -4.976631 5 C py
46 4.863644 2 C pz 73 4.881524 3 C px
Vector 129 Occ=0.000000D+00 E= 2.786634D-01
MO Center= -2.9D-01, 8.2D-02, 6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.134542 1 C pz 46 -13.268391 2 C pz
162 -12.169785 6 C pz 237 -8.210594 10 C s
266 -7.856256 11 N s 295 7.571349 12 N s
15 6.967580 1 C px 353 -6.984183 14 N s
233 -6.700167 10 C s 211 -5.594774 9 N pz
Vector 130 Occ=0.000000D+00 E= 2.788810D-01
MO Center= 4.9D-02, -1.1D+00, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.243805 9 N s 44 -5.719582 2 C px
161 -4.981731 6 C py 104 4.774109 4 C pz
103 -4.614990 4 C py 16 -4.421933 1 C py
499 4.321276 21 O s 297 4.229732 12 N py
237 4.146087 10 C s 295 -4.111454 12 N s
Vector 131 Occ=0.000000D+00 E= 2.852112D-01
MO Center= 1.9D-02, 2.4D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.220281 9 N s 16 -18.287999 1 C py
101 -15.770551 4 C s 353 15.231693 14 N s
15 -14.331697 1 C px 161 -11.026530 6 C py
355 7.274352 14 N py 131 -7.019230 5 C px
160 6.580989 6 C px 441 -6.603499 19 O s
Vector 132 Occ=0.000000D+00 E= 2.907287D-01
MO Center= 4.3D-01, -2.7D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.224473 14 N s 161 -7.722568 6 C py
441 -6.601680 19 O s 355 6.301930 14 N py
73 6.250219 3 C px 14 -5.863405 1 C s
237 5.700380 10 C s 44 -5.382294 2 C px
268 -5.324708 11 N py 162 4.935450 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.934900D-01
MO Center= -2.6D-01, -1.3D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 11.301183 3 C px 15 8.668579 1 C px
131 8.406402 5 C px 353 -7.955810 14 N s
102 -6.425711 4 C px 178 5.936350 7 H s
295 5.465576 12 N s 44 -5.318577 2 C px
266 4.798574 11 N s 160 -4.672994 6 C px
Vector 134 Occ=0.000000D+00 E= 2.958242D-01
MO Center= -3.4D-01, -6.6D-01, -1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.430587 5 C px 266 8.410334 11 N s
188 -7.105347 8 H s 295 -6.832094 12 N s
73 6.569623 3 C px 102 -6.377709 4 C px
208 -6.048711 9 N s 132 -5.919843 5 C py
45 5.506048 2 C py 46 5.356461 2 C pz
Vector 135 Occ=0.000000D+00 E= 2.977383D-01
MO Center= -9.1D-01, -8.5D-01, 1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.426100 1 C py 101 14.847253 4 C s
208 -14.912505 9 N s 15 11.058879 1 C px
160 -10.869768 6 C px 295 10.233294 12 N s
43 -8.021263 2 C s 131 7.562673 5 C px
237 -6.292776 10 C s 162 5.882388 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.023758D-01
MO Center= 6.1D-01, -5.9D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.969520 14 N s 15 -7.578221 1 C px
160 5.662445 6 C px 355 -5.246785 14 N py
412 -5.096290 18 O s 44 4.994374 2 C px
266 4.883025 11 N s 354 -3.823645 14 N px
10 3.774358 1 C s 208 -3.346954 9 N s
Vector 137 Occ=0.000000D+00 E= 3.126024D-01
MO Center= 9.6D-01, 8.2D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.988948 9 N s 266 -12.837108 11 N s
237 -6.835600 10 C s 353 6.333058 14 N s
269 5.239252 11 N pz 268 4.140462 11 N py
101 3.990606 4 C s 412 -3.769886 18 O s
74 2.921695 3 C py 43 -2.781920 2 C s
Vector 138 Occ=0.000000D+00 E= 3.136662D-01
MO Center= -5.8D-01, 6.9D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.202976 9 N s 266 -13.491726 11 N s
295 11.451731 12 N s 15 8.566304 1 C px
237 -6.560371 10 C s 44 -6.360759 2 C px
296 6.248519 12 N px 73 5.734900 3 C px
39 -5.284267 2 C s 353 -5.075747 14 N s
Vector 139 Occ=0.000000D+00 E= 3.152069D-01
MO Center= -3.4D-01, -5.9D-01, 3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.981889 1 C py 208 -12.748429 9 N s
101 12.503372 4 C s 160 -9.872842 6 C px
15 9.243646 1 C px 43 -8.943217 2 C s
296 8.402281 12 N px 74 8.247588 3 C py
353 7.977387 14 N s 295 7.847030 12 N s
Vector 140 Occ=0.000000D+00 E= 3.177291D-01
MO Center= 4.7D-01, -1.2D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.112852 11 N s 210 -8.131592 9 N py
161 -7.861238 6 C py 354 6.254972 14 N px
101 -5.257044 4 C s 132 4.624483 5 C py
160 -3.960671 6 C px 324 3.870488 13 O s
73 -3.832143 3 C px 45 3.696976 2 C py
Vector 141 Occ=0.000000D+00 E= 3.212525D-01
MO Center= 3.6D-02, 3.1D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.450320 9 N s 266 -12.535961 11 N s
44 10.036379 2 C px 15 -9.189956 1 C px
17 -8.656924 1 C pz 269 7.276448 11 N pz
45 -7.186046 2 C py 295 7.065605 12 N s
160 6.886385 6 C px 161 -6.429007 6 C py
Vector 142 Occ=0.000000D+00 E= 3.253914D-01
MO Center= 4.6D-01, 8.4D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 36.772478 11 N s 208 -18.679795 9 N s
211 -12.077809 9 N pz 101 -9.295378 4 C s
161 -9.113249 6 C py 269 -8.536757 11 N pz
268 -8.340246 11 N py 103 -5.929649 4 C py
14 -5.106292 1 C s 353 4.900879 14 N s
Vector 143 Occ=0.000000D+00 E= 3.331106D-01
MO Center= 9.2D-02, 1.4D+00, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.647596 11 N s 101 -7.566560 4 C s
237 -7.412110 10 C s 211 -7.304932 9 N pz
295 7.119541 12 N s 16 -5.866829 1 C py
131 -4.058961 5 C px 17 4.013719 1 C pz
132 -3.675216 5 C py 538 -3.602168 23 O s
Vector 144 Occ=0.000000D+00 E= 3.357562D-01
MO Center= -5.4D-01, 1.1D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.159777 9 N py 237 -13.127510 10 C s
101 11.991618 4 C s 266 -10.532493 11 N s
160 -8.912886 6 C px 353 8.688319 14 N s
16 8.019417 1 C py 45 7.834190 2 C py
44 7.738756 2 C px 10 7.327254 1 C s
Vector 145 Occ=0.000000D+00 E= 3.398020D-01
MO Center= -4.4D-01, -6.6D-01, -8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.722222 11 N s 74 6.590742 3 C py
295 -6.009671 12 N s 160 -5.467275 6 C px
15 4.803158 1 C px 441 4.573022 19 O s
353 -4.385799 14 N s 103 -4.114350 4 C py
131 4.096429 5 C px 268 -4.098070 11 N py
Vector 146 Occ=0.000000D+00 E= 3.476329D-01
MO Center= 3.7D-01, -1.9D-01, -9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 39.793195 11 N s 16 -36.496596 1 C py
101 -35.805527 4 C s 160 13.903351 6 C px
14 -10.627537 1 C s 159 10.652536 6 C s
43 10.225923 2 C s 237 10.174201 10 C s
132 -9.387192 5 C py 211 -9.334734 9 N pz
Vector 147 Occ=0.000000D+00 E= 3.490270D-01
MO Center= 2.8D-01, -4.0D-01, -2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.741089 10 C s 266 -11.400514 11 N s
208 9.418387 9 N s 353 -9.420462 14 N s
15 8.564545 1 C px 441 8.221461 19 O s
355 -7.862641 14 N py 160 -6.766352 6 C px
354 6.667001 14 N px 44 -6.059187 2 C px
Vector 148 Occ=0.000000D+00 E= 3.562928D-01
MO Center= 6.8D-01, -3.3D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.210514 6 C px 16 -11.291869 1 C py
15 -6.627031 1 C px 101 -6.289026 4 C s
43 5.763634 2 C s 355 5.792126 14 N py
208 5.679872 9 N s 103 -5.233668 4 C py
324 -5.186967 13 O s 131 -5.137072 5 C px
Vector 149 Occ=0.000000D+00 E= 3.604729D-01
MO Center= -1.3D+00, -1.1D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.623054 11 N s 44 15.889285 2 C px
16 15.731095 1 C py 208 -14.826329 9 N s
353 12.314320 14 N s 45 -11.830981 2 C py
159 -10.273478 6 C s 15 -9.254351 1 C px
74 6.680633 3 C py 211 -6.177084 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.634821D-01
MO Center= 2.3D-01, 8.6D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.748966 11 N s 208 -18.344701 9 N s
211 -13.726877 9 N pz 101 -12.472776 4 C s
295 11.864661 12 N s 268 -9.609204 11 N py
160 -8.660400 6 C px 16 -8.278191 1 C py
45 -7.641061 2 C py 14 -7.297112 1 C s
Vector 151 Occ=0.000000D+00 E= 3.691748D-01
MO Center= -1.0D-01, 5.0D-01, 4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.381891 10 C s 208 10.297796 9 N s
16 -10.218386 1 C py 160 8.406865 6 C px
101 -7.575319 4 C s 266 -7.090646 11 N s
353 -6.816967 14 N s 210 6.734314 9 N py
268 -5.964813 11 N py 45 -5.483984 2 C py
Vector 152 Occ=0.000000D+00 E= 3.701784D-01
MO Center= 4.1D-01, 7.1D-02, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.437833 1 C py 266 -16.138893 11 N s
103 15.406668 4 C py 101 13.343140 4 C s
161 12.489683 6 C py 45 10.608233 2 C py
295 -10.377419 12 N s 297 -10.008336 12 N py
538 8.313307 23 O s 14 7.103130 1 C s
Vector 153 Occ=0.000000D+00 E= 3.777347D-01
MO Center= -3.1D-01, -4.4D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.389645 2 C py 295 -11.239799 12 N s
103 10.574506 4 C py 16 9.112694 1 C py
208 -8.912439 9 N s 74 -7.570637 3 C py
44 -6.868426 2 C px 17 6.822859 1 C pz
355 -5.840160 14 N py 441 5.704434 19 O s
Vector 154 Occ=0.000000D+00 E= 3.840526D-01
MO Center= 7.7D-02, 9.3D-01, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 30.094835 1 C py 101 29.456794 4 C s
208 -26.491929 9 N s 266 -23.485486 11 N s
103 14.114349 4 C py 45 11.645416 2 C py
72 10.471471 3 C s 237 -10.343643 10 C s
14 9.461431 1 C s 161 9.361761 6 C py
Vector 155 Occ=0.000000D+00 E= 3.881593D-01
MO Center= 1.7D-01, 7.1D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 48.957537 11 N s 101 -39.235644 4 C s
16 -34.522081 1 C py 237 19.033472 10 C s
211 -16.496436 9 N pz 208 -14.160691 9 N s
132 -13.886872 5 C py 268 -13.288440 11 N py
44 -12.743341 2 C px 14 -12.653124 1 C s
Vector 156 Occ=0.000000D+00 E= 3.940654D-01
MO Center= -7.2D-01, -1.6D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.679031 1 C py 101 25.985801 4 C s
295 25.893054 12 N s 160 -19.426857 6 C px
43 -13.632882 2 C s 353 12.309777 14 N s
567 -11.643398 24 O s 208 -10.924811 9 N s
15 10.865792 1 C px 266 -10.809012 11 N s
Vector 157 Occ=0.000000D+00 E= 4.025357D-01
MO Center= 5.1D-01, 5.8D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.232875 1 C py 208 -21.428746 9 N s
353 -15.672443 14 N s 101 13.460130 4 C s
15 10.783027 1 C px 470 -10.818848 20 O s
160 -10.564704 6 C px 268 -8.376781 11 N py
266 8.106463 11 N s 131 7.028156 5 C px
Vector 158 Occ=0.000000D+00 E= 4.082665D-01
MO Center= 4.0D-01, 7.1D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.753673 14 N s 208 -23.822825 9 N s
16 17.726192 1 C py 44 12.571289 2 C px
266 11.733360 11 N s 101 11.190394 4 C s
17 11.131048 1 C pz 441 -10.154081 19 O s
160 -9.464414 6 C px 211 -8.611325 9 N pz
Vector 159 Occ=0.000000D+00 E= 4.146136D-01
MO Center= -4.9D-01, 5.8D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.073370 12 N s 160 18.062733 6 C px
44 17.044531 2 C px 15 -16.114879 1 C px
208 15.124136 9 N s 101 -11.565345 4 C s
296 -11.576552 12 N px 567 -11.113909 24 O s
16 -10.373791 1 C py 353 -10.047432 14 N s
Vector 160 Occ=0.000000D+00 E= 4.169524D-01
MO Center= 5.9D-01, 2.1D-01, -1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.072426 9 N s 353 23.970234 14 N s
16 -17.905799 1 C py 266 -12.918278 11 N s
101 -12.405949 4 C s 237 11.636472 10 C s
295 10.213296 12 N s 269 9.461189 11 N pz
412 -9.318722 18 O s 441 -7.622524 19 O s
Vector 161 Occ=0.000000D+00 E= 4.277870D-01
MO Center= -2.9D-01, 1.5D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.363867 11 N s 101 -14.498285 4 C s
16 -12.769841 1 C py 211 -12.406818 9 N pz
353 -12.020322 14 N s 295 10.113577 12 N s
160 10.042831 6 C px 210 9.547123 9 N py
567 -8.828503 24 O s 17 8.643500 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.384890D-01
MO Center= -3.7D-01, 1.2D-02, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.814918 6 C px 15 -9.294736 1 C px
266 -9.002081 11 N s 44 8.519026 2 C px
237 8.237386 10 C s 162 -6.857799 6 C pz
17 6.796811 1 C pz 68 -5.844035 3 C s
356 5.377157 14 N pz 210 -5.118192 9 N py
Vector 163 Occ=0.000000D+00 E= 4.448979D-01
MO Center= 7.2D-02, 1.9D-02, -6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.685985 11 N s 101 -12.117481 4 C s
16 -11.883506 1 C py 470 10.057199 20 O s
499 -9.175570 21 O s 74 -7.966963 3 C py
39 7.316054 2 C s 155 7.344030 6 C s
237 -7.046668 10 C s 126 -6.236020 5 C s
Vector 164 Occ=0.000000D+00 E= 4.479646D-01
MO Center= -1.6D-02, 8.9D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.040135 11 N s 470 -14.977272 20 O s
44 -14.044452 2 C px 101 -12.959394 4 C s
160 -9.985618 6 C px 17 -9.321368 1 C pz
46 9.127542 2 C pz 74 -9.005224 3 C py
15 8.610451 1 C px 353 8.064724 14 N s
Vector 165 Occ=0.000000D+00 E= 4.593498D-01
MO Center= -2.6D-01, -5.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.654253 1 C py 101 14.726688 4 C s
208 -13.333435 9 N s 441 7.304706 19 O s
538 -7.073848 23 O s 237 -7.003361 10 C s
74 5.271817 3 C py 72 5.228520 3 C s
324 -4.715292 13 O s 355 -4.312533 14 N py
Vector 166 Occ=0.000000D+00 E= 4.642565D-01
MO Center= 9.2D-02, -6.7D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.453005 12 N s 266 12.738984 11 N s
441 -11.693304 19 O s 353 10.856359 14 N s
538 -8.863055 23 O s 10 -8.703834 1 C s
499 -7.932031 21 O s 68 -7.771116 3 C s
355 7.623072 14 N py 237 -7.485569 10 C s
Vector 167 Occ=0.000000D+00 E= 4.666219D-01
MO Center= -1.1D+00, -1.7D-01, 9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 14.955718 23 O s 295 -11.560467 12 N s
567 -8.145375 24 O s 44 -7.736004 2 C px
160 -7.620402 6 C px 45 7.559391 2 C py
297 -7.222295 12 N py 298 -6.895207 12 N pz
15 6.603753 1 C px 208 -5.957628 9 N s
Vector 168 Occ=0.000000D+00 E= 4.761937D-01
MO Center= -3.5D-02, 2.2D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.225280 9 N py 538 13.232434 23 O s
353 11.341643 14 N s 16 9.288574 1 C py
101 8.664067 4 C s 160 -8.571256 6 C px
297 -7.944510 12 N py 295 -7.677792 12 N s
268 -7.502265 11 N py 441 -7.357676 19 O s
Vector 169 Occ=0.000000D+00 E= 4.787650D-01
MO Center= -2.4D-01, -7.1D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.119412 19 O s 567 -12.736701 24 O s
295 12.075658 12 N s 44 10.603118 2 C px
68 -8.382531 3 C s 297 -8.137891 12 N py
16 8.061745 1 C py 353 -7.623612 14 N s
412 -7.500438 18 O s 538 6.976646 23 O s
Vector 170 Occ=0.000000D+00 E= 4.829921D-01
MO Center= 4.6D-01, -2.1D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.518900 11 N s 412 -16.060372 18 O s
160 -13.506384 6 C px 470 -11.174030 20 O s
441 10.634687 19 O s 353 10.431976 14 N s
15 10.344338 1 C px 208 -10.074717 9 N s
355 -9.453927 14 N py 567 9.146510 24 O s
Vector 171 Occ=0.000000D+00 E= 4.939699D-01
MO Center= -2.9D-01, 6.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.613583 11 N s 16 -23.223849 1 C py
101 -21.833941 4 C s 499 -17.207168 21 O s
268 11.892510 11 N py 470 10.412171 20 O s
237 9.322177 10 C s 210 -9.192157 9 N py
538 9.227872 23 O s 155 -8.481199 6 C s
Vector 172 Occ=0.000000D+00 E= 5.012831D-01
MO Center= -4.9D-01, 1.1D-01, -1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 12.642951 24 O s 295 -10.549416 12 N s
499 -10.127645 21 O s 237 8.310404 10 C s
266 8.314252 11 N s 44 -8.237691 2 C px
101 -7.805751 4 C s 16 -7.374041 1 C py
470 7.298382 20 O s 296 6.774991 12 N px
center of mass
--------------
x = -0.06128569 y = -0.03004063 z = 0.03053158
moments of inertia (a.u.)
------------------
4061.461062807026 -151.625441636522 556.976151997929
-151.625441636522 3679.241732965787 -529.235899979831
556.976151997929 -529.235899979831 6155.632748678502
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.217638 4.722422 4.722422 -9.662482
1 0 1 0 -2.200222 1.707766 1.707766 -5.615753
1 0 0 1 -1.568078 -0.298225 -0.298225 -0.971628
2 2 0 0 -88.911957 -776.364818 -776.364818 1463.817680
2 1 1 0 -5.209585 -36.726108 -36.726108 68.242630
2 1 0 1 0.803865 140.184759 140.184759 -279.565654
2 0 2 0 -67.731505 -900.443053 -900.443053 1733.154601
2 0 1 1 -3.802477 -128.840107 -128.840107 253.877736
2 0 0 2 -79.378325 -244.564412 -244.564412 409.750499
Line search:
step= 1.00 grad=-9.9D-06 hess= 1.2D-06 energy= -1015.931743 mode=downhill
new step= 3.96 predicted energy= -1015.931753
--------
Step 23
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07853318 0.06531439 -0.17712189
2 C 6.0000 -1.28024945 -0.59836501 0.11763034
3 C 6.0000 -1.41806833 -1.97152466 0.04566553
4 C 6.0000 -0.31764474 -2.75484583 -0.28694987
5 C 6.0000 0.89499124 -2.14279303 -0.58175671
6 C 6.0000 0.98515433 -0.76221234 -0.54923700
7 H 1.0000 -2.37081251 -2.42989597 0.25680210
8 H 1.0000 1.77204243 -2.71794331 -0.84128831
9 N 7.0000 0.07013230 1.46835830 -0.10294258
10 C 6.0000 -0.41408589 2.39579345 -1.11846025
11 N 7.0000 0.48620996 1.99192913 1.10829388
12 N 7.0000 -2.49265721 0.15419931 0.52283265
13 O 8.0000 -0.49483112 -4.09663609 -0.31413999
14 N 7.0000 2.29331526 -0.18867673 -0.93991266
15 H 1.0000 -1.26900521 2.96123181 -0.75227179
16 H 1.0000 -0.69695807 1.80643499 -1.98583650
17 H 1.0000 0.38037048 3.08101161 -1.40325708
18 O 8.0000 3.28836716 -0.80179402 -0.58848063
19 O 8.0000 2.28572980 0.83048727 -1.61386273
20 O 8.0000 0.83787211 1.18731334 1.96375699
21 O 8.0000 0.48418993 3.20801912 1.20047678
22 H 1.0000 0.32681703 -4.54796115 -0.53463271
23 O 8.0000 -2.34287106 1.18592787 1.15662604
24 O 8.0000 -3.56757525 -0.32857611 0.19800277
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.0386160330
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.8305573386 -5.6697807767 -0.8030023997
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.32154E-07
Largest S eigenvalue : 5.93835E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.32D-07 5.28D-07 5.63D-07 2.05D-06 4.17D-06 5.94D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 8408.0
Time prior to 1st pass: 8408.0
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9310996000 -2.44D+03 2.19D-04 4.45D-03 8433.1
d= 0,ls=0.0,diis 2 -1015.9317267180 -6.27D-04 3.14D-05 7.52D-05 8454.7
d= 0,ls=0.0,diis 3 -1015.9317231599 3.56D-06 2.20D-05 1.44D-04 8476.2
d= 0,ls=0.0,diis 4 -1015.9317330903 -9.93D-06 8.79D-06 4.74D-05 8497.8
d= 0,ls=0.0,diis 5 -1015.9317373673 -4.28D-06 3.05D-06 4.08D-06 8519.3
d= 0,ls=0.0,diis 6 -1015.9317377520 -3.85D-07 1.28D-06 2.94D-07 8540.9
Total DFT energy = -1015.931737752034
One electron energy = -4216.250410277094
Coulomb energy = 1904.144638651646
Exchange-Corr. energy = -127.864582159634
Nuclear repulsion energy = 1424.038616033049
Numeric. integr. density = 131.999946433683
Total iterative time = 132.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023640D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565249 10 C s 225 0.452890 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274030D+00
MO Center= 2.0D+00, -3.1D-02, -8.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.367021 14 N s 404 0.251385 18 O s
433 0.249208 19 O s 349 0.162985 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273401D+00
MO Center= -2.1D+00, 2.6D-01, 4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.367307 12 N s 530 0.251708 23 O s
559 0.249133 24 O s 291 0.160307 12 N s
Vector 21 Occ=2.000000D+00 E=-1.261993D+00
MO Center= 5.1D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401428 11 N s 491 0.250561 21 O s
462 0.239610 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129935D+00
MO Center= -3.4D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505004 13 O s 320 0.349499 13 O s
312 -0.171459 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101471D+00
MO Center= 2.5D+00, -5.1D-02, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.353058 19 O s 404 -0.350795 18 O s
437 0.242645 19 O s 408 -0.241301 18 O s
347 0.158487 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100598D+00
MO Center= -2.6D+00, 3.1D-01, 5.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 -0.350262 23 O s 559 0.351973 24 O s
534 -0.246431 23 O s 563 0.244410 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080447D+00
MO Center= 5.8D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350540 21 O s 462 -0.347629 20 O s
466 -0.256812 20 O s 495 0.253761 21 O s
260 0.202959 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015601D+00
MO Center= 9.3D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401597 9 N s 204 0.244875 9 N s
6 0.178954 1 C s
Vector 27 Occ=2.000000D+00 E=-9.414136D-01
MO Center= -1.2D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.219881 6 C s 35 0.213983 2 C s
122 0.184852 5 C s 64 0.180552 3 C s
200 -0.155744 9 N s
Vector 28 Occ=2.000000D+00 E=-8.766710D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262428 2 C s 151 -0.256568 6 C s
64 0.164016 3 C s 353 0.163073 14 N s
295 -0.161587 12 N s 122 -0.157274 5 C s
Vector 29 Occ=2.000000D+00 E=-8.348974D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278762 4 C s 6 -0.179573 1 C s
64 0.171190 3 C s 122 0.170984 5 C s
Vector 30 Occ=2.000000D+00 E=-7.736277D-01
MO Center= -4.0D-04, 1.0D+00, -4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.195892 11 N s 229 -0.193726 10 C s
6 -0.175720 1 C s
Vector 31 Occ=2.000000D+00 E=-7.703816D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.311994 10 C s 6 -0.189988 1 C s
Vector 32 Occ=2.000000D+00 E=-7.562285D-01
MO Center= 3.9D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280763 5 C s 64 -0.260836 3 C s
345 -0.160879 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990175D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217934 4 C s 318 0.157042 13 O py
Vector 34 Occ=2.000000D+00 E=-6.492516D-01
MO Center= -2.3D-01, -6.2D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.144912 12 N s 8 -0.143390 1 C py
151 0.137241 6 C s
Vector 35 Occ=2.000000D+00 E=-6.390356D-01
MO Center= 2.0D-01, -2.7D-01, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.220026 14 N s 408 -0.171931 18 O s
404 -0.166978 18 O s 437 -0.166299 19 O s
433 -0.160888 19 O s
Vector 36 Occ=2.000000D+00 E=-6.184993D-01
MO Center= 1.7D-02, -9.4D-01, -3.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.153638 19 O s
Vector 37 Occ=2.000000D+00 E=-5.973448D-01
MO Center= -3.5D-01, -3.7D-01, -7.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.219471 9 N s 534 -0.172144 23 O s
266 -0.157388 11 N s
Vector 38 Occ=2.000000D+00 E=-5.866989D-01
MO Center= 5.8D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.295482 9 N s 466 -0.258511 20 O s
462 -0.238447 20 O s 258 0.233489 11 N s
495 -0.227608 21 O s 491 -0.204382 21 O s
266 -0.188833 11 N s 262 0.155930 11 N s
Vector 39 Occ=2.000000D+00 E=-5.801992D-01
MO Center= 2.6D-02, -5.8D-03, -1.6D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.208206 9 N s 353 0.160328 14 N s
290 0.154606 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731631D-01
MO Center= -7.4D-01, -3.3D-01, 2.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.202442 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.666701D-01
MO Center= 1.9D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271041 11 N px 255 0.178673 11 N px
263 0.165816 11 N px
Vector 42 Occ=2.000000D+00 E=-5.639742D-01
MO Center= 1.6D+00, -1.3D-01, -6.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.242506 14 N pz 435 0.165075 19 O py
344 0.159572 14 N pz 437 0.159721 19 O s
408 -0.157408 18 O s
Vector 43 Occ=2.000000D+00 E=-5.583739D-01
MO Center= -1.9D+00, -6.8D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238771 24 O s 559 0.201022 24 O s
288 0.179205 12 N px 560 -0.171336 24 O px
Vector 44 Occ=2.000000D+00 E=-5.548005D-01
MO Center= -6.0D-02, 1.6D+00, 2.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.179074 21 O s 491 0.150541 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492256D-01
MO Center= 9.8D-01, -8.1D-02, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202815 14 N py 437 -0.192428 19 O s
408 0.163916 18 O s
Vector 46 Occ=2.000000D+00 E=-5.313097D-01
MO Center= 5.7D-02, -3.7D-01, 5.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.158994 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159188D-01
MO Center= -2.3D-01, 6.0D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171377 20 O s 495 -0.167541 21 O s
260 0.157106 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870847D-01
MO Center= -5.7D-01, -3.8D-01, -8.7D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155820 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804391D-01
MO Center= -3.2D-01, -2.5D+00, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.231409 13 O pz 101 -0.221750 4 C s
16 -0.214936 1 C py 323 0.201157 13 O pz
96 0.200122 4 C pz 266 0.194454 11 N s
315 0.157667 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.718154D-01
MO Center= -4.1D-02, -9.5D-01, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.136559 3 C px 230 0.135523 10 C px
186 0.130384 8 H s
Vector 51 Occ=2.000000D+00 E=-4.572561D-01
MO Center= -3.5D-01, 1.2D+00, -7.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.196102 10 C px 370 -0.168819 15 H s
Vector 52 Occ=2.000000D+00 E=-4.446867D-01
MO Center= -2.9D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222730 10 C py 380 -0.213995 16 H s
266 0.181307 11 N s 227 0.159392 10 C py
390 0.152997 17 H s 235 0.150911 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360322D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255143 13 O px 320 -0.220943 13 O s
321 0.200410 13 O px 313 0.178777 13 O px
94 -0.168833 4 C px 98 -0.161733 4 C px
Vector 54 Occ=2.000000D+00 E=-4.147153D-01
MO Center= -2.0D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.256438 11 N s 319 -0.224896 13 O pz
101 -0.207597 4 C s 323 -0.200328 13 O pz
16 -0.190242 1 C py 9 0.160177 1 C pz
154 0.155147 6 C pz 315 -0.153581 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.611489D-01
MO Center= -9.8D-03, -6.0D-01, -2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.191395 18 O py 561 0.179184 24 O py
410 0.173979 18 O py 565 0.163455 24 O py
405 0.152969 18 O px
Vector 56 Occ=2.000000D+00 E=-3.566916D-01
MO Center= 2.1D+00, 1.8D-01, -9.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.318408 1 C py 436 0.247278 19 O pz
101 0.236759 4 C s 440 0.227919 19 O pz
407 -0.221322 18 O pz 160 -0.204513 6 C px
411 -0.197281 18 O pz 155 -0.172557 6 C s
432 0.170648 19 O pz 208 -0.162079 9 N s
Vector 57 Occ=2.000000D+00 E=-3.556638D-01
MO Center= -2.0D+00, 5.2D-01, 5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.229037 23 O pz 537 0.213375 23 O pz
531 -0.207704 23 O px 535 -0.195121 23 O px
562 -0.163977 24 O pz 529 0.158656 23 O pz
39 0.155116 2 C s
Vector 58 Occ=2.000000D+00 E=-3.526231D-01
MO Center= -1.2D+00, 3.6D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.221268 12 N s 44 0.204580 2 C px
562 0.193465 24 O pz 434 0.181229 19 O px
566 0.179335 24 O pz 16 0.175753 1 C py
45 -0.167189 2 C py 438 0.168000 19 O px
531 -0.165493 23 O px 353 0.158722 14 N s
Vector 59 Occ=2.000000D+00 E=-3.502384D-01
MO Center= 9.1D-01, 2.2D-01, -5.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.229929 19 O px 438 0.214324 19 O px
160 -0.172728 6 C px 430 0.161050 19 O px
407 -0.155585 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.443334D-01
MO Center= 4.7D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.405859 9 N s 494 0.278454 21 O pz
498 0.253374 21 O pz 16 -0.230846 1 C py
465 0.210629 20 O pz 490 0.195267 21 O pz
101 -0.193527 4 C s 469 0.182244 20 O pz
461 0.151022 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362106D-01
MO Center= -3.0D-01, -5.3D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.213170 24 O py 565 0.192546 24 O py
406 -0.180516 18 O py 531 0.172662 23 O px
535 0.161534 23 O px 410 -0.160314 18 O py
434 0.155722 19 O px
Vector 62 Occ=2.000000D+00 E=-3.278934D-01
MO Center= 4.1D-01, 2.1D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.282620 20 O px 492 -0.281662 21 O px
467 0.256298 20 O px 496 -0.254900 21 O px
459 0.194555 20 O px 488 -0.193814 21 O px
101 -0.168270 4 C s 208 0.159100 9 N s
16 -0.154419 1 C py
Vector 63 Occ=2.000000D+00 E=-3.203595D-01
MO Center= -1.5D-02, -6.2D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.157951 19 O px 208 0.155646 9 N s
266 -0.156195 11 N s 38 0.153856 2 C pz
438 0.151992 19 O px
Vector 64 Occ=2.000000D+00 E=-3.178811D-01
MO Center= 3.7D-01, 7.5D-01, 9.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.237686 20 O py 468 0.211995 20 O py
494 -0.208989 21 O pz 266 -0.200887 11 N s
10 0.197970 1 C s 498 -0.196385 21 O pz
460 0.166920 20 O py 469 0.160423 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.973522D-01
MO Center= 8.9D-02, 1.2D+00, 5.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.304217 9 N px 205 0.298212 9 N px
197 0.204861 9 N px 11 -0.162239 1 C px
Vector 66 Occ=2.000000D+00 E=-2.917200D-01
MO Center= 3.2D-02, -3.1D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174394 1 C pz 319 0.166754 13 O pz
323 0.159870 13 O pz 494 -0.154676 21 O pz
Vector 67 Occ=0.000000D+00 E=-1.326566D-01
MO Center= -6.6D-01, -5.5D-01, -7.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.267624 1 C py 294 -0.206026 12 N pz
101 0.204828 4 C s 266 -0.194167 11 N s
129 -0.193086 5 C pz 71 0.185963 3 C pz
290 -0.182686 12 N pz 133 -0.167666 5 C pz
537 0.166544 23 O pz 162 0.161628 6 C pz
Vector 68 Occ=0.000000D+00 E=-1.254434D-01
MO Center= 4.8D-01, -8.0D-02, -3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.249124 1 C py 352 -0.233097 14 N pz
101 0.229644 4 C s 13 0.227800 1 C pz
266 -0.204206 11 N s 348 -0.203117 14 N pz
411 0.182704 18 O pz 294 -0.179414 12 N pz
440 0.170170 19 O pz 210 0.166494 9 N py
Vector 69 Occ=0.000000D+00 E=-6.567526D-02
MO Center= 4.8D-01, 1.5D+00, 8.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.476583 14 N s 263 0.395119 11 N px
259 0.333616 11 N px 496 -0.240948 21 O px
467 -0.234062 20 O px 255 0.223544 11 N px
160 -0.213537 6 C px 492 -0.205977 21 O px
17 0.203336 1 C pz 463 -0.193659 20 O px
Vector 70 Occ=0.000000D+00 E=-6.062742D-02
MO Center= 1.5D-01, -6.2D-01, -9.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.371571 1 C py 100 -0.339199 4 C pz
17 -0.329741 1 C pz 160 -0.293576 6 C px
266 0.259508 11 N s 208 -0.254206 9 N s
96 -0.236138 4 C pz 13 -0.231423 1 C pz
162 0.231434 6 C pz 101 0.211666 4 C s
Vector 71 Occ=0.000000D+00 E=-5.541193D-02
MO Center= -4.7D-01, -8.1D-01, -1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.496704 6 C pz 133 -0.456203 5 C pz
42 -0.335938 2 C pz 46 -0.315611 2 C pz
158 0.277188 6 C pz 129 -0.262201 5 C pz
353 0.258427 14 N s 75 0.231538 3 C pz
38 -0.218674 2 C pz 71 0.206138 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.067451D-02
MO Center= 9.2D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.220829 8 H s 518 1.071043 22 H s
131 -0.873814 5 C px 101 -0.664897 4 C s
517 0.627237 22 H s 160 0.551482 6 C px
103 0.503836 4 C py 295 -0.483130 12 N s
44 -0.454715 2 C px 97 -0.424567 4 C s
Vector 73 Occ=0.000000D+00 E=-1.244251D-02
MO Center= -9.4D-01, 5.1D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.218243 10 C s 382 -2.230754 16 H s
208 -1.354642 9 N s 178 -1.281772 7 H s
233 1.119911 10 C s 73 -1.030781 3 C px
353 1.024633 14 N s 160 -0.854106 6 C px
44 0.837989 2 C px 392 -0.697906 17 H s
Vector 74 Occ=0.000000D+00 E= 2.347363D-03
MO Center= 6.4D-01, -1.9D+00, -8.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.487973 8 H s 131 -2.755778 5 C px
178 -2.480777 7 H s 73 -2.426359 3 C px
16 -2.324928 1 C py 101 -1.871618 4 C s
237 -1.672947 10 C s 208 1.632749 9 N s
15 -1.568666 1 C px 160 1.440890 6 C px
Vector 75 Occ=0.000000D+00 E= 5.838887D-03
MO Center= -2.3D+00, -1.9D+00, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.038972 7 H s 73 2.855130 3 C px
44 -1.530353 2 C px 72 -1.517965 3 C s
15 1.481550 1 C px 101 -1.154836 4 C s
131 1.105465 5 C px 382 -1.089973 16 H s
353 1.067928 14 N s 160 -1.047499 6 C px
Vector 76 Occ=0.000000D+00 E= 1.100789D-02
MO Center= 3.1D-01, 3.0D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.804414 10 C s 188 3.378371 8 H s
160 2.770016 6 C px 131 -2.730237 5 C px
353 -1.648069 14 N s 392 -1.449694 17 H s
372 -1.429672 15 H s 15 -1.416666 1 C px
295 -1.400089 12 N s 103 -1.372455 4 C py
Vector 77 Occ=0.000000D+00 E= 2.714685D-02
MO Center= 1.7D-01, 7.7D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.151024 16 H s 295 2.725885 12 N s
208 -2.131960 9 N s 17 2.059260 1 C pz
392 -1.850624 17 H s 160 -1.584031 6 C px
46 -1.512129 2 C pz 211 -1.362645 9 N pz
269 -1.349913 11 N pz 372 -1.304835 15 H s
Vector 78 Occ=0.000000D+00 E= 3.316405D-02
MO Center= -3.0D-01, 3.1D-01, -9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.382273 2 C px 160 2.955740 6 C px
295 2.735035 12 N s 392 2.452503 17 H s
353 -2.357060 14 N s 45 -1.920643 2 C py
372 -1.702100 15 H s 178 1.580999 7 H s
188 -1.548212 8 H s 103 -1.075585 4 C py
Vector 79 Occ=0.000000D+00 E= 3.786765D-02
MO Center= -6.2D-01, 1.4D-01, -5.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.528246 15 H s 162 1.777729 6 C pz
16 1.675083 1 C py 133 -1.490495 5 C pz
392 -1.400467 17 H s 101 1.389470 4 C s
382 -1.323722 16 H s 295 -1.146756 12 N s
45 1.107947 2 C py 46 1.052481 2 C pz
Vector 80 Occ=0.000000D+00 E= 4.967009D-02
MO Center= -3.8D-01, 1.1D-01, -6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.007532 10 C s 103 3.701620 4 C py
44 -3.144948 2 C px 101 -2.706476 4 C s
132 -2.699988 5 C py 16 -2.282540 1 C py
188 -2.135826 8 H s 15 2.110715 1 C px
372 -2.052473 15 H s 518 2.048422 22 H s
Vector 81 Occ=0.000000D+00 E= 5.672335D-02
MO Center= 4.1D-01, -2.6D+00, -8.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.097437 6 C px 132 2.604697 5 C py
518 2.414737 22 H s 15 -2.398908 1 C px
103 2.324148 4 C py 372 2.136880 15 H s
44 1.985560 2 C px 392 -1.951340 17 H s
178 1.896332 7 H s 188 1.884974 8 H s
Vector 82 Occ=0.000000D+00 E= 6.039903D-02
MO Center= 2.6D-01, -5.2D-01, -9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.115837 6 C px 16 -3.494631 1 C py
237 3.347129 10 C s 188 -3.172550 8 H s
353 -3.138250 14 N s 208 3.041870 9 N s
392 -2.490665 17 H s 15 -2.456236 1 C px
178 -2.161808 7 H s 43 2.066734 2 C s
Vector 83 Occ=0.000000D+00 E= 6.788150D-02
MO Center= -8.6D-01, -1.3D+00, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 3.740048 11 N s 295 3.729648 12 N s
16 -3.603279 1 C py 237 3.368699 10 C s
101 -3.121389 4 C s 103 -3.001347 4 C py
44 2.974734 2 C px 46 -2.456231 2 C pz
45 -2.441675 2 C py 162 -2.423172 6 C pz
Vector 84 Occ=0.000000D+00 E= 7.018536D-02
MO Center= -3.1D-02, -7.5D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.740236 1 C py 295 -2.782512 12 N s
372 -2.127917 15 H s 46 2.013764 2 C pz
353 1.913772 14 N s 101 1.874371 4 C s
162 1.856942 6 C pz 382 1.664851 16 H s
103 1.650130 4 C py 75 -1.631163 3 C pz
Vector 85 Occ=0.000000D+00 E= 7.487026D-02
MO Center= 4.6D-02, -1.1D+00, -7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.743031 5 C py 188 3.253244 8 H s
295 -2.888301 12 N s 392 2.364857 17 H s
44 -2.349947 2 C px 382 -2.319582 16 H s
16 2.248628 1 C py 161 -2.225381 6 C py
266 -2.198167 11 N s 101 2.141790 4 C s
Vector 86 Occ=0.000000D+00 E= 8.202255D-02
MO Center= -5.2D-02, -7.7D-02, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.926727 1 C py 160 -4.573065 6 C px
208 -3.484921 9 N s 101 3.303706 4 C s
73 -2.371145 3 C px 132 2.285607 5 C py
178 -2.287491 7 H s 103 2.266813 4 C py
353 2.075121 14 N s 382 1.907277 16 H s
Vector 87 Occ=0.000000D+00 E= 8.753625D-02
MO Center= 4.1D-02, -9.2D-01, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.600977 10 C s 16 -5.163722 1 C py
101 -4.218368 4 C s 208 -3.346708 9 N s
104 2.539884 4 C pz 266 2.490030 11 N s
239 -2.032077 10 C py 17 1.799518 1 C pz
178 -1.738340 7 H s 269 -1.712835 11 N pz
Vector 88 Occ=0.000000D+00 E= 8.952160D-02
MO Center= -9.1D-01, -1.2D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.345093 14 N s 295 -4.640466 12 N s
237 4.379085 10 C s 160 -3.187282 6 C px
162 3.057217 6 C pz 567 3.025707 24 O s
131 2.868589 5 C px 208 -2.572005 9 N s
102 -2.520897 4 C px 133 -2.412794 5 C pz
Vector 89 Occ=0.000000D+00 E= 9.438982D-02
MO Center= 2.9D-01, -8.8D-01, -7.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.190008 1 C py 101 7.251224 4 C s
208 -6.884012 9 N s 188 -6.621667 8 H s
266 -6.494553 11 N s 103 6.037752 4 C py
353 -5.883574 14 N s 131 5.067408 5 C px
44 4.712482 2 C px 382 -3.660886 16 H s
Vector 90 Occ=0.000000D+00 E= 9.784825D-02
MO Center= -5.8D-01, -5.7D-01, -8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.964011 10 C s 15 -6.738406 1 C px
16 -6.189496 1 C py 131 -5.165646 5 C px
73 -5.078704 3 C px 101 -4.853363 4 C s
178 -4.775998 7 H s 160 4.717832 6 C px
74 -4.133807 3 C py 188 4.087550 8 H s
Vector 91 Occ=0.000000D+00 E= 1.037226D-01
MO Center= -9.3D-02, -1.2D+00, -6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.657296 3 C px 131 6.658445 5 C px
178 5.648690 7 H s 188 -5.030589 8 H s
102 -3.439682 4 C px 160 -3.344408 6 C px
74 3.134566 3 C py 237 2.885387 10 C s
353 2.651073 14 N s 15 2.588752 1 C px
Vector 92 Occ=0.000000D+00 E= 1.067868D-01
MO Center= 4.1D-01, -4.0D-02, -7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.094566 18 O s 295 4.367580 12 N s
353 -3.526038 14 N s 266 3.452686 11 N s
354 -2.696900 14 N px 470 -2.472390 20 O s
355 2.457239 14 N py 46 -2.090187 2 C pz
268 -1.964697 11 N py 101 -1.897863 4 C s
Vector 93 Occ=0.000000D+00 E= 1.107967D-01
MO Center= -9.8D-01, 1.5D-01, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.575910 10 C s 16 6.513281 1 C py
101 5.674763 4 C s 266 -5.100564 11 N s
74 4.712037 3 C py 178 4.522163 7 H s
211 4.248805 9 N pz 73 3.810219 3 C px
103 -3.200938 4 C py 372 -3.035859 15 H s
Vector 94 Occ=0.000000D+00 E= 1.148836D-01
MO Center= -5.2D-01, -8.1D-01, -2.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.814680 10 C s 101 -6.561322 4 C s
131 -6.321045 5 C px 160 6.114233 6 C px
208 -5.226528 9 N s 178 5.170072 7 H s
188 5.140924 8 H s 266 4.996630 11 N s
14 -4.719273 1 C s 72 -3.372217 3 C s
Vector 95 Occ=0.000000D+00 E= 1.168488D-01
MO Center= -2.1D-01, 4.3D-01, -5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.392848 10 C s 295 -4.309001 12 N s
382 -3.582887 16 H s 268 3.050264 11 N py
103 2.861721 4 C py 17 2.817791 1 C pz
266 -2.751219 11 N s 499 -2.757348 21 O s
211 2.693448 9 N pz 45 2.546167 2 C py
Vector 96 Occ=0.000000D+00 E= 1.241965D-01
MO Center= 5.2D-01, -4.6D-02, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.303448 11 N py 470 5.103980 20 O s
353 4.311791 14 N s 499 -3.741038 21 O s
101 3.499439 4 C s 15 3.372149 1 C px
16 3.361551 1 C py 160 -3.057214 6 C px
266 -2.854979 11 N s 237 -2.695123 10 C s
Vector 97 Occ=0.000000D+00 E= 1.292951D-01
MO Center= -3.7D-01, 1.2D+00, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.634888 9 N s 266 -8.070150 11 N s
17 -7.003945 1 C pz 382 -5.588183 16 H s
162 5.185814 6 C pz 237 -4.970746 10 C s
46 4.927833 2 C pz 372 4.591147 15 H s
211 4.260608 9 N pz 269 3.899068 11 N pz
Vector 98 Occ=0.000000D+00 E= 1.342979D-01
MO Center= -3.9D-02, 4.4D-01, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.873749 1 C py 101 17.600700 4 C s
266 -8.863736 11 N s 160 -8.563858 6 C px
237 -8.499320 10 C s 132 6.808226 5 C py
208 -6.520961 9 N s 43 -5.385062 2 C s
295 5.280810 12 N s 74 5.191026 3 C py
Vector 99 Occ=0.000000D+00 E= 1.354841D-01
MO Center= -7.9D-01, -5.3D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.110189 2 C px 15 -6.634588 1 C px
567 -5.666691 24 O s 73 -5.380834 3 C px
101 5.068133 4 C s 132 5.004775 5 C py
103 -4.794087 4 C py 16 4.688732 1 C py
45 -4.630853 2 C py 538 4.648031 23 O s
Vector 100 Occ=0.000000D+00 E= 1.364536D-01
MO Center= -4.4D-01, 4.2D-01, -8.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.784106 11 N s 16 -9.253769 1 C py
101 -9.012267 4 C s 208 -6.970631 9 N s
162 5.997679 6 C pz 382 4.610337 16 H s
133 -4.349742 5 C pz 17 -4.223769 1 C pz
104 4.023593 4 C pz 237 3.930680 10 C s
Vector 101 Occ=0.000000D+00 E= 1.460604D-01
MO Center= -6.3D-01, 7.8D-01, -2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.136296 1 C py 208 -11.461587 9 N s
160 -10.163644 6 C px 101 10.039314 4 C s
353 8.439559 14 N s 237 -8.164419 10 C s
15 6.253537 1 C px 74 5.412138 3 C py
43 -5.074928 2 C s 162 4.979471 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.478975D-01
MO Center= -3.3D-01, -2.2D-01, -7.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.203931 1 C py 101 11.018531 4 C s
44 9.554020 2 C px 15 -7.999938 1 C px
132 7.577536 5 C py 237 -7.185341 10 C s
102 5.807707 4 C px 266 -5.769158 11 N s
159 -5.653357 6 C s 295 5.547368 12 N s
Vector 103 Occ=0.000000D+00 E= 1.547681D-01
MO Center= -2.8D-01, -5.0D-01, -5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.207922 1 C px 44 -4.875764 2 C px
131 4.844416 5 C px 160 -4.675234 6 C px
188 -4.535905 8 H s 567 4.063678 24 O s
353 3.924689 14 N s 46 -3.633805 2 C pz
296 3.553028 12 N px 295 -3.320887 12 N s
Vector 104 Occ=0.000000D+00 E= 1.556716D-01
MO Center= 4.7D-01, 3.1D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.427152 14 N s 266 8.737962 11 N s
208 -8.370586 9 N s 237 -7.702459 10 C s
160 -5.939945 6 C px 499 -5.659811 21 O s
470 5.581763 20 O s 269 -4.478525 11 N pz
103 4.301690 4 C py 268 4.317411 11 N py
Vector 105 Occ=0.000000D+00 E= 1.586402D-01
MO Center= 4.4D-01, 7.1D-01, -9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.744554 2 C py 44 -6.161007 2 C px
441 -5.884516 19 O s 16 -5.565350 1 C py
353 5.486900 14 N s 295 -5.256592 12 N s
392 -5.114597 17 H s 101 -4.606483 4 C s
74 -4.451661 3 C py 132 -4.219081 5 C py
Vector 106 Occ=0.000000D+00 E= 1.659490D-01
MO Center= -3.0D-01, 3.7D-01, -1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.607407 1 C py 101 13.607537 4 C s
266 -9.728790 11 N s 295 -8.655496 12 N s
74 8.032693 3 C py 132 7.031913 5 C py
160 -6.432139 6 C px 237 -5.564679 10 C s
441 -4.812553 19 O s 103 -4.727814 4 C py
Vector 107 Occ=0.000000D+00 E= 1.722319D-01
MO Center= 7.4D-01, 1.7D-01, -2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.149134 18 O s 208 -5.888873 9 N s
266 5.906586 11 N s 46 -5.836307 2 C pz
355 4.615808 14 N py 103 -4.206785 4 C py
538 -4.138843 23 O s 441 -4.046094 19 O s
353 -3.874092 14 N s 237 -3.714224 10 C s
Vector 108 Occ=0.000000D+00 E= 1.764735D-01
MO Center= -7.2D-01, -2.7D-03, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.373078 6 C px 208 11.740433 9 N s
353 -10.215230 14 N s 266 -6.926690 11 N s
17 -6.219694 1 C pz 15 -5.186695 1 C px
211 4.169955 9 N pz 45 -3.975719 2 C py
412 3.933095 18 O s 268 3.762884 11 N py
Vector 109 Occ=0.000000D+00 E= 1.806171D-01
MO Center= -2.3D-01, -1.4D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.650672 12 N s 103 -9.932330 4 C py
266 9.804470 11 N s 44 8.588355 2 C px
45 -7.751303 2 C py 162 -7.335291 6 C pz
353 -6.732014 14 N s 17 6.552887 1 C pz
74 6.448045 3 C py 160 5.765212 6 C px
Vector 110 Occ=0.000000D+00 E= 1.827748D-01
MO Center= -4.7D-01, -4.2D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.834411 12 N s 16 14.838001 1 C py
44 13.623689 2 C px 101 13.079319 4 C s
266 -11.449052 11 N s 46 -9.110584 2 C pz
159 -7.336725 6 C s 237 -7.306781 10 C s
538 -7.270027 23 O s 43 -7.049034 2 C s
Vector 111 Occ=0.000000D+00 E= 1.857234D-01
MO Center= -3.2D-01, -8.1D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.627773 9 N s 17 -9.318678 1 C pz
15 -8.355891 1 C px 295 8.326214 12 N s
44 7.669282 2 C px 16 -7.507145 1 C py
162 6.684720 6 C pz 355 5.566857 14 N py
160 5.301830 6 C px 101 -5.264737 4 C s
Vector 112 Occ=0.000000D+00 E= 1.864062D-01
MO Center= -8.4D-02, -7.9D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.607100 14 N s 160 -12.298547 6 C px
295 -8.167270 12 N s 162 6.963655 6 C pz
161 -6.465850 6 C py 132 6.332060 5 C py
44 -6.160098 2 C px 74 6.092528 3 C py
103 -5.523742 4 C py 15 4.988675 1 C px
Vector 113 Occ=0.000000D+00 E= 1.959457D-01
MO Center= -2.1D-01, 6.1D-01, -3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.140104 10 C s 266 14.567630 11 N s
101 -13.459073 4 C s 16 -12.822413 1 C py
208 -11.231278 9 N s 160 8.547054 6 C px
353 -7.244432 14 N s 162 -6.972495 6 C pz
132 -6.235336 5 C py 17 5.547474 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.089017D-01
MO Center= 1.1D+00, -9.8D-02, 7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 15.945429 14 N s 16 -12.111921 1 C py
101 -11.737455 4 C s 266 10.992084 11 N s
160 -9.890100 6 C px 412 -7.021608 18 O s
72 -5.969781 3 C s 237 5.766591 10 C s
268 -5.710243 11 N py 15 5.609985 1 C px
Vector 115 Occ=0.000000D+00 E= 2.095484D-01
MO Center= 5.7D-02, -1.7D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.097514 1 C py 101 14.480480 4 C s
295 -9.116175 12 N s 208 -9.032826 9 N s
237 -8.699629 10 C s 132 6.377287 5 C py
353 -5.949127 14 N s 72 5.181417 3 C s
74 5.118993 3 C py 14 5.020941 1 C s
Vector 116 Occ=0.000000D+00 E= 2.150049D-01
MO Center= -1.6D-01, -2.9D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.734316 1 C py 101 10.697220 4 C s
17 -8.705670 1 C pz 44 7.504301 2 C px
266 -7.197782 11 N s 295 7.112656 12 N s
353 -5.631154 14 N s 162 5.353635 6 C pz
132 5.002207 5 C py 46 4.437816 2 C pz
Vector 117 Occ=0.000000D+00 E= 2.193426D-01
MO Center= 4.8D-01, -6.6D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.674336 2 C px 295 8.402539 12 N s
46 -6.491802 2 C pz 15 -6.143267 1 C px
17 6.161509 1 C pz 188 -5.618464 8 H s
131 4.959820 5 C px 45 -4.779588 2 C py
237 4.656793 10 C s 161 -4.164471 6 C py
Vector 118 Occ=0.000000D+00 E= 2.240672D-01
MO Center= -9.2D-03, -3.1D-01, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.230168 1 C py 101 10.460184 4 C s
44 7.414639 2 C px 353 6.327490 14 N s
74 5.976163 3 C py 237 -5.954467 10 C s
266 -5.668419 11 N s 295 5.436788 12 N s
538 -5.150957 23 O s 208 -4.797823 9 N s
Vector 119 Occ=0.000000D+00 E= 2.281444D-01
MO Center= -2.4D-01, -4.9D-01, 4.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.929871 1 C py 15 -9.977755 1 C px
101 9.361767 4 C s 44 9.026121 2 C px
17 -8.767358 1 C pz 266 -8.605361 11 N s
160 7.241979 6 C px 46 6.418210 2 C pz
159 -6.342703 6 C s 178 5.580818 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315192D-01
MO Center= -3.2D-01, 6.2D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.882777 14 N s 17 -7.782492 1 C pz
160 -6.801277 6 C px 237 6.622485 10 C s
162 5.942221 6 C pz 295 5.295610 12 N s
161 -5.224350 6 C py 470 -5.134911 20 O s
266 -5.090148 11 N s 46 4.780965 2 C pz
Vector 121 Occ=0.000000D+00 E= 2.397129D-01
MO Center= -1.7D-01, 1.3D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.520305 6 C px 16 -12.457884 1 C py
101 -9.570126 4 C s 353 -9.145399 14 N s
15 -8.799435 1 C px 131 -6.774084 5 C px
43 6.374761 2 C s 161 4.297453 6 C py
44 4.043583 2 C px 132 -3.922810 5 C py
Vector 122 Occ=0.000000D+00 E= 2.430473D-01
MO Center= -6.9D-01, -1.3D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.156602 1 C py 237 -10.424366 10 C s
45 10.211952 2 C py 103 8.961199 4 C py
101 6.916792 4 C s 297 -5.746872 12 N py
74 -5.640827 3 C py 208 -5.002064 9 N s
132 4.718233 5 C py 538 3.741635 23 O s
Vector 123 Occ=0.000000D+00 E= 2.494545D-01
MO Center= -1.0D+00, 1.9D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.882570 1 C px 44 -8.609773 2 C px
101 -5.282105 4 C s 296 5.208632 12 N px
73 5.031411 3 C px 16 -4.873319 1 C py
266 4.594358 11 N s 160 -4.422055 6 C px
132 -4.146911 5 C py 161 4.131800 6 C py
Vector 124 Occ=0.000000D+00 E= 2.517618D-01
MO Center= -4.9D-01, -1.4D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.002542 1 C py 237 -10.508759 10 C s
101 10.293431 4 C s 17 -10.179879 1 C pz
162 9.126654 6 C pz 295 7.424639 12 N s
44 6.717723 2 C px 297 6.709517 12 N py
74 6.288016 3 C py 131 5.966076 5 C px
Vector 125 Occ=0.000000D+00 E= 2.586007D-01
MO Center= 4.6D-01, -6.9D-01, -9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.233507 11 N s 16 -10.932172 1 C py
101 -10.408836 4 C s 132 -10.327007 5 C py
237 -9.972716 10 C s 17 -7.618030 1 C pz
43 6.762291 2 C s 159 6.082331 6 C s
74 -5.307534 3 C py 161 4.718105 6 C py
Vector 126 Occ=0.000000D+00 E= 2.603076D-01
MO Center= -1.3D-02, -5.8D-01, -2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.343275 1 C py 101 22.908754 4 C s
208 -18.962112 9 N s 160 -13.151640 6 C px
17 12.538895 1 C pz 15 12.308348 1 C px
131 11.757837 5 C px 74 11.376920 3 C py
237 -10.205125 10 C s 46 -9.177981 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.628005D-01
MO Center= -3.1D-01, -1.9D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.702165 1 C py 237 -15.985806 10 C s
101 15.541054 4 C s 266 -9.180596 11 N s
295 -8.524235 12 N s 132 6.803767 5 C py
45 5.884597 2 C py 14 5.325969 1 C s
17 5.285275 1 C pz 72 5.143503 3 C s
Vector 128 Occ=0.000000D+00 E= 2.702415D-01
MO Center= 7.8D-02, 4.2D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.150300 9 N s 237 -9.721395 10 C s
44 -8.722535 2 C px 15 6.637276 1 C px
16 -6.624287 1 C py 295 -6.583557 12 N s
266 -6.460956 11 N s 46 5.183204 2 C pz
132 -4.950924 5 C py 73 4.807651 3 C px
Vector 129 Occ=0.000000D+00 E= 2.784001D-01
MO Center= -3.4D-01, 1.2D-01, 7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.513931 1 C pz 46 -13.459863 2 C pz
162 -12.155039 6 C pz 237 -8.566227 10 C s
295 7.706601 12 N s 266 -7.662708 11 N s
15 6.831073 1 C px 233 -6.810911 10 C s
353 -6.363560 14 N s 211 -5.829278 9 N pz
Vector 130 Occ=0.000000D+00 E= 2.788786D-01
MO Center= 7.6D-02, -1.2D+00, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.601252 9 N s 44 -5.432603 2 C px
161 -4.808344 6 C py 104 4.614242 4 C pz
103 -4.478581 4 C py 499 4.450274 21 O s
297 4.376513 12 N py 266 -4.284105 11 N s
16 -4.085001 1 C py 74 4.061549 3 C py
Vector 131 Occ=0.000000D+00 E= 2.853125D-01
MO Center= -2.9D-02, 2.4D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.418420 9 N s 16 -18.319360 1 C py
101 -15.674507 4 C s 353 14.979938 14 N s
15 -14.402649 1 C px 161 -10.923685 6 C py
355 7.089925 14 N py 131 -6.874691 5 C px
160 6.527672 6 C px 441 -6.410506 19 O s
Vector 132 Occ=0.000000D+00 E= 2.904471D-01
MO Center= 5.2D-01, -2.5D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.143190 14 N s 161 -8.126340 6 C py
441 -6.954496 19 O s 355 6.601158 14 N py
14 -5.753978 1 C s 73 5.732544 3 C px
237 5.692177 10 C s 268 -5.229551 11 N py
44 -5.157226 2 C px 162 5.153156 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.936099D-01
MO Center= -3.2D-01, -1.4D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 11.750347 3 C px 131 8.705935 5 C px
15 8.342507 1 C px 353 -7.124050 14 N s
102 -6.733386 4 C px 178 6.150025 7 H s
44 -5.360813 2 C px 295 5.024384 12 N s
266 4.991689 11 N s 160 -4.651270 6 C px
Vector 134 Occ=0.000000D+00 E= 2.960443D-01
MO Center= -2.2D-01, -6.3D-01, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.825041 5 C px 266 8.215013 11 N s
208 -7.728292 9 N s 188 -7.254871 8 H s
295 -6.476726 12 N s 102 -6.179859 4 C px
73 6.132677 3 C px 132 -5.674990 5 C py
45 5.463778 2 C py 103 5.344909 4 C py
Vector 135 Occ=0.000000D+00 E= 2.978521D-01
MO Center= -1.0D+00, -7.9D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.233566 1 C py 101 14.718705 4 C s
208 -14.075643 9 N s 15 11.552946 1 C px
160 -10.926825 6 C px 295 10.393148 12 N s
43 -8.323289 2 C s 131 7.060769 5 C px
237 -6.301070 10 C s 162 5.944472 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.026636D-01
MO Center= 6.8D-01, -6.1D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.073427 14 N s 15 -6.807484 1 C px
355 -5.281757 14 N py 412 -5.100856 18 O s
44 4.869482 2 C px 160 4.795460 6 C px
266 4.774036 11 N s 208 -4.234577 9 N s
10 3.875748 1 C s 354 -3.734031 14 N px
Vector 137 Occ=0.000000D+00 E= 3.122279D-01
MO Center= 8.1D-01, 9.4D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.255349 9 N s 266 -15.819653 11 N s
237 -7.410087 10 C s 269 5.709121 11 N pz
268 5.186336 11 N py 353 4.288907 14 N s
412 -3.861908 18 O s 211 3.641331 9 N pz
355 -3.373010 14 N py 470 3.122874 20 O s
Vector 138 Occ=0.000000D+00 E= 3.140637D-01
MO Center= -6.0D-01, 5.4D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.110631 12 N s 208 10.549260 9 N s
266 -9.549171 11 N s 15 8.240368 1 C px
296 6.542969 12 N px 44 -5.920796 2 C px
353 -5.947034 14 N s 39 -5.522397 2 C s
237 -5.317714 10 C s 73 5.236892 3 C px
Vector 139 Occ=0.000000D+00 E= 3.149984D-01
MO Center= -2.3D-01, -6.0D-01, 2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.041263 1 C py 101 13.156954 4 C s
208 -10.630623 9 N s 160 -9.585023 6 C px
43 -9.311694 2 C s 15 9.229995 1 C px
74 8.851946 3 C py 353 8.524532 14 N s
295 8.028465 12 N s 296 7.998118 12 N px
Vector 140 Occ=0.000000D+00 E= 3.176961D-01
MO Center= 5.5D-01, -7.4D-02, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.716117 11 N s 161 -8.452565 6 C py
210 -7.922925 9 N py 354 6.159086 14 N px
132 5.448810 5 C py 160 -4.277323 6 C px
73 -4.141286 3 C px 101 -4.006750 4 C s
324 3.680798 13 O s 155 3.313320 6 C s
Vector 141 Occ=0.000000D+00 E= 3.212568D-01
MO Center= 1.3D-03, 2.5D-01, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.811721 9 N s 266 -10.676704 11 N s
44 10.554425 2 C px 15 -9.659059 1 C px
17 -8.231609 1 C pz 160 7.507527 6 C px
45 -7.430241 2 C py 295 6.899453 12 N s
269 6.668765 11 N pz 161 -6.371726 6 C py
Vector 142 Occ=0.000000D+00 E= 3.253322D-01
MO Center= 4.3D-01, 8.8D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 36.926515 11 N s 208 -19.191247 9 N s
211 -12.109107 9 N pz 161 -9.061687 6 C py
101 -9.004996 4 C s 269 -8.714025 11 N pz
268 -8.188137 11 N py 103 -5.831932 4 C py
210 -5.023452 9 N py 14 -4.934073 1 C s
Vector 143 Occ=0.000000D+00 E= 3.329784D-01
MO Center= 1.3D-01, 1.4D+00, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.661606 11 N s 237 -8.098573 10 C s
101 -7.181509 4 C s 211 -7.177775 9 N pz
295 6.870430 12 N s 16 -5.645568 1 C py
131 -3.942490 5 C px 17 3.838350 1 C pz
240 -3.611051 10 C pz 538 -3.501025 23 O s
Vector 144 Occ=0.000000D+00 E= 3.356596D-01
MO Center= -5.7D-01, 1.1D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.596592 9 N py 101 13.849456 4 C s
237 -13.082836 10 C s 266 -12.912387 11 N s
16 9.990745 1 C py 160 -9.417602 6 C px
353 8.599163 14 N s 45 8.214290 2 C py
44 8.021194 2 C px 208 -7.389647 9 N s
Vector 145 Occ=0.000000D+00 E= 3.398827D-01
MO Center= -4.3D-01, -6.1D-01, -9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.597621 3 C py 295 -6.165924 12 N s
160 -6.027571 6 C px 266 5.324247 11 N s
15 4.936901 1 C px 441 4.704054 19 O s
131 4.456023 5 C px 353 -4.396382 14 N s
268 -4.192102 11 N py 355 -4.165141 14 N py
Vector 146 Occ=0.000000D+00 E= 3.474553D-01
MO Center= 3.9D-01, -2.1D-01, -5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.612368 11 N s 16 -36.907311 1 C py
101 -35.893157 4 C s 160 14.028016 6 C px
14 -10.776838 1 C s 43 10.421934 2 C s
159 10.451565 6 C s 211 -9.830944 9 N pz
237 9.428235 10 C s 132 -9.299682 5 C py
Vector 147 Occ=0.000000D+00 E= 3.489573D-01
MO Center= 2.1D-01, -4.0D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.117393 10 C s 266 -9.469679 11 N s
208 9.358369 9 N s 353 -9.229120 14 N s
15 8.460321 1 C px 441 7.965252 19 O s
355 -7.734797 14 N py 354 6.564889 14 N px
44 -6.233782 2 C px 160 -6.242139 6 C px
Vector 148 Occ=0.000000D+00 E= 3.561399D-01
MO Center= 6.4D-01, -2.7D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.628764 6 C px 16 -10.947320 1 C py
208 6.417514 9 N s 15 -6.105513 1 C px
43 5.913702 2 C s 355 5.639071 14 N py
101 -5.254638 4 C s 324 -5.244505 13 O s
103 -4.888434 4 C py 131 -4.771476 5 C px
Vector 149 Occ=0.000000D+00 E= 3.603850D-01
MO Center= -1.2D+00, -1.7D-01, -5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.482899 11 N s 44 15.667221 2 C px
208 -14.476815 9 N s 16 14.224358 1 C py
353 12.291293 14 N s 45 -12.155065 2 C py
159 -9.830999 6 C s 15 -9.286943 1 C px
74 6.950687 3 C py 211 -6.493892 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.641705D-01
MO Center= 1.3D-01, 8.8D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.258800 11 N s 208 -19.178681 9 N s
211 -13.443237 9 N pz 295 12.204426 12 N s
101 -10.963205 4 C s 160 -9.388093 6 C px
268 -9.120177 11 N py 45 -7.210059 2 C py
16 -7.152926 1 C py 15 6.973239 1 C px
Vector 151 Occ=0.000000D+00 E= 3.690069D-01
MO Center= -9.7D-02, 5.2D-01, 8.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.382814 10 C s 16 -10.772577 1 C py
208 10.108867 9 N s 101 -7.915263 4 C s
160 7.912516 6 C px 210 7.197409 9 N py
268 -6.790152 11 N py 266 -6.714339 11 N s
353 -6.674476 14 N s 45 -5.887568 2 C py
Vector 152 Occ=0.000000D+00 E= 3.705330D-01
MO Center= 4.7D-01, 2.9D-02, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.761138 1 C py 266 -16.137923 11 N s
103 14.963374 4 C py 101 13.610036 4 C s
161 12.195911 6 C py 45 10.177928 2 C py
297 -9.787352 12 N py 295 -9.567565 12 N s
538 8.190359 23 O s 14 7.036412 1 C s
Vector 153 Occ=0.000000D+00 E= 3.778489D-01
MO Center= -2.6D-01, -4.4D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.651648 2 C py 295 -11.384935 12 N s
103 11.224275 4 C py 16 11.146564 1 C py
208 -9.134013 9 N s 74 -7.345505 3 C py
17 6.893412 1 C pz 101 6.271334 4 C s
355 -5.956650 14 N py 441 5.806228 19 O s
Vector 154 Occ=0.000000D+00 E= 3.841459D-01
MO Center= 9.5D-02, 9.9D-01, 7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.893824 1 C py 101 26.847449 4 C s
208 -26.486100 9 N s 266 -21.144519 11 N s
103 14.119853 4 C py 45 11.217380 2 C py
72 9.756182 3 C s 499 9.502049 21 O s
161 9.164592 6 C py 353 -9.107555 14 N s
Vector 155 Occ=0.000000D+00 E= 3.878978D-01
MO Center= 1.9D-01, 6.7D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 50.963399 11 N s 101 -40.010909 4 C s
16 -35.292646 1 C py 237 19.532038 10 C s
211 -17.021084 9 N pz 132 -13.814822 5 C py
208 -13.768246 9 N s 268 -13.710519 11 N py
44 -13.096169 2 C px 14 -13.008794 1 C s
Vector 156 Occ=0.000000D+00 E= 3.948728D-01
MO Center= -7.9D-01, 1.6D-02, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.203853 1 C py 295 26.678660 12 N s
101 26.185503 4 C s 160 -18.357866 6 C px
43 -13.777725 2 C s 266 -13.298195 11 N s
353 12.315476 14 N s 567 -12.046454 24 O s
15 10.082308 1 C px 132 9.999673 5 C py
Vector 157 Occ=0.000000D+00 E= 4.023621D-01
MO Center= 5.2D-01, 5.8D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.861124 1 C py 208 -21.510718 9 N s
353 -15.222425 14 N s 101 15.037565 4 C s
160 -11.484333 6 C px 15 11.404204 1 C px
470 -10.662333 20 O s 268 -8.317988 11 N py
131 7.344842 5 C px 74 6.740131 3 C py
Vector 158 Occ=0.000000D+00 E= 4.082405D-01
MO Center= 3.8D-01, 7.2D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.774820 14 N s 208 -22.881889 9 N s
16 19.038459 1 C py 44 13.712312 2 C px
101 12.514748 4 C s 17 11.285240 1 C pz
441 -10.034114 19 O s 160 -9.472833 6 C px
266 9.473657 11 N s 132 8.263574 5 C py
Vector 159 Occ=0.000000D+00 E= 4.145641D-01
MO Center= -4.0D-01, 5.6D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.673988 12 N s 160 18.743997 6 C px
44 16.538026 2 C px 15 -16.041686 1 C px
208 15.637229 9 N s 101 -12.612849 4 C s
16 -11.547793 1 C py 296 -11.430035 12 N px
353 -11.179652 14 N s 567 -10.976315 24 O s
Vector 160 Occ=0.000000D+00 E= 4.169795D-01
MO Center= 5.2D-01, 1.8D-01, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.613913 9 N s 353 22.779167 14 N s
16 -19.220155 1 C py 101 -13.567740 4 C s
266 -12.080589 11 N s 237 11.560921 10 C s
295 10.737091 12 N s 269 9.449081 11 N pz
412 -9.130054 18 O s 499 7.327051 21 O s
Vector 161 Occ=0.000000D+00 E= 4.277703D-01
MO Center= -2.3D-01, 1.2D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.047477 11 N s 101 -13.064413 4 C s
353 -12.893527 14 N s 211 -12.198866 9 N pz
16 -11.625484 1 C py 160 10.019995 6 C px
295 9.455021 12 N s 210 9.361328 9 N py
17 9.267874 1 C pz 567 -8.497411 24 O s
Vector 162 Occ=0.000000D+00 E= 4.389384D-01
MO Center= -3.9D-01, 1.0D-02, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.876164 6 C px 266 -10.560160 11 N s
15 -9.398249 1 C px 44 8.581845 2 C px
237 7.837538 10 C s 17 6.755254 1 C pz
162 -6.721326 6 C pz 68 -5.688842 3 C s
356 5.267766 14 N pz 45 -5.149271 2 C py
Vector 163 Occ=0.000000D+00 E= 4.452842D-01
MO Center= 9.5D-02, 1.5D-01, -5.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 11.651483 20 O s 16 -10.743311 1 C py
101 -10.359380 4 C s 266 10.301959 11 N s
499 -8.883938 21 O s 237 -7.527420 10 C s
155 7.170546 6 C s 39 6.930369 2 C s
74 -6.880309 3 C py 160 6.776032 6 C px
Vector 164 Occ=0.000000D+00 E= 4.481951D-01
MO Center= -6.9D-02, -1.9D-02, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.203801 11 N s 101 -14.373931 4 C s
44 -14.011453 2 C px 470 -13.545758 20 O s
74 -9.970631 3 C py 17 -9.526189 1 C pz
46 9.370394 2 C pz 16 -9.112979 1 C py
160 -8.690251 6 C px 15 7.782949 1 C px
Vector 165 Occ=0.000000D+00 E= 4.590122D-01
MO Center= -2.7D-01, -4.8D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.236607 1 C py 101 14.400334 4 C s
208 -13.007938 9 N s 538 -7.503282 23 O s
441 7.187809 19 O s 237 -7.012631 10 C s
74 5.224471 3 C py 72 5.189090 3 C s
324 -4.579762 13 O s 355 -4.239540 14 N py
Vector 166 Occ=0.000000D+00 E= 4.640280D-01
MO Center= 1.5D-01, -7.0D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.663813 12 N s 266 12.805628 11 N s
441 -11.518789 19 O s 353 10.835264 14 N s
10 -8.822049 1 C s 499 -8.180732 21 O s
538 -7.715822 23 O s 237 -7.472698 10 C s
355 7.453312 14 N py 68 -7.409352 3 C s
Vector 167 Occ=0.000000D+00 E= 4.667687D-01
MO Center= -1.2D+00, -1.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 15.852092 23 O s 295 -12.688373 12 N s
567 -8.225235 24 O s 297 -8.015020 12 N py
45 7.897618 2 C py 44 -7.520849 2 C px
298 -6.846770 12 N pz 160 -6.696077 6 C px
208 -6.210690 9 N s 15 6.042488 1 C px
Vector 168 Occ=0.000000D+00 E= 4.758582D-01
MO Center= 1.5D-01, 2.1D-01, 2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.501399 9 N py 353 12.806184 14 N s
538 11.429980 23 O s 160 -10.150787 6 C px
295 -9.504500 12 N s 441 -9.539141 19 O s
16 9.004024 1 C py 101 8.447824 4 C s
39 7.099347 2 C s 268 -7.056964 11 N py
Vector 169 Occ=0.000000D+00 E= 4.788461D-01
MO Center= -2.7D-01, -6.6D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.516557 19 O s 567 -13.145820 24 O s
295 10.954360 12 N s 44 10.800677 2 C px
16 9.458549 1 C py 297 -9.011922 12 N py
68 -8.828736 3 C s 538 8.237776 23 O s
412 -7.912940 18 O s 208 -7.254721 9 N s
Vector 170 Occ=0.000000D+00 E= 4.834147D-01
MO Center= 3.8D-01, -2.7D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.071202 11 N s 412 -15.851670 18 O s
160 -13.367543 6 C px 15 10.617435 1 C px
470 -10.665315 20 O s 353 10.544196 14 N s
441 10.115272 19 O s 567 9.934136 24 O s
208 -9.235892 9 N s 355 -9.259050 14 N py
Vector 171 Occ=0.000000D+00 E= 4.938485D-01
MO Center= -3.5D-01, 5.7D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.954342 11 N s 16 -23.290368 1 C py
101 -21.542296 4 C s 499 -16.914612 21 O s
268 11.847269 11 N py 470 10.427307 20 O s
538 9.629329 23 O s 237 9.279089 10 C s
210 -9.161670 9 N py 567 -8.586102 24 O s
Vector 172 Occ=0.000000D+00 E= 5.013150D-01
MO Center= -4.7D-01, 1.1D-01, -3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 12.720801 24 O s 295 -10.511203 12 N s
499 -10.260119 21 O s 266 8.850149 11 N s
44 -8.652353 2 C px 237 8.483589 10 C s
101 -8.385199 4 C s 16 -8.140464 1 C py
470 7.309418 20 O s 296 6.991757 12 N px
center of mass
--------------
x = -0.06271124 y = -0.03049272 z = 0.03193985
moments of inertia (a.u.)
------------------
4061.881509683787 -156.893894206400 558.228800040002
-156.893894206400 3681.733113775604 -528.955867375598
558.228800040002 -528.955867375598 6166.248921666805
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.216476 4.807041 4.807041 -9.830557
1 0 1 0 -2.197855 1.735963 1.735963 -5.669781
1 0 0 1 -1.573961 -0.385479 -0.385479 -0.803002
2 2 0 0 -88.953648 -777.961685 -777.961685 1466.969721
2 1 1 0 -5.259328 -38.100243 -38.100243 70.941158
2 1 0 1 0.828835 140.538868 140.538868 -280.248901
2 0 2 0 -67.847068 -901.569662 -901.569662 1735.292257
2 0 1 1 -3.800292 -128.751935 -128.751935 253.703578
2 0 0 2 -79.299323 -243.600933 -243.600933 407.902542
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.148406 0.123426 -0.334712 0.000232 0.000308 -0.000518
2 C -2.419321 -1.130746 0.222289 -0.000663 -0.000411 0.000332
3 C -2.679761 -3.725641 0.086295 0.000275 -0.000099 -0.000120
4 C -0.600262 -5.205904 -0.542257 -0.000086 0.000237 0.000078
5 C 1.691288 -4.049292 -1.099361 -0.000554 -0.000428 0.000243
6 C 1.861672 -1.440372 -1.037907 0.000065 0.000038 0.000187
7 H -4.480186 -4.591838 0.485286 0.000168 0.000150 -0.000029
8 H 3.348675 -5.136168 -1.589804 -0.000073 0.000095 -0.000083
9 N 0.132531 2.774795 -0.194533 0.000017 0.000123 -0.000355
10 C -0.782509 4.527393 -2.113583 -0.000302 -0.000622 0.000017
11 N 0.918804 3.764200 2.094372 -0.000046 0.000198 0.000466
12 N -4.710439 0.291394 0.988010 -0.000659 -0.000313 -0.000384
13 O -0.935095 -7.741520 -0.593638 -0.000004 -0.000047 0.000008
14 N 4.333737 -0.356547 -1.776177 0.000989 -0.001360 0.000549
15 H -2.398072 5.595917 -1.421588 0.000245 0.000222 0.000069
16 H -1.317060 3.413667 -3.752687 -0.000030 0.000115 -0.000210
17 H 0.718796 5.822268 -2.651771 -0.000023 0.000091 -0.000181
18 O 6.214113 -1.515171 -1.112067 -0.000846 0.000786 -0.000425
19 O 4.319403 1.569393 -3.049758 0.000289 0.000680 -0.000284
20 O 1.583349 2.243697 3.710963 0.000163 -0.000485 0.000356
21 O 0.914986 6.062277 2.268572 0.000032 0.000477 -0.000016
22 H 0.617595 -8.594400 -1.010309 0.000215 -0.000144 -0.000078
23 O -4.427384 2.241079 2.185706 -0.000121 0.000132 0.000139
24 O -6.741740 -0.620919 0.374171 0.000717 0.000257 0.000238
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.42 |
----------------------------------------
| WALL | 0.04 | 64.67 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 23 -1015.93173775 -3.8D-06 0.00121 0.00022 0.01205 0.04078 8885.3
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 1.40409 0.00059
2 Stretch 1 6 1.39811 0.00011
3 Stretch 1 9 1.41285 0.00013
4 Stretch 2 3 1.38193 0.00000
5 Stretch 2 12 1.48340 0.00009
6 Stretch 3 4 1.39110 -0.00009
7 Stretch 3 7 1.07815 -0.00022
8 Stretch 4 5 1.38997 -0.00030
9 Stretch 4 13 1.35371 0.00016
10 Stretch 5 6 1.38390 0.00023
11 Stretch 5 8 1.08045 -0.00009
12 Stretch 6 14 1.48083 0.00046
13 Stretch 9 10 1.45804 0.00013
14 Stretch 9 11 1.38360 0.00082
15 Stretch 10 15 1.08844 -0.00005
16 Stretch 10 16 1.08614 0.00011
17 Stretch 10 17 1.08710 0.00009
18 Stretch 11 20 1.22592 0.00061
19 Stretch 11 21 1.21958 0.00047
20 Stretch 12 23 1.22008 0.00017
21 Stretch 12 24 1.22231 -0.00080
22 Stretch 13 22 0.96302 0.00027
23 Stretch 14 18 1.22047 -0.00121
24 Stretch 14 19 1.22187 0.00072
25 Bend 1 2 3 122.96301 -0.00016
26 Bend 1 2 12 121.13512 0.00016
27 Bend 1 6 5 123.17216 -0.00012
28 Bend 1 6 14 120.86843 0.00011
29 Bend 1 9 10 124.06664 -0.00011
30 Bend 1 9 11 116.96160 -0.00006
31 Bend 2 1 6 115.29313 -0.00022
32 Bend 2 1 9 123.25951 0.00022
33 Bend 2 3 4 119.54330 0.00016
34 Bend 2 3 7 120.02504 -0.00012
35 Bend 2 12 23 118.07082 0.00013
36 Bend 2 12 24 116.47405 -0.00009
37 Bend 3 2 12 115.90101 -0.00001
38 Bend 3 4 5 119.53051 0.00010
39 Bend 3 4 13 117.34835 0.00010
40 Bend 4 3 7 120.42845 -0.00005
41 Bend 4 5 6 119.41518 0.00023
42 Bend 4 5 8 121.65003 -0.00009
43 Bend 4 13 22 110.94374 0.00002
44 Bend 5 4 13 123.11965 -0.00020
45 Bend 5 6 14 115.95926 0.00001
46 Bend 6 1 9 121.44658 0.00000
47 Bend 6 5 8 118.93417 -0.00014
48 Bend 6 14 18 116.72449 0.00008
49 Bend 6 14 19 117.58650 0.00014
50 Bend 9 10 15 110.91410 -0.00002
51 Bend 9 10 16 107.31070 0.00017
52 Bend 9 10 17 109.91946 0.00007
53 Bend 9 11 20 116.66542 -0.00007
54 Bend 9 11 21 116.29554 0.00001
55 Bend 10 9 11 117.96279 0.00018
56 Bend 15 10 16 110.24261 0.00001
57 Bend 15 10 17 109.55450 -0.00011
58 Bend 16 10 17 108.85272 -0.00012
59 Bend 18 14 19 125.65532 -0.00021
60 Bend 20 11 21 127.02663 0.00006
61 Bend 23 12 24 125.45125 -0.00004
62 Torsion 1 2 3 4 2.29991 0.00000
63 Torsion 1 2 3 7 -178.34974 0.00001
64 Torsion 1 2 12 23 -32.20851 -0.00004
65 Torsion 1 2 12 24 148.46900 0.00002
66 Torsion 1 6 5 4 2.73925 -0.00002
67 Torsion 1 6 5 8 -177.54214 -0.00003
68 Torsion 1 6 14 18 142.75029 -0.00002
69 Torsion 1 6 14 19 -39.24030 0.00008
70 Torsion 1 9 10 15 108.92322 0.00012
71 Torsion 1 9 10 16 -11.54601 0.00002
72 Torsion 1 9 10 17 -129.77187 0.00003
73 Torsion 1 9 11 20 8.16826 0.00001
74 Torsion 1 9 11 21 -173.02202 -0.00002
75 Torsion 2 1 6 5 -2.36841 0.00003
76 Torsion 2 1 6 14 177.48973 0.00003
77 Torsion 2 1 9 10 -77.95328 -0.00001
78 Torsion 2 1 9 11 90.29338 0.00001
79 Torsion 2 3 4 5 -1.93590 0.00000
80 Torsion 2 3 4 13 178.49527 0.00001
81 Torsion 3 2 1 6 -0.18084 -0.00001
82 Torsion 3 2 1 9 -179.86412 0.00002
83 Torsion 3 2 12 23 148.11960 -0.00002
84 Torsion 3 2 12 24 -31.20289 0.00004
85 Torsion 3 4 5 6 -0.48023 0.00000
86 Torsion 3 4 5 8 179.80906 0.00002
87 Torsion 3 4 13 22 -178.73791 -0.00001
88 Torsion 4 3 2 12 -178.03482 -0.00002
89 Torsion 4 5 6 14 -177.12533 -0.00002
90 Torsion 5 4 3 7 178.71642 -0.00001
91 Torsion 5 4 13 22 1.71002 0.00000
92 Torsion 5 6 1 9 177.32115 0.00000
93 Torsion 5 6 14 18 -37.38177 -0.00002
94 Torsion 5 6 14 19 140.62764 0.00008
95 Torsion 6 1 2 12 -179.82906 0.00001
96 Torsion 6 1 9 10 102.38238 0.00002
97 Torsion 6 1 9 11 -89.37096 0.00005
98 Torsion 6 5 4 13 179.06250 -0.00001
99 Torsion 7 3 2 12 1.31553 -0.00001
100 Torsion 7 3 4 13 -0.85241 0.00000
101 Torsion 8 5 4 13 -0.64821 0.00001
102 Torsion 8 5 6 14 2.59329 -0.00003
103 Torsion 9 1 2 12 0.48766 0.00004
104 Torsion 9 1 6 14 -2.82071 0.00000
105 Torsion 10 9 11 20 177.15446 0.00000
106 Torsion 10 9 11 21 -4.03582 -0.00003
107 Torsion 11 9 10 15 -59.21466 0.00012
108 Torsion 11 9 10 16 -179.68389 0.00002
109 Torsion 11 9 10 17 62.09025 0.00003
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.32127E-07
Largest S eigenvalue : 5.95348E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.32D-07 5.32D-07 5.60D-07 2.05D-06 4.21D-06 5.95D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 8603.9
Time prior to 1st pass: 8603.9
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9313942261 -2.44D+03 1.81D-04 2.38D-03 8629.1
d= 0,ls=0.0,diis 2 -1015.9317456220 -3.51D-04 2.48D-05 4.23D-05 8650.7
d= 0,ls=0.0,diis 3 -1015.9317416677 3.95D-06 1.70D-05 1.06D-04 8672.3
d= 0,ls=0.0,diis 4 -1015.9317498425 -8.17D-06 6.27D-06 2.14D-05 8694.0
d= 0,ls=0.0,diis 5 -1015.9317517195 -1.88D-06 2.36D-06 2.46D-06 8715.7
d= 0,ls=0.0,diis 6 -1015.9317519456 -2.26D-07 9.53D-07 1.57D-07 8737.4
Total DFT energy = -1015.931751945593
One electron energy = -4216.668375605173
Coulomb energy = 1904.351800864493
Exchange-Corr. energy = -127.865707818922
Nuclear repulsion energy = 1424.250530614009
Numeric. integr. density = 131.999959384912
Total iterative time = 133.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023639D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452890 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273933D+00
MO Center= 1.9D+00, -2.4D-02, -8.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.365455 14 N s 404 0.249171 18 O s
433 0.249102 19 O s 349 0.162266 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273303D+00
MO Center= -2.1D+00, 2.6D-01, 4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.365610 12 N s 530 0.251194 23 O s
559 0.247335 24 O s 291 0.159783 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262337D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401027 11 N s 491 0.250176 21 O s
462 0.239547 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130066D+00
MO Center= -3.4D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505013 13 O s 320 0.349405 13 O s
312 -0.171464 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101463D+00
MO Center= 2.5D+00, -5.7D-02, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.352152 18 O s 433 0.352711 19 O s
408 -0.242139 18 O s 437 0.242435 19 O s
347 0.158068 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100553D+00
MO Center= -2.6D+00, 3.1D-01, 5.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353099 24 O s 530 -0.350245 23 O s
534 -0.246078 23 O s 563 0.244849 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080677D+00
MO Center= 5.8D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350511 21 O s 462 -0.347533 20 O s
466 -0.256709 20 O s 495 0.253728 21 O s
260 0.202981 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015759D+00
MO Center= 9.3D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401584 9 N s 204 0.244494 9 N s
6 0.179073 1 C s
Vector 27 Occ=2.000000D+00 E=-9.414958D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220052 6 C s 35 0.214181 2 C s
122 0.184570 5 C s 64 0.180316 3 C s
200 -0.155863 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768151D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262369 2 C s 151 -0.256583 6 C s
64 0.163800 3 C s 353 0.163130 14 N s
295 -0.161750 12 N s 122 -0.157136 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349360D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278809 4 C s 6 -0.179401 1 C s
64 0.171522 3 C s 122 0.171147 5 C s
Vector 30 Occ=2.000000D+00 E=-7.736784D-01
MO Center= -5.4D-04, 9.9D-01, -4.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.194632 11 N s 229 -0.188950 10 C s
6 -0.178611 1 C s
Vector 31 Occ=2.000000D+00 E=-7.704369D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.314847 10 C s 6 -0.187222 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563110D-01
MO Center= 4.0D-02, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281022 5 C s 64 -0.260821 3 C s
345 -0.160599 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990865D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217991 4 C s 318 0.157383 13 O py
Vector 34 Occ=2.000000D+00 E=-6.492244D-01
MO Center= -2.3D-01, -6.2D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.143912 1 C py 287 0.143925 12 N s
151 0.136788 6 C s
Vector 35 Occ=2.000000D+00 E=-6.392242D-01
MO Center= 1.9D-01, -2.7D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219709 14 N s 408 -0.171510 18 O s
404 -0.166691 18 O s 437 -0.165776 19 O s
433 -0.160444 19 O s
Vector 36 Occ=2.000000D+00 E=-6.185699D-01
MO Center= 3.6D-02, -9.4D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154647 19 O s
Vector 37 Occ=2.000000D+00 E=-5.974194D-01
MO Center= -3.6D-01, -3.7D-01, -7.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.216289 9 N s 534 -0.172424 23 O s
266 -0.157218 11 N s 530 -0.150128 23 O s
Vector 38 Occ=2.000000D+00 E=-5.866935D-01
MO Center= 5.7D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.295605 9 N s 466 -0.258359 20 O s
462 -0.238268 20 O s 258 0.233394 11 N s
495 -0.227756 21 O s 491 -0.204503 21 O s
266 -0.190270 11 N s 262 0.155899 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802383D-01
MO Center= 4.6D-02, -6.2D-03, -6.6D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.210281 9 N s 353 0.159512 14 N s
290 0.152632 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731199D-01
MO Center= -7.1D-01, -3.3D-01, 2.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.199115 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.667665D-01
MO Center= 1.5D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271185 11 N px 255 0.178777 11 N px
263 0.165500 11 N px
Vector 42 Occ=2.000000D+00 E=-5.639070D-01
MO Center= 1.6D+00, -1.3D-01, -6.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241924 14 N pz 435 0.165672 19 O py
437 0.160250 19 O s 344 0.159192 14 N pz
408 -0.157815 18 O s
Vector 43 Occ=2.000000D+00 E=-5.583382D-01
MO Center= -1.9D+00, -6.8D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238659 24 O s 559 0.201003 24 O s
288 0.178525 12 N px 560 -0.171991 24 O px
Vector 44 Occ=2.000000D+00 E=-5.547788D-01
MO Center= -5.6D-02, 1.6D+00, 2.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178725 21 O s 491 0.150163 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492203D-01
MO Center= 9.8D-01, -8.1D-02, -4.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202724 14 N py 437 -0.191565 19 O s
408 0.163918 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311988D-01
MO Center= 5.8D-02, -3.8D-01, 5.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.156855 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158919D-01
MO Center= -2.4D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.170718 20 O s 495 -0.167028 21 O s
260 0.156873 11 N py
Vector 48 Occ=2.000000D+00 E=-4.871291D-01
MO Center= -5.8D-01, -4.0D-01, -7.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155488 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804208D-01
MO Center= -3.2D-01, -2.5D+00, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.230682 13 O pz 101 -0.220787 4 C s
16 -0.212636 1 C py 96 0.199603 4 C pz
323 0.200570 13 O pz 266 0.193873 11 N s
315 0.157162 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.719885D-01
MO Center= -4.3D-02, -9.3D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.136156 3 C px 230 0.136484 10 C px
186 0.130004 8 H s
Vector 51 Occ=2.000000D+00 E=-4.573790D-01
MO Center= -3.4D-01, 1.1D+00, -7.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.196496 10 C px 370 -0.167913 15 H s
Vector 52 Occ=2.000000D+00 E=-4.446817D-01
MO Center= -2.9D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222925 10 C py 380 -0.214240 16 H s
266 0.181566 11 N s 227 0.159564 10 C py
390 0.152815 17 H s 235 0.151013 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360766D-01
MO Center= -4.0D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255175 13 O px 320 -0.221054 13 O s
321 0.200403 13 O px 313 0.178808 13 O px
94 -0.169081 4 C px 98 -0.161621 4 C px
Vector 54 Occ=2.000000D+00 E=-4.147982D-01
MO Center= -2.1D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.255941 11 N s 319 -0.224501 13 O pz
101 -0.206546 4 C s 323 -0.199981 13 O pz
16 -0.187705 1 C py 9 0.159986 1 C pz
154 0.154785 6 C pz 315 -0.153304 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612181D-01
MO Center= -2.6D-02, -6.1D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.190646 18 O py 561 0.180271 24 O py
410 0.173118 18 O py 565 0.164293 24 O py
405 0.150569 18 O px
Vector 56 Occ=2.000000D+00 E=-3.567397D-01
MO Center= 2.2D+00, 1.8D-01, -9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.318770 1 C py 436 0.247238 19 O pz
101 0.238710 4 C s 440 0.227996 19 O pz
407 -0.220304 18 O pz 160 -0.206562 6 C px
411 -0.196232 18 O pz 155 -0.171866 6 C s
432 0.170634 19 O pz 208 -0.159409 9 N s
Vector 57 Occ=2.000000D+00 E=-3.557518D-01
MO Center= -2.0D+00, 5.2D-01, 5.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.226174 23 O pz 531 -0.212202 23 O px
537 0.210772 23 O pz 535 -0.199230 23 O px
562 -0.161601 24 O pz 529 0.156718 23 O pz
39 0.153664 2 C s
Vector 58 Occ=2.000000D+00 E=-3.527343D-01
MO Center= -1.2D+00, 3.6D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.218812 12 N s 44 0.205138 2 C px
562 0.192596 24 O pz 16 0.186145 1 C py
434 0.183078 19 O px 566 0.178654 24 O pz
438 0.169573 19 O px 45 -0.166780 2 C py
531 -0.161578 23 O px 353 0.160692 14 N s
Vector 59 Occ=2.000000D+00 E=-3.501982D-01
MO Center= 8.5D-01, 2.3D-01, -5.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.227640 19 O px 438 0.212265 19 O px
160 -0.169563 6 C px 430 0.159437 19 O px
407 -0.153985 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.444021D-01
MO Center= 4.6D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.404623 9 N s 494 0.279368 21 O pz
498 0.254182 21 O pz 16 -0.227792 1 C py
465 0.211175 20 O pz 490 0.195910 21 O pz
101 -0.191173 4 C s 469 0.182804 20 O pz
461 0.151416 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362422D-01
MO Center= -2.6D-01, -6.0D-02, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.211652 24 O py 565 0.191234 24 O py
406 -0.181189 18 O py 531 0.170919 23 O px
410 -0.160918 18 O py 535 0.159897 23 O px
434 0.156231 19 O px
Vector 62 Occ=2.000000D+00 E=-3.278636D-01
MO Center= 4.1D-01, 2.1D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.283034 20 O px 492 -0.282494 21 O px
467 0.256641 20 O px 496 -0.255670 21 O px
459 0.194831 20 O px 488 -0.194383 21 O px
101 -0.169703 4 C s 208 0.160288 9 N s
16 -0.154198 1 C py
Vector 63 Occ=2.000000D+00 E=-3.201872D-01
MO Center= -3.5D-02, -6.3D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.158676 11 N s 434 -0.155937 19 O px
38 -0.154166 2 C pz 208 -0.152274 9 N s
125 0.150606 5 C pz 438 -0.150055 19 O px
Vector 64 Occ=2.000000D+00 E=-3.178176D-01
MO Center= 3.6D-01, 7.6D-01, 9.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.238138 20 O py 468 0.212384 20 O py
494 -0.209249 21 O pz 10 0.198207 1 C s
266 -0.199036 11 N s 498 -0.196661 21 O pz
460 0.167231 20 O py 469 0.160917 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.975503D-01
MO Center= 9.4D-02, 1.2D+00, 4.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.308004 9 N px 205 0.301999 9 N px
197 0.207419 9 N px 11 -0.163488 1 C px
209 0.150039 9 N px
Vector 66 Occ=2.000000D+00 E=-2.917853D-01
MO Center= 3.1D-02, -3.4D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.175967 1 C pz 319 0.168277 13 O pz
323 0.161353 13 O pz 494 -0.158118 21 O pz
498 -0.151371 21 O pz
Vector 67 Occ=0.000000D+00 E=-1.325686D-01
MO Center= -6.2D-01, -5.4D-01, -8.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.270655 1 C py 101 0.208816 4 C s
294 -0.203681 12 N pz 266 -0.196472 11 N s
129 -0.192288 5 C pz 71 0.185676 3 C pz
290 -0.180751 12 N pz 133 -0.167771 5 C pz
537 0.164748 23 O pz 162 0.162517 6 C pz
Vector 68 Occ=0.000000D+00 E=-1.254030D-01
MO Center= 4.4D-01, -7.6D-02, -3.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.246565 1 C py 352 -0.231289 14 N pz
13 0.227179 1 C pz 101 0.227000 4 C s
348 -0.201408 14 N pz 266 -0.199061 11 N s
294 -0.180832 12 N pz 411 0.181057 18 O pz
210 0.169008 9 N py 440 0.168647 19 O pz
Vector 69 Occ=0.000000D+00 E=-6.550379D-02
MO Center= 4.8D-01, 1.5D+00, 8.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.472964 14 N s 263 0.395895 11 N px
259 0.334183 11 N px 496 -0.241297 21 O px
467 -0.234531 20 O px 255 0.223895 11 N px
160 -0.221079 6 C px 492 -0.206165 21 O px
17 0.197024 1 C pz 463 -0.193900 20 O px
Vector 70 Occ=0.000000D+00 E=-6.078982D-02
MO Center= 1.2D-01, -6.3D-01, -9.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.377345 1 C py 100 -0.341101 4 C pz
17 -0.330173 1 C pz 160 -0.298586 6 C px
208 -0.257906 9 N s 266 0.254713 11 N s
96 -0.237486 4 C pz 13 -0.232966 1 C pz
162 0.224690 6 C pz 101 0.217714 4 C s
Vector 71 Occ=0.000000D+00 E=-5.575554D-02
MO Center= -4.4D-01, -8.0D-01, -1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.500010 6 C pz 133 -0.453090 5 C pz
42 -0.334613 2 C pz 46 -0.309998 2 C pz
158 0.278993 6 C pz 353 0.269233 14 N s
129 -0.260585 5 C pz 75 0.233796 3 C pz
38 -0.217796 2 C pz 71 0.208612 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.064364D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.221256 8 H s 518 1.072438 22 H s
131 -0.875864 5 C px 101 -0.673100 4 C s
517 0.626457 22 H s 160 0.552334 6 C px
103 0.506318 4 C py 295 -0.483382 12 N s
44 -0.459795 2 C px 97 -0.424510 4 C s
Vector 73 Occ=0.000000D+00 E=-1.234809D-02
MO Center= -9.4D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.228575 10 C s 382 -2.222416 16 H s
208 -1.352296 9 N s 178 -1.284625 7 H s
233 1.117626 10 C s 73 -1.031167 3 C px
353 1.009932 14 N s 160 -0.853628 6 C px
44 0.835892 2 C px 392 -0.704504 17 H s
Vector 74 Occ=0.000000D+00 E= 2.377087D-03
MO Center= 6.3D-01, -1.9D+00, -8.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.499259 8 H s 131 -2.764909 5 C px
178 -2.510074 7 H s 73 -2.449015 3 C px
16 -2.309010 1 C py 101 -1.865152 4 C s
237 -1.663056 10 C s 208 1.627990 9 N s
15 -1.588036 1 C px 160 1.443939 6 C px
Vector 75 Occ=0.000000D+00 E= 5.772735D-03
MO Center= -2.3D+00, -1.9D+00, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.015044 7 H s 73 2.833776 3 C px
44 -1.520936 2 C px 72 -1.521819 3 C s
15 1.472329 1 C px 101 -1.174883 4 C s
382 -1.098130 16 H s 131 1.081297 5 C px
353 1.070444 14 N s 160 -1.036632 6 C px
Vector 76 Occ=0.000000D+00 E= 1.101145D-02
MO Center= 3.0D-01, 3.1D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.806545 10 C s 188 3.366602 8 H s
160 2.773311 6 C px 131 -2.721764 5 C px
353 -1.666300 14 N s 392 -1.450791 17 H s
372 -1.438118 15 H s 15 -1.407392 1 C px
295 -1.389807 12 N s 103 -1.374358 4 C py
Vector 77 Occ=0.000000D+00 E= 2.718585D-02
MO Center= 1.9D-01, 7.7D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.146573 16 H s 295 2.700928 12 N s
208 -2.125736 9 N s 17 2.060769 1 C pz
392 -1.867535 17 H s 160 -1.578181 6 C px
46 -1.505249 2 C pz 211 -1.362652 9 N pz
269 -1.351504 11 N pz 372 -1.270441 15 H s
Vector 78 Occ=0.000000D+00 E= 3.316626D-02
MO Center= -3.1D-01, 3.2D-01, -9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.358147 2 C px 160 2.944898 6 C px
295 2.733845 12 N s 392 2.460221 17 H s
353 -2.305763 14 N s 45 -1.937623 2 C py
372 -1.731018 15 H s 178 1.574534 7 H s
188 -1.548227 8 H s 103 -1.075733 4 C py
Vector 79 Occ=0.000000D+00 E= 3.785606D-02
MO Center= -6.3D-01, 1.3D-01, -5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.526266 15 H s 162 1.797780 6 C pz
16 1.731197 1 C py 133 -1.496333 5 C pz
101 1.447596 4 C s 392 -1.368651 17 H s
382 -1.360870 16 H s 295 -1.173426 12 N s
45 1.115461 2 C py 46 1.083065 2 C pz
Vector 80 Occ=0.000000D+00 E= 4.968928D-02
MO Center= -3.9D-01, 8.9D-02, -6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.047721 10 C s 103 3.701343 4 C py
44 -3.142179 2 C px 101 -2.737808 4 C s
132 -2.708775 5 C py 16 -2.315875 1 C py
188 -2.136516 8 H s 15 2.117812 1 C px
518 2.052715 22 H s 372 -2.012192 15 H s
Vector 81 Occ=0.000000D+00 E= 5.673111D-02
MO Center= 4.1D-01, -2.6D+00, -8.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.190684 6 C px 132 2.610413 5 C py
15 -2.461792 1 C px 518 2.418909 22 H s
103 2.313192 4 C py 372 2.163302 15 H s
44 2.014522 2 C px 392 -1.986494 17 H s
208 1.894667 9 N s 324 1.868931 13 O s
Vector 82 Occ=0.000000D+00 E= 6.043563D-02
MO Center= 2.6D-01, -5.4D-01, -9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.096196 6 C px 16 -3.444220 1 C py
237 3.311169 10 C s 188 -3.186750 8 H s
353 -3.180376 14 N s 208 3.047228 9 N s
392 -2.484906 17 H s 15 -2.434612 1 C px
178 -2.173802 7 H s 43 2.069795 2 C s
Vector 83 Occ=0.000000D+00 E= 6.788930D-02
MO Center= -8.6D-01, -1.3D+00, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 3.771248 11 N s 295 3.709946 12 N s
16 -3.553968 1 C py 237 3.389999 10 C s
101 -3.126806 4 C s 44 3.029812 2 C px
103 -2.995048 4 C py 45 -2.463696 2 C py
46 -2.456274 2 C pz 162 -2.432961 6 C pz
Vector 84 Occ=0.000000D+00 E= 7.032542D-02
MO Center= -4.2D-02, -7.2D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.734535 1 C py 295 -2.824014 12 N s
372 -2.133908 15 H s 46 2.038765 2 C pz
162 1.882730 6 C pz 353 1.892080 14 N s
101 1.868298 4 C s 103 1.738582 4 C py
382 1.661517 16 H s 75 -1.631393 3 C pz
Vector 85 Occ=0.000000D+00 E= 7.488520D-02
MO Center= 4.5D-02, -1.1D+00, -7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.782778 5 C py 188 3.236300 8 H s
295 -2.946397 12 N s 16 2.394757 1 C py
44 -2.373611 2 C px 392 2.365537 17 H s
382 -2.290109 16 H s 101 2.251313 4 C s
161 -2.230315 6 C py 266 -2.217019 11 N s
Vector 86 Occ=0.000000D+00 E= 8.204104D-02
MO Center= -6.5D-02, -4.2D-02, -5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.858506 1 C py 160 -4.579492 6 C px
208 -3.475116 9 N s 101 3.266335 4 C s
73 -2.389764 3 C px 178 -2.308402 7 H s
132 2.266154 5 C py 103 2.221616 4 C py
353 2.006593 14 N s 382 1.947662 16 H s
Vector 87 Occ=0.000000D+00 E= 8.746055D-02
MO Center= 2.2D-02, -9.2D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.706218 10 C s 16 -5.187407 1 C py
101 -4.231570 4 C s 208 -3.367046 9 N s
104 2.556549 4 C pz 266 2.445189 11 N s
239 -2.059617 10 C py 17 1.780336 1 C pz
178 -1.751934 7 H s 269 -1.714281 11 N pz
Vector 88 Occ=0.000000D+00 E= 8.955682D-02
MO Center= -8.8D-01, -1.2D+00, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.285446 14 N s 295 -4.622367 12 N s
237 4.210987 10 C s 160 -3.178280 6 C px
162 3.108704 6 C pz 567 3.022549 24 O s
131 2.938524 5 C px 208 -2.565907 9 N s
102 -2.513876 4 C px 133 -2.409924 5 C pz
Vector 89 Occ=0.000000D+00 E= 9.434545D-02
MO Center= 2.9D-01, -9.0D-01, -7.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.253270 1 C py 101 7.337225 4 C s
208 -6.831845 9 N s 188 -6.569473 8 H s
266 -6.541828 11 N s 103 6.040537 4 C py
353 -6.009620 14 N s 131 5.017030 5 C px
44 4.770779 2 C px 382 -3.632606 16 H s
Vector 90 Occ=0.000000D+00 E= 9.786301D-02
MO Center= -5.6D-01, -5.5D-01, -8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.889982 10 C s 15 -6.722929 1 C px
16 -6.061391 1 C py 131 -5.107419 5 C px
73 -5.041055 3 C px 101 -4.786416 4 C s
178 -4.731419 7 H s 160 4.690920 6 C px
74 -4.075588 3 C py 188 4.061689 8 H s
Vector 91 Occ=0.000000D+00 E= 1.036287D-01
MO Center= -7.0D-02, -1.2D+00, -6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.771429 5 C px 73 6.737078 3 C px
178 5.727926 7 H s 188 -5.120765 8 H s
102 -3.437201 4 C px 160 -3.379168 6 C px
74 3.157262 3 C py 237 2.855215 10 C s
15 2.686800 1 C px 353 2.465616 14 N s
Vector 92 Occ=0.000000D+00 E= 1.068439D-01
MO Center= 4.0D-01, -2.9D-02, -7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.114480 18 O s 295 4.256744 12 N s
266 3.528079 11 N s 353 -3.532726 14 N s
354 -2.727166 14 N px 355 2.457621 14 N py
470 -2.438733 20 O s 46 -2.124336 2 C pz
101 -2.034580 4 C s 268 -1.931740 11 N py
Vector 93 Occ=0.000000D+00 E= 1.108558D-01
MO Center= -9.7D-01, 1.4D-01, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.478222 10 C s 16 6.400263 1 C py
101 5.646561 4 C s 266 -5.029114 11 N s
74 4.694361 3 C py 178 4.463757 7 H s
211 4.215817 9 N pz 73 3.773330 3 C px
103 -3.241907 4 C py 372 -3.051163 15 H s
Vector 94 Occ=0.000000D+00 E= 1.149028D-01
MO Center= -5.2D-01, -8.0D-01, -2.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.218524 10 C s 101 -6.608502 4 C s
131 -6.392430 5 C px 160 6.140309 6 C px
178 5.168996 7 H s 188 5.176895 8 H s
208 -5.158440 9 N s 266 4.934621 11 N s
14 -4.702287 1 C s 295 -3.487356 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168806D-01
MO Center= -2.3D-01, 4.3D-01, -5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.050454 10 C s 295 -4.195602 12 N s
382 -3.671301 16 H s 268 3.140455 11 N py
266 -2.983892 11 N s 17 2.832695 1 C pz
103 2.841891 4 C py 499 -2.793618 21 O s
211 2.767880 9 N pz 45 2.673929 2 C py
Vector 96 Occ=0.000000D+00 E= 1.240944D-01
MO Center= 5.2D-01, -4.0D-02, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.285647 11 N py 470 5.120122 20 O s
353 4.362746 14 N s 499 -3.748868 21 O s
101 3.665684 4 C s 16 3.536725 1 C py
15 3.435567 1 C px 160 -3.192121 6 C px
266 -2.858203 11 N s 237 -2.768064 10 C s
Vector 97 Occ=0.000000D+00 E= 1.293111D-01
MO Center= -3.8D-01, 1.1D+00, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.592490 9 N s 266 -7.800301 11 N s
17 -7.138234 1 C pz 382 -5.577790 16 H s
162 5.241353 6 C pz 46 5.061184 2 C pz
237 -4.772677 10 C s 372 4.582594 15 H s
211 4.246808 9 N pz 16 -4.216551 1 C py
Vector 98 Occ=0.000000D+00 E= 1.343069D-01
MO Center= -9.1D-02, 3.4D-01, -5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.472122 1 C py 101 17.264183 4 C s
160 -8.292782 6 C px 237 -8.283632 10 C s
266 -8.150811 11 N s 208 -7.056186 9 N s
132 6.858883 5 C py 295 5.231040 12 N s
43 -5.195682 2 C s 74 5.092857 3 C py
Vector 99 Occ=0.000000D+00 E= 1.352929D-01
MO Center= -7.4D-01, -4.7D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.045834 2 C px 15 -6.514718 1 C px
567 -5.455093 24 O s 73 -5.151226 3 C px
101 5.047459 4 C s 132 4.898332 5 C py
103 -4.735187 4 C py 45 -4.705093 2 C py
538 4.705736 23 O s 237 4.672315 10 C s
Vector 100 Occ=0.000000D+00 E= 1.364814D-01
MO Center= -4.2D-01, 5.0D-01, -5.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.309993 11 N s 16 -10.104101 1 C py
101 -9.888308 4 C s 208 -6.802001 9 N s
162 5.841265 6 C pz 382 4.821829 16 H s
237 4.668716 10 C s 17 -4.270448 1 C pz
133 -4.212552 5 C pz 46 4.053865 2 C pz
Vector 101 Occ=0.000000D+00 E= 1.462009D-01
MO Center= -6.4D-01, 7.9D-01, -2.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.916438 1 C py 208 -11.372663 9 N s
160 -10.167816 6 C px 101 9.869454 4 C s
353 8.433897 14 N s 237 -8.127959 10 C s
15 6.329899 1 C px 74 5.334911 3 C py
43 -5.004631 2 C s 162 4.865484 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.479775D-01
MO Center= -3.4D-01, -2.4D-01, -6.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.094552 1 C py 101 10.991296 4 C s
44 9.581853 2 C px 15 -8.114759 1 C px
132 7.556199 5 C py 237 -7.178630 10 C s
102 5.838376 4 C px 266 -5.850391 11 N s
159 -5.666149 6 C s 160 5.660405 6 C px
Vector 103 Occ=0.000000D+00 E= 1.549248D-01
MO Center= -2.9D-01, -5.2D-01, -2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.150618 1 C px 44 -4.926975 2 C px
160 -4.929861 6 C px 131 4.872230 5 C px
353 4.719587 14 N s 188 -4.565334 8 H s
567 3.966217 24 O s 46 -3.546986 2 C pz
296 3.547924 12 N px 295 -3.276991 12 N s
Vector 104 Occ=0.000000D+00 E= 1.556949D-01
MO Center= 4.6D-01, 3.3D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.290748 14 N s 266 8.693998 11 N s
208 -8.340262 9 N s 237 -7.839160 10 C s
160 -5.668943 6 C px 499 -5.630069 21 O s
470 5.546955 20 O s 269 -4.491215 11 N pz
268 4.268470 11 N py 103 4.204032 4 C py
Vector 105 Occ=0.000000D+00 E= 1.584257D-01
MO Center= 4.4D-01, 7.0D-01, -9.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.754793 2 C py 44 -6.066612 2 C px
441 -5.851550 19 O s 16 -5.544418 1 C py
353 5.182141 14 N s 295 -5.090932 12 N s
392 -5.083718 17 H s 101 -4.549498 4 C s
74 -4.457614 3 C py 132 -4.168224 5 C py
Vector 106 Occ=0.000000D+00 E= 1.658970D-01
MO Center= -3.1D-01, 3.5D-01, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.764927 1 C py 101 13.788039 4 C s
266 -9.688325 11 N s 295 -8.785198 12 N s
74 8.080327 3 C py 132 7.108095 5 C py
160 -6.517046 6 C px 237 -5.446756 10 C s
441 -4.821906 19 O s 103 -4.722805 4 C py
Vector 107 Occ=0.000000D+00 E= 1.721803D-01
MO Center= 7.5D-01, 1.9D-01, -2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.153228 18 O s 46 -5.780228 2 C pz
266 5.766110 11 N s 208 -5.709249 9 N s
355 4.607223 14 N py 538 -4.256125 23 O s
103 -4.104609 4 C py 441 -4.092472 19 O s
353 -3.708338 14 N s 237 -3.643923 10 C s
Vector 108 Occ=0.000000D+00 E= 1.767875D-01
MO Center= -7.1D-01, -1.3D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.247136 6 C px 208 11.883066 9 N s
353 -10.109082 14 N s 266 -7.650857 11 N s
17 -6.095245 1 C pz 15 -5.199162 1 C px
211 4.356079 9 N pz 45 -4.006953 2 C py
412 3.930597 18 O s 268 3.788463 11 N py
Vector 109 Occ=0.000000D+00 E= 1.808111D-01
MO Center= -2.5D-01, -1.4D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.713615 12 N s 103 -9.789864 4 C py
44 9.310095 2 C px 266 9.132102 11 N s
45 -8.083671 2 C py 162 -7.255423 6 C pz
353 -6.841674 14 N s 17 6.581529 1 C pz
74 6.572348 3 C py 160 5.974321 6 C px
Vector 110 Occ=0.000000D+00 E= 1.828675D-01
MO Center= -4.6D-01, -4.4D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.479176 12 N s 16 14.491791 1 C py
44 13.526944 2 C px 101 12.939083 4 C s
266 -11.783684 11 N s 46 -8.680493 2 C pz
237 -7.611799 10 C s 159 -7.261184 6 C s
43 -6.951391 2 C s 538 -6.951448 23 O s
Vector 111 Occ=0.000000D+00 E= 1.857346D-01
MO Center= -2.8D-01, -8.2D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.386137 9 N s 17 -10.004309 1 C pz
16 -8.012585 1 C py 15 -7.788103 1 C px
162 7.401573 6 C pz 44 6.234795 2 C px
295 6.261240 12 N s 101 -5.818257 4 C s
46 5.631107 2 C pz 355 5.626827 14 N py
Vector 112 Occ=0.000000D+00 E= 1.863005D-01
MO Center= -1.2D-01, -7.7D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.244866 14 N s 160 -12.608916 6 C px
295 -8.535442 12 N s 44 -6.534406 2 C px
74 6.170098 3 C py 162 6.197857 6 C pz
132 6.134142 5 C py 161 -6.066378 6 C py
15 5.626530 1 C px 16 5.515905 1 C py
Vector 113 Occ=0.000000D+00 E= 1.960599D-01
MO Center= -2.0D-01, 6.2D-01, -2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.067342 10 C s 266 14.371582 11 N s
101 -13.354521 4 C s 16 -12.589974 1 C py
208 -11.309053 9 N s 160 8.987894 6 C px
353 -7.807423 14 N s 162 -7.142253 6 C pz
132 -6.256290 5 C py 17 5.653646 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.087711D-01
MO Center= 1.1D+00, -1.4D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.792304 14 N s 16 -15.427160 1 C py
101 -14.616724 4 C s 266 11.683917 11 N s
160 -9.373636 6 C px 237 7.578561 10 C s
72 -6.916027 3 C s 412 -6.765865 18 O s
268 -6.545133 11 N py 132 -6.254981 5 C py
Vector 115 Occ=0.000000D+00 E= 2.095665D-01
MO Center= 8.2D-02, -1.4D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.215661 1 C py 101 11.783684 4 C s
208 -8.777851 9 N s 295 -7.761101 12 N s
237 -7.244754 10 C s 132 5.217267 5 C py
74 4.730704 3 C py 14 3.929295 1 C s
72 3.865766 3 C s 382 -3.631991 16 H s
Vector 116 Occ=0.000000D+00 E= 2.151899D-01
MO Center= -1.3D-01, -2.7D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.850417 1 C py 101 10.911983 4 C s
17 -9.149731 1 C pz 266 -7.359948 11 N s
44 7.023710 2 C px 295 6.873484 12 N s
162 5.650919 6 C pz 353 -5.486215 14 N s
132 5.078779 5 C py 46 4.832131 2 C pz
Vector 117 Occ=0.000000D+00 E= 2.192807D-01
MO Center= 4.6D-01, -6.8D-01, 2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.156078 2 C px 295 8.924821 12 N s
15 -6.281858 1 C px 46 -6.207492 2 C pz
17 5.603910 1 C pz 188 -5.503622 8 H s
45 -5.149941 2 C py 131 4.938242 5 C px
237 4.571026 10 C s 159 -4.164800 6 C s
Vector 118 Occ=0.000000D+00 E= 2.241894D-01
MO Center= -8.4D-03, -3.4D-01, -5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.548465 1 C py 101 10.723976 4 C s
44 7.852457 2 C px 353 6.217132 14 N s
74 6.112183 3 C py 237 -6.049238 10 C s
266 -5.906637 11 N s 295 5.135733 12 N s
208 -4.883115 9 N s 538 -4.793267 23 O s
Vector 119 Occ=0.000000D+00 E= 2.280014D-01
MO Center= -2.3D-01, -4.5D-01, 1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.416259 1 C py 15 -9.739642 1 C px
101 8.966066 4 C s 17 -8.575350 1 C pz
44 8.603564 2 C px 266 -8.458650 11 N s
160 7.221794 6 C px 46 6.440064 2 C pz
159 -6.186968 6 C s 178 5.499530 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315636D-01
MO Center= -3.2D-01, 6.2D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.621903 14 N s 17 -7.761093 1 C pz
160 -6.578895 6 C px 237 6.524191 10 C s
162 5.978906 6 C pz 295 5.340381 12 N s
161 -5.118931 6 C py 266 -5.127600 11 N s
470 -5.107722 20 O s 268 -4.764303 11 N py
Vector 121 Occ=0.000000D+00 E= 2.398718D-01
MO Center= -1.7D-01, 1.2D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.653913 6 C px 16 -12.774500 1 C py
101 -9.822242 4 C s 353 -9.279409 14 N s
15 -8.769333 1 C px 131 -6.809565 5 C px
43 6.423147 2 C s 161 4.395631 6 C py
132 -4.088108 5 C py 44 4.007329 2 C px
Vector 122 Occ=0.000000D+00 E= 2.430108D-01
MO Center= -6.9D-01, -1.3D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.756422 1 C py 45 10.516810 2 C py
237 -10.488822 10 C s 103 9.110571 4 C py
101 6.575330 4 C s 74 -5.799925 3 C py
297 -5.810922 12 N py 208 -4.854343 9 N s
132 4.469535 5 C py 538 3.840554 23 O s
Vector 123 Occ=0.000000D+00 E= 2.497085D-01
MO Center= -1.0D+00, 2.1D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.881807 1 C px 44 -8.522895 2 C px
101 -5.826166 4 C s 16 -5.456443 1 C py
296 5.221625 12 N px 73 4.969303 3 C px
266 4.614564 11 N s 160 -4.352921 6 C px
132 -4.242397 5 C py 237 4.000309 10 C s
Vector 124 Occ=0.000000D+00 E= 2.516858D-01
MO Center= -4.8D-01, -9.7D-02, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.991664 10 C s 16 -10.586051 1 C py
17 10.352720 1 C pz 101 -9.914283 4 C s
162 -9.181548 6 C pz 295 -7.243530 12 N s
297 -6.679309 12 N py 44 -6.601519 2 C px
74 -6.079019 3 C py 131 -5.755271 5 C px
Vector 125 Occ=0.000000D+00 E= 2.585210D-01
MO Center= 4.3D-01, -7.5D-01, -9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.474565 11 N s 16 -11.612832 1 C py
101 -11.175731 4 C s 132 -10.589832 5 C py
237 -9.407878 10 C s 17 -7.611036 1 C pz
43 6.941529 2 C s 159 6.173514 6 C s
74 -5.676660 3 C py 161 4.765651 6 C py
Vector 126 Occ=0.000000D+00 E= 2.603600D-01
MO Center= 1.4D-02, -4.6D-01, 8.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.005447 1 C py 101 23.505234 4 C s
208 -19.387408 9 N s 160 -13.109919 6 C px
17 12.983830 1 C pz 15 12.201403 1 C px
131 11.544744 5 C px 74 11.186869 3 C py
237 -11.151887 10 C s 46 -9.434025 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.628235D-01
MO Center= -3.0D-01, -3.2D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.433823 1 C py 237 -14.728557 10 C s
101 14.459695 4 C s 266 -9.095665 11 N s
295 -8.597697 12 N s 132 6.441998 5 C py
45 6.007417 2 C py 14 4.989853 1 C s
72 4.781101 3 C s 17 4.708647 1 C pz
Vector 128 Occ=0.000000D+00 E= 2.699971D-01
MO Center= 5.6D-02, 4.3D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.617273 9 N s 237 -10.524072 10 C s
44 -8.720475 2 C px 15 6.831859 1 C px
295 -6.787430 12 N s 266 -6.486454 11 N s
16 -5.829189 1 C py 132 -4.842518 5 C py
73 4.767129 3 C px 46 4.712787 2 C pz
Vector 129 Occ=0.000000D+00 E= 2.784997D-01
MO Center= -3.5D-01, 1.4D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.523853 1 C pz 46 -13.461677 2 C pz
162 -12.022145 6 C pz 237 -8.781472 10 C s
295 8.270198 12 N s 266 -7.221529 11 N s
233 -6.428313 10 C s 353 -6.343328 14 N s
15 6.253131 1 C px 101 5.778135 4 C s
Vector 130 Occ=0.000000D+00 E= 2.789888D-01
MO Center= 1.0D-01, -1.2D+00, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.215552 9 N s 44 -5.122565 2 C px
266 -4.939109 11 N s 499 4.611040 21 O s
353 -4.359599 14 N s 104 4.328430 4 C pz
297 4.313610 12 N py 15 4.194815 1 C px
161 -4.138876 6 C py 268 -4.047543 11 N py
Vector 131 Occ=0.000000D+00 E= 2.854810D-01
MO Center= -1.2D-02, 2.6D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.100160 9 N s 16 -17.847127 1 C py
101 -15.374851 4 C s 353 15.047983 14 N s
15 -14.444158 1 C px 161 -10.827191 6 C py
355 7.113903 14 N py 131 -7.051413 5 C px
160 6.658783 6 C px 441 -6.467547 19 O s
Vector 132 Occ=0.000000D+00 E= 2.905839D-01
MO Center= 4.7D-01, -2.5D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.699287 14 N s 161 -7.999439 6 C py
441 -6.778719 19 O s 355 6.473830 14 N py
14 -5.888252 1 C s 73 5.862059 3 C px
237 5.769731 10 C s 268 -5.219302 11 N py
44 -5.132055 2 C px 162 5.032886 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.934230D-01
MO Center= -2.8D-01, -1.2D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 11.022946 3 C px 15 8.259031 1 C px
131 7.775683 5 C px 353 -7.509780 14 N s
102 -6.123798 4 C px 178 5.929875 7 H s
295 5.565790 12 N s 44 -5.188648 2 C px
16 -4.499584 1 C py 101 -4.499025 4 C s
Vector 134 Occ=0.000000D+00 E= 2.956639D-01
MO Center= -2.6D-01, -7.7D-01, -5.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.375856 5 C px 266 8.344849 11 N s
188 -7.443950 8 H s 73 7.237185 3 C px
208 -6.833733 9 N s 102 -6.755466 4 C px
295 -5.916270 12 N s 132 -5.834739 5 C py
45 5.351506 2 C py 160 -5.283908 6 C px
Vector 135 Occ=0.000000D+00 E= 2.978061D-01
MO Center= -1.0D+00, -8.4D-01, 6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.404585 1 C py 101 14.948545 4 C s
208 -14.526350 9 N s 15 11.409831 1 C px
160 -10.787485 6 C px 295 10.692801 12 N s
43 -8.312080 2 C s 131 7.137340 5 C px
237 -6.342943 10 C s 162 5.861885 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.024899D-01
MO Center= 6.2D-01, -6.0D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.975752 14 N s 15 -7.343060 1 C px
160 5.391770 6 C px 355 -5.183633 14 N py
412 -5.064366 18 O s 44 4.966866 2 C px
266 4.856556 11 N s 10 3.790040 1 C s
354 -3.792151 14 N px 208 -3.631555 9 N s
Vector 137 Occ=0.000000D+00 E= 3.123508D-01
MO Center= 9.2D-01, 8.3D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.586565 9 N s 266 -13.756334 11 N s
237 -6.882853 10 C s 353 5.706712 14 N s
269 5.317562 11 N pz 268 4.514377 11 N py
412 -3.834420 18 O s 101 3.339833 4 C s
355 -2.950666 14 N py 470 2.830885 20 O s
Vector 138 Occ=0.000000D+00 E= 3.139270D-01
MO Center= -6.2D-01, 6.9D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.770464 9 N s 266 -12.151390 11 N s
295 11.303594 12 N s 15 7.984599 1 C px
237 -6.203844 10 C s 296 6.166734 12 N px
44 -6.048831 2 C px 39 -5.384737 2 C s
73 5.374724 3 C px 353 -5.234083 14 N s
Vector 139 Occ=0.000000D+00 E= 3.151697D-01
MO Center= -3.0D-01, -5.6D-01, 4.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.136102 1 C py 101 12.800596 4 C s
208 -11.820948 9 N s 160 -9.925845 6 C px
15 9.326279 1 C px 43 -9.210615 2 C s
74 8.522928 3 C py 296 8.320394 12 N px
353 8.306277 14 N s 295 8.044519 12 N s
Vector 140 Occ=0.000000D+00 E= 3.177312D-01
MO Center= 5.1D-01, -1.5D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 9.837438 11 N s 210 -8.099259 9 N py
161 -7.754586 6 C py 354 6.373071 14 N px
101 -5.094289 4 C s 132 4.658030 5 C py
160 -4.115455 6 C px 324 4.088509 13 O s
73 -4.027968 3 C px 45 3.905707 2 C py
Vector 141 Occ=0.000000D+00 E= 3.213889D-01
MO Center= 4.7D-02, 2.7D-01, 8.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.367842 9 N s 266 -10.811809 11 N s
44 10.162335 2 C px 15 -9.420837 1 C px
17 -8.613655 1 C pz 45 -7.301063 2 C py
160 6.961837 6 C px 295 6.957294 12 N s
269 6.872423 11 N pz 161 -6.811861 6 C py
Vector 142 Occ=0.000000D+00 E= 3.253041D-01
MO Center= 4.3D-01, 8.7D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 37.456233 11 N s 208 -19.251129 9 N s
211 -12.288758 9 N pz 101 -9.538217 4 C s
161 -9.149376 6 C py 269 -8.773212 11 N pz
268 -8.254115 11 N py 103 -5.888920 4 C py
14 -5.074174 1 C s 210 -5.011071 9 N py
Vector 143 Occ=0.000000D+00 E= 3.329916D-01
MO Center= 1.1D-01, 1.4D+00, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.572341 11 N s 237 -7.931546 10 C s
101 -7.346091 4 C s 211 -7.200636 9 N pz
295 7.085300 12 N s 16 -5.744115 1 C py
131 -4.100296 5 C px 17 3.835727 1 C pz
240 -3.621095 10 C pz 132 -3.511196 5 C py
Vector 144 Occ=0.000000D+00 E= 3.357014D-01
MO Center= -5.6D-01, 1.1D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.403811 9 N py 237 -13.004522 10 C s
101 12.494308 4 C s 266 -11.423183 11 N s
160 -9.037117 6 C px 353 8.664675 14 N s
16 8.464691 1 C py 45 8.028615 2 C py
44 7.724868 2 C px 10 7.332720 1 C s
Vector 145 Occ=0.000000D+00 E= 3.397225D-01
MO Center= -4.5D-01, -6.7D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.749920 11 N s 74 6.640748 3 C py
295 -5.951408 12 N s 160 -5.467801 6 C px
15 4.957215 1 C px 441 4.619642 19 O s
353 -4.441786 14 N s 355 -4.199510 14 N py
131 4.135464 5 C px 268 -4.098022 11 N py
Vector 146 Occ=0.000000D+00 E= 3.474595D-01
MO Center= 4.3D-01, -1.9D-01, -7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.443604 11 N s 16 -36.502345 1 C py
101 -35.851184 4 C s 160 14.247458 6 C px
14 -10.772916 1 C s 43 10.422636 2 C s
159 10.451381 6 C s 211 -9.687568 9 N pz
237 9.482836 10 C s 132 -9.368618 5 C py
Vector 147 Occ=0.000000D+00 E= 3.487914D-01
MO Center= 2.1D-01, -3.6D-01, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.318382 10 C s 353 -9.406977 14 N s
208 9.184277 9 N s 266 -9.089733 11 N s
15 8.643002 1 C px 441 8.013131 19 O s
355 -7.791792 14 N py 354 6.632781 14 N px
44 -6.276688 2 C px 160 -6.257490 6 C px
Vector 148 Occ=0.000000D+00 E= 3.561038D-01
MO Center= 6.2D-01, -3.4D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.657198 6 C px 16 -11.465094 1 C py
208 6.408549 9 N s 15 -6.133043 1 C px
101 -6.009230 4 C s 43 5.803015 2 C s
355 5.565848 14 N py 324 -5.360057 13 O s
103 -5.289231 4 C py 131 -5.022047 5 C px
Vector 149 Occ=0.000000D+00 E= 3.605608D-01
MO Center= -1.2D+00, -1.1D-01, -5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.486392 11 N s 44 15.881822 2 C px
16 14.733208 1 C py 208 -14.726654 9 N s
353 12.294553 14 N s 45 -12.091731 2 C py
159 -10.037652 6 C s 15 -9.508770 1 C px
74 6.781690 3 C py 211 -6.447104 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.635353D-01
MO Center= 2.1D-01, 8.5D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.270992 11 N s 208 -18.268801 9 N s
211 -13.560209 9 N pz 295 12.073408 12 N s
101 -11.977105 4 C s 268 -9.319119 11 N py
160 -9.069379 6 C px 16 -7.973945 1 C py
45 -7.734144 2 C py 14 -7.179830 1 C s
Vector 151 Occ=0.000000D+00 E= 3.691991D-01
MO Center= -1.8D-02, 4.1D-01, 6.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.843441 1 C py 237 -11.669461 10 C s
208 -10.344804 9 N s 101 8.895759 4 C s
160 -8.368194 6 C px 45 6.551606 2 C py
210 -6.564854 9 N py 353 6.469207 14 N s
268 5.933091 11 N py 266 5.385314 11 N s
Vector 152 Occ=0.000000D+00 E= 3.705575D-01
MO Center= 3.4D-01, 1.6D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.715829 11 N s 16 -15.563847 1 C py
103 -14.593390 4 C py 101 -12.431536 4 C s
161 -11.969258 6 C py 297 10.241365 12 N py
295 9.778715 12 N s 45 -9.351311 2 C py
538 -8.540197 23 O s 14 -6.545257 1 C s
Vector 153 Occ=0.000000D+00 E= 3.778779D-01
MO Center= -2.9D-01, -4.4D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.696991 2 C py 295 -11.509916 12 N s
103 11.162053 4 C py 16 10.395831 1 C py
208 -9.295513 9 N s 74 -7.572327 3 C py
17 6.728765 1 C pz 44 -6.488357 2 C px
355 -6.050829 14 N py 441 5.835405 19 O s
Vector 154 Occ=0.000000D+00 E= 3.839979D-01
MO Center= 9.0D-02, 9.4D-01, 6.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.852676 1 C py 101 29.162802 4 C s
208 -26.413173 9 N s 266 -23.362292 11 N s
103 14.036539 4 C py 45 11.556183 2 C py
72 10.374513 3 C s 237 -10.181881 10 C s
14 9.394562 1 C s 161 9.278625 6 C py
Vector 155 Occ=0.000000D+00 E= 3.881477D-01
MO Center= 1.7D-01, 7.1D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 49.616441 11 N s 101 -39.325450 4 C s
16 -34.561219 1 C py 237 19.033527 10 C s
211 -16.810076 9 N pz 208 -14.495848 9 N s
132 -13.846470 5 C py 268 -13.439763 11 N py
44 -12.848706 2 C px 14 -12.740039 1 C s
Vector 156 Occ=0.000000D+00 E= 3.941489D-01
MO Center= -7.4D-01, -2.1D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.065124 1 C py 101 26.387733 4 C s
295 25.920723 12 N s 160 -19.227397 6 C px
43 -13.746129 2 C s 353 12.399671 14 N s
567 -11.710665 24 O s 266 -11.485337 11 N s
208 -10.887121 9 N s 15 10.613770 1 C px
Vector 157 Occ=0.000000D+00 E= 4.022691D-01
MO Center= 5.2D-01, 5.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.647335 1 C py 208 -21.780753 9 N s
353 -15.463827 14 N s 101 13.777269 4 C s
470 -10.904161 20 O s 15 10.554614 1 C px
160 -10.566069 6 C px 268 -8.424238 11 N py
266 8.131796 11 N s 17 7.113834 1 C pz
Vector 158 Occ=0.000000D+00 E= 4.085691D-01
MO Center= 4.3D-01, 7.3D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 25.164030 14 N s 208 -23.951269 9 N s
16 17.852570 1 C py 44 12.268185 2 C px
266 11.723454 11 N s 101 11.261877 4 C s
17 10.909940 1 C pz 441 -10.343079 19 O s
160 -9.666612 6 C px 211 -8.456737 9 N pz
Vector 159 Occ=0.000000D+00 E= 4.146044D-01
MO Center= -5.2D-01, 5.8D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.919310 12 N s 160 17.996948 6 C px
44 17.352672 2 C px 15 -16.332430 1 C px
208 14.456135 9 N s 296 -11.767232 12 N px
101 -11.203834 4 C s 567 -11.188848 24 O s
16 -9.873345 1 C py 353 -9.711411 14 N s
Vector 160 Occ=0.000000D+00 E= 4.171424D-01
MO Center= 5.6D-01, 1.9D-01, -5.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.967964 9 N s 353 23.534272 14 N s
16 -18.217486 1 C py 101 -12.882622 4 C s
266 -12.090540 11 N s 237 11.893779 10 C s
295 10.775405 12 N s 269 9.504275 11 N pz
412 -9.247284 18 O s 499 7.433431 21 O s
Vector 161 Occ=0.000000D+00 E= 4.276580D-01
MO Center= -2.8D-01, 1.4D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.917543 11 N s 101 -14.161047 4 C s
16 -12.571352 1 C py 211 -12.283110 9 N pz
353 -12.118414 14 N s 160 10.072240 6 C px
295 10.002021 12 N s 210 9.522214 9 N py
567 -8.763902 24 O s 17 8.708203 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.386091D-01
MO Center= -3.9D-01, 4.4D-03, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.536062 6 C px 266 -9.629268 11 N s
15 -9.145089 1 C px 44 8.574683 2 C px
237 8.162280 10 C s 17 7.007047 1 C pz
162 -6.825132 6 C pz 68 -5.738137 3 C s
356 5.223186 14 N pz 210 -5.019626 9 N py
Vector 163 Occ=0.000000D+00 E= 4.450576D-01
MO Center= 7.3D-02, 1.3D-02, -7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.544529 11 N s 101 -12.158592 4 C s
16 -12.000511 1 C py 470 10.102987 20 O s
499 -9.195437 21 O s 74 -8.071469 3 C py
39 7.359567 2 C s 155 7.391794 6 C s
237 -6.728189 10 C s 126 -6.240012 5 C s
Vector 164 Occ=0.000000D+00 E= 4.480506D-01
MO Center= -2.6D-02, 8.6D-02, 4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.171150 11 N s 470 -15.054773 20 O s
44 -14.143819 2 C px 101 -13.069543 4 C s
160 -9.769408 6 C px 17 -9.251445 1 C pz
46 9.134586 2 C pz 74 -9.124432 3 C py
15 8.619188 1 C px 16 -7.593720 1 C py
Vector 165 Occ=0.000000D+00 E= 4.593385D-01
MO Center= -2.5D-01, -4.9D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.464809 1 C py 101 14.466149 4 C s
208 -13.347753 9 N s 441 7.667531 19 O s
538 -6.992175 23 O s 237 -6.908135 10 C s
72 5.172963 3 C s 74 5.070810 3 C py
324 -4.739717 13 O s 355 -4.497639 14 N py
Vector 166 Occ=0.000000D+00 E= 4.642084D-01
MO Center= 1.5D-01, -6.9D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.658930 12 N s 266 12.859687 11 N s
441 -11.455841 19 O s 353 10.867018 14 N s
10 -8.771794 1 C s 499 -8.218392 21 O s
538 -8.097879 23 O s 237 -8.008016 10 C s
68 -7.465650 3 C s 355 7.425714 14 N py
Vector 167 Occ=0.000000D+00 E= 4.667366D-01
MO Center= -1.1D+00, -1.5D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 15.289603 23 O s 295 -12.300992 12 N s
567 -8.047950 24 O s 45 7.814119 2 C py
44 -7.699749 2 C px 297 -7.528392 12 N py
160 -7.200077 6 C px 298 -6.850566 12 N pz
208 -6.597979 9 N s 15 6.417792 1 C px
Vector 168 Occ=0.000000D+00 E= 4.762312D-01
MO Center= 2.4D-02, 2.3D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.083805 9 N py 538 12.724305 23 O s
353 11.859284 14 N s 160 -9.188602 6 C px
16 9.095025 1 C py 101 8.524524 4 C s
295 -8.524458 12 N s 441 -8.016971 19 O s
268 -7.491459 11 N py 297 -7.424938 12 N py
Vector 169 Occ=0.000000D+00 E= 4.786134D-01
MO Center= -2.9D-01, -7.0D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.770304 19 O s 567 -13.102895 24 O s
295 11.842819 12 N s 44 10.829671 2 C px
68 -8.601960 3 C s 297 -8.540224 12 N py
16 8.356229 1 C py 538 7.686663 23 O s
412 -7.418228 18 O s 353 -7.091688 14 N s
Vector 170 Occ=0.000000D+00 E= 4.830112D-01
MO Center= 4.5D-01, -2.2D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.933304 11 N s 412 -16.042078 18 O s
160 -13.371705 6 C px 470 -11.064317 20 O s
441 10.724402 19 O s 15 10.415998 1 C px
208 -10.230898 9 N s 353 10.254362 14 N s
355 -9.505581 14 N py 567 9.319434 24 O s
Vector 171 Occ=0.000000D+00 E= 4.939384D-01
MO Center= -3.3D-01, 5.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.285817 11 N s 16 -23.211618 1 C py
101 -21.697970 4 C s 499 -16.964690 21 O s
268 11.836936 11 N py 470 10.323134 20 O s
210 -9.289357 9 N py 237 9.271094 10 C s
538 9.304518 23 O s 567 -8.707373 24 O s
Vector 172 Occ=0.000000D+00 E= 5.013696D-01
MO Center= -4.5D-01, 1.6D-01, -1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 12.550330 24 O s 499 -10.459696 21 O s
295 -10.213170 12 N s 266 8.769455 11 N s
237 8.498039 10 C s 44 -8.291418 2 C px
101 -8.299280 4 C s 16 -7.965102 1 C py
470 7.487287 20 O s 296 6.821459 12 N px
center of mass
--------------
x = -0.06283223 y = -0.03017260 z = 0.03083157
moments of inertia (a.u.)
------------------
4064.293070254013 -151.470722827746 560.717012690357
-151.470722827746 3680.449060665144 -529.670653545260
560.717012690357 -529.670653545260 6157.837388797033
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.213564 4.817139 4.817139 -9.847843
1 0 1 0 -2.198544 1.716376 1.716376 -5.631297
1 0 0 1 -1.568768 -0.316176 -0.316176 -0.936416
2 2 0 0 -88.924236 -776.434520 -776.434520 1463.944804
2 1 1 0 -5.190076 -36.711712 -36.711712 68.233347
2 1 0 1 0.824533 141.159260 141.159260 -281.493986
2 0 2 0 -67.781076 -900.947209 -900.947209 1734.113342
2 0 1 1 -3.818032 -128.937994 -128.937994 254.057957
2 0 0 2 -79.361086 -244.804444 -244.804444 410.247801
Line search:
step= 1.00 grad=-2.1D-05 hess= 6.8D-06 energy= -1015.931752 mode=downhill
new step= 1.55 predicted energy= -1015.931754
--------
Step 24
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07509602 0.06466315 -0.17859021
2 C 6.0000 -1.27621355 -0.59682127 0.11792231
3 C 6.0000 -1.41684241 -1.96973851 0.04770791
4 C 6.0000 -0.31663414 -2.75459260 -0.28354846
5 C 6.0000 0.89686367 -2.14422037 -0.58169565
6 C 6.0000 0.98703255 -0.76385898 -0.55213255
7 H 1.0000 -2.37026678 -2.42757270 0.25882980
8 H 1.0000 1.77264866 -2.72100981 -0.84229471
9 N 7.0000 0.07572438 1.46755847 -0.10407020
10 C 6.0000 -0.41278348 2.39631654 -1.11667994
11 N 7.0000 0.47883628 1.99069718 1.11131310
12 N 7.0000 -2.48632637 0.15869583 0.52201612
13 O 8.0000 -0.49662155 -4.09579010 -0.30735644
14 N 7.0000 2.29220290 -0.19070770 -0.94890399
15 H 1.0000 -1.28211248 2.94369173 -0.75629521
16 H 1.0000 -0.67816729 1.80747574 -1.98981222
17 H 1.0000 0.37444432 3.09481324 -1.38731448
18 O 8.0000 3.28975774 -0.80067417 -0.59493233
19 O 8.0000 2.28026391 0.82248685 -1.63052018
20 O 8.0000 0.83025943 1.18728908 1.96677228
21 O 8.0000 0.46806022 3.20608116 1.20649246
22 H 1.0000 0.32323976 -4.54921295 -0.52775769
23 O 8.0000 -2.33372831 1.17969236 1.17191579
24 O 8.0000 -3.56264144 -0.31046580 0.17887084
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3690076976
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.8575548096 -5.6099644574 -1.0097172590
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.32124E-07
Largest S eigenvalue : 5.96203E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.32D-07 5.33D-07 5.58D-07 2.06D-06 4.23D-06 5.96D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 8739.8
Time prior to 1st pass: 8739.8
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9316452676 -2.44D+03 9.92D-05 7.20D-04 8765.0
d= 0,ls=0.0,diis 2 -1015.9317517627 -1.06D-04 1.38D-05 1.35D-05 8786.7
d= 0,ls=0.0,diis 3 -1015.9317501332 1.63D-06 9.30D-06 3.80D-05 8808.2
d= 0,ls=0.0,diis 4 -1015.9317531070 -2.97D-06 3.44D-06 6.55D-06 8829.8
d= 0,ls=0.0,diis 5 -1015.9317536861 -5.79D-07 1.07D-06 6.66D-07 8851.5
Total DFT energy = -1015.931753686127
One electron energy = -4216.903474076427
Coulomb energy = 1904.469076041779
Exchange-Corr. energy = -127.866363349121
Nuclear repulsion energy = 1424.369007697643
Numeric. integr. density = 131.999969311111
Total iterative time = 111.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023639D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452890 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273872D+00
MO Center= 1.9D+00, -2.0D-02, -8.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.364581 14 N s 404 0.247943 18 O s
433 0.249050 19 O s 349 0.161860 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273239D+00
MO Center= -2.1D+00, 2.6D-01, 4.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.364663 12 N s 530 0.250912 23 O s
559 0.246333 24 O s 291 0.159487 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262532D+00
MO Center= 4.9D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400763 11 N s 491 0.249941 21 O s
462 0.239514 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130156D+00
MO Center= -3.4D-01, -3.9D+00, -3.3D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505029 13 O s 320 0.349358 13 O s
312 -0.171469 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101450D+00
MO Center= 2.5D+00, -6.1D-02, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.352891 18 O s 433 -0.352502 19 O s
408 0.242597 18 O s 437 -0.242314 19 O s
347 -0.157826 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100518D+00
MO Center= -2.7D+00, 3.1D-01, 5.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353706 24 O s 530 -0.350220 23 O s
534 -0.245881 23 O s 563 0.245091 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080817D+00
MO Center= 5.7D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350497 21 O s 462 -0.347492 20 O s
466 -0.256661 20 O s 495 0.253711 21 O s
260 0.202984 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015840D+00
MO Center= 9.3D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401585 9 N s 204 0.244274 9 N s
6 0.179127 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415369D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220139 6 C s 35 0.214289 2 C s
122 0.184423 5 C s 64 0.180201 3 C s
200 -0.155914 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768883D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262329 2 C s 151 -0.256596 6 C s
64 0.163699 3 C s 353 0.163170 14 N s
295 -0.161842 12 N s 122 -0.157068 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349537D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278835 4 C s 6 -0.179307 1 C s
64 0.171688 3 C s 122 0.171230 5 C s
Vector 30 Occ=2.000000D+00 E=-7.737004D-01
MO Center= -5.6D-04, 9.7D-01, -4.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.194045 11 N s 229 -0.186798 10 C s
6 -0.179897 1 C s
Vector 31 Occ=2.000000D+00 E=-7.704612D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.316104 10 C s 6 -0.185961 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563549D-01
MO Center= 4.0D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281161 5 C s 64 -0.260803 3 C s
345 -0.160452 14 N s
Vector 33 Occ=2.000000D+00 E=-6.991243D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.218015 4 C s 318 0.157602 13 O py
Vector 34 Occ=2.000000D+00 E=-6.492081D-01
MO Center= -2.3D-01, -6.2D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.144224 1 C py 287 -0.143294 12 N s
151 -0.136508 6 C s
Vector 35 Occ=2.000000D+00 E=-6.393226D-01
MO Center= 1.9D-01, -2.6D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219572 14 N s 408 -0.171299 18 O s
404 -0.166557 18 O s 437 -0.165531 19 O s
433 -0.160237 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186071D-01
MO Center= 4.7D-02, -9.3D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.155181 19 O s
Vector 37 Occ=2.000000D+00 E=-5.974552D-01
MO Center= -3.7D-01, -3.7D-01, -7.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.214462 9 N s 534 -0.172579 23 O s
266 -0.157082 11 N s 530 -0.150374 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867020D-01
MO Center= 5.7D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.295963 9 N s 466 -0.258405 20 O s
462 -0.238291 20 O s 258 0.233415 11 N s
495 -0.227872 21 O s 491 -0.204612 21 O s
266 -0.191148 11 N s 262 0.155895 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802558D-01
MO Center= 5.8D-02, -8.2D-03, -1.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.211100 9 N s 353 0.159122 14 N s
290 0.151539 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.730938D-01
MO Center= -6.9D-01, -3.3D-01, 2.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.197176 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.668165D-01
MO Center= 1.4D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271108 11 N px 255 0.178732 11 N px
263 0.165234 11 N px
Vector 42 Occ=2.000000D+00 E=-5.638644D-01
MO Center= 1.6D+00, -1.3D-01, -6.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241588 14 N pz 435 0.165993 19 O py
437 0.160528 19 O s 344 0.158973 14 N pz
408 -0.158079 18 O s
Vector 43 Occ=2.000000D+00 E=-5.583125D-01
MO Center= -1.9D+00, -6.7D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238590 24 O s 559 0.200989 24 O s
288 0.178115 12 N px 560 -0.172332 24 O px
Vector 44 Occ=2.000000D+00 E=-5.547698D-01
MO Center= -5.4D-02, 1.6D+00, 2.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178588 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492150D-01
MO Center= 9.8D-01, -8.1D-02, -4.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202643 14 N py 437 -0.191041 19 O s
408 0.163913 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311369D-01
MO Center= 5.9D-02, -3.8D-01, 5.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.155604 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158830D-01
MO Center= -2.4D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.170289 20 O s 495 -0.166724 21 O s
260 0.156713 11 N py
Vector 48 Occ=2.000000D+00 E=-4.871561D-01
MO Center= -5.8D-01, -4.1D-01, -6.8D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155306 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804167D-01
MO Center= -3.2D-01, -2.4D+00, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.230319 13 O pz 101 -0.220047 4 C s
16 -0.211241 1 C py 96 0.199309 4 C pz
323 0.200276 13 O pz 266 0.193457 11 N s
315 0.156911 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720864D-01
MO Center= -4.4D-02, -9.2D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.136987 10 C px 65 0.135918 3 C px
186 0.129793 8 H s
Vector 51 Occ=2.000000D+00 E=-4.574448D-01
MO Center= -3.3D-01, 1.1D+00, -7.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.196707 10 C px 370 -0.167415 15 H s
Vector 52 Occ=2.000000D+00 E=-4.446789D-01
MO Center= -2.9D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.223007 10 C py 380 -0.214374 16 H s
266 0.181694 11 N s 227 0.159640 10 C py
390 0.152694 17 H s 235 0.151048 10 C py
Vector 53 Occ=2.000000D+00 E=-4.361126D-01
MO Center= -4.0D-01, -3.2D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255155 13 O px 320 -0.221075 13 O s
321 0.200367 13 O px 313 0.178799 13 O px
94 -0.169243 4 C px 98 -0.161570 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148453D-01
MO Center= -2.1D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.255640 11 N s 319 -0.224276 13 O pz
101 -0.205879 4 C s 323 -0.199781 13 O pz
16 -0.186298 1 C py 9 0.159869 1 C pz
154 0.154588 6 C pz 315 -0.153147 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612499D-01
MO Center= -3.5D-02, -6.1D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.190184 18 O py 561 0.180780 24 O py
410 0.172598 18 O py 565 0.164673 24 O py
Vector 56 Occ=2.000000D+00 E=-3.567637D-01
MO Center= 2.2D+00, 1.8D-01, -9.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.318996 1 C py 436 0.247230 19 O pz
101 0.239719 4 C s 440 0.228061 19 O pz
407 -0.219661 18 O pz 160 -0.207643 6 C px
411 -0.195574 18 O pz 155 -0.171500 6 C s
432 0.170638 19 O pz 208 -0.157752 9 N s
Vector 57 Occ=2.000000D+00 E=-3.557941D-01
MO Center= -2.0D+00, 5.3D-01, 5.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.224551 23 O pz 531 -0.214720 23 O px
537 0.209284 23 O pz 535 -0.201537 23 O px
562 -0.160151 24 O pz 529 0.155621 23 O pz
39 0.152670 2 C s 527 -0.150581 23 O px
Vector 58 Occ=2.000000D+00 E=-3.527908D-01
MO Center= -1.2D+00, 3.6D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.217400 12 N s 44 0.205435 2 C px
16 0.191741 1 C py 562 0.192233 24 O pz
434 0.183790 19 O px 566 0.178381 24 O pz
438 0.170157 19 O px 45 -0.166580 2 C py
353 0.161586 14 N s 531 -0.159251 23 O px
Vector 59 Occ=2.000000D+00 E=-3.501729D-01
MO Center= 8.2D-01, 2.3D-01, -5.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.226551 19 O px 438 0.211291 19 O px
160 -0.167732 6 C px 430 0.158668 19 O px
407 -0.152997 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.444533D-01
MO Center= 4.6D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.403926 9 N s 494 0.279777 21 O pz
498 0.254538 21 O pz 16 -0.226052 1 C py
465 0.211481 20 O pz 490 0.196198 21 O pz
101 -0.189732 4 C s 469 0.183122 20 O pz
461 0.151636 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362522D-01
MO Center= -2.4D-01, -6.3D-02, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.210819 24 O py 565 0.190520 24 O py
406 -0.181533 18 O py 531 0.169881 23 O px
410 -0.161232 18 O py 535 0.158924 23 O px
434 0.156381 19 O px
Vector 62 Occ=2.000000D+00 E=-3.278641D-01
MO Center= 4.1D-01, 2.1D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.283259 20 O px 492 -0.282892 21 O px
467 0.256822 20 O px 496 -0.256033 21 O px
459 0.194981 20 O px 488 -0.194655 21 O px
101 -0.170382 4 C s 208 0.160813 9 N s
16 -0.154029 1 C py
Vector 63 Occ=2.000000D+00 E=-3.200901D-01
MO Center= -4.6D-02, -6.4D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.160054 11 N s 38 -0.154314 2 C pz
434 -0.154810 19 O px 125 0.151070 5 C pz
208 -0.150354 9 N s
Vector 64 Occ=2.000000D+00 E=-3.177979D-01
MO Center= 3.6D-01, 7.6D-01, 9.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.238393 20 O py 468 0.212593 20 O py
494 -0.209484 21 O pz 10 0.198339 1 C s
266 -0.197918 11 N s 498 -0.196894 21 O pz
460 0.167408 20 O py 469 0.161160 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.976639D-01
MO Center= 9.7D-02, 1.3D+00, 3.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.309846 9 N px 205 0.303830 9 N px
197 0.208664 9 N px 11 -0.164120 1 C px
209 0.150421 9 N px
Vector 66 Occ=2.000000D+00 E=-2.918206D-01
MO Center= 2.9D-02, -3.6D-01, 2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.176759 1 C pz 319 0.169027 13 O pz
323 0.162084 13 O pz 494 -0.159748 21 O pz
498 -0.152934 21 O pz 464 0.150444 20 O py
Vector 67 Occ=0.000000D+00 E=-1.325149D-01
MO Center= -6.1D-01, -5.4D-01, -9.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.271994 1 C py 101 0.210669 4 C s
294 -0.202313 12 N pz 266 -0.197443 11 N s
129 -0.191838 5 C pz 71 0.185537 3 C pz
290 -0.179618 12 N pz 133 -0.167794 5 C pz
162 0.162966 6 C pz 537 0.163697 23 O pz
Vector 68 Occ=0.000000D+00 E=-1.253714D-01
MO Center= 4.2D-01, -7.3D-02, -3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.245208 1 C py 352 -0.230244 14 N pz
13 0.226826 1 C pz 101 0.225522 4 C s
348 -0.200419 14 N pz 266 -0.196441 11 N s
294 -0.181653 12 N pz 411 0.180108 18 O pz
210 0.170364 9 N py 44 0.168129 2 C px
Vector 69 Occ=0.000000D+00 E=-6.541471D-02
MO Center= 4.8D-01, 1.5D+00, 8.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.470707 14 N s 263 0.396504 11 N px
259 0.334643 11 N px 496 -0.241602 21 O px
467 -0.234888 20 O px 160 -0.225604 6 C px
255 0.224186 11 N px 492 -0.206366 21 O px
463 -0.194118 20 O px 17 0.193064 1 C pz
Vector 70 Occ=0.000000D+00 E=-6.087831D-02
MO Center= 1.1D-01, -6.4D-01, -9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.380005 1 C py 100 -0.342393 4 C pz
17 -0.330605 1 C pz 160 -0.300791 6 C px
208 -0.259853 9 N s 266 0.252665 11 N s
96 -0.238385 4 C pz 13 -0.233991 1 C pz
101 0.220492 4 C s 162 0.220807 6 C pz
Vector 71 Occ=0.000000D+00 E=-5.593816D-02
MO Center= -4.3D-01, -8.0D-01, -1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.501938 6 C pz 133 -0.451327 5 C pz
42 -0.333736 2 C pz 46 -0.306657 2 C pz
158 0.279987 6 C pz 353 0.275049 14 N s
129 -0.259598 5 C pz 75 0.234976 3 C pz
38 -0.217215 2 C pz 71 0.209958 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.062952D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.221326 8 H s 518 1.073221 22 H s
131 -0.876781 5 C px 101 -0.677168 4 C s
517 0.626076 22 H s 160 0.552642 6 C px
103 0.507733 4 C py 295 -0.483554 12 N s
44 -0.462513 2 C px 97 -0.424435 4 C s
Vector 73 Occ=0.000000D+00 E=-1.229290D-02
MO Center= -9.3D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.233821 10 C s 382 -2.217501 16 H s
208 -1.350633 9 N s 178 -1.286501 7 H s
233 1.116372 10 C s 73 -1.031462 3 C px
353 1.002257 14 N s 160 -0.853677 6 C px
44 0.834585 2 C px 392 -0.708238 17 H s
Vector 74 Occ=0.000000D+00 E= 2.394471D-03
MO Center= 6.2D-01, -1.9D+00, -8.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.506132 8 H s 131 -2.770701 5 C px
178 -2.529033 7 H s 73 -2.463666 3 C px
16 -2.299532 1 C py 101 -1.859993 4 C s
237 -1.656707 10 C s 208 1.624145 9 N s
15 -1.600042 1 C px 160 1.446467 6 C px
Vector 75 Occ=0.000000D+00 E= 5.738981D-03
MO Center= -2.3D+00, -1.9D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.000037 7 H s 73 2.820044 3 C px
72 -1.524195 3 C s 44 -1.514771 2 C px
15 1.465726 1 C px 101 -1.187404 4 C s
382 -1.102776 16 H s 353 1.072635 14 N s
131 1.065498 5 C px 160 -1.029259 6 C px
Vector 76 Occ=0.000000D+00 E= 1.101469D-02
MO Center= 3.0D-01, 3.1D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.807037 10 C s 188 3.360027 8 H s
160 2.775056 6 C px 131 -2.717087 5 C px
353 -1.676720 14 N s 392 -1.451537 17 H s
372 -1.442744 15 H s 15 -1.402462 1 C px
295 -1.384013 12 N s 103 -1.375299 4 C py
Vector 77 Occ=0.000000D+00 E= 2.720645D-02
MO Center= 2.0D-01, 7.6D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.143931 16 H s 295 2.686096 12 N s
208 -2.122309 9 N s 17 2.061184 1 C pz
392 -1.877378 17 H s 160 -1.575205 6 C px
46 -1.500942 2 C pz 211 -1.362277 9 N pz
269 -1.352221 11 N pz 372 -1.250937 15 H s
Vector 78 Occ=0.000000D+00 E= 3.316806D-02
MO Center= -3.1D-01, 3.3D-01, -9.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.345431 2 C px 160 2.938891 6 C px
295 2.733778 12 N s 392 2.463949 17 H s
353 -2.276771 14 N s 45 -1.946896 2 C py
372 -1.746856 15 H s 178 1.570759 7 H s
188 -1.547865 8 H s 103 -1.075899 4 C py
Vector 79 Occ=0.000000D+00 E= 3.785084D-02
MO Center= -6.3D-01, 1.3D-01, -5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.525330 15 H s 162 1.808720 6 C pz
16 1.760849 1 C py 133 -1.499268 5 C pz
101 1.478014 4 C s 382 -1.381518 16 H s
392 -1.351188 17 H s 295 -1.188616 12 N s
45 1.119304 2 C py 46 1.099997 2 C pz
Vector 80 Occ=0.000000D+00 E= 4.970051D-02
MO Center= -3.9D-01, 7.7D-02, -6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.069480 10 C s 103 3.701633 4 C py
44 -3.139840 2 C px 101 -2.754413 4 C s
132 -2.713093 5 C py 16 -2.334271 1 C py
188 -2.137043 8 H s 15 2.120558 1 C px
518 2.055485 22 H s 372 -1.989326 15 H s
Vector 81 Occ=0.000000D+00 E= 5.673573D-02
MO Center= 4.2D-01, -2.6D+00, -8.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.240471 6 C px 132 2.615099 5 C py
15 -2.496340 1 C px 518 2.420846 22 H s
103 2.306780 4 C py 372 2.177541 15 H s
44 2.030500 2 C px 392 -2.005542 17 H s
208 1.917133 9 N s 324 1.861604 13 O s
Vector 82 Occ=0.000000D+00 E= 6.046027D-02
MO Center= 2.7D-01, -5.5D-01, -8.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.085156 6 C px 16 -3.417725 1 C py
237 3.291832 10 C s 188 -3.194200 8 H s
353 -3.203389 14 N s 208 3.049880 9 N s
392 -2.481697 17 H s 15 -2.422479 1 C px
178 -2.179858 7 H s 43 2.070899 2 C s
Vector 83 Occ=0.000000D+00 E= 6.789197D-02
MO Center= -8.6D-01, -1.3D+00, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 3.786297 11 N s 295 3.701451 12 N s
16 -3.528607 1 C py 237 3.401578 10 C s
101 -3.129397 4 C s 44 3.060125 2 C px
103 -2.991561 4 C py 45 -2.476818 2 C py
46 -2.457150 2 C pz 162 -2.438853 6 C pz
Vector 84 Occ=0.000000D+00 E= 7.040413D-02
MO Center= -4.7D-02, -7.0D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.729894 1 C py 295 -2.841056 12 N s
372 -2.136188 15 H s 46 2.051312 2 C pz
162 1.896308 6 C pz 353 1.878477 14 N s
101 1.863587 4 C s 103 1.785154 4 C py
382 1.661502 16 H s 75 -1.631813 3 C pz
Vector 85 Occ=0.000000D+00 E= 7.489494D-02
MO Center= 4.3D-02, -1.2D+00, -7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.804398 5 C py 188 3.226608 8 H s
295 -2.980029 12 N s 16 2.477473 1 C py
44 -2.388626 2 C px 392 2.364943 17 H s
101 2.312191 4 C s 382 -2.272032 16 H s
161 -2.233721 6 C py 266 -2.225605 11 N s
Vector 86 Occ=0.000000D+00 E= 8.205308D-02
MO Center= -7.2D-02, -2.1D-02, -4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.817822 1 C py 160 -4.581576 6 C px
208 -3.468381 9 N s 101 3.241917 4 C s
73 -2.399782 3 C px 178 -2.319769 7 H s
132 2.253348 5 C py 103 2.195583 4 C py
353 1.967153 14 N s 382 1.969785 16 H s
Vector 87 Occ=0.000000D+00 E= 8.741807D-02
MO Center= 1.2D-02, -9.3D-01, -7.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.754525 10 C s 16 -5.198577 1 C py
101 -4.236914 4 C s 208 -3.373038 9 N s
104 2.563752 4 C pz 266 2.420161 11 N s
239 -2.073990 10 C py 17 1.772375 1 C pz
178 -1.757614 7 H s 269 -1.714876 11 N pz
Vector 88 Occ=0.000000D+00 E= 8.957922D-02
MO Center= -8.7D-01, -1.2D+00, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.250927 14 N s 295 -4.606203 12 N s
237 4.130705 10 C s 160 -3.173956 6 C px
162 3.133970 6 C pz 567 3.018627 24 O s
131 2.976389 5 C px 208 -2.568150 9 N s
102 -2.508945 4 C px 133 -2.409877 5 C pz
Vector 89 Occ=0.000000D+00 E= 9.432242D-02
MO Center= 3.0D-01, -9.2D-01, -6.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.285095 1 C py 101 7.380231 4 C s
208 -6.799391 9 N s 188 -6.540740 8 H s
266 -6.567872 11 N s 353 -6.079181 14 N s
103 6.040456 4 C py 131 4.988354 5 C px
44 4.800530 2 C px 382 -3.615101 16 H s
Vector 90 Occ=0.000000D+00 E= 9.787006D-02
MO Center= -5.6D-01, -5.4D-01, -8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.846624 10 C s 15 -6.713033 1 C px
16 -5.985615 1 C py 131 -5.071665 5 C px
73 -5.020965 3 C px 101 -4.743506 4 C s
178 -4.706984 7 H s 160 4.673040 6 C px
74 -4.042684 3 C py 188 4.044772 8 H s
Vector 91 Occ=0.000000D+00 E= 1.035775D-01
MO Center= -5.7D-02, -1.2D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.829209 5 C px 73 6.778833 3 C px
178 5.770224 7 H s 188 -5.167233 8 H s
102 -3.434535 4 C px 160 -3.397369 6 C px
74 3.168528 3 C py 237 2.835980 10 C s
15 2.740248 1 C px 353 2.363740 14 N s
Vector 92 Occ=0.000000D+00 E= 1.068732D-01
MO Center= 4.0D-01, -2.4D-02, -7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.122962 18 O s 295 4.190611 12 N s
266 3.570138 11 N s 353 -3.531760 14 N s
354 -2.743129 14 N px 355 2.457402 14 N py
470 -2.419646 20 O s 46 -2.141715 2 C pz
101 -2.110379 4 C s 268 -1.913825 11 N py
Vector 93 Occ=0.000000D+00 E= 1.108882D-01
MO Center= -9.6D-01, 1.3D-01, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.423044 10 C s 16 6.337101 1 C py
101 5.627501 4 C s 266 -4.988426 11 N s
74 4.683890 3 C py 178 4.432059 7 H s
211 4.197187 9 N pz 73 3.753264 3 C px
103 -3.264761 4 C py 372 -3.058612 15 H s
Vector 94 Occ=0.000000D+00 E= 1.149159D-01
MO Center= -5.2D-01, -8.0D-01, -2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.425596 10 C s 101 -6.626337 4 C s
131 -6.423278 5 C px 160 6.148489 6 C px
188 5.190831 8 H s 178 5.164998 7 H s
208 -5.122728 9 N s 266 4.899452 11 N s
14 -4.689106 1 C s 295 -3.577089 12 N s
Vector 95 Occ=0.000000D+00 E= 1.169027D-01
MO Center= -2.4D-01, 4.3D-01, -5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.864655 10 C s 295 -4.133156 12 N s
382 -3.717671 16 H s 268 3.186538 11 N py
266 -3.108734 11 N s 17 2.838851 1 C pz
103 2.829948 4 C py 211 2.807680 9 N pz
499 -2.809740 21 O s 45 2.740749 2 C py
Vector 96 Occ=0.000000D+00 E= 1.240354D-01
MO Center= 5.2D-01, -3.6D-02, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.274354 11 N py 470 5.129131 20 O s
353 4.391300 14 N s 101 3.757035 4 C s
499 -3.751383 21 O s 16 3.633910 1 C py
15 3.469240 1 C px 160 -3.264899 6 C px
266 -2.861615 11 N s 237 -2.810408 10 C s
Vector 97 Occ=0.000000D+00 E= 1.293209D-01
MO Center= -3.9D-01, 1.1D+00, -8.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.567861 9 N s 266 -7.648646 11 N s
17 -7.210971 1 C pz 382 -5.571143 16 H s
162 5.271099 6 C pz 46 5.132839 2 C pz
237 -4.663221 10 C s 372 4.576922 15 H s
16 -4.408428 1 C py 211 4.237350 9 N pz
Vector 98 Occ=0.000000D+00 E= 1.343054D-01
MO Center= -1.2D-01, 2.9D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.230614 1 C py 101 17.048837 4 C s
160 -8.136708 6 C px 237 -8.157338 10 C s
266 -7.751876 11 N s 208 -7.334647 9 N s
132 6.870877 5 C py 295 5.193116 12 N s
43 -5.082227 2 C s 74 5.032796 3 C py
Vector 99 Occ=0.000000D+00 E= 1.351885D-01
MO Center= -7.2D-01, -4.4D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.996200 2 C px 15 -6.442718 1 C px
567 -5.349203 24 O s 73 -5.032746 3 C px
101 5.020667 4 C s 132 4.837524 5 C py
45 -4.744180 2 C py 538 4.733348 23 O s
103 -4.708776 4 C py 237 4.705966 10 C s
Vector 100 Occ=0.000000D+00 E= 1.365094D-01
MO Center= -4.0D-01, 5.4D-01, -4.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.590778 11 N s 16 -10.577661 1 C py
101 -10.377648 4 C s 208 -6.689169 9 N s
162 5.735863 6 C pz 237 5.042515 10 C s
382 4.915909 16 H s 17 -4.277800 1 C pz
46 4.157506 2 C pz 133 -4.128471 5 C pz
Vector 101 Occ=0.000000D+00 E= 1.462809D-01
MO Center= -6.4D-01, 7.9D-01, -2.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.818372 1 C py 208 -11.327481 9 N s
160 -10.161220 6 C px 101 9.791893 4 C s
353 8.429634 14 N s 237 -8.119313 10 C s
15 6.358094 1 C px 74 5.297661 3 C py
43 -4.969292 2 C s 162 4.806357 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.480234D-01
MO Center= -3.5D-01, -2.5D-01, -6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.013963 1 C py 101 10.956232 4 C s
44 9.594849 2 C px 15 -8.183260 1 C px
132 7.538533 5 C py 237 -7.162612 10 C s
266 -5.891128 11 N s 102 5.854176 4 C px
160 5.761330 6 C px 159 -5.666990 6 C s
Vector 103 Occ=0.000000D+00 E= 1.550081D-01
MO Center= -2.9D-01, -5.3D-01, -4.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.284372 14 N s 15 5.105201 1 C px
160 -5.120262 6 C px 44 -4.936903 2 C px
131 4.897761 5 C px 188 -4.577344 8 H s
567 3.877234 24 O s 296 3.531492 12 N px
46 -3.479631 2 C pz 295 -3.229972 12 N s
Vector 104 Occ=0.000000D+00 E= 1.557117D-01
MO Center= 4.5D-01, 3.5D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.143836 14 N s 266 8.651982 11 N s
208 -8.306157 9 N s 237 -7.928470 10 C s
499 -5.588182 21 O s 470 5.501468 20 O s
160 -5.465567 6 C px 269 -4.490141 11 N pz
268 4.211908 11 N py 103 4.118486 4 C py
Vector 105 Occ=0.000000D+00 E= 1.583110D-01
MO Center= 4.4D-01, 6.9D-01, -9.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.755504 2 C py 44 -6.007203 2 C px
441 -5.828448 19 O s 16 -5.531010 1 C py
392 -5.064588 17 H s 295 -4.997432 12 N s
353 4.991722 14 N s 101 -4.509766 4 C s
74 -4.454651 3 C py 132 -4.132293 5 C py
Vector 106 Occ=0.000000D+00 E= 1.658679D-01
MO Center= -3.1D-01, 3.3D-01, -1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.843101 1 C py 101 13.874928 4 C s
266 -9.660062 11 N s 295 -8.858423 12 N s
74 8.105437 3 C py 132 7.147825 5 C py
160 -6.557648 6 C px 237 -5.377545 10 C s
441 -4.825978 19 O s 103 -4.722835 4 C py
Vector 107 Occ=0.000000D+00 E= 1.721514D-01
MO Center= 7.6D-01, 1.9D-01, -2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.150250 18 O s 46 -5.753752 2 C pz
266 5.693087 11 N s 208 -5.620783 9 N s
355 4.600408 14 N py 538 -4.316154 23 O s
441 -4.118420 19 O s 103 -4.048762 4 C py
237 -3.611341 10 C s 353 -3.605956 14 N s
Vector 108 Occ=0.000000D+00 E= 1.769586D-01
MO Center= -7.1D-01, -2.0D-02, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.176803 6 C px 208 11.949621 9 N s
353 -10.056499 14 N s 266 -8.043216 11 N s
17 -6.011579 1 C pz 15 -5.205302 1 C px
211 4.451532 9 N pz 45 -4.028904 2 C py
412 3.932588 18 O s 268 3.804790 11 N py
Vector 109 Occ=0.000000D+00 E= 1.809141D-01
MO Center= -2.7D-01, -1.3D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.317744 12 N s 44 9.719557 2 C px
103 -9.695808 4 C py 266 8.739282 11 N s
45 -8.258664 2 C py 162 -7.201055 6 C pz
353 -6.855568 14 N s 74 6.635191 3 C py
17 6.600746 1 C pz 160 6.052223 6 C px
Vector 110 Occ=0.000000D+00 E= 1.829169D-01
MO Center= -4.5D-01, -4.6D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.186179 12 N s 16 14.261012 1 C py
44 13.405308 2 C px 101 12.820061 4 C s
266 -11.936520 11 N s 46 -8.401086 2 C pz
237 -7.753108 10 C s 159 -7.194151 6 C s
43 -6.880098 2 C s 538 -6.751422 23 O s
Vector 111 Occ=0.000000D+00 E= 1.857461D-01
MO Center= -2.6D-01, -8.2D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.363969 1 C pz 208 -10.090929 9 N s
16 8.118411 1 C py 162 -7.893739 6 C pz
15 7.297467 1 C px 46 -6.013059 2 C pz
101 6.009047 4 C s 355 -5.649097 14 N py
441 5.494483 19 O s 353 -5.407315 14 N s
Vector 112 Occ=0.000000D+00 E= 1.862457D-01
MO Center= -1.5D-01, -7.6D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -12.833452 6 C px 353 12.871962 14 N s
295 -8.773449 12 N s 44 -6.810690 2 C px
74 6.241402 3 C py 15 6.139901 1 C px
16 6.098709 1 C py 132 5.997491 5 C py
161 -5.712328 6 C py 162 5.557092 6 C pz
Vector 113 Occ=0.000000D+00 E= 1.961253D-01
MO Center= -2.0D-01, 6.2D-01, -2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.019382 10 C s 266 14.255316 11 N s
101 -13.281145 4 C s 16 -12.450667 1 C py
208 -11.350429 9 N s 160 9.227715 6 C px
353 -8.118385 14 N s 162 -7.231694 6 C pz
132 -6.260953 5 C py 17 5.708852 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.086790D-01
MO Center= 1.0D+00, -1.5D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.928466 14 N s 16 -16.495497 1 C py
101 -15.553165 4 C s 266 11.813814 11 N s
160 -9.072823 6 C px 237 8.187499 10 C s
72 -7.192837 3 C s 268 -6.789090 11 N py
295 6.715971 12 N s 132 -6.663464 5 C py
Vector 115 Occ=0.000000D+00 E= 2.096012D-01
MO Center= 1.1D-01, -1.2D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.984953 1 C py 101 10.642018 4 C s
208 -8.608378 9 N s 295 -7.119912 12 N s
237 -6.597404 10 C s 132 4.727966 5 C py
74 4.541019 3 C py 160 -3.832460 6 C px
382 -3.565612 16 H s 14 3.477076 1 C s
Vector 116 Occ=0.000000D+00 E= 2.152769D-01
MO Center= -1.1D-01, -2.6D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.907126 1 C py 101 11.026533 4 C s
17 -9.390995 1 C pz 266 -7.444979 11 N s
44 6.712135 2 C px 295 6.680531 12 N s
162 5.806437 6 C pz 353 -5.433759 14 N s
132 5.115968 5 C py 46 5.058710 2 C pz
Vector 117 Occ=0.000000D+00 E= 2.192638D-01
MO Center= 4.4D-01, -6.8D-01, 2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.432220 2 C px 295 9.232072 12 N s
15 -6.345846 1 C px 46 -6.022380 2 C pz
188 -5.426084 8 H s 45 -5.362040 2 C py
17 5.250535 1 C pz 131 4.927625 5 C px
237 4.494318 10 C s 159 -4.299553 6 C s
Vector 118 Occ=0.000000D+00 E= 2.242416D-01
MO Center= -9.4D-03, -3.5D-01, -5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.735941 1 C py 101 10.875876 4 C s
44 8.103069 2 C px 74 6.194093 3 C py
353 6.150862 14 N s 237 -6.088790 10 C s
266 -6.061591 11 N s 295 4.972616 12 N s
208 -4.916633 9 N s 538 -4.577822 23 O s
Vector 119 Occ=0.000000D+00 E= 2.279359D-01
MO Center= -2.2D-01, -4.4D-01, 2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.097831 1 C py 15 -9.584890 1 C px
101 8.711499 4 C s 17 -8.450157 1 C pz
44 8.341605 2 C px 266 -8.352621 11 N s
160 7.210086 6 C px 46 6.441358 2 C pz
159 -6.079036 6 C s 178 5.441584 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315862D-01
MO Center= -3.2D-01, 6.2D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.480619 14 N s 17 -7.763345 1 C pz
160 -6.446942 6 C px 237 6.468496 10 C s
162 6.004198 6 C pz 295 5.364589 12 N s
266 -5.162231 11 N s 470 -5.090138 20 O s
161 -5.061623 6 C py 268 -4.756329 11 N py
Vector 121 Occ=0.000000D+00 E= 2.399666D-01
MO Center= -1.7D-01, 1.2D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.711051 6 C px 16 -12.952214 1 C py
101 -9.957284 4 C s 353 -9.343235 14 N s
15 -8.738834 1 C px 131 -6.821494 5 C px
43 6.439232 2 C s 161 4.444017 6 C py
132 -4.177232 5 C py 44 3.985845 2 C px
Vector 122 Occ=0.000000D+00 E= 2.429926D-01
MO Center= -6.9D-01, -1.3D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.678425 2 C py 16 10.518810 1 C py
237 -10.511686 10 C s 103 9.185737 4 C py
101 6.371013 4 C s 74 -5.887679 3 C py
297 -5.845752 12 N py 208 -4.762116 9 N s
132 4.328063 5 C py 295 -4.009629 12 N s
Vector 123 Occ=0.000000D+00 E= 2.498455D-01
MO Center= -1.0D+00, 2.2D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.889096 1 C px 44 -8.492418 2 C px
101 -6.142456 4 C s 16 -5.796915 1 C py
296 5.217897 12 N px 73 4.945706 3 C px
266 4.605164 11 N s 237 4.494579 10 C s
160 -4.318056 6 C px 132 -4.294085 5 C py
Vector 124 Occ=0.000000D+00 E= 2.516489D-01
MO Center= -4.8D-01, -7.7D-02, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.225949 10 C s 17 10.448424 1 C pz
16 -10.328698 1 C py 101 -9.671557 4 C s
162 -9.207843 6 C pz 295 -7.151990 12 N s
297 -6.669614 12 N py 44 -6.511716 2 C px
74 -5.960643 3 C py 131 -5.628353 5 C px
Vector 125 Occ=0.000000D+00 E= 2.584771D-01
MO Center= 4.1D-01, -7.8D-01, -8.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.575343 11 N s 16 -11.885014 1 C py
101 -11.502499 4 C s 132 -10.699403 5 C py
237 -9.098599 10 C s 17 -7.559378 1 C pz
43 7.000730 2 C s 159 6.207698 6 C s
74 -5.820022 3 C py 161 4.806402 6 C py
Vector 126 Occ=0.000000D+00 E= 2.603797D-01
MO Center= 2.4D-02, -4.0D-01, 3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.397706 1 C py 101 23.850673 4 C s
208 -19.615799 9 N s 17 13.249626 1 C pz
160 -13.075139 6 C px 15 12.128667 1 C px
237 -11.570739 10 C s 131 11.393636 5 C px
74 11.092421 3 C py 46 -9.581181 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.628446D-01
MO Center= -3.0D-01, -3.9D-01, 1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.685588 1 C py 237 -14.002620 10 C s
101 13.813821 4 C s 266 -9.036601 11 N s
295 -8.620051 12 N s 132 6.223988 5 C py
45 6.046799 2 C py 14 4.789410 1 C s
72 4.570440 3 C s 103 4.579597 4 C py
Vector 128 Occ=0.000000D+00 E= 2.698668D-01
MO Center= 4.4D-02, 4.4D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.308943 9 N s 237 -10.963446 10 C s
44 -8.716472 2 C px 15 6.937219 1 C px
295 -6.902116 12 N s 266 -6.507737 11 N s
16 -5.375694 1 C py 132 -4.776239 5 C py
73 4.744397 3 C px 233 -4.605685 10 C s
Vector 129 Occ=0.000000D+00 E= 2.785429D-01
MO Center= -3.5D-01, 1.4D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.398534 1 C pz 46 -13.377957 2 C pz
162 -11.871962 6 C pz 237 -8.817454 10 C s
295 8.536703 12 N s 266 -6.989978 11 N s
353 -6.336831 14 N s 233 -6.179670 10 C s
101 6.016812 4 C s 15 5.934648 1 C px
Vector 130 Occ=0.000000D+00 E= 2.790553D-01
MO Center= 1.1D-01, -1.1D+00, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.429135 9 N s 266 -5.246641 11 N s
44 -4.911304 2 C px 353 -4.716943 14 N s
499 4.662405 21 O s 15 4.550626 1 C px
297 4.246014 12 N py 104 4.162186 4 C pz
268 -4.113922 11 N py 161 -3.760316 6 C py
Vector 131 Occ=0.000000D+00 E= 2.855708D-01
MO Center= -4.5D-03, 2.7D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.927992 9 N s 16 -17.576683 1 C py
101 -15.187469 4 C s 353 15.053371 14 N s
15 -14.462756 1 C px 161 -10.760333 6 C py
131 -7.154730 5 C px 355 7.120263 14 N py
160 6.740594 6 C px 441 -6.487729 19 O s
Vector 132 Occ=0.000000D+00 E= 2.906501D-01
MO Center= 4.5D-01, -2.6D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.425348 14 N s 161 -7.948082 6 C py
441 -6.687622 19 O s 355 6.424426 14 N py
14 -5.973630 1 C s 73 5.937610 3 C px
237 5.819513 10 C s 268 -5.217638 11 N py
44 -5.122109 2 C px 72 -4.970961 3 C s
Vector 133 Occ=0.000000D+00 E= 2.933083D-01
MO Center= -2.5D-01, -1.1D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.533587 3 C px 15 8.189887 1 C px
353 -7.774090 14 N s 131 7.213883 5 C px
295 5.866578 12 N s 178 5.766624 7 H s
102 -5.729688 4 C px 44 -5.032620 2 C px
16 -4.612359 1 C py 101 -4.478126 4 C s
Vector 134 Occ=0.000000D+00 E= 2.954706D-01
MO Center= -2.8D-01, -8.6D-01, -4.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.656482 5 C px 266 8.417871 11 N s
73 7.853097 3 C px 188 -7.523595 8 H s
102 -7.072246 4 C px 208 -6.276901 9 N s
132 -5.896751 5 C py 160 -5.545937 6 C px
295 -5.560693 12 N s 45 5.265256 2 C py
Vector 135 Occ=0.000000D+00 E= 2.977739D-01
MO Center= -9.7D-01, -8.7D-01, 4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.475000 1 C py 101 15.053455 4 C s
208 -14.750262 9 N s 15 11.302239 1 C px
295 10.852869 12 N s 160 -10.682858 6 C px
43 -8.293193 2 C s 131 7.165929 5 C px
237 -6.355829 10 C s 162 5.806452 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.024082D-01
MO Center= 5.8D-01, -6.0D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.911775 14 N s 15 -7.653673 1 C px
160 5.730643 6 C px 355 -5.115838 14 N py
412 -5.037324 18 O s 44 5.011676 2 C px
266 4.909651 11 N s 354 -3.817629 14 N px
10 3.723577 1 C s 178 3.281294 7 H s
Vector 137 Occ=0.000000D+00 E= 3.123715D-01
MO Center= 9.4D-01, 7.6D-01, 5.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.632187 9 N s 266 -12.209298 11 N s
353 6.486400 14 N s 237 -6.431999 10 C s
269 4.980709 11 N pz 268 4.012470 11 N py
412 -3.746698 18 O s 101 3.423883 4 C s
74 2.605071 3 C py 355 -2.610323 14 N py
Vector 138 Occ=0.000000D+00 E= 3.139119D-01
MO Center= -6.1D-01, 7.7D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.340976 9 N s 266 -13.527723 11 N s
295 11.453993 12 N s 15 7.923521 1 C px
237 -6.809857 10 C s 44 -6.115035 2 C px
296 6.024027 12 N px 73 5.438310 3 C px
39 -5.277555 2 C s 211 4.929644 9 N pz
Vector 139 Occ=0.000000D+00 E= 3.152678D-01
MO Center= -3.2D-01, -5.2D-01, 6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.112557 1 C py 208 -12.667506 9 N s
101 12.482836 4 C s 160 -10.075613 6 C px
15 9.240781 1 C px 43 -9.064933 2 C s
296 8.410174 12 N px 74 8.278242 3 C py
353 8.252902 14 N s 295 7.864070 12 N s
Vector 140 Occ=0.000000D+00 E= 3.177511D-01
MO Center= 4.8D-01, -2.0D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.357628 11 N s 210 -8.175338 9 N py
161 -7.339195 6 C py 354 6.454948 14 N px
101 -5.729037 4 C s 45 4.451360 2 C py
324 4.326641 13 O s 132 4.200970 5 C py
73 -3.967324 3 C px 160 -3.931830 6 C px
Vector 141 Occ=0.000000D+00 E= 3.214767D-01
MO Center= 7.2D-02, 2.7D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.644500 9 N s 266 -10.853003 11 N s
44 9.934740 2 C px 15 -9.294175 1 C px
17 -8.795462 1 C pz 45 -7.203464 2 C py
161 -7.014030 6 C py 269 6.957414 11 N pz
295 6.968191 12 N s 160 6.683929 6 C px
Vector 142 Occ=0.000000D+00 E= 3.252898D-01
MO Center= 4.3D-01, 8.6D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 37.738631 11 N s 208 -19.274956 9 N s
211 -12.379237 9 N pz 101 -9.833398 4 C s
161 -9.194977 6 C py 269 -8.801750 11 N pz
268 -8.288109 11 N py 103 -5.921042 4 C py
14 -5.148267 1 C s 210 -5.002408 9 N py
Vector 143 Occ=0.000000D+00 E= 3.329956D-01
MO Center= 1.0D-01, 1.4D+00, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.474614 11 N s 237 -7.838812 10 C s
101 -7.411433 4 C s 211 -7.194937 9 N pz
295 7.200023 12 N s 16 -5.782287 1 C py
131 -4.181610 5 C px 17 3.832043 1 C pz
160 3.691258 6 C px 240 -3.626152 10 C pz
Vector 144 Occ=0.000000D+00 E= 3.357187D-01
MO Center= -5.5D-01, 1.1D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.293591 9 N py 237 -12.960728 10 C s
101 11.732748 4 C s 266 -10.610128 11 N s
160 -8.812968 6 C px 353 8.695298 14 N s
45 7.917291 2 C py 16 7.620534 1 C py
44 7.563914 2 C px 10 7.408201 1 C s
Vector 145 Occ=0.000000D+00 E= 3.396417D-01
MO Center= -4.6D-01, -6.9D-01, -7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.510209 11 N s 74 6.664886 3 C py
295 -5.818392 12 N s 160 -5.146089 6 C px
15 4.967193 1 C px 441 4.566685 19 O s
353 -4.483994 14 N s 355 -4.214223 14 N py
103 -4.090684 4 C py 268 -4.034010 11 N py
Vector 146 Occ=0.000000D+00 E= 3.474648D-01
MO Center= 4.6D-01, -1.8D-01, -7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.329651 11 N s 16 -36.270086 1 C py
101 -35.800339 4 C s 160 14.351458 6 C px
14 -10.763706 1 C s 43 10.411689 2 C s
159 10.448549 6 C s 211 -9.603334 9 N pz
237 9.506012 10 C s 132 -9.398594 5 C py
Vector 147 Occ=0.000000D+00 E= 3.486963D-01
MO Center= 2.2D-01, -3.5D-01, -5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.427626 10 C s 353 -9.515938 14 N s
208 9.086157 9 N s 266 -8.881010 11 N s
15 8.745839 1 C px 441 8.035948 19 O s
355 -7.817535 14 N py 354 6.666476 14 N px
44 -6.303317 2 C px 160 -6.260988 6 C px
Vector 148 Occ=0.000000D+00 E= 3.560791D-01
MO Center= 6.1D-01, -3.8D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.663079 6 C px 16 -11.779218 1 C py
101 -6.449507 4 C s 208 6.409776 9 N s
15 -6.130922 1 C px 43 5.744806 2 C s
103 -5.510387 4 C py 355 5.521346 14 N py
324 -5.413785 13 O s 131 -5.160202 5 C px
Vector 149 Occ=0.000000D+00 E= 3.606540D-01
MO Center= -1.2D+00, -7.4D-02, -4.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.206070 11 N s 44 16.010077 2 C px
16 15.049669 1 C py 208 -14.698526 9 N s
353 12.222869 14 N s 45 -11.985500 2 C py
159 -10.139968 6 C s 15 -9.686197 1 C px
74 6.660357 3 C py 211 -6.301797 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.631868D-01
MO Center= 2.5D-01, 8.4D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.456637 11 N s 208 -17.995266 9 N s
211 -13.668208 9 N pz 101 -12.403516 4 C s
295 12.017542 12 N s 268 -9.377143 11 N py
160 -8.923081 6 C px 16 -8.153959 1 C py
45 -8.062970 2 C py 14 -7.391652 1 C s
Vector 151 Occ=0.000000D+00 E= 3.692898D-01
MO Center= 5.1D-02, 3.4D-01, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.539797 1 C py 237 -11.713328 10 C s
208 -10.354672 9 N s 101 9.518187 4 C s
160 -8.466734 6 C px 45 6.969817 2 C py
353 6.270751 14 N s 210 -6.141169 9 N py
412 -5.483885 18 O s 268 5.412768 11 N py
Vector 152 Occ=0.000000D+00 E= 3.705965D-01
MO Center= 2.5D-01, 2.4D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.472220 11 N s 16 -14.775486 1 C py
103 -14.344741 4 C py 161 -11.784280 6 C py
101 -11.663560 4 C s 297 10.467673 12 N py
295 9.930771 12 N s 45 -8.844292 2 C py
538 -8.704119 23 O s 14 -6.231029 1 C s
Vector 153 Occ=0.000000D+00 E= 3.778969D-01
MO Center= -3.1D-01, -4.4D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.688806 2 C py 295 -11.555374 12 N s
103 11.084894 4 C py 16 9.931574 1 C py
208 -9.337968 9 N s 74 -7.680367 3 C py
44 -6.923814 2 C px 17 6.636545 1 C pz
355 -6.097681 14 N py 441 5.849208 19 O s
Vector 154 Occ=0.000000D+00 E= 3.839125D-01
MO Center= 8.4D-02, 9.2D-01, 6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 30.786932 1 C py 101 30.259451 4 C s
208 -26.442388 9 N s 266 -24.325665 11 N s
103 13.985431 4 C py 45 11.745083 2 C py
237 -10.779260 10 C s 72 10.657509 3 C s
14 9.782947 1 C s 44 9.334844 2 C px
Vector 155 Occ=0.000000D+00 E= 3.882961D-01
MO Center= 1.6D-01, 7.2D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 48.920935 11 N s 101 -39.056461 4 C s
16 -34.306568 1 C py 237 18.790232 10 C s
211 -16.707509 9 N pz 208 -14.743507 9 N s
132 -13.875873 5 C py 268 -13.265171 11 N py
44 -12.763605 2 C px 14 -12.618862 1 C s
Vector 156 Occ=0.000000D+00 E= 3.937451D-01
MO Center= -7.1D-01, -3.5D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.265678 1 C py 101 26.239427 4 C s
295 25.494147 12 N s 160 -19.596778 6 C px
43 -13.651430 2 C s 353 12.444493 14 N s
208 -11.944255 9 N s 567 -11.506361 24 O s
15 10.871513 1 C px 266 -10.322019 11 N s
Vector 157 Occ=0.000000D+00 E= 4.022292D-01
MO Center= 5.3D-01, 5.8D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.965194 1 C py 208 -21.843102 9 N s
353 -15.616468 14 N s 101 13.083409 4 C s
470 -11.023782 20 O s 15 10.122797 1 C px
160 -10.063141 6 C px 266 8.880994 11 N s
268 -8.473734 11 N py 17 7.306494 1 C pz
Vector 158 Occ=0.000000D+00 E= 4.087411D-01
MO Center= 4.6D-01, 7.3D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 25.316158 14 N s 208 -24.574995 9 N s
16 17.274807 1 C py 266 12.940783 11 N s
44 11.438495 2 C px 17 10.696269 1 C pz
101 10.621159 4 C s 441 -10.476519 19 O s
160 -9.821804 6 C px 211 -8.554542 9 N pz
Vector 159 Occ=0.000000D+00 E= 4.146460D-01
MO Center= -5.8D-01, 5.9D-01, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.958179 12 N s 44 17.760282 2 C px
160 17.586652 6 C px 15 -16.478707 1 C px
208 13.689363 9 N s 296 -11.927752 12 N px
567 -11.265591 24 O s 101 -10.440858 4 C s
45 -9.482295 2 C py 237 9.212061 10 C s
Vector 160 Occ=0.000000D+00 E= 4.172394D-01
MO Center= 5.8D-01, 2.0D-01, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.630345 9 N s 353 23.926184 14 N s
16 -17.713360 1 C py 101 -12.550681 4 C s
237 12.087659 10 C s 266 -12.036580 11 N s
295 10.834067 12 N s 269 9.542114 11 N pz
412 -9.289633 18 O s 161 -7.593981 6 C py
Vector 161 Occ=0.000000D+00 E= 4.275786D-01
MO Center= -3.1D-01, 1.6D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.387968 11 N s 101 -14.776949 4 C s
16 -13.112484 1 C py 211 -12.328169 9 N pz
353 -11.682943 14 N s 295 10.323084 12 N s
160 10.109767 6 C px 210 9.609969 9 N py
567 -8.908249 24 O s 17 8.377528 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.384348D-01
MO Center= -3.9D-01, 5.7D-05, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.364732 6 C px 266 -9.068837 11 N s
15 -9.014879 1 C px 44 8.578883 2 C px
237 8.319357 10 C s 17 7.139256 1 C pz
162 -6.883133 6 C pz 68 -5.762122 3 C s
356 5.200426 14 N pz 210 -4.956109 9 N py
Vector 163 Occ=0.000000D+00 E= 4.449027D-01
MO Center= 6.2D-02, -6.5D-02, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.609310 11 N s 101 -12.994872 4 C s
16 -12.548147 1 C py 499 -9.291320 21 O s
470 9.238093 20 O s 74 -8.635427 3 C py
39 7.542896 2 C s 155 7.468266 6 C s
132 -6.453590 5 C py 126 -6.373276 5 C s
Vector 164 Occ=0.000000D+00 E= 4.480088D-01
MO Center= -5.1D-03, 1.4D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.558519 11 N s 470 -15.743327 20 O s
44 -14.184479 2 C px 101 -12.295496 4 C s
160 -10.320766 6 C px 15 9.053352 1 C px
17 -9.050454 1 C pz 46 8.961260 2 C pz
74 -8.630010 3 C py 353 7.621204 14 N s
Vector 165 Occ=0.000000D+00 E= 4.595117D-01
MO Center= -2.3D-01, -5.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.582270 1 C py 101 14.502423 4 C s
208 -13.506703 9 N s 441 7.953042 19 O s
237 -6.815563 10 C s 538 -6.701550 23 O s
72 5.166129 3 C s 74 4.996720 3 C py
324 -4.834454 13 O s 355 -4.651513 14 N py
Vector 166 Occ=0.000000D+00 E= 4.643049D-01
MO Center= 1.4D-01, -6.9D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.685657 12 N s 266 12.879944 11 N s
441 -11.387647 19 O s 353 10.848474 14 N s
10 -8.723201 1 C s 538 -8.333495 23 O s
237 -8.279650 10 C s 499 -8.223919 21 O s
68 -7.512568 3 C s 355 7.401091 14 N py
Vector 167 Occ=0.000000D+00 E= 4.667234D-01
MO Center= -1.1D+00, -1.6D-01, 9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 14.937826 23 O s 295 -12.045649 12 N s
567 -7.948041 24 O s 44 -7.786641 2 C px
45 7.756951 2 C py 160 -7.500351 6 C px
297 -7.241439 12 N py 208 -6.838240 9 N s
298 -6.843632 12 N pz 15 6.626110 1 C px
Vector 168 Occ=0.000000D+00 E= 4.764062D-01
MO Center= -7.3D-02, 2.4D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.402448 9 N py 538 13.599111 23 O s
353 11.078195 14 N s 16 9.270382 1 C py
101 8.660611 4 C s 160 -8.479784 6 C px
297 -8.189457 12 N py 268 -7.766240 11 N py
295 -7.625792 12 N s 97 7.244483 4 C s
Vector 169 Occ=0.000000D+00 E= 4.785277D-01
MO Center= -2.6D-01, -7.1D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.015937 19 O s 567 -12.813089 24 O s
295 12.438189 12 N s 44 10.668315 2 C px
68 -8.358465 3 C s 353 -8.215810 14 N s
297 -8.017336 12 N py 16 7.527422 1 C py
412 -7.188021 18 O s 538 6.978329 23 O s
Vector 170 Occ=0.000000D+00 E= 4.828036D-01
MO Center= 4.8D-01, -1.9D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.366981 11 N s 412 -16.114127 18 O s
160 -13.354672 6 C px 470 -11.260364 20 O s
441 11.014978 19 O s 208 -10.734241 9 N s
15 10.288019 1 C px 353 10.102897 14 N s
355 -9.612916 14 N py 354 9.013257 14 N px
Vector 171 Occ=0.000000D+00 E= 4.939897D-01
MO Center= -3.2D-01, 5.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.460050 11 N s 16 -23.159131 1 C py
101 -21.768404 4 C s 499 -16.986654 21 O s
268 11.827301 11 N py 470 10.261245 20 O s
210 -9.354729 9 N py 237 9.260580 10 C s
538 9.133764 23 O s 567 -8.775235 24 O s
Vector 172 Occ=0.000000D+00 E= 5.013881D-01
MO Center= -4.4D-01, 1.8D-01, -7.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 12.460638 24 O s 499 -10.559380 21 O s
295 -10.049907 12 N s 266 8.711545 11 N s
237 8.504898 10 C s 101 -8.240492 4 C s
44 -8.087522 2 C px 16 -7.857758 1 C py
470 7.581679 20 O s 10 6.733411 1 C s
center of mass
--------------
x = -0.06290046 y = -0.02999511 z = 0.03022269
moments of inertia (a.u.)
------------------
4065.610332571608 -148.476166609580 562.093451318649
-148.476166609580 3679.745658902560 -530.049293704834
562.093451318649 -530.049293704834 6153.181337364886
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.212193 4.822681 4.822681 -9.857555
1 0 1 0 -2.198761 1.705601 1.705601 -5.609964
1 0 0 1 -1.566197 -0.278240 -0.278240 -1.009717
2 2 0 0 -88.907193 -775.591900 -775.591900 1462.276607
2 1 1 0 -5.153236 -35.945764 -35.945764 66.738292
2 1 0 1 0.822204 141.502466 141.502466 -282.182728
2 0 2 0 -67.747239 -900.600585 -900.600585 1733.453930
2 0 1 1 -3.827476 -129.036600 -129.036600 254.245723
2 0 0 2 -79.396623 -245.470190 -245.470190 411.543756
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.141911 0.122196 -0.337487 -0.000145 0.000018 -0.000466
2 C -2.411694 -1.127829 0.222841 0.000162 0.000037 0.000265
3 C -2.677444 -3.722266 0.090155 -0.000039 0.000043 -0.000070
4 C -0.598352 -5.205425 -0.535829 0.000041 -0.000105 0.000113
5 C 1.694827 -4.051989 -1.099245 0.000106 0.000072 0.000146
6 C 1.865221 -1.443484 -1.043379 0.000073 0.000049 0.000075
7 H -4.479155 -4.587447 0.489117 -0.000032 -0.000014 -0.000019
8 H 3.349820 -5.141963 -1.591706 -0.000023 0.000006 -0.000114
9 N 0.143098 2.773283 -0.196664 0.000222 -0.000077 0.000031
10 C -0.780048 4.528382 -2.110219 0.000222 0.000219 0.000123
11 N 0.904869 3.761872 2.100077 -0.000185 0.000045 0.000208
12 N -4.698476 0.299892 0.986467 0.000242 -0.000016 0.000038
13 O -0.938479 -7.739921 -0.580819 0.000232 -0.000093 -0.000051
14 N 4.331635 -0.360385 -1.793169 -0.000018 -0.000052 0.000002
15 H -2.422841 5.562771 -1.429191 -0.000058 -0.000024 -0.000011
16 H -1.281550 3.415634 -3.760200 -0.000209 -0.000051 0.000085
17 H 0.707597 5.848349 -2.621644 0.000061 -0.000099 -0.000066
18 O 6.216741 -1.513055 -1.124259 0.000019 -0.000098 0.000006
19 O 4.309074 1.554275 -3.081236 -0.000038 0.000076 -0.000006
20 O 1.568963 2.243651 3.716661 -0.000116 0.000214 -0.000247
21 O 0.884506 6.058615 2.279940 0.000025 -0.000222 -0.000013
22 H 0.610835 -8.596766 -0.997317 -0.000260 0.000146 0.000047
23 O -4.410107 2.229295 2.214600 0.000019 -0.000033 0.000067
24 O -6.732416 -0.586695 0.338017 -0.000303 -0.000041 -0.000144
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.07 |
----------------------------------------
| WALL | 0.04 | 64.58 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 24 -1015.93175369 -1.6D-05 0.00035 0.00007 0.01347 0.03611 9207.1
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40291 -0.00001
2 Stretch 1 6 1.39789 0.00003
3 Stretch 1 9 1.41295 0.00001
4 Stretch 2 3 1.38189 -0.00002
5 Stretch 2 12 1.48272 -0.00002
6 Stretch 3 4 1.39147 0.00001
7 Stretch 3 7 1.07852 0.00003
8 Stretch 4 5 1.39069 0.00004
9 Stretch 4 13 1.35343 -0.00005
10 Stretch 5 6 1.38362 -0.00004
11 Stretch 5 8 1.08055 0.00001
12 Stretch 6 14 1.47966 -0.00006
13 Stretch 9 10 1.45829 -0.00007
14 Stretch 9 11 1.38323 -0.00011
15 Stretch 10 15 1.08868 0.00003
16 Stretch 10 16 1.08606 0.00001
17 Stretch 10 17 1.08668 0.00000
18 Stretch 11 20 1.22506 -0.00035
19 Stretch 11 21 1.21915 -0.00022
20 Stretch 12 23 1.21987 0.00001
21 Stretch 12 24 1.22324 0.00032
22 Stretch 13 22 0.96247 -0.00030
23 Stretch 14 18 1.22167 0.00007
24 Stretch 14 19 1.22119 0.00007
25 Bend 1 2 3 123.01349 0.00002
26 Bend 1 2 12 121.07060 0.00002
27 Bend 1 6 5 123.19516 0.00000
28 Bend 1 6 14 120.81575 0.00005
29 Bend 1 9 10 124.05386 0.00005
30 Bend 1 9 11 116.93367 0.00003
31 Bend 2 1 6 115.31121 -0.00001
32 Bend 2 1 9 123.25697 0.00002
33 Bend 2 3 4 119.47332 0.00000
34 Bend 2 3 7 120.11676 0.00000
35 Bend 2 12 23 118.00683 -0.00004
36 Bend 2 12 24 116.50209 0.00005
37 Bend 3 2 12 115.91466 -0.00004
38 Bend 3 4 5 119.56533 -0.00001
39 Bend 3 4 13 117.25731 -0.00002
40 Bend 4 3 7 120.40665 0.00000
41 Bend 4 5 6 119.35042 0.00000
42 Bend 4 5 8 121.64482 0.00000
43 Bend 4 13 22 110.95247 0.00000
44 Bend 5 4 13 123.17527 0.00003
45 Bend 5 6 14 115.98878 -0.00006
46 Bend 6 1 9 121.43081 -0.00001
47 Bend 6 5 8 119.00379 0.00000
48 Bend 6 14 18 116.68994 -0.00003
49 Bend 6 14 19 117.54365 -0.00001
50 Bend 9 10 15 110.96806 0.00000
51 Bend 9 10 16 107.14528 -0.00003
52 Bend 9 10 17 109.85456 0.00000
53 Bend 9 11 20 116.68825 -0.00002
54 Bend 9 11 21 116.29877 0.00002
55 Bend 10 9 11 117.83179 -0.00008
56 Bend 15 10 16 110.09695 -0.00005
57 Bend 15 10 17 109.73875 0.00004
58 Bend 16 10 17 108.98394 0.00004
59 Bend 18 14 19 125.72928 0.00004
60 Bend 20 11 21 126.99913 0.00000
61 Bend 23 12 24 125.48787 -0.00001
62 Torsion 1 2 3 4 2.39984 0.00003
63 Torsion 1 2 3 7 -178.25440 0.00002
64 Torsion 1 2 12 23 -33.37947 -0.00005
65 Torsion 1 2 12 24 147.23659 -0.00006
66 Torsion 1 6 5 4 2.83003 0.00000
67 Torsion 1 6 5 8 -177.52229 -0.00003
68 Torsion 1 6 14 18 142.50955 0.00003
69 Torsion 1 6 14 19 -39.57830 0.00002
70 Torsion 1 9 10 15 107.37652 0.00000
71 Torsion 1 9 10 16 -12.84319 0.00007
72 Torsion 1 9 10 17 -131.09500 0.00005
73 Torsion 1 9 11 20 8.81739 0.00000
74 Torsion 1 9 11 21 -172.44026 0.00000
75 Torsion 2 1 6 5 -2.51240 0.00002
76 Torsion 2 1 6 14 177.27449 0.00001
77 Torsion 2 1 9 10 -77.76421 -0.00002
78 Torsion 2 1 9 11 89.51771 -0.00006
79 Torsion 2 3 4 5 -2.08959 -0.00002
80 Torsion 2 3 4 13 178.41924 0.00000
81 Torsion 3 2 1 6 -0.13655 -0.00003
82 Torsion 3 2 1 9 -179.77498 0.00000
83 Torsion 3 2 12 23 147.01567 -0.00003
84 Torsion 3 2 12 24 -32.36827 -0.00004
85 Torsion 3 4 5 6 -0.41618 0.00000
86 Torsion 3 4 5 8 179.94577 0.00003
87 Torsion 3 4 13 22 -178.80122 -0.00002
88 Torsion 4 3 2 12 -178.00378 0.00001
89 Torsion 4 5 6 14 -176.96634 0.00000
90 Torsion 5 4 3 7 178.56658 -0.00001
91 Torsion 5 4 13 22 1.72755 0.00000
92 Torsion 5 6 1 9 177.13325 -0.00002
93 Torsion 5 6 14 18 -37.68885 0.00002
94 Torsion 5 6 14 19 140.22330 0.00002
95 Torsion 6 1 2 12 -179.71272 -0.00001
96 Torsion 6 1 9 10 102.61886 0.00002
97 Torsion 6 1 9 11 -90.09922 -0.00002
98 Torsion 6 5 4 13 179.04340 -0.00002
99 Torsion 7 3 2 12 1.34199 0.00001
100 Torsion 7 3 4 13 -0.92458 0.00001
101 Torsion 8 5 4 13 -0.59465 0.00001
102 Torsion 8 5 6 14 2.68133 -0.00003
103 Torsion 9 1 2 12 0.64886 0.00002
104 Torsion 9 1 6 14 -3.07986 -0.00002
105 Torsion 10 9 11 20 176.91413 -0.00002
106 Torsion 10 9 11 21 -4.34352 -0.00002
107 Torsion 11 9 10 15 -59.79996 0.00002
108 Torsion 11 9 10 16 179.98033 0.00010
109 Torsion 11 9 10 17 61.72852 0.00008
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.32328E-07
Largest S eigenvalue : 5.95105E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.32D-07 5.32D-07 5.58D-07 2.06D-06 4.23D-06 5.95D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 8914.2
Time prior to 1st pass: 8914.2
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9316970118 -2.44D+03 6.01D-05 4.03D-04 8939.5
d= 0,ls=0.0,diis 2 -1015.9317567104 -5.97D-05 8.07D-06 5.67D-06 8960.9
d= 0,ls=0.0,diis 3 -1015.9317571552 -4.45D-07 4.36D-06 4.93D-06 8982.4
Total DFT energy = -1015.931757155239
One electron energy = -4216.850277936537
Coulomb energy = 1904.443638553206
Exchange-Corr. energy = -127.866147170529
Nuclear repulsion energy = 1424.341029398621
Numeric. integr. density = 131.999973439413
Total iterative time = 68.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023638D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452890 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273935D+00
MO Center= 1.9D+00, -2.1D-02, -8.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.365119 14 N s 433 0.249565 19 O s
404 0.248163 18 O s 349 0.162047 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273306D+00
MO Center= -2.1D+00, 2.6D-01, 4.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.365152 12 N s 530 0.251008 23 O s
559 0.246944 24 O s 291 0.159719 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262346D+00
MO Center= 4.9D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400975 11 N s 491 0.250068 21 O s
462 0.239546 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130054D+00
MO Center= -3.4D-01, -3.9D+00, -3.3D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505016 13 O s 320 0.349371 13 O s
312 -0.171462 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101473D+00
MO Center= 2.5D+00, -6.0D-02, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.352523 18 O s 433 -0.351967 19 O s
408 0.242484 18 O s 437 -0.242100 19 O s
347 -0.158258 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100587D+00
MO Center= -2.6D+00, 3.1D-01, 5.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353101 24 O s 530 -0.349998 23 O s
534 -0.245706 23 O s 563 0.244703 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080647D+00
MO Center= 5.7D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350491 21 O s 462 -0.347543 20 O s
466 -0.256742 20 O s 495 0.253715 21 O s
260 0.202960 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015828D+00
MO Center= 9.3D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401584 9 N s 204 0.244278 9 N s
6 0.179114 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415235D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220199 6 C s 35 0.214199 2 C s
122 0.184489 5 C s 64 0.180185 3 C s
200 -0.155884 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768598D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262330 2 C s 151 -0.256605 6 C s
64 0.163838 3 C s 353 0.162905 14 N s
295 -0.161868 12 N s 122 -0.156980 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349471D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278804 4 C s 6 -0.179338 1 C s
64 0.171577 3 C s 122 0.171297 5 C s
Vector 30 Occ=2.000000D+00 E=-7.737065D-01
MO Center= 4.9D-04, 9.9D-01, -4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.194794 11 N s 229 -0.189950 10 C s
6 -0.177999 1 C s
Vector 31 Occ=2.000000D+00 E=-7.704620D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.314266 10 C s 6 -0.187790 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563557D-01
MO Center= 3.8D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281215 5 C s 64 -0.260839 3 C s
345 -0.160293 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990815D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.218047 4 C s 318 0.157445 13 O py
Vector 34 Occ=2.000000D+00 E=-6.491976D-01
MO Center= -2.3D-01, -6.2D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.143972 1 C py 287 -0.143739 12 N s
151 -0.136696 6 C s
Vector 35 Occ=2.000000D+00 E=-6.393177D-01
MO Center= 1.9D-01, -2.6D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219588 14 N s 408 -0.171268 18 O s
404 -0.166458 18 O s 437 -0.165814 19 O s
433 -0.160449 19 O s
Vector 36 Occ=2.000000D+00 E=-6.185726D-01
MO Center= 3.8D-02, -9.3D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.155140 19 O s
Vector 37 Occ=2.000000D+00 E=-5.974162D-01
MO Center= -3.7D-01, -3.7D-01, -7.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.213834 9 N s 534 -0.172037 23 O s
266 -0.157743 11 N s
Vector 38 Occ=2.000000D+00 E=-5.866772D-01
MO Center= 5.7D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.296339 9 N s 466 -0.258183 20 O s
462 -0.238046 20 O s 258 0.233164 11 N s
495 -0.227421 21 O s 491 -0.204191 21 O s
266 -0.191378 11 N s 262 0.155896 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802608D-01
MO Center= 5.8D-02, -2.8D-03, -8.6D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.211854 9 N s 353 0.158375 14 N s
290 0.151471 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731199D-01
MO Center= -6.9D-01, -3.3D-01, 2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.197338 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.667182D-01
MO Center= 1.4D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271242 11 N px 255 0.178819 11 N px
263 0.165344 11 N px
Vector 42 Occ=2.000000D+00 E=-5.639708D-01
MO Center= 1.6D+00, -1.3D-01, -6.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241480 14 N pz 435 0.165268 19 O py
344 0.158905 14 N pz 437 0.159493 19 O s
408 -0.157442 18 O s
Vector 43 Occ=2.000000D+00 E=-5.583233D-01
MO Center= -1.9D+00, -6.8D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238588 24 O s 559 0.200968 24 O s
288 0.178116 12 N px 560 -0.172424 24 O px
Vector 44 Occ=2.000000D+00 E=-5.547760D-01
MO Center= -5.5D-02, 1.6D+00, 2.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178626 21 O s 491 0.150017 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492483D-01
MO Center= 9.9D-01, -7.7D-02, -4.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202645 14 N py 437 -0.191385 19 O s
408 0.164675 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311454D-01
MO Center= 5.5D-02, -3.8D-01, 5.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.156037 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158557D-01
MO Center= -2.4D-01, 5.9D-01, 6.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.170442 20 O s 495 -0.167041 21 O s
260 0.157003 11 N py
Vector 48 Occ=2.000000D+00 E=-4.871384D-01
MO Center= -5.8D-01, -4.0D-01, -5.6D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155344 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804061D-01
MO Center= -3.2D-01, -2.4D+00, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.230276 13 O pz 101 -0.219931 4 C s
16 -0.211315 1 C py 96 0.199364 4 C pz
323 0.200247 13 O pz 266 0.192955 11 N s
315 0.156883 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720376D-01
MO Center= -4.3D-02, -9.2D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.136789 10 C px 65 0.135896 3 C px
186 0.129994 8 H s
Vector 51 Occ=2.000000D+00 E=-4.574412D-01
MO Center= -3.4D-01, 1.1D+00, -7.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.196417 10 C px 370 -0.168229 15 H s
Vector 52 Occ=2.000000D+00 E=-4.446655D-01
MO Center= -2.8D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222892 10 C py 380 -0.213456 16 H s
266 0.180808 11 N s 227 0.159560 10 C py
390 0.154899 17 H s 235 0.151037 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360963D-01
MO Center= -4.0D-01, -3.2D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255227 13 O px 320 -0.221121 13 O s
321 0.200458 13 O px 313 0.178841 13 O px
94 -0.169087 4 C px 98 -0.161561 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148024D-01
MO Center= -2.1D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.256855 11 N s 319 -0.224408 13 O pz
101 -0.207098 4 C s 323 -0.199906 13 O pz
16 -0.187489 1 C py 9 0.159908 1 C pz
154 0.154556 6 C pz 315 -0.153240 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612298D-01
MO Center= -4.9D-02, -6.1D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.189043 18 O py 561 0.181666 24 O py
410 0.171658 18 O py 565 0.165519 24 O py
Vector 56 Occ=2.000000D+00 E=-3.567763D-01
MO Center= 2.2D+00, 1.8D-01, -9.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.318970 1 C py 436 0.248511 19 O pz
101 0.239296 4 C s 440 0.229254 19 O pz
407 -0.219689 18 O pz 160 -0.206819 6 C px
411 -0.195575 18 O pz 155 -0.172399 6 C s
432 0.171528 19 O pz 208 -0.157120 9 N s
Vector 57 Occ=2.000000D+00 E=-3.557644D-01
MO Center= -2.0D+00, 5.3D-01, 5.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.226642 23 O pz 531 -0.212941 23 O px
537 0.211170 23 O pz 535 -0.199850 23 O px
562 -0.163042 24 O pz 529 0.157044 23 O pz
39 0.153094 2 C s
Vector 58 Occ=2.000000D+00 E=-3.527784D-01
MO Center= -1.1D+00, 3.6D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.215454 12 N s 44 0.204188 2 C px
16 0.195149 1 C py 562 0.189289 24 O pz
434 0.186461 19 O px 566 0.175734 24 O pz
438 0.172685 19 O px 45 -0.165349 2 C py
353 0.164165 14 N s 531 -0.160687 23 O px
Vector 59 Occ=2.000000D+00 E=-3.502098D-01
MO Center= 7.8D-01, 2.3D-01, -5.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.224833 19 O px 438 0.209713 19 O px
160 -0.167676 6 C px 430 0.157462 19 O px
407 -0.152846 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.443971D-01
MO Center= 4.6D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.403819 9 N s 494 0.279691 21 O pz
498 0.254461 21 O pz 16 -0.226196 1 C py
465 0.211777 20 O pz 490 0.196138 21 O pz
101 -0.189859 4 C s 469 0.183435 20 O pz
461 0.151842 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362588D-01
MO Center= -2.3D-01, -6.3D-02, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.210260 24 O py 565 0.189997 24 O py
406 -0.182592 18 O py 531 0.169784 23 O px
410 -0.162198 18 O py 535 0.158844 23 O px
434 0.156651 19 O px
Vector 62 Occ=2.000000D+00 E=-3.277904D-01
MO Center= 4.0D-01, 2.1D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.283541 20 O px 492 -0.282872 21 O px
467 0.257112 20 O px 496 -0.256018 21 O px
459 0.195176 20 O px 488 -0.194640 21 O px
101 -0.169193 4 C s 208 0.160776 9 N s
16 -0.152849 1 C py
Vector 63 Occ=2.000000D+00 E=-3.201470D-01
MO Center= -5.0D-02, -6.4D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.159574 11 N s 38 -0.154347 2 C pz
434 -0.154401 19 O px 125 0.150794 5 C pz
Vector 64 Occ=2.000000D+00 E=-3.177884D-01
MO Center= 3.6D-01, 7.6D-01, 9.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.238144 20 O py 468 0.212325 20 O py
494 -0.209612 21 O pz 10 0.198525 1 C s
266 -0.197992 11 N s 498 -0.197012 21 O pz
460 0.167237 20 O py 469 0.160846 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.975796D-01
MO Center= 9.5D-02, 1.3D+00, 3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.310202 9 N px 205 0.304144 9 N px
197 0.208897 9 N px 11 -0.164029 1 C px
209 0.150450 9 N px
Vector 66 Occ=2.000000D+00 E=-2.918424D-01
MO Center= 3.0D-02, -3.6D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.176567 1 C pz 319 0.168968 13 O pz
323 0.162029 13 O pz 494 -0.160524 21 O pz
498 -0.153655 21 O pz 464 0.151028 20 O py
Vector 67 Occ=0.000000D+00 E=-1.325469D-01
MO Center= -5.7D-01, -5.5D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.269598 1 C py 101 0.207433 4 C s
294 -0.200446 12 N pz 266 -0.193610 11 N s
129 -0.191902 5 C pz 71 0.186174 3 C pz
290 -0.177979 12 N pz 133 -0.167839 5 C pz
162 0.163478 6 C pz 537 0.162338 23 O pz
Vector 68 Occ=0.000000D+00 E=-1.254081D-01
MO Center= 3.9D-01, -6.9D-02, -3.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.247490 1 C py 352 -0.229081 14 N pz
13 0.227444 1 C pz 101 0.226661 4 C s
348 -0.199369 14 N pz 266 -0.196745 11 N s
294 -0.183857 12 N pz 411 0.179230 18 O pz
44 0.169347 2 C px 210 0.169701 9 N py
Vector 69 Occ=0.000000D+00 E=-6.539976D-02
MO Center= 4.8D-01, 1.5D+00, 9.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.472290 14 N s 263 0.398636 11 N px
259 0.336373 11 N px 496 -0.242867 21 O px
467 -0.236109 20 O px 160 -0.229155 6 C px
255 0.225347 11 N px 492 -0.207440 21 O px
463 -0.195231 20 O px 17 0.189347 1 C pz
Vector 70 Occ=0.000000D+00 E=-6.087765D-02
MO Center= 9.5D-02, -6.7D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.382583 1 C py 100 -0.344692 4 C pz
17 -0.332238 1 C pz 160 -0.296964 6 C px
208 -0.261345 9 N s 266 0.254293 11 N s
96 -0.239953 4 C pz 13 -0.235271 1 C pz
101 0.221475 4 C s 162 0.217958 6 C pz
Vector 71 Occ=0.000000D+00 E=-5.583683D-02
MO Center= -4.2D-01, -7.9D-01, -1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.503254 6 C pz 133 -0.449892 5 C pz
42 -0.332818 2 C pz 46 -0.305217 2 C pz
158 0.281910 6 C pz 353 0.274082 14 N s
129 -0.258762 5 C pz 75 0.236309 3 C pz
38 -0.216426 2 C pz 71 0.211346 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.065174D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.220582 8 H s 518 1.072581 22 H s
131 -0.875783 5 C px 101 -0.675706 4 C s
517 0.626592 22 H s 160 0.552244 6 C px
103 0.506576 4 C py 295 -0.484119 12 N s
44 -0.461162 2 C px 97 -0.424000 4 C s
Vector 73 Occ=0.000000D+00 E=-1.231233D-02
MO Center= -9.3D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.229338 10 C s 382 -2.215497 16 H s
208 -1.345025 9 N s 178 -1.280526 7 H s
233 1.115813 10 C s 73 -1.026232 3 C px
353 0.990541 14 N s 160 -0.852309 6 C px
44 0.836022 2 C px 392 -0.709970 17 H s
Vector 74 Occ=0.000000D+00 E= 2.414433D-03
MO Center= 6.1D-01, -1.9D+00, -8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.502319 8 H s 131 -2.770611 5 C px
178 -2.545145 7 H s 73 -2.473132 3 C px
16 -2.302515 1 C py 101 -1.862322 4 C s
237 -1.669412 10 C s 208 1.626599 9 N s
15 -1.601287 1 C px 160 1.442971 6 C px
Vector 75 Occ=0.000000D+00 E= 5.726804D-03
MO Center= -2.3D+00, -1.9D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.991874 7 H s 73 2.811477 3 C px
72 -1.524024 3 C s 44 -1.506665 2 C px
15 1.459236 1 C px 101 -1.192390 4 C s
382 -1.104903 16 H s 353 1.075217 14 N s
131 1.059730 5 C px 160 -1.024210 6 C px
Vector 76 Occ=0.000000D+00 E= 1.100989D-02
MO Center= 3.0D-01, 3.0D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.805352 10 C s 188 3.364797 8 H s
160 2.767745 6 C px 131 -2.717777 5 C px
353 -1.678021 14 N s 372 -1.446461 15 H s
392 -1.446858 17 H s 15 -1.390997 1 C px
103 -1.374286 4 C py 295 -1.376337 12 N s
Vector 77 Occ=0.000000D+00 E= 2.720650D-02
MO Center= 2.1D-01, 7.6D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.139764 16 H s 295 2.666836 12 N s
208 -2.118510 9 N s 17 2.063299 1 C pz
392 -1.870391 17 H s 160 -1.564340 6 C px
46 -1.502152 2 C pz 211 -1.365788 9 N pz
269 -1.352921 11 N pz 372 -1.255885 15 H s
Vector 78 Occ=0.000000D+00 E= 3.318644D-02
MO Center= -3.1D-01, 3.6D-01, -9.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.325867 2 C px 160 2.929312 6 C px
295 2.743043 12 N s 392 2.473855 17 H s
353 -2.254400 14 N s 45 -1.947453 2 C py
372 -1.763147 15 H s 178 1.570573 7 H s
188 -1.546004 8 H s 103 -1.079788 4 C py
Vector 79 Occ=0.000000D+00 E= 3.784728D-02
MO Center= -6.3D-01, 9.9D-02, -5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.502112 15 H s 162 1.802265 6 C pz
16 1.748100 1 C py 133 -1.500047 5 C pz
101 1.464196 4 C s 382 -1.390346 16 H s
392 -1.317180 17 H s 295 -1.185707 12 N s
45 1.108531 2 C py 46 1.097319 2 C pz
Vector 80 Occ=0.000000D+00 E= 4.972975D-02
MO Center= -3.9D-01, 7.9D-02, -6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.087836 10 C s 103 3.698959 4 C py
44 -3.158493 2 C px 101 -2.778323 4 C s
132 -2.728758 5 C py 16 -2.371284 1 C py
188 -2.148073 8 H s 15 2.132435 1 C px
518 2.053240 22 H s 372 -1.996501 15 H s
Vector 81 Occ=0.000000D+00 E= 5.668161D-02
MO Center= 4.1D-01, -2.6D+00, -8.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.268278 6 C px 132 2.613070 5 C py
15 -2.521939 1 C px 518 2.423711 22 H s
103 2.312696 4 C py 372 2.190232 15 H s
44 2.048613 2 C px 392 -2.025885 17 H s
208 1.930944 9 N s 324 1.857752 13 O s
Vector 82 Occ=0.000000D+00 E= 6.042691D-02
MO Center= 2.7D-01, -5.6D-01, -8.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.052027 6 C px 16 -3.384674 1 C py
237 3.275570 10 C s 188 -3.213210 8 H s
353 -3.191165 14 N s 208 3.018617 9 N s
392 -2.481715 17 H s 15 -2.407048 1 C px
178 -2.182265 7 H s 43 2.072739 2 C s
Vector 83 Occ=0.000000D+00 E= 6.787589D-02
MO Center= -8.6D-01, -1.3D+00, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 3.747416 11 N s 295 3.701741 12 N s
16 -3.526235 1 C py 237 3.423487 10 C s
101 -3.121129 4 C s 44 3.063957 2 C px
103 -2.984442 4 C py 45 -2.474549 2 C py
46 -2.466452 2 C pz 162 -2.453259 6 C pz
Vector 84 Occ=0.000000D+00 E= 7.041683D-02
MO Center= -5.2D-02, -7.1D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.736137 1 C py 295 -2.867284 12 N s
372 -2.120540 15 H s 46 2.039932 2 C pz
162 1.887095 6 C pz 353 1.885693 14 N s
101 1.870697 4 C s 103 1.792643 4 C py
75 -1.625851 3 C pz 382 1.632830 16 H s
Vector 85 Occ=0.000000D+00 E= 7.483061D-02
MO Center= 5.5D-02, -1.2D+00, -7.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.799579 5 C py 188 3.216028 8 H s
295 -2.970126 12 N s 16 2.446222 1 C py
44 -2.397835 2 C px 392 2.363396 17 H s
101 2.293562 4 C s 382 -2.273940 16 H s
266 -2.259907 11 N s 161 -2.236858 6 C py
Vector 86 Occ=0.000000D+00 E= 8.202897D-02
MO Center= -7.1D-02, -8.3D-03, -4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.820784 1 C py 160 -4.568405 6 C px
208 -3.473105 9 N s 101 3.244315 4 C s
73 -2.394678 3 C px 178 -2.310519 7 H s
132 2.245000 5 C py 103 2.184475 4 C py
382 1.996704 16 H s 353 1.936093 14 N s
Vector 87 Occ=0.000000D+00 E= 8.743743D-02
MO Center= 6.9D-03, -9.4D-01, -7.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.752201 10 C s 16 -5.206742 1 C py
101 -4.240272 4 C s 208 -3.374219 9 N s
104 2.572201 4 C pz 266 2.440646 11 N s
239 -2.066442 10 C py 17 1.775579 1 C pz
178 -1.748382 7 H s 269 -1.712840 11 N pz
Vector 88 Occ=0.000000D+00 E= 8.962027D-02
MO Center= -8.7D-01, -1.2D+00, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.246269 14 N s 295 -4.619011 12 N s
237 4.071671 10 C s 160 -3.159813 6 C px
162 3.152022 6 C pz 567 3.041587 24 O s
131 2.971170 5 C px 102 -2.515534 4 C px
208 -2.525733 9 N s 133 -2.402099 5 C pz
Vector 89 Occ=0.000000D+00 E= 9.424610D-02
MO Center= 3.0D-01, -9.1D-01, -7.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.265846 1 C py 101 7.371000 4 C s
208 -6.786602 9 N s 266 -6.583846 11 N s
188 -6.512634 8 H s 353 -6.097270 14 N s
103 6.036361 4 C py 131 4.960950 5 C px
44 4.809053 2 C px 382 -3.635425 16 H s
Vector 90 Occ=0.000000D+00 E= 9.790841D-02
MO Center= -5.6D-01, -5.3D-01, -8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.876336 10 C s 15 -6.677460 1 C px
16 -6.005948 1 C py 131 -5.066469 5 C px
73 -5.019622 3 C px 101 -4.755825 4 C s
178 -4.726634 7 H s 160 4.629358 6 C px
74 -4.039968 3 C py 188 4.055167 8 H s
Vector 91 Occ=0.000000D+00 E= 1.035987D-01
MO Center= -5.7D-02, -1.2D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.834268 5 C px 73 6.791526 3 C px
178 5.801237 7 H s 188 -5.170810 8 H s
102 -3.420011 4 C px 160 -3.384704 6 C px
74 3.186796 3 C py 237 2.935916 10 C s
15 2.737518 1 C px 353 2.338406 14 N s
Vector 92 Occ=0.000000D+00 E= 1.068603D-01
MO Center= 3.9D-01, -9.8D-03, -7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.125280 18 O s 295 4.143131 12 N s
266 3.597443 11 N s 353 -3.504629 14 N s
354 -2.758963 14 N px 355 2.483832 14 N py
470 -2.402862 20 O s 101 -2.188270 4 C s
46 -2.159985 2 C pz 268 -1.914328 11 N py
Vector 93 Occ=0.000000D+00 E= 1.108765D-01
MO Center= -9.5D-01, 1.2D-01, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.372996 10 C s 16 6.302226 1 C py
101 5.607472 4 C s 266 -4.987133 11 N s
74 4.674992 3 C py 178 4.416275 7 H s
211 4.201927 9 N pz 73 3.745928 3 C px
103 -3.273040 4 C py 295 3.060515 12 N s
Vector 94 Occ=0.000000D+00 E= 1.149487D-01
MO Center= -5.2D-01, -8.0D-01, -2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.427319 10 C s 101 -6.594391 4 C s
131 -6.439445 5 C px 160 6.148644 6 C px
188 5.211596 8 H s 178 5.154876 7 H s
208 -5.111180 9 N s 266 4.870294 11 N s
14 -4.681599 1 C s 295 -3.555650 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168960D-01
MO Center= -2.3D-01, 4.2D-01, -5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.831504 10 C s 295 -4.130541 12 N s
382 -3.713782 16 H s 268 3.208664 11 N py
266 -3.121012 11 N s 17 2.855614 1 C pz
103 2.843964 4 C py 211 2.808949 9 N pz
499 -2.821009 21 O s 45 2.732688 2 C py
Vector 96 Occ=0.000000D+00 E= 1.239436D-01
MO Center= 5.1D-01, -2.7D-02, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.253314 11 N py 470 5.125200 20 O s
353 4.376120 14 N s 101 3.732459 4 C s
499 -3.721349 21 O s 16 3.585151 1 C py
15 3.417542 1 C px 160 -3.219141 6 C px
237 -2.893403 10 C s 266 -2.907118 11 N s
Vector 97 Occ=0.000000D+00 E= 1.293500D-01
MO Center= -3.9D-01, 1.1D+00, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.490945 9 N s 266 -7.560152 11 N s
17 -7.238995 1 C pz 382 -5.536154 16 H s
162 5.283345 6 C pz 46 5.184696 2 C pz
237 -4.677667 10 C s 372 4.580992 15 H s
16 -4.430594 1 C py 211 4.217164 9 N pz
Vector 98 Occ=0.000000D+00 E= 1.343078D-01
MO Center= -1.8D-01, 2.5D-01, -5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.405709 1 C py 101 17.201469 4 C s
160 -8.005584 6 C px 237 -8.003631 10 C s
266 -7.794195 11 N s 208 -7.464048 9 N s
132 7.019328 5 C py 295 5.301651 12 N s
43 -5.120133 2 C s 74 5.114776 3 C py
Vector 99 Occ=0.000000D+00 E= 1.352104D-01
MO Center= -6.7D-01, -4.0D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.789957 2 C px 15 -6.450463 1 C px
567 -5.247347 24 O s 237 5.017460 10 C s
73 -4.869844 3 C px 538 4.743333 23 O s
45 -4.710445 2 C py 103 -4.669572 4 C py
132 4.563197 5 C py 296 -4.370901 12 N px
Vector 100 Occ=0.000000D+00 E= 1.364980D-01
MO Center= -3.9D-01, 5.4D-01, -3.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.764737 11 N s 16 -10.748718 1 C py
101 -10.546736 4 C s 208 -6.732043 9 N s
162 5.690172 6 C pz 237 5.117080 10 C s
382 4.959225 16 H s 17 -4.245891 1 C pz
46 4.125056 2 C pz 133 -4.122841 5 C pz
Vector 101 Occ=0.000000D+00 E= 1.463087D-01
MO Center= -6.3D-01, 7.9D-01, -2.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.650831 1 C py 208 -11.229304 9 N s
160 -10.218154 6 C px 101 9.656807 4 C s
353 8.359493 14 N s 237 -8.012318 10 C s
15 6.493861 1 C px 74 5.263620 3 C py
43 -4.935622 2 C s 162 4.746899 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.480730D-01
MO Center= -3.6D-01, -2.5D-01, -6.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.092801 1 C py 101 11.000927 4 C s
44 9.630522 2 C px 15 -8.177456 1 C px
132 7.547074 5 C py 237 -7.208070 10 C s
266 -5.884659 11 N s 102 5.843128 4 C px
159 -5.676694 6 C s 160 5.697001 6 C px
Vector 103 Occ=0.000000D+00 E= 1.550401D-01
MO Center= -2.9D-01, -5.5D-01, 3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 6.109794 14 N s 160 -5.461601 6 C px
15 5.070416 1 C px 131 5.003075 5 C px
44 -4.912229 2 C px 188 -4.596255 8 H s
567 3.716047 24 O s 296 3.478567 12 N px
46 -3.397893 2 C pz 73 3.213799 3 C px
Vector 104 Occ=0.000000D+00 E= 1.556920D-01
MO Center= 4.6D-01, 3.6D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.807897 14 N s 266 8.808252 11 N s
208 -8.357320 9 N s 237 -7.946338 10 C s
499 -5.507878 21 O s 470 5.405894 20 O s
160 -5.128785 6 C px 269 -4.525381 11 N pz
268 4.052889 11 N py 103 3.916577 4 C py
Vector 105 Occ=0.000000D+00 E= 1.582679D-01
MO Center= 4.4D-01, 6.9D-01, -9.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.770977 2 C py 44 -5.853134 2 C px
441 -5.777474 19 O s 16 -5.739107 1 C py
392 -5.048114 17 H s 295 -4.905097 12 N s
353 4.918401 14 N s 101 -4.701718 4 C s
74 -4.571794 3 C py 132 -4.174725 5 C py
Vector 106 Occ=0.000000D+00 E= 1.659378D-01
MO Center= -3.2D-01, 3.5D-01, -2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.756987 1 C py 101 13.764581 4 C s
266 -9.468398 11 N s 295 -9.006996 12 N s
74 8.068770 3 C py 132 7.145638 5 C py
160 -6.521360 6 C px 237 -5.333441 10 C s
441 -4.847619 19 O s 103 -4.763916 4 C py
Vector 107 Occ=0.000000D+00 E= 1.721504D-01
MO Center= 7.6D-01, 1.9D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.151180 18 O s 46 -5.766904 2 C pz
266 5.608810 11 N s 208 -5.504309 9 N s
355 4.614018 14 N py 538 -4.303688 23 O s
441 -4.119684 19 O s 103 -4.036410 4 C py
237 -3.620544 10 C s 353 -3.613735 14 N s
Vector 108 Occ=0.000000D+00 E= 1.770311D-01
MO Center= -7.1D-01, -2.0D-02, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.217444 6 C px 208 11.917408 9 N s
353 -10.130470 14 N s 266 -8.037441 11 N s
17 -6.011020 1 C pz 15 -5.223345 1 C px
211 4.454198 9 N pz 45 -4.042908 2 C py
412 3.946728 18 O s 268 3.795764 11 N py
Vector 109 Occ=0.000000D+00 E= 1.809214D-01
MO Center= -2.7D-01, -1.3D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.444882 12 N s 44 9.786276 2 C px
103 -9.646885 4 C py 266 8.620313 11 N s
45 -8.302725 2 C py 162 -7.228801 6 C pz
353 -6.757695 14 N s 17 6.697142 1 C pz
74 6.714725 3 C py 46 -6.076991 2 C pz
Vector 110 Occ=0.000000D+00 E= 1.829178D-01
MO Center= -4.4D-01, -4.6D-01, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.327666 12 N s 16 14.085838 1 C py
44 13.601475 2 C px 101 12.707947 4 C s
266 -12.086982 11 N s 46 -8.261956 2 C pz
237 -7.917147 10 C s 159 -7.121237 6 C s
43 -6.771134 2 C s 538 -6.662506 23 O s
Vector 111 Occ=0.000000D+00 E= 1.856589D-01
MO Center= -2.5D-01, -8.1D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.470350 1 C pz 208 -9.954313 9 N s
16 8.364407 1 C py 162 -7.953496 6 C pz
15 7.233983 1 C px 101 6.264396 4 C s
46 -6.140234 2 C pz 355 -5.679028 14 N py
353 -5.483442 14 N s 441 5.503920 19 O s
Vector 112 Occ=0.000000D+00 E= 1.862180D-01
MO Center= -1.6D-01, -7.4D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.846140 6 C px 353 -12.697521 14 N s
295 8.314580 12 N s 44 6.606416 2 C px
16 -6.459053 1 C py 15 -6.254126 1 C px
74 -6.258684 3 C py 132 -5.944437 5 C py
161 5.567358 6 C py 162 -5.392075 6 C pz
Vector 113 Occ=0.000000D+00 E= 1.960943D-01
MO Center= -1.9D-01, 6.2D-01, -2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.997393 10 C s 266 14.301098 11 N s
101 -13.253113 4 C s 16 -12.423465 1 C py
208 -11.423306 9 N s 160 9.267025 6 C px
353 -8.292087 14 N s 162 -7.310577 6 C pz
132 -6.279481 5 C py 17 5.754660 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.086777D-01
MO Center= 1.0D+00, -1.6D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 16.974133 14 N s 16 -16.401005 1 C py
101 -15.461453 4 C s 266 11.752731 11 N s
160 -9.122232 6 C px 237 8.160051 10 C s
72 -7.161716 3 C s 268 -6.773673 11 N py
295 6.680210 12 N s 132 -6.633226 5 C py
Vector 115 Occ=0.000000D+00 E= 2.095679D-01
MO Center= 9.8D-02, -1.4D-01, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.327908 1 C py 101 10.972126 4 C s
208 -8.595908 9 N s 295 -6.894520 12 N s
237 -6.785645 10 C s 132 4.870519 5 C py
74 4.676334 3 C py 160 -3.806299 6 C px
14 3.564692 1 C s 382 -3.559335 16 H s
Vector 116 Occ=0.000000D+00 E= 2.152379D-01
MO Center= -1.1D-01, -2.6D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.429450 1 C py 101 10.622339 4 C s
17 -9.541775 1 C pz 266 -7.331752 11 N s
295 6.703177 12 N s 44 6.554923 2 C px
162 5.805161 6 C pz 353 -5.450244 14 N s
46 5.210464 2 C pz 132 4.931706 5 C py
Vector 117 Occ=0.000000D+00 E= 2.191703D-01
MO Center= 4.3D-01, -6.9D-01, 1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.513126 2 C px 295 9.336165 12 N s
15 -6.417863 1 C px 46 -5.853826 2 C pz
45 -5.385256 2 C py 188 -5.403573 8 H s
17 4.981783 1 C pz 131 4.894517 5 C px
237 4.438638 10 C s 159 -4.311025 6 C s
Vector 118 Occ=0.000000D+00 E= 2.243285D-01
MO Center= 1.8D-02, -3.4D-01, -5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.697322 1 C py 101 10.822299 4 C s
44 8.210811 2 C px 74 6.187890 3 C py
266 -6.084670 11 N s 353 6.113283 14 N s
237 -5.999481 10 C s 295 4.986045 12 N s
208 -4.869136 9 N s 538 -4.542616 23 O s
Vector 119 Occ=0.000000D+00 E= 2.279348D-01
MO Center= -2.1D-01, -4.3D-01, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.226623 1 C py 15 -9.406439 1 C px
101 8.827163 4 C s 266 -8.460914 11 N s
17 -8.395800 1 C pz 44 8.246824 2 C px
160 6.931040 6 C px 46 6.423102 2 C pz
159 -6.105841 6 C s 178 5.430226 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315911D-01
MO Center= -3.2D-01, 6.2D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.486827 14 N s 17 -7.619179 1 C pz
237 6.689209 10 C s 160 -6.524582 6 C px
162 5.912107 6 C pz 295 5.293426 12 N s
161 -5.070330 6 C py 470 -5.086038 20 O s
266 -4.993098 11 N s 268 -4.736559 11 N py
Vector 121 Occ=0.000000D+00 E= 2.398708D-01
MO Center= -1.8D-01, 1.1D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.702086 6 C px 16 -12.997872 1 C py
101 -9.985060 4 C s 353 -9.321818 14 N s
15 -8.734119 1 C px 131 -6.777556 5 C px
43 6.434656 2 C s 161 4.446889 6 C py
132 -4.215817 5 C py 44 4.006361 2 C px
Vector 122 Occ=0.000000D+00 E= 2.429312D-01
MO Center= -6.9D-01, -1.3D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.692094 2 C py 16 10.503380 1 C py
237 -10.483951 10 C s 103 9.177824 4 C py
101 6.361014 4 C s 74 -5.895106 3 C py
297 -5.901551 12 N py 208 -4.768552 9 N s
132 4.338285 5 C py 295 -4.077149 12 N s
Vector 123 Occ=0.000000D+00 E= 2.499360D-01
MO Center= -1.0D+00, 2.2D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.941800 1 C px 44 -8.599905 2 C px
101 -6.337736 4 C s 16 -6.017061 1 C py
296 5.214594 12 N px 73 5.034911 3 C px
266 4.712226 11 N s 237 4.535720 10 C s
132 -4.411753 5 C py 160 -4.298420 6 C px
Vector 124 Occ=0.000000D+00 E= 2.517147D-01
MO Center= -4.8D-01, -6.5D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.363501 10 C s 17 10.518849 1 C pz
16 -10.249159 1 C py 101 -9.581473 4 C s
162 -9.268911 6 C pz 295 -7.124105 12 N s
297 -6.664016 12 N py 44 -6.412208 2 C px
74 -5.924945 3 C py 131 -5.607979 5 C px
Vector 125 Occ=0.000000D+00 E= 2.584995D-01
MO Center= 4.0D-01, -8.2D-01, -9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.652783 11 N s 16 -12.298042 1 C py
101 -11.863058 4 C s 132 -10.839191 5 C py
237 -8.831021 10 C s 17 -7.694059 1 C pz
43 7.093308 2 C s 159 6.241850 6 C s
74 -6.013309 3 C py 160 4.950992 6 C px
Vector 126 Occ=0.000000D+00 E= 2.603564D-01
MO Center= 3.2D-02, -3.5D-01, 4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.628129 1 C py 101 23.995820 4 C s
208 -19.651966 9 N s 17 13.282499 1 C pz
160 -12.972605 6 C px 237 -12.022759 10 C s
15 11.960576 1 C px 131 11.271075 5 C px
74 11.037049 3 C py 46 -9.561034 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.628161D-01
MO Center= -2.9D-01, -4.2D-01, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.104735 1 C py 237 -13.516537 10 C s
101 13.241309 4 C s 266 -8.779668 11 N s
295 -8.705399 12 N s 45 6.101314 2 C py
132 6.022293 5 C py 15 -4.843916 1 C px
103 4.667314 4 C py 14 4.643220 1 C s
Vector 128 Occ=0.000000D+00 E= 2.698349D-01
MO Center= 3.9D-02, 4.4D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.251213 9 N s 237 -11.133193 10 C s
44 -8.621988 2 C px 295 -6.971340 12 N s
15 6.858205 1 C px 266 -6.701731 11 N s
16 -5.141940 1 C py 132 -4.712419 5 C py
73 4.681920 3 C px 233 -4.640202 10 C s
Vector 129 Occ=0.000000D+00 E= 2.784318D-01
MO Center= -3.5D-01, 1.5D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.440589 1 C pz 46 -13.423932 2 C pz
162 -11.842213 6 C pz 237 -8.798459 10 C s
295 8.651785 12 N s 266 -6.976485 11 N s
353 -6.329031 14 N s 16 6.107313 1 C py
101 6.120464 4 C s 233 -6.108468 10 C s
Vector 130 Occ=0.000000D+00 E= 2.791126D-01
MO Center= 1.1D-01, -1.1D+00, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.663355 9 N s 266 -5.306788 11 N s
44 -4.827713 2 C px 353 -4.712494 14 N s
499 4.665814 21 O s 15 4.561319 1 C px
297 4.284382 12 N py 268 -4.124668 11 N py
104 4.090434 4 C pz 16 -3.704760 1 C py
Vector 131 Occ=0.000000D+00 E= 2.857459D-01
MO Center= -2.4D-02, 2.7D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.826931 9 N s 16 -17.276252 1 C py
101 -14.933193 4 C s 353 14.940469 14 N s
15 -14.542642 1 C px 161 -10.639450 6 C py
131 -7.194129 5 C px 355 7.030224 14 N py
160 6.804363 6 C px 441 -6.411980 19 O s
Vector 132 Occ=0.000000D+00 E= 2.905724D-01
MO Center= 4.7D-01, -2.5D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.674717 14 N s 161 -8.117322 6 C py
441 -6.786188 19 O s 355 6.530586 14 N py
14 -6.007160 1 C s 237 5.841258 10 C s
73 5.725775 3 C px 268 -5.169110 11 N py
162 5.016950 6 C pz 44 -4.972370 2 C px
Vector 133 Occ=0.000000D+00 E= 2.932657D-01
MO Center= -2.5D-01, -1.0D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.276530 3 C px 15 7.861417 1 C px
353 -7.535148 14 N s 131 6.733395 5 C px
295 5.878626 12 N s 178 5.706677 7 H s
102 -5.495261 4 C px 16 -4.997296 1 C py
44 -4.918442 2 C px 101 -4.692260 4 C s
Vector 134 Occ=0.000000D+00 E= 2.954061D-01
MO Center= -2.6D-01, -9.3D-01, -5.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.068306 5 C px 266 8.442891 11 N s
73 8.259274 3 C px 188 -7.674584 8 H s
102 -7.288435 4 C px 208 -6.436428 9 N s
132 -5.887346 5 C py 160 -5.892787 6 C px
45 5.165453 2 C py 103 5.178356 4 C py
Vector 135 Occ=0.000000D+00 E= 2.978494D-01
MO Center= -1.0D+00, -8.7D-01, 6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.438679 1 C py 101 15.074412 4 C s
208 -14.621324 9 N s 15 11.498486 1 C px
295 11.037800 12 N s 160 -10.681465 6 C px
43 -8.392953 2 C s 131 7.043764 5 C px
237 -6.374982 10 C s 162 5.802877 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.024946D-01
MO Center= 5.8D-01, -6.0D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.905710 14 N s 15 -7.615263 1 C px
160 5.668188 6 C px 355 -5.063528 14 N py
44 5.036519 2 C px 412 -5.006993 18 O s
266 4.919758 11 N s 354 -3.816120 14 N px
10 3.726027 1 C s 208 -3.348184 9 N s
Vector 137 Occ=0.000000D+00 E= 3.122265D-01
MO Center= 9.3D-01, 7.8D-01, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.724253 9 N s 266 -13.075755 11 N s
237 -6.548348 10 C s 353 6.101480 14 N s
269 5.123162 11 N pz 268 4.279995 11 N py
412 -3.812831 18 O s 101 3.272978 4 C s
355 -2.805217 14 N py 470 2.757645 20 O s
Vector 138 Occ=0.000000D+00 E= 3.140497D-01
MO Center= -6.3D-01, 7.5D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.960918 9 N s 266 -12.607827 11 N s
295 11.337726 12 N s 15 7.559256 1 C px
237 -6.460212 10 C s 296 5.983712 12 N px
44 -5.932653 2 C px 39 -5.352562 2 C s
73 5.234979 3 C px 209 4.804020 9 N px
Vector 139 Occ=0.000000D+00 E= 3.152690D-01
MO Center= -3.0D-01, -5.2D-01, 6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.186029 1 C py 101 12.633880 4 C s
208 -12.219875 9 N s 160 -10.064712 6 C px
15 9.266425 1 C px 43 -9.185497 2 C s
74 8.411553 3 C py 353 8.407675 14 N s
296 8.363170 12 N px 295 8.001802 12 N s
Vector 140 Occ=0.000000D+00 E= 3.178058D-01
MO Center= 5.0D-01, -2.1D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.117103 11 N s 210 -8.107396 9 N py
161 -7.289348 6 C py 354 6.513783 14 N px
101 -5.567099 4 C s 45 4.547076 2 C py
324 4.393964 13 O s 132 4.241734 5 C py
73 -4.073120 3 C px 160 -4.045246 6 C px
Vector 141 Occ=0.000000D+00 E= 3.215674D-01
MO Center= 7.7D-02, 2.5D-01, 9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.138602 9 N s 266 -10.211289 11 N s
44 10.008055 2 C px 15 -9.401017 1 C px
17 -8.803413 1 C pz 45 -7.226882 2 C py
161 -7.121346 6 C py 295 6.897352 12 N s
269 6.789836 11 N pz 160 6.730573 6 C px
Vector 142 Occ=0.000000D+00 E= 3.252239D-01
MO Center= 4.2D-01, 8.7D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.072903 11 N s 208 -19.384862 9 N s
211 -12.479675 9 N pz 101 -10.036952 4 C s
161 -9.246217 6 C py 269 -8.885451 11 N pz
268 -8.238199 11 N py 103 -5.935984 4 C py
14 -5.161886 1 C s 210 -5.137335 9 N py
Vector 143 Occ=0.000000D+00 E= 3.329079D-01
MO Center= 1.1D-01, 1.4D+00, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.274510 11 N s 237 -8.059772 10 C s
101 -7.325652 4 C s 295 7.177207 12 N s
211 -7.086690 9 N pz 16 -5.794605 1 C py
131 -4.220965 5 C px 17 3.707086 1 C pz
160 3.687562 6 C px 240 -3.691177 10 C pz
Vector 144 Occ=0.000000D+00 E= 3.357042D-01
MO Center= -5.6D-01, 1.1D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.413555 9 N py 237 -12.891747 10 C s
101 12.000850 4 C s 266 -11.050939 11 N s
160 -8.886025 6 C px 353 8.667415 14 N s
45 8.021926 2 C py 16 7.855231 1 C py
44 7.541332 2 C px 10 7.402805 1 C s
Vector 145 Occ=0.000000D+00 E= 3.396005D-01
MO Center= -4.7D-01, -7.0D-01, -7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.496889 11 N s 74 6.708966 3 C py
295 -5.764247 12 N s 160 -5.151495 6 C px
15 5.073683 1 C px 441 4.584325 19 O s
353 -4.523847 14 N s 355 -4.277929 14 N py
103 -4.053583 4 C py 268 -4.019925 11 N py
Vector 146 Occ=0.000000D+00 E= 3.473573D-01
MO Center= 5.2D-01, -1.9D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.735882 11 N s 16 -36.097082 1 C py
101 -35.731996 4 C s 160 14.643442 6 C px
14 -10.842738 1 C s 43 10.497806 2 C s
159 10.280267 6 C s 211 -9.867052 9 N pz
132 -9.359452 5 C py 237 8.795830 10 C s
Vector 147 Occ=0.000000D+00 E= 3.485880D-01
MO Center= 1.5D-01, -3.2D-01, -9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.941066 10 C s 353 -9.545477 14 N s
208 8.926869 9 N s 15 8.784617 1 C px
441 7.801429 19 O s 355 -7.685757 14 N py
16 -6.710057 1 C py 266 -6.702619 11 N s
44 -6.626403 2 C px 354 6.570822 14 N px
Vector 148 Occ=0.000000D+00 E= 3.559847D-01
MO Center= 5.8D-01, -3.8D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.380658 6 C px 16 -11.788868 1 C py
208 6.859244 9 N s 101 -6.225941 4 C s
15 -5.877776 1 C px 43 5.735324 2 C s
103 -5.526245 4 C py 324 -5.507665 13 O s
355 5.401532 14 N py 131 -5.083620 5 C px
Vector 149 Occ=0.000000D+00 E= 3.607107D-01
MO Center= -1.2D+00, -7.3D-02, -5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.748395 11 N s 44 15.957800 2 C px
208 -14.603844 9 N s 16 14.376846 1 C py
45 -12.147786 2 C py 353 12.166413 14 N s
159 -9.978493 6 C s 15 -9.798166 1 C px
74 6.692964 3 C py 211 -6.474543 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.632238D-01
MO Center= 2.4D-01, 8.4D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.183227 11 N s 208 -17.876648 9 N s
211 -13.579757 9 N pz 101 -12.224086 4 C s
295 12.127093 12 N s 268 -9.244466 11 N py
160 -9.063033 6 C px 16 -8.110019 1 C py
45 -8.136083 2 C py 14 -7.344383 1 C s
Vector 151 Occ=0.000000D+00 E= 3.693396D-01
MO Center= 9.5D-02, 3.0D-01, -7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.240167 1 C py 237 -11.810000 10 C s
208 -10.468603 9 N s 101 10.023927 4 C s
160 -8.489714 6 C px 45 7.275590 2 C py
353 6.226986 14 N s 210 -6.028064 9 N py
412 -5.618954 18 O s 103 5.334675 4 C py
Vector 152 Occ=0.000000D+00 E= 3.708623D-01
MO Center= 2.1D-01, 2.7D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.912712 11 N s 16 -14.210928 1 C py
103 -13.785035 4 C py 161 -11.401637 6 C py
101 -11.062963 4 C s 297 10.523698 12 N py
295 9.486747 12 N s 538 -8.786551 23 O s
45 -8.073018 2 C py 14 -5.858196 1 C s
Vector 153 Occ=0.000000D+00 E= 3.779968D-01
MO Center= -3.0D-01, -4.3D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.919311 2 C py 295 -11.765262 12 N s
103 11.490983 4 C py 16 10.804128 1 C py
208 -9.543099 9 N s 74 -7.688022 3 C py
44 -6.687195 2 C px 17 6.573338 1 C pz
355 -6.237594 14 N py 441 5.922204 19 O s
Vector 154 Occ=0.000000D+00 E= 3.838906D-01
MO Center= 8.8D-02, 9.3D-01, 6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 30.686693 1 C py 101 30.141830 4 C s
208 -26.474444 9 N s 266 -24.199579 11 N s
103 13.901584 4 C py 45 11.684364 2 C py
237 -10.709430 10 C s 72 10.610391 3 C s
14 9.746087 1 C s 44 9.402036 2 C px
Vector 155 Occ=0.000000D+00 E= 3.883222D-01
MO Center= 1.6D-01, 7.2D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 49.283098 11 N s 101 -39.151301 4 C s
16 -34.334582 1 C py 237 18.792234 10 C s
211 -16.879441 9 N pz 208 -14.925146 9 N s
132 -13.885231 5 C py 268 -13.306371 11 N py
44 -12.874892 2 C px 14 -12.654973 1 C s
Vector 156 Occ=0.000000D+00 E= 3.937916D-01
MO Center= -7.2D-01, -3.7D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.420584 1 C py 101 26.396634 4 C s
295 25.463455 12 N s 160 -19.480729 6 C px
43 -13.677582 2 C s 353 12.504005 14 N s
208 -11.957106 9 N s 567 -11.530910 24 O s
15 10.740482 1 C px 266 -10.569221 11 N s
Vector 157 Occ=0.000000D+00 E= 4.020634D-01
MO Center= 5.3D-01, 5.8D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.194751 1 C py 208 -21.997261 9 N s
353 -15.479924 14 N s 101 13.275272 4 C s
470 -11.061724 20 O s 160 -10.048955 6 C px
15 9.957899 1 C px 266 8.875056 11 N s
268 -8.463432 11 N py 17 7.442173 1 C pz
Vector 158 Occ=0.000000D+00 E= 4.089369D-01
MO Center= 4.9D-01, 7.4D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 25.536459 14 N s 208 -24.800119 9 N s
16 17.340054 1 C py 266 13.074967 11 N s
44 11.077000 2 C px 101 10.643827 4 C s
17 10.543210 1 C pz 441 -10.587271 19 O s
160 -10.024109 6 C px 211 -8.450839 9 N pz
Vector 159 Occ=0.000000D+00 E= 4.146612D-01
MO Center= -6.2D-01, 5.9D-01, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.929871 12 N s 44 17.975251 2 C px
160 17.405084 6 C px 15 -16.612819 1 C px
208 13.357917 9 N s 296 -12.028007 12 N px
567 -11.302456 24 O s 101 -10.195042 4 C s
45 -9.525188 2 C py 237 9.298881 10 C s
Vector 160 Occ=0.000000D+00 E= 4.173369D-01
MO Center= 5.8D-01, 1.9D-01, -2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.316440 9 N s 353 23.878871 14 N s
16 -17.662779 1 C py 101 -12.633018 4 C s
237 12.147909 10 C s 266 -11.573280 11 N s
295 10.987673 12 N s 269 9.502705 11 N pz
412 -9.332569 18 O s 161 -7.595937 6 C py
Vector 161 Occ=0.000000D+00 E= 4.275292D-01
MO Center= -3.0D-01, 1.6D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.213494 11 N s 101 -14.611049 4 C s
16 -12.978941 1 C py 211 -12.309368 9 N pz
353 -11.657564 14 N s 295 10.357274 12 N s
160 10.095078 6 C px 210 9.634395 9 N py
567 -8.923140 24 O s 17 8.409040 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.385452D-01
MO Center= -4.0D-01, -9.8D-03, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.233908 6 C px 266 -9.430831 11 N s
15 -8.954590 1 C px 44 8.692507 2 C px
237 8.251844 10 C s 17 7.329664 1 C pz
162 -6.905459 6 C pz 68 -5.706037 3 C s
356 5.126468 14 N pz 45 -4.916937 2 C py
Vector 163 Occ=0.000000D+00 E= 4.449765D-01
MO Center= 6.4D-02, -6.0D-02, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.368062 11 N s 101 -12.996866 4 C s
16 -12.626772 1 C py 470 9.355194 20 O s
499 -9.281971 21 O s 74 -8.650606 3 C py
39 7.537219 2 C s 155 7.488676 6 C s
132 -6.460036 5 C py 126 -6.351280 5 C s
Vector 164 Occ=0.000000D+00 E= 4.480398D-01
MO Center= -1.2D-02, 1.4D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.721327 11 N s 470 -15.697542 20 O s
44 -14.199008 2 C px 101 -12.446409 4 C s
160 -10.104136 6 C px 15 8.981081 1 C px
17 -9.011922 1 C pz 46 8.971308 2 C pz
74 -8.743153 3 C py 353 7.346631 14 N s
Vector 165 Occ=0.000000D+00 E= 4.595247D-01
MO Center= -2.2D-01, -4.9D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.512287 1 C py 101 14.400907 4 C s
208 -13.533562 9 N s 441 8.238134 19 O s
237 -6.698779 10 C s 538 -6.585458 23 O s
72 5.142543 3 C s 74 4.877462 3 C py
324 -4.879677 13 O s 355 -4.816671 14 N py
Vector 166 Occ=0.000000D+00 E= 4.643003D-01
MO Center= 1.7D-01, -7.1D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.161841 12 N s 266 12.939838 11 N s
441 -11.160503 19 O s 353 10.820008 14 N s
10 -8.780285 1 C s 237 -8.627382 10 C s
499 -8.413528 21 O s 538 -7.891309 23 O s
68 -7.277316 3 C s 355 7.223156 14 N py
Vector 167 Occ=0.000000D+00 E= 4.667964D-01
MO Center= -1.1D+00, -1.5D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 15.145740 23 O s 295 -12.512282 12 N s
45 7.916609 2 C py 567 -7.860879 24 O s
44 -7.798278 2 C px 297 -7.420867 12 N py
160 -7.235922 6 C px 208 -7.161224 9 N s
298 -6.817329 12 N pz 15 6.525465 1 C px
Vector 168 Occ=0.000000D+00 E= 4.763943D-01
MO Center= -4.2D-02, 2.4D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.343768 9 N py 538 13.314695 23 O s
353 11.362980 14 N s 16 9.220819 1 C py
160 -8.883315 6 C px 101 8.567986 4 C s
295 -7.952422 12 N s 297 -7.935625 12 N py
268 -7.882680 11 N py 39 7.164433 2 C s
Vector 169 Occ=0.000000D+00 E= 4.784063D-01
MO Center= -2.8D-01, -7.0D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.904513 19 O s 567 -12.938134 24 O s
295 12.396791 12 N s 44 10.763383 2 C px
68 -8.476787 3 C s 297 -8.153969 12 N py
353 -8.021424 14 N s 16 7.626202 1 C py
538 7.218779 23 O s 412 -7.178082 18 O s
Vector 170 Occ=0.000000D+00 E= 4.828035D-01
MO Center= 4.6D-01, -1.9D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.657377 11 N s 412 -16.093217 18 O s
160 -13.250398 6 C px 470 -11.173216 20 O s
441 11.065880 19 O s 208 -10.819824 9 N s
15 10.342714 1 C px 353 9.963045 14 N s
355 -9.635588 14 N py 567 9.150816 24 O s
Vector 171 Occ=0.000000D+00 E= 4.939894D-01
MO Center= -3.4D-01, 5.4D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.278784 11 N s 16 -23.175881 1 C py
101 -21.729226 4 C s 499 -16.872305 21 O s
268 11.801057 11 N py 470 10.231024 20 O s
210 -9.371697 9 N py 237 9.236076 10 C s
538 9.197950 23 O s 567 -8.896729 24 O s
Vector 172 Occ=0.000000D+00 E= 5.014071D-01
MO Center= -4.3D-01, 2.0D-01, 3.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 12.409521 24 O s 499 -10.715788 21 O s
295 -9.790610 12 N s 266 8.912569 11 N s
237 8.578668 10 C s 101 -8.427759 4 C s
16 -8.067207 1 C py 44 -8.033812 2 C px
470 7.663250 20 O s 10 6.735534 1 C s
center of mass
--------------
x = -0.06374107 y = -0.02995405 z = 0.03044209
moments of inertia (a.u.)
------------------
4067.245261726789 -147.883786186961 564.287787114766
-147.883786186961 3679.727545541046 -530.388102995504
564.287787114766 -530.388102995504 6152.961402619808
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.210029 4.874240 4.874240 -9.958510
1 0 1 0 -2.197776 1.703606 1.703606 -5.604988
1 0 0 1 -1.565325 -0.290796 -0.290796 -0.983732
2 2 0 0 -88.913291 -775.357370 -775.357370 1461.801448
2 1 1 0 -5.144785 -35.811077 -35.811077 66.477369
2 1 0 1 0.835491 142.073668 142.073668 -283.311845
2 0 2 0 -67.755080 -900.781248 -900.781248 1733.807415
2 0 1 1 -3.834940 -129.113425 -129.113425 254.391910
2 0 0 2 -79.390544 -245.708598 -245.708598 412.026651
Line search:
step= 1.00 grad=-4.8D-06 hess= 1.3D-06 energy= -1015.931757 mode=accept
new step= 1.00 predicted energy= -1015.931757
--------
Step 25
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07515110 0.06472028 -0.17799543
2 C 6.0000 -1.27629246 -0.59681481 0.11894521
3 C 6.0000 -1.41682215 -1.96976981 0.04907208
4 C 6.0000 -0.31687410 -2.75455689 -0.28304498
5 C 6.0000 0.89623899 -2.14417562 -0.58220383
6 C 6.0000 0.98663212 -0.76373062 -0.55278898
7 H 1.0000 -2.36996873 -2.42755895 0.26137757
8 H 1.0000 1.77183716 -2.72088889 -0.84358898
9 N 7.0000 0.07498862 1.46769523 -0.10336289
10 C 6.0000 -0.41121862 2.39573279 -1.11759470
11 N 7.0000 0.47710007 1.99082916 1.11234354
12 N 7.0000 -2.48643455 0.15884470 0.52280905
13 O 8.0000 -0.49650175 -4.09588217 -0.30645742
14 N 7.0000 2.29175899 -0.19068976 -0.95067488
15 H 1.0000 -1.28426653 2.94005179 -0.76159038
16 H 1.0000 -0.66823590 1.80758781 -1.99363065
17 H 1.0000 0.37479578 3.09788130 -1.38225268
18 O 8.0000 3.28942784 -0.80368489 -0.60233111
19 O 8.0000 2.27981482 0.82557961 -1.62753817
20 O 8.0000 0.82771568 1.18721006 1.96832697
21 O 8.0000 0.46626281 3.20633306 1.20751651
22 H 1.0000 0.32363513 -4.54922838 -0.52743402
23 O 8.0000 -2.33419381 1.18044329 1.17179068
24 O 8.0000 -3.56234831 -0.31113194 0.18024384
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3410293986
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.9585098264 -5.6049875912 -0.9837322069
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931757155239
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.142015 0.122304 -0.336363 0.000044 0.000033 -0.000431
2 C -2.411843 -1.127816 0.224774 0.000039 0.000005 0.000252
3 C -2.677406 -3.722325 0.092733 -0.000010 -0.000027 -0.000094
4 C -0.598805 -5.205358 -0.534877 0.000035 0.000001 0.000077
5 C 1.693646 -4.051904 -1.100206 0.000011 0.000000 0.000206
6 C 1.864464 -1.443242 -1.044620 0.000040 0.000034 0.000035
7 H -4.478592 -4.587421 0.493932 -0.000009 0.000005 0.000008
8 H 3.348287 -5.141734 -1.594152 -0.000026 0.000009 -0.000108
9 N 0.141708 2.773542 -0.195328 0.000113 0.000059 -0.000015
10 C -0.777091 4.527279 -2.111948 0.000087 -0.000022 0.000079
11 N 0.901588 3.762122 2.102025 -0.000206 -0.000087 0.000100
12 N -4.698680 0.300173 0.987966 -0.000088 -0.000118 -0.000078
13 O -0.938252 -7.740095 -0.579121 -0.000004 0.000012 0.000015
14 N 4.330797 -0.360351 -1.796515 -0.000075 0.000152 -0.000101
15 H -2.426912 5.555892 -1.439197 0.000025 0.000049 0.000013
16 H -1.262783 3.415846 -3.767416 -0.000120 0.000002 0.000042
17 H 0.708261 5.854147 -2.612079 0.000009 -0.000064 -0.000074
18 O 6.216117 -1.518744 -1.138241 0.000051 -0.000074 -0.000063
19 O 4.308225 1.560119 -3.075601 0.000005 -0.000096 0.000150
20 O 1.564156 2.243502 3.719599 -0.000029 0.000024 -0.000017
21 O 0.881109 6.059091 2.281875 0.000028 0.000038 -0.000009
22 H 0.611582 -8.596795 -0.996706 0.000015 -0.000020 -0.000027
23 O -4.410987 2.230714 2.214363 0.000021 0.000048 0.000106
24 O -6.731862 -0.587954 0.340611 0.000045 0.000037 -0.000067
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.64 |
----------------------------------------
| WALL | 0.04 | 65.03 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 25 -1015.93175716 -3.5D-06 0.00017 0.00003 0.00399 0.01879 9349.5
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40305 0.00005
2 Stretch 1 6 1.39792 -0.00001
3 Stretch 1 9 1.41296 0.00000
4 Stretch 2 3 1.38190 0.00001
5 Stretch 2 12 1.48276 -0.00001
6 Stretch 3 4 1.39143 -0.00001
7 Stretch 3 7 1.07849 0.00001
8 Stretch 4 5 1.39058 -0.00001
9 Stretch 4 13 1.35350 0.00001
10 Stretch 5 6 1.38371 0.00001
11 Stretch 5 8 1.08055 0.00000
12 Stretch 6 14 1.47988 -0.00002
13 Stretch 9 10 1.45819 -0.00006
14 Stretch 9 11 1.38322 -0.00001
15 Stretch 10 15 1.08868 0.00001
16 Stretch 10 16 1.08601 -0.00001
17 Stretch 10 17 1.08668 -0.00002
18 Stretch 11 20 1.22533 -0.00004
19 Stretch 11 21 1.21927 0.00004
20 Stretch 12 23 1.21984 0.00010
21 Stretch 12 24 1.22304 -0.00004
22 Stretch 13 22 0.96280 0.00003
23 Stretch 14 18 1.22166 0.00006
24 Stretch 14 19 1.22110 -0.00017
25 Bend 1 2 3 123.01141 -0.00001
26 Bend 1 2 12 121.06766 0.00003
27 Bend 1 6 5 123.18276 -0.00001
28 Bend 1 6 14 120.82769 0.00002
29 Bend 1 9 10 124.03961 0.00002
30 Bend 1 9 11 116.92609 -0.00001
31 Bend 2 1 6 115.31277 -0.00002
32 Bend 2 1 9 123.22692 0.00000
33 Bend 2 3 4 119.47502 0.00000
34 Bend 2 3 7 120.10912 -0.00001
35 Bend 2 12 23 118.02510 0.00000
36 Bend 2 12 24 116.47710 -0.00001
37 Bend 3 2 12 115.91960 -0.00002
38 Bend 3 4 5 119.56507 0.00000
39 Bend 3 4 13 117.26827 0.00000
40 Bend 4 3 7 120.41245 0.00001
41 Bend 4 5 6 119.36163 0.00003
42 Bend 4 5 8 121.64675 -0.00001
43 Bend 4 13 22 110.94975 0.00001
44 Bend 5 4 13 123.16468 0.00000
45 Bend 5 6 14 115.98929 -0.00001
46 Bend 6 1 9 121.45953 0.00002
47 Bend 6 5 8 118.99064 -0.00001
48 Bend 6 14 18 116.69591 0.00000
49 Bend 6 14 19 117.55974 0.00000
50 Bend 9 10 15 110.98637 0.00000
51 Bend 9 10 16 107.17584 0.00000
52 Bend 9 10 17 109.84302 0.00001
53 Bend 9 11 20 116.68697 0.00000
54 Bend 9 11 21 116.29868 0.00000
55 Bend 10 9 11 117.87476 -0.00001
56 Bend 15 10 16 110.16746 -0.00002
57 Bend 15 10 17 109.67188 0.00000
58 Bend 16 10 17 108.94443 0.00000
59 Bend 18 14 19 125.70740 0.00000
60 Bend 20 11 21 127.00069 0.00000
61 Bend 23 12 24 125.49459 0.00001
62 Torsion 1 2 3 4 2.35908 0.00002
63 Torsion 1 2 3 7 -178.30984 0.00001
64 Torsion 1 2 12 23 -33.35258 -0.00004
65 Torsion 1 2 12 24 147.26406 -0.00005
66 Torsion 1 6 5 4 2.84691 0.00000
67 Torsion 1 6 5 8 -177.50771 -0.00003
68 Torsion 1 6 14 18 142.78726 0.00005
69 Torsion 1 6 14 19 -39.29610 0.00004
70 Torsion 1 9 10 15 107.14140 0.00003
71 Torsion 1 9 10 16 -13.19397 0.00005
72 Torsion 1 9 10 17 -131.40989 0.00004
73 Torsion 1 9 11 20 8.78036 0.00000
74 Torsion 1 9 11 21 -172.46839 -0.00001
75 Torsion 2 1 6 5 -2.55779 0.00001
76 Torsion 2 1 6 14 177.25123 0.00000
77 Torsion 2 1 9 10 -77.93431 -0.00003
78 Torsion 2 1 9 11 89.46582 -0.00005
79 Torsion 2 3 4 5 -2.08157 -0.00001
80 Torsion 2 3 4 13 178.41522 0.00000
81 Torsion 3 2 1 6 -0.07863 -0.00002
82 Torsion 3 2 1 9 -179.76159 0.00001
83 Torsion 3 2 12 23 147.05557 -0.00002
84 Torsion 3 2 12 24 -32.32779 -0.00003
85 Torsion 3 4 5 6 -0.41295 0.00000
86 Torsion 3 4 5 8 179.95142 0.00003
87 Torsion 3 4 13 22 -178.78843 -0.00002
88 Torsion 4 3 2 12 -178.05782 0.00000
89 Torsion 4 5 6 14 -176.97064 0.00001
90 Torsion 5 4 3 7 178.58942 0.00000
91 Torsion 5 4 13 22 1.72776 0.00000
92 Torsion 5 6 1 9 177.13130 -0.00001
93 Torsion 5 6 14 18 -37.39056 0.00005
94 Torsion 5 6 14 19 140.52608 0.00003
95 Torsion 6 1 2 12 -179.64087 0.00001
96 Torsion 6 1 9 10 102.40168 0.00000
97 Torsion 6 1 9 11 -90.19819 -0.00002
98 Torsion 6 5 4 13 179.05953 -0.00001
99 Torsion 7 3 2 12 1.27325 -0.00001
100 Torsion 7 3 4 13 -0.91379 0.00001
101 Torsion 8 5 4 13 -0.57610 0.00002
102 Torsion 8 5 6 14 2.67474 -0.00002
103 Torsion 9 1 2 12 0.67617 0.00003
104 Torsion 9 1 6 14 -3.05968 -0.00002
105 Torsion 10 9 11 20 176.98076 -0.00002
106 Torsion 10 9 11 21 -4.26800 -0.00003
107 Torsion 11 9 10 15 -60.14831 0.00005
108 Torsion 11 9 10 16 179.51632 0.00007
109 Torsion 11 9 10 17 61.30040 0.00006
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.32288E-07
Largest S eigenvalue : 5.95568E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.32D-07 5.33D-07 5.57D-07 2.06D-06 4.24D-06 5.96D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 9045.8
Time prior to 1st pass: 9045.8
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317104899 -2.44D+03 7.98D-05 3.07D-04 9071.0
d= 0,ls=0.0,diis 2 -1015.9317575652 -4.71D-05 2.29D-05 3.97D-05 9092.6
d= 0,ls=0.0,diis 3 -1015.9317371542 2.04D-05 1.73D-05 2.62D-04 9114.3
d= 0,ls=0.0,diis 4 -1015.9317614619 -2.43D-05 2.25D-06 1.36D-06 9136.0
d= 0,ls=0.0,diis 5 -1015.9317615323 -7.04D-08 1.21D-06 6.96D-07 9157.6
Total DFT energy = -1015.931761532319
One electron energy = -4216.785389704948
Coulomb energy = 1904.409561966600
Exchange-Corr. energy = -127.865635740126
Nuclear repulsion energy = 1424.309701946155
Numeric. integr. density = 131.999980713371
Total iterative time = 111.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023637D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452889 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273926D+00
MO Center= 1.7D+00, -1.2D-03, -7.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.354783 14 N s 404 0.241461 18 O s
433 0.242148 19 O s 349 0.157139 14 N s
287 0.155670 12 N s
Vector 20 Occ=2.000000D+00 E=-1.273388D+00
MO Center= -1.8D+00, 2.4D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.355009 12 N s 530 0.244284 23 O s
559 0.239942 24 O s 345 -0.158089 14 N s
291 0.155611 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262261D+00
MO Center= 4.9D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.401071 11 N s 491 0.250344 21 O s
462 0.239415 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130002D+00
MO Center= -3.4D-01, -3.9D+00, -3.3D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505029 13 O s 320 0.349358 13 O s
312 -0.171462 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101448D+00
MO Center= 2.4D+00, -5.7D-02, -1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.351342 18 O s 433 -0.351307 19 O s
408 0.241739 18 O s 437 -0.241598 19 O s
347 -0.157820 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100650D+00
MO Center= -2.6D+00, 3.1D-01, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.352285 24 O s 530 -0.348953 23 O s
534 -0.244851 23 O s 563 0.244042 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080604D+00
MO Center= 5.7D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350453 21 O s 462 -0.347606 20 O s
466 -0.256792 20 O s 495 0.253708 21 O s
260 0.202904 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015798D+00
MO Center= 9.2D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401572 9 N s 204 0.244107 9 N s
6 0.179207 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415194D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220065 6 C s 35 0.214324 2 C s
122 0.184406 5 C s 64 0.180273 3 C s
200 -0.156010 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768604D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262247 2 C s 151 -0.256687 6 C s
64 0.163704 3 C s 353 0.162984 14 N s
295 -0.161985 12 N s 122 -0.157122 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349580D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278781 4 C s 6 -0.179331 1 C s
64 0.171740 3 C s 122 0.171147 5 C s
Vector 30 Occ=2.000000D+00 E=-7.736941D-01
MO Center= 8.5D-04, 9.9D-01, -4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.194895 11 N s 229 -0.190328 10 C s
6 -0.177884 1 C s
Vector 31 Occ=2.000000D+00 E=-7.704389D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.314126 10 C s 6 -0.187927 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563755D-01
MO Center= 3.9D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281168 5 C s 64 -0.260958 3 C s
345 -0.160451 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990718D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.218110 4 C s 318 0.157367 13 O py
Vector 34 Occ=2.000000D+00 E=-6.491945D-01
MO Center= -2.3D-01, -6.2D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.143958 1 C py 287 -0.143562 12 N s
151 -0.136566 6 C s
Vector 35 Occ=2.000000D+00 E=-6.393337D-01
MO Center= 1.9D-01, -2.6D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219659 14 N s 408 -0.171457 18 O s
404 -0.166642 18 O s 437 -0.165689 19 O s
433 -0.160398 19 O s
Vector 36 Occ=2.000000D+00 E=-6.185480D-01
MO Center= 3.8D-02, -9.3D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154967 19 O s
Vector 37 Occ=2.000000D+00 E=-5.974255D-01
MO Center= -3.7D-01, -3.7D-01, -7.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.212616 9 N s 534 -0.172128 23 O s
266 -0.157207 11 N s 530 -0.150081 23 O s
Vector 38 Occ=2.000000D+00 E=-5.866868D-01
MO Center= 5.6D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.297438 9 N s 466 -0.257830 20 O s
462 -0.237795 20 O s 258 0.233081 11 N s
495 -0.227506 21 O s 491 -0.204276 21 O s
266 -0.190721 11 N s 262 0.155747 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802939D-01
MO Center= 5.9D-02, -3.2D-03, -7.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.212670 9 N s 353 0.157636 14 N s
290 0.151625 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731389D-01
MO Center= -6.8D-01, -3.3D-01, 2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.196349 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.666523D-01
MO Center= 1.3D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271264 11 N px 255 0.178836 11 N px
263 0.165304 11 N px
Vector 42 Occ=2.000000D+00 E=-5.639528D-01
MO Center= 1.6D+00, -1.3D-01, -6.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241498 14 N pz 435 0.165256 19 O py
344 0.158917 14 N pz 437 0.159627 19 O s
408 -0.157040 18 O s
Vector 43 Occ=2.000000D+00 E=-5.583036D-01
MO Center= -1.9D+00, -6.7D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238850 24 O s 559 0.201207 24 O s
288 0.178030 12 N px 560 -0.172616 24 O px
Vector 44 Occ=2.000000D+00 E=-5.547906D-01
MO Center= -5.3D-02, 1.6D+00, 2.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178365 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492592D-01
MO Center= 9.8D-01, -7.6D-02, -4.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202645 14 N py 437 -0.191528 19 O s
408 0.164520 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311311D-01
MO Center= 5.5D-02, -3.8D-01, 5.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.155547 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158748D-01
MO Center= -2.4D-01, 5.9D-01, 6.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.170380 20 O s 495 -0.166883 21 O s
260 0.156962 11 N py
Vector 48 Occ=2.000000D+00 E=-4.871364D-01
MO Center= -5.8D-01, -3.9D-01, -4.1D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155474 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804204D-01
MO Center= -3.2D-01, -2.5D+00, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.230440 13 O pz 101 -0.218599 4 C s
16 -0.209276 1 C py 96 0.199498 4 C pz
323 0.200380 13 O pz 266 0.191274 11 N s
315 0.156998 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720322D-01
MO Center= -4.1D-02, -9.3D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.135852 3 C px 230 0.136407 10 C px
186 0.130405 8 H s
Vector 51 Occ=2.000000D+00 E=-4.574824D-01
MO Center= -3.5D-01, 1.1D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.195428 10 C px 370 -0.169552 15 H s
Vector 52 Occ=2.000000D+00 E=-4.446499D-01
MO Center= -2.6D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222651 10 C py 380 -0.211754 16 H s
266 0.178885 11 N s 227 0.159395 10 C py
390 0.158533 17 H s 235 0.151027 10 C py
Vector 53 Occ=2.000000D+00 E=-4.361179D-01
MO Center= -4.1D-01, -3.2D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255280 13 O px 320 -0.221135 13 O s
321 0.200502 13 O px 313 0.178875 13 O px
94 -0.168989 4 C px 98 -0.161412 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148160D-01
MO Center= -2.1D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.257696 11 N s 319 -0.224566 13 O pz
101 -0.208417 4 C s 323 -0.200040 13 O pz
16 -0.187892 1 C py 9 0.159829 1 C pz
154 0.154438 6 C pz 315 -0.153352 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612743D-01
MO Center= -2.5D-02, -6.1D-01, -2.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.190092 18 O py 561 0.180780 24 O py
410 0.172603 18 O py 565 0.164653 24 O py
Vector 56 Occ=2.000000D+00 E=-3.567761D-01
MO Center= 2.2D+00, 1.8D-01, -9.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.317083 1 C py 436 0.248592 19 O pz
101 0.238546 4 C s 440 0.229335 19 O pz
407 -0.220205 18 O pz 160 -0.207457 6 C px
411 -0.196090 18 O pz 155 -0.171982 6 C s
432 0.171568 19 O pz 208 -0.155631 9 N s
Vector 57 Occ=2.000000D+00 E=-3.557801D-01
MO Center= -2.0D+00, 5.3D-01, 5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.225415 23 O pz 531 -0.214373 23 O px
537 0.210043 23 O pz 535 -0.201122 23 O px
562 -0.162078 24 O pz 529 0.156205 23 O pz
39 0.153276 2 C s 527 -0.150320 23 O px
Vector 58 Occ=2.000000D+00 E=-3.527865D-01
MO Center= -1.2D+00, 3.6D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.214890 12 N s 44 0.205109 2 C px
16 0.197875 1 C py 562 0.189803 24 O pz
434 0.184921 19 O px 566 0.176256 24 O pz
438 0.171256 19 O px 45 -0.165882 2 C py
353 0.162963 14 N s 101 0.160623 4 C s
Vector 59 Occ=2.000000D+00 E=-3.501790D-01
MO Center= 7.8D-01, 2.3D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.225903 19 O px 438 0.210744 19 O px
160 -0.166916 6 C px 430 0.158215 19 O px
407 -0.152453 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.444210D-01
MO Center= 4.6D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.402814 9 N s 494 0.280438 21 O pz
498 0.255137 21 O pz 16 -0.225814 1 C py
465 0.211594 20 O pz 490 0.196652 21 O pz
101 -0.189998 4 C s 469 0.183241 20 O pz
461 0.151723 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362595D-01
MO Center= -2.2D-01, -6.1D-02, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.209869 24 O py 565 0.189683 24 O py
406 -0.182659 18 O py 531 0.168427 23 O px
410 -0.162202 18 O py 434 0.158084 19 O px
535 0.157577 23 O px
Vector 62 Occ=2.000000D+00 E=-3.277807D-01
MO Center= 4.0D-01, 2.1D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.283698 20 O px 492 -0.283160 21 O px
467 0.257255 20 O px 496 -0.256284 21 O px
459 0.195281 20 O px 488 -0.194839 21 O px
101 -0.168092 4 C s 208 0.160791 9 N s
16 -0.151345 1 C py
Vector 63 Occ=2.000000D+00 E=-3.200971D-01
MO Center= -6.3D-02, -6.4D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.160748 11 N s 38 -0.154358 2 C pz
434 -0.154190 19 O px 125 0.150946 5 C pz
Vector 64 Occ=2.000000D+00 E=-3.178164D-01
MO Center= 3.6D-01, 7.6D-01, 9.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.238640 20 O py 468 0.212773 20 O py
494 -0.209389 21 O pz 10 0.198562 1 C s
266 -0.197353 11 N s 498 -0.196793 21 O pz
460 0.167580 20 O py 469 0.161118 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.975703D-01
MO Center= 9.4D-02, 1.3D+00, 3.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.310953 9 N px 205 0.304872 9 N px
197 0.209400 9 N px 11 -0.164272 1 C px
209 0.150722 9 N px
Vector 66 Occ=2.000000D+00 E=-2.918979D-01
MO Center= 2.9D-02, -3.6D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.176757 1 C pz 319 0.169170 13 O pz
323 0.162222 13 O pz 494 -0.161322 21 O pz
498 -0.154385 21 O pz 464 0.151602 20 O py
Vector 67 Occ=0.000000D+00 E=-1.325065D-01
MO Center= -5.5D-01, -5.5D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.268576 1 C py 101 0.206201 4 C s
294 -0.199420 12 N pz 129 -0.191708 5 C pz
266 -0.190868 11 N s 71 0.186141 3 C pz
290 -0.177085 12 N pz 133 -0.167997 5 C pz
162 0.164056 6 C pz 537 0.161516 23 O pz
Vector 68 Occ=0.000000D+00 E=-1.253477D-01
MO Center= 3.7D-01, -6.7D-02, -3.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.248458 1 C py 352 -0.228621 14 N pz
13 0.227481 1 C pz 101 0.227356 4 C s
348 -0.198886 14 N pz 266 -0.195666 11 N s
294 -0.184518 12 N pz 411 0.178769 18 O pz
44 0.170544 2 C px 210 0.169428 9 N py
Vector 69 Occ=0.000000D+00 E=-6.542108D-02
MO Center= 4.8D-01, 1.5D+00, 9.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.471836 14 N s 263 0.400603 11 N px
259 0.338008 11 N px 496 -0.244035 21 O px
467 -0.237282 20 O px 160 -0.235285 6 C px
255 0.226435 11 N px 492 -0.208406 21 O px
463 -0.196251 20 O px 295 -0.191128 12 N s
Vector 70 Occ=0.000000D+00 E=-6.097159D-02
MO Center= 8.8D-02, -7.0D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.387612 1 C py 100 -0.346498 4 C pz
17 -0.333750 1 C pz 160 -0.294323 6 C px
208 -0.266144 9 N s 266 0.253946 11 N s
96 -0.241189 4 C pz 13 -0.236900 1 C pz
101 0.225314 4 C s 162 0.218097 6 C pz
Vector 71 Occ=0.000000D+00 E=-5.591076D-02
MO Center= -4.1D-01, -7.9D-01, -1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.502860 6 C pz 133 -0.448738 5 C pz
42 -0.332461 2 C pz 46 -0.303775 2 C pz
158 0.282220 6 C pz 353 0.277524 14 N s
129 -0.258436 5 C pz 75 0.236436 3 C pz
38 -0.216161 2 C pz 71 0.211665 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.066640D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.221240 8 H s 518 1.072266 22 H s
131 -0.876529 5 C px 101 -0.678951 4 C s
517 0.626666 22 H s 160 0.551608 6 C px
103 0.506124 4 C py 295 -0.485406 12 N s
44 -0.461849 2 C px 97 -0.423574 4 C s
Vector 73 Occ=0.000000D+00 E=-1.227782D-02
MO Center= -9.2D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.228246 10 C s 382 -2.208524 16 H s
208 -1.338190 9 N s 178 -1.276478 7 H s
233 1.115774 10 C s 73 -1.022290 3 C px
353 0.971388 14 N s 160 -0.850616 6 C px
44 0.837464 2 C px 392 -0.716223 17 H s
Vector 74 Occ=0.000000D+00 E= 2.402727D-03
MO Center= 6.1D-01, -1.9D+00, -8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.506918 8 H s 131 -2.773622 5 C px
178 -2.545679 7 H s 73 -2.473770 3 C px
16 -2.301876 1 C py 101 -1.869692 4 C s
237 -1.664315 10 C s 208 1.630008 9 N s
15 -1.606047 1 C px 160 1.442566 6 C px
Vector 75 Occ=0.000000D+00 E= 5.704893D-03
MO Center= -2.3D+00, -1.9D+00, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.991631 7 H s 73 2.808588 3 C px
72 -1.523267 3 C s 44 -1.499050 2 C px
15 1.454309 1 C px 101 -1.193341 4 C s
382 -1.109879 16 H s 353 1.068038 14 N s
131 1.056016 5 C px 160 -1.016810 6 C px
Vector 76 Occ=0.000000D+00 E= 1.100365D-02
MO Center= 3.0D-01, 3.1D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.805283 10 C s 188 3.357495 8 H s
160 2.762578 6 C px 131 -2.712993 5 C px
353 -1.687532 14 N s 372 -1.457393 15 H s
392 -1.446096 17 H s 15 -1.376338 1 C px
103 -1.373570 4 C py 295 -1.371197 12 N s
Vector 77 Occ=0.000000D+00 E= 2.720054D-02
MO Center= 2.1D-01, 7.5D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.134295 16 H s 295 2.650384 12 N s
208 -2.097671 9 N s 17 2.057591 1 C pz
392 -1.857999 17 H s 160 -1.539354 6 C px
46 -1.498695 2 C pz 211 -1.369310 9 N pz
269 -1.351345 11 N pz 372 -1.259706 15 H s
Vector 78 Occ=0.000000D+00 E= 3.320586D-02
MO Center= -3.1D-01, 4.0D-01, -9.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.291938 2 C px 160 2.934796 6 C px
295 2.740773 12 N s 392 2.488748 17 H s
353 -2.221612 14 N s 45 -1.950327 2 C py
372 -1.782491 15 H s 178 1.569059 7 H s
188 -1.544132 8 H s 103 -1.081698 4 C py
Vector 79 Occ=0.000000D+00 E= 3.782669D-02
MO Center= -6.2D-01, 6.9D-02, -5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.478229 15 H s 162 1.799846 6 C pz
16 1.718321 1 C py 133 -1.501472 5 C pz
101 1.437542 4 C s 382 -1.403115 16 H s
392 -1.282516 17 H s 295 -1.187520 12 N s
46 1.105176 2 C pz 45 1.095671 2 C py
Vector 80 Occ=0.000000D+00 E= 4.978330D-02
MO Center= -3.9D-01, 7.3D-02, -6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.110677 10 C s 103 3.695956 4 C py
44 -3.174602 2 C px 101 -2.802111 4 C s
132 -2.743599 5 C py 16 -2.405937 1 C py
188 -2.164925 8 H s 15 2.145757 1 C px
518 2.053194 22 H s 372 -1.995382 15 H s
Vector 81 Occ=0.000000D+00 E= 5.662214D-02
MO Center= 4.1D-01, -2.6D+00, -8.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.298171 6 C px 132 2.615969 5 C py
15 -2.551653 1 C px 518 2.429369 22 H s
103 2.319970 4 C py 372 2.199401 15 H s
44 2.064445 2 C px 392 -2.044310 17 H s
208 1.948776 9 N s 324 1.852641 13 O s
Vector 82 Occ=0.000000D+00 E= 6.042998D-02
MO Center= 2.7D-01, -5.6D-01, -8.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.033377 6 C px 16 -3.322256 1 C py
237 3.242275 10 C s 188 -3.220276 8 H s
353 -3.190554 14 N s 208 2.991353 9 N s
392 -2.488612 17 H s 15 -2.402411 1 C px
178 -2.182557 7 H s 43 2.070320 2 C s
Vector 83 Occ=0.000000D+00 E= 6.783472D-02
MO Center= -8.7D-01, -1.3D+00, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 3.699043 11 N s 295 3.705666 12 N s
16 -3.544992 1 C py 237 3.467675 10 C s
101 -3.137032 4 C s 44 3.067639 2 C px
103 -2.987787 4 C py 45 -2.482955 2 C py
46 -2.494342 2 C pz 162 -2.494396 6 C pz
Vector 84 Occ=0.000000D+00 E= 7.045142D-02
MO Center= -5.6D-02, -7.2D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.738964 1 C py 295 -2.893256 12 N s
372 -2.096206 15 H s 46 2.020480 2 C pz
353 1.888767 14 N s 101 1.879087 4 C s
162 1.866941 6 C pz 103 1.802692 4 C py
75 -1.619363 3 C pz 266 1.588804 11 N s
Vector 85 Occ=0.000000D+00 E= 7.477120D-02
MO Center= 6.4D-02, -1.2D+00, -7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.795455 5 C py 188 3.191448 8 H s
295 -2.979232 12 N s 16 2.426649 1 C py
44 -2.428585 2 C px 392 2.363400 17 H s
101 2.289560 4 C s 266 -2.294886 11 N s
382 -2.269860 16 H s 161 -2.241252 6 C py
Vector 86 Occ=0.000000D+00 E= 8.200277D-02
MO Center= -6.6D-02, 9.4D-03, -4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.845896 1 C py 160 -4.575311 6 C px
208 -3.480697 9 N s 101 3.271457 4 C s
73 -2.388687 3 C px 178 -2.302260 7 H s
132 2.248900 5 C py 103 2.171417 4 C py
382 2.043919 16 H s 353 1.878586 14 N s
Vector 87 Occ=0.000000D+00 E= 8.743440D-02
MO Center= 2.8D-03, -9.6D-01, -7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.737163 10 C s 16 -5.183469 1 C py
101 -4.233149 4 C s 208 -3.369904 9 N s
104 2.582689 4 C pz 266 2.442227 11 N s
239 -2.052457 10 C py 17 1.785542 1 C pz
178 -1.734983 7 H s 269 -1.704059 11 N pz
Vector 88 Occ=0.000000D+00 E= 8.966428D-02
MO Center= -8.7D-01, -1.1D+00, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.181234 14 N s 295 -4.601289 12 N s
237 3.969911 10 C s 160 -3.189205 6 C px
162 3.171039 6 C pz 131 3.053612 5 C px
567 3.051698 24 O s 208 -2.541262 9 N s
102 -2.517570 4 C px 133 -2.415882 5 C pz
Vector 89 Occ=0.000000D+00 E= 9.418066D-02
MO Center= 3.0D-01, -9.3D-01, -6.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.263768 1 C py 101 7.397425 4 C s
208 -6.738876 9 N s 266 -6.612821 11 N s
188 -6.474743 8 H s 353 -6.206458 14 N s
103 6.039718 4 C py 131 4.918467 5 C px
44 4.843992 2 C px 382 -3.628595 16 H s
Vector 90 Occ=0.000000D+00 E= 9.794600D-02
MO Center= -5.6D-01, -5.2D-01, -8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.928795 10 C s 15 -6.631691 1 C px
16 -6.016036 1 C py 131 -5.051783 5 C px
73 -5.010754 3 C px 101 -4.778830 4 C s
178 -4.741395 7 H s 160 4.575389 6 C px
188 4.058569 8 H s 74 -4.031163 3 C py
Vector 91 Occ=0.000000D+00 E= 1.035793D-01
MO Center= -5.0D-02, -1.2D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.867712 5 C px 73 6.801245 3 C px
178 5.830237 7 H s 188 -5.187714 8 H s
102 -3.404600 4 C px 160 -3.398006 6 C px
74 3.216989 3 C py 237 3.025595 10 C s
15 2.757361 1 C px 208 -2.331325 9 N s
Vector 92 Occ=0.000000D+00 E= 1.068691D-01
MO Center= 3.9D-01, 1.3D-02, -7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.120647 18 O s 295 4.052928 12 N s
266 3.640147 11 N s 353 -3.432101 14 N s
354 -2.777572 14 N px 355 2.501257 14 N py
470 -2.386375 20 O s 101 -2.281342 4 C s
46 -2.173474 2 C pz 237 -1.974638 10 C s
Vector 93 Occ=0.000000D+00 E= 1.108767D-01
MO Center= -9.4D-01, 1.2D-01, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.277016 10 C s 16 6.239660 1 C py
101 5.602534 4 C s 266 -4.982727 11 N s
74 4.649349 3 C py 178 4.359031 7 H s
211 4.210140 9 N pz 73 3.715702 3 C px
103 -3.280751 4 C py 295 3.101163 12 N s
Vector 94 Occ=0.000000D+00 E= 1.149439D-01
MO Center= -5.3D-01, -8.1D-01, -2.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.537975 10 C s 101 -6.596803 4 C s
131 -6.445496 5 C px 160 6.154534 6 C px
188 5.215760 8 H s 178 5.181660 7 H s
208 -5.064819 9 N s 266 4.821186 11 N s
14 -4.671921 1 C s 295 -3.568298 12 N s
Vector 95 Occ=0.000000D+00 E= 1.169002D-01
MO Center= -2.3D-01, 4.0D-01, -5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.682991 10 C s 295 -4.095282 12 N s
382 -3.720613 16 H s 268 3.236845 11 N py
266 -3.155821 11 N s 17 2.858709 1 C pz
103 2.865462 4 C py 499 -2.825725 21 O s
211 2.805138 9 N pz 45 2.743148 2 C py
Vector 96 Occ=0.000000D+00 E= 1.238074D-01
MO Center= 5.0D-01, -1.6D-02, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.228762 11 N py 470 5.123264 20 O s
353 4.391282 14 N s 101 3.800064 4 C s
499 -3.682754 21 O s 16 3.624439 1 C py
15 3.379535 1 C px 160 -3.227012 6 C px
237 -3.061777 10 C s 266 -2.989426 11 N s
Vector 97 Occ=0.000000D+00 E= 1.293704D-01
MO Center= -3.9D-01, 1.1D+00, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.429647 9 N s 17 -7.308765 1 C pz
266 -7.267860 11 N s 382 -5.468682 16 H s
46 5.282583 2 C pz 162 5.287521 6 C pz
16 -4.749741 1 C py 237 -4.609374 10 C s
372 4.566148 15 H s 211 4.151150 9 N pz
Vector 98 Occ=0.000000D+00 E= 1.343079D-01
MO Center= -2.4D-01, 2.0D-01, -5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.500251 1 C py 101 17.328110 4 C s
237 -7.851437 10 C s 160 -7.788461 6 C px
266 -7.807583 11 N s 208 -7.574554 9 N s
132 7.177915 5 C py 44 5.438995 2 C px
295 5.361505 12 N s 159 -5.219769 6 C s
Vector 99 Occ=0.000000D+00 E= 1.351894D-01
MO Center= -6.2D-01, -3.3D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.513755 2 C px 15 -6.425937 1 C px
237 5.365112 10 C s 567 -5.111495 24 O s
538 4.775452 23 O s 45 -4.685715 2 C py
73 -4.646069 3 C px 103 -4.626630 4 C py
296 -4.298917 12 N px 132 4.222344 5 C py
Vector 100 Occ=0.000000D+00 E= 1.364904D-01
MO Center= -3.7D-01, 5.5D-01, -3.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.025329 11 N s 16 -10.867629 1 C py
101 -10.729332 4 C s 208 -6.881401 9 N s
162 5.607749 6 C pz 237 5.168914 10 C s
382 5.053741 16 H s 17 -4.166687 1 C pz
269 -4.169620 11 N pz 43 4.073747 2 C s
Vector 101 Occ=0.000000D+00 E= 1.463671D-01
MO Center= -6.2D-01, 7.9D-01, -3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.360396 1 C py 208 -11.058321 9 N s
160 -10.313439 6 C px 101 9.452092 4 C s
353 8.288136 14 N s 237 -7.853805 10 C s
15 6.686204 1 C px 74 5.195661 3 C py
43 -4.878251 2 C s 162 4.626946 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.481160D-01
MO Center= -3.7D-01, -2.5D-01, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.211845 1 C py 101 11.107527 4 C s
44 9.665254 2 C px 15 -8.144550 1 C px
132 7.553805 5 C py 237 -7.293929 10 C s
102 5.838704 4 C px 266 -5.865479 11 N s
159 -5.698144 6 C s 160 5.600778 6 C px
Vector 103 Occ=0.000000D+00 E= 1.551109D-01
MO Center= -2.8D-01, -5.5D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.425232 14 N s 160 -5.980249 6 C px
131 5.118785 5 C px 15 4.966775 1 C px
44 -4.847971 2 C px 188 -4.577291 8 H s
103 3.477906 4 C py 268 3.465382 11 N py
567 3.425568 24 O s 296 3.368664 12 N px
Vector 104 Occ=0.000000D+00 E= 1.556831D-01
MO Center= 4.4D-01, 3.6D-01, 4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.157231 14 N s 266 8.847518 11 N s
208 -8.281842 9 N s 237 -7.965214 10 C s
499 -5.319568 21 O s 470 5.205278 20 O s
160 -4.525574 6 C px 269 -4.508588 11 N pz
268 3.774526 11 N py 211 -3.738060 9 N pz
Vector 105 Occ=0.000000D+00 E= 1.581399D-01
MO Center= 4.3D-01, 6.7D-01, -9.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.762645 2 C py 16 -6.049429 1 C py
441 -5.703830 19 O s 44 -5.633600 2 C px
392 -5.002828 17 H s 101 -4.953692 4 C s
295 -4.734045 12 N s 74 -4.701793 3 C py
353 4.616531 14 N s 132 -4.201643 5 C py
Vector 106 Occ=0.000000D+00 E= 1.659484D-01
MO Center= -3.2D-01, 3.5D-01, -2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.716460 1 C py 101 13.724524 4 C s
266 -9.268461 11 N s 295 -9.165308 12 N s
74 8.048827 3 C py 132 7.169065 5 C py
160 -6.500510 6 C px 237 -5.243076 10 C s
441 -4.896901 19 O s 103 -4.806197 4 C py
Vector 107 Occ=0.000000D+00 E= 1.721223D-01
MO Center= 7.6D-01, 2.0D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.140293 18 O s 46 -5.780483 2 C pz
266 5.431073 11 N s 208 -5.348896 9 N s
355 4.597400 14 N py 538 -4.351788 23 O s
441 -4.133195 19 O s 103 -3.940792 4 C py
237 -3.629518 10 C s 353 -3.532090 14 N s
Vector 108 Occ=0.000000D+00 E= 1.771307D-01
MO Center= -7.1D-01, -2.4D-02, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.216217 6 C px 208 11.921878 9 N s
353 -10.158215 14 N s 266 -8.257339 11 N s
17 -6.022218 1 C pz 15 -5.256843 1 C px
211 4.526015 9 N pz 45 -4.113946 2 C py
412 3.965658 18 O s 44 3.854430 2 C px
Vector 109 Occ=0.000000D+00 E= 1.809681D-01
MO Center= -2.7D-01, -1.3D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.696517 12 N s 44 9.928476 2 C px
103 -9.621496 4 C py 266 8.446699 11 N s
45 -8.400443 2 C py 162 -7.237028 6 C pz
17 6.805762 1 C pz 74 6.801583 3 C py
353 -6.658317 14 N s 46 -6.257938 2 C pz
Vector 110 Occ=0.000000D+00 E= 1.828407D-01
MO Center= -4.3D-01, -4.7D-01, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.288914 12 N s 16 13.854082 1 C py
44 13.693696 2 C px 101 12.603582 4 C s
266 -12.250854 11 N s 237 -8.131271 10 C s
46 -8.009377 2 C pz 159 -7.048954 6 C s
43 -6.676360 2 C s 538 -6.465238 23 O s
Vector 111 Occ=0.000000D+00 E= 1.855590D-01
MO Center= -2.3D-01, -8.2D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.614232 1 C pz 208 -9.781680 9 N s
16 8.682836 1 C py 162 -8.018493 6 C pz
15 7.101553 1 C px 101 6.582520 4 C s
46 -6.328126 2 C pz 355 -5.671923 14 N py
353 -5.493276 14 N s 441 5.466138 19 O s
Vector 112 Occ=0.000000D+00 E= 1.861700D-01
MO Center= -1.8D-01, -7.1D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.827061 6 C px 353 -12.515861 14 N s
295 7.901732 12 N s 16 -6.698169 1 C py
44 6.387931 2 C px 15 -6.323104 1 C px
74 -6.198663 3 C py 132 -5.841881 5 C py
161 5.433203 6 C py 162 -5.198279 6 C pz
Vector 113 Occ=0.000000D+00 E= 1.960443D-01
MO Center= -1.8D-01, 6.2D-01, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.914972 10 C s 266 14.178520 11 N s
101 -13.154465 4 C s 16 -12.278518 1 C py
208 -11.442748 9 N s 160 9.491305 6 C px
353 -8.635446 14 N s 162 -7.413336 6 C pz
132 -6.299914 5 C py 17 5.797477 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085954D-01
MO Center= 1.0D+00, -1.7D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 17.066447 14 N s 16 -16.869419 1 C py
101 -15.891966 4 C s 266 11.748240 11 N s
160 -8.987154 6 C px 237 8.435860 10 C s
72 -7.277434 3 C s 295 6.881272 12 N s
132 -6.833455 5 C py 268 -6.859922 11 N py
Vector 115 Occ=0.000000D+00 E= 2.095522D-01
MO Center= 1.1D-01, -1.3D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.944060 1 C py 101 10.640629 4 C s
208 -8.416977 9 N s 237 -6.600591 10 C s
295 -6.265328 12 N s 132 4.734363 5 C py
74 4.673256 3 C py 160 -4.048275 6 C px
382 -3.523645 16 H s 14 3.388929 1 C s
Vector 116 Occ=0.000000D+00 E= 2.152205D-01
MO Center= -1.0D-01, -2.5D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.997417 1 C py 101 10.314711 4 C s
17 -9.777457 1 C pz 266 -7.258178 11 N s
295 6.615188 12 N s 44 6.226049 2 C px
162 5.880489 6 C pz 46 5.461390 2 C pz
353 -5.440050 14 N s 132 4.757284 5 C py
Vector 117 Occ=0.000000D+00 E= 2.191279D-01
MO Center= 4.1D-01, -6.9D-01, -1.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.841871 2 C px 295 9.647421 12 N s
15 -6.562236 1 C px 46 -5.594411 2 C pz
45 -5.528442 2 C py 188 -5.343408 8 H s
131 4.894271 5 C px 17 4.506696 1 C pz
159 -4.469017 6 C s 237 4.264544 10 C s
Vector 118 Occ=0.000000D+00 E= 2.244949D-01
MO Center= 2.5D-02, -3.5D-01, -5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.780811 1 C py 101 10.894354 4 C s
44 8.371918 2 C px 74 6.247563 3 C py
266 -6.190871 11 N s 353 6.091084 14 N s
237 -6.007921 10 C s 208 -4.854191 9 N s
295 4.784443 12 N s 159 -4.588211 6 C s
Vector 119 Occ=0.000000D+00 E= 2.278890D-01
MO Center= -2.0D-01, -4.0D-01, 2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.008789 1 C py 15 -9.120577 1 C px
101 8.674193 4 C s 266 -8.419349 11 N s
17 -8.361481 1 C pz 44 7.885938 2 C px
160 6.718659 6 C px 46 6.505056 2 C pz
159 -5.985129 6 C s 178 5.365089 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315786D-01
MO Center= -3.2D-01, 6.2D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.430482 14 N s 17 -7.435165 1 C pz
237 6.903341 10 C s 160 -6.571544 6 C px
162 5.815617 6 C pz 295 5.254711 12 N s
161 -5.066686 6 C py 470 -5.082225 20 O s
266 -4.837489 11 N s 268 -4.718926 11 N py
Vector 121 Occ=0.000000D+00 E= 2.398505D-01
MO Center= -1.8D-01, 9.6D-02, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.736446 6 C px 16 -13.090880 1 C py
101 -10.086138 4 C s 353 -9.343089 14 N s
15 -8.717526 1 C px 131 -6.786910 5 C px
43 6.446144 2 C s 161 4.466898 6 C py
132 -4.281803 5 C py 44 3.971909 2 C px
Vector 122 Occ=0.000000D+00 E= 2.428702D-01
MO Center= -6.8D-01, -1.3D+00, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.724550 2 C py 16 10.526729 1 C py
237 -10.540117 10 C s 103 9.173939 4 C py
101 6.391242 4 C s 297 -5.928547 12 N py
74 -5.876298 3 C py 208 -4.769753 9 N s
132 4.343493 5 C py 295 -4.188251 12 N s
Vector 123 Occ=0.000000D+00 E= 2.500357D-01
MO Center= -9.9D-01, 2.3D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.960808 1 C px 44 -8.599908 2 C px
101 -6.567032 4 C s 16 -6.250706 1 C py
296 5.223560 12 N px 73 5.025961 3 C px
237 4.775915 10 C s 266 4.744383 11 N s
132 -4.457853 5 C py 160 -4.287335 6 C px
Vector 124 Occ=0.000000D+00 E= 2.517303D-01
MO Center= -4.8D-01, -4.8D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.576848 10 C s 17 10.613463 1 C pz
16 -10.164386 1 C py 101 -9.539413 4 C s
162 -9.317186 6 C pz 295 -7.033470 12 N s
297 -6.655137 12 N py 44 -6.372491 2 C px
74 -5.903553 3 C py 131 -5.541398 5 C px
Vector 125 Occ=0.000000D+00 E= 2.584880D-01
MO Center= 3.9D-01, -8.9D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.811589 11 N s 16 -13.018557 1 C py
101 -12.555026 4 C s 132 -11.107949 5 C py
237 -8.336363 10 C s 17 -7.897638 1 C pz
43 7.240005 2 C s 74 -6.304498 3 C py
159 6.326224 6 C s 160 5.249597 6 C px
Vector 126 Occ=0.000000D+00 E= 2.603048D-01
MO Center= 4.4D-02, -2.8D-01, 6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.813475 1 C py 101 24.124209 4 C s
208 -19.816643 9 N s 17 13.307980 1 C pz
160 -12.820899 6 C px 237 -12.517259 10 C s
15 11.745235 1 C px 131 11.080711 5 C px
74 10.878523 3 C py 46 -9.562652 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.627877D-01
MO Center= -2.9D-01, -4.9D-01, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.335759 1 C py 237 -12.740937 10 C s
101 12.513431 4 C s 295 -8.813709 12 N s
266 -8.464942 11 N s 45 6.194286 2 C py
132 5.735747 5 C py 15 -5.276435 1 C px
103 4.821174 4 C py 14 4.449558 1 C s
Vector 128 Occ=0.000000D+00 E= 2.697202D-01
MO Center= 2.2D-02, 4.4D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.020468 9 N s 237 -11.512180 10 C s
44 -8.545868 2 C px 295 -7.104884 12 N s
15 6.846449 1 C px 266 -6.877674 11 N s
233 -4.724774 10 C s 16 -4.670821 1 C py
73 4.620991 3 C px 132 -4.583449 5 C py
Vector 129 Occ=0.000000D+00 E= 2.783679D-01
MO Center= -3.4D-01, 1.6D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.492440 1 C pz 46 -13.515657 2 C pz
162 -11.943669 6 C pz 295 8.764500 12 N s
237 -8.644835 10 C s 266 -7.214565 11 N s
353 -6.679142 14 N s 101 6.202126 4 C s
16 6.152199 1 C py 233 -6.110094 10 C s
Vector 130 Occ=0.000000D+00 E= 2.792050D-01
MO Center= 1.1D-01, -1.1D+00, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.801422 9 N s 266 -5.042260 11 N s
44 -4.954450 2 C px 499 4.607352 21 O s
353 -4.435989 14 N s 15 4.335230 1 C px
297 4.324799 12 N py 104 4.150397 4 C pz
16 -4.052188 1 C py 268 -4.054607 11 N py
Vector 131 Occ=0.000000D+00 E= 2.859292D-01
MO Center= -3.2D-02, 2.7D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.641739 9 N s 16 -16.787517 1 C py
353 14.875846 14 N s 15 -14.639921 1 C px
101 -14.530401 4 C s 161 -10.477303 6 C py
131 -7.372328 5 C px 160 6.922666 6 C px
355 6.931255 14 N py 441 -6.337843 19 O s
Vector 132 Occ=0.000000D+00 E= 2.905650D-01
MO Center= 4.7D-01, -2.7D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.644213 14 N s 161 -8.249407 6 C py
441 -6.845226 19 O s 355 6.636174 14 N py
14 -6.125762 1 C s 237 5.871693 10 C s
73 5.717910 3 C px 268 -5.168425 11 N py
72 -5.114822 3 C s 162 5.079301 6 C pz
Vector 133 Occ=0.000000D+00 E= 2.931443D-01
MO Center= -2.3D-01, -8.9D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.611573 3 C px 353 -7.571127 14 N s
15 7.412823 1 C px 131 5.951495 5 C px
295 5.957349 12 N s 178 5.450532 7 H s
16 -5.351946 1 C py 102 -4.993769 4 C px
101 -4.823165 4 C s 44 -4.612480 2 C px
Vector 134 Occ=0.000000D+00 E= 2.952471D-01
MO Center= -2.7D-01, -1.0D+00, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.440587 5 C px 73 8.877698 3 C px
266 8.503860 11 N s 188 -7.769718 8 H s
102 -7.611829 4 C px 160 -6.217661 6 C px
208 -5.986986 9 N s 132 -5.869589 5 C py
44 -5.187353 2 C px 103 5.090404 4 C py
Vector 135 Occ=0.000000D+00 E= 2.978810D-01
MO Center= -1.0D+00, -8.8D-01, 6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.507877 1 C py 101 15.232784 4 C s
208 -14.684749 9 N s 15 11.535173 1 C px
295 11.227328 12 N s 160 -10.609607 6 C px
43 -8.445265 2 C s 131 7.044561 5 C px
237 -6.447680 10 C s 162 5.713836 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.024945D-01
MO Center= 5.7D-01, -6.0D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.939160 14 N s 15 -7.874693 1 C px
160 5.859622 6 C px 44 5.090224 2 C px
355 -4.984981 14 N py 412 -4.995597 18 O s
266 4.904180 11 N s 354 -3.837801 14 N px
10 3.644186 1 C s 298 3.353225 12 N pz
Vector 137 Occ=0.000000D+00 E= 3.121109D-01
MO Center= 9.4D-01, 7.6D-01, 4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.270497 9 N s 266 -12.825256 11 N s
237 -6.378451 10 C s 353 6.408694 14 N s
269 5.095525 11 N pz 268 4.120908 11 N py
412 -3.795266 18 O s 101 3.406528 4 C s
355 -2.675018 14 N py 470 2.675891 20 O s
Vector 138 Occ=0.000000D+00 E= 3.141488D-01
MO Center= -6.3D-01, 8.2D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.949636 9 N s 266 -12.608359 11 N s
295 11.081294 12 N s 15 6.798973 1 C px
237 -6.481741 10 C s 44 -5.645262 2 C px
296 5.607765 12 N px 39 -5.323784 2 C s
73 5.003379 3 C px 209 4.907136 9 N px
Vector 139 Occ=0.000000D+00 E= 3.152913D-01
MO Center= -3.3D-01, -5.1D-01, 8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.244246 1 C py 101 12.662387 4 C s
208 -12.019995 9 N s 160 -10.235870 6 C px
15 9.429121 1 C px 43 -9.295332 2 C s
296 8.544626 12 N px 74 8.349957 3 C py
295 8.275485 12 N s 353 8.175388 14 N s
Vector 140 Occ=0.000000D+00 E= 3.178415D-01
MO Center= 5.0D-01, -2.5D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.327935 11 N s 210 -8.081592 9 N py
161 -6.983727 6 C py 354 6.590614 14 N px
101 -5.873359 4 C s 45 4.964050 2 C py
324 4.656923 13 O s 73 -4.192783 3 C px
74 -4.211490 3 C py 16 -4.019051 1 C py
Vector 141 Occ=0.000000D+00 E= 3.216295D-01
MO Center= 9.5D-02, 2.5D-01, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.959107 9 N s 266 -9.976279 11 N s
44 9.909260 2 C px 15 -9.407742 1 C px
17 -8.932006 1 C pz 161 -7.226919 6 C py
45 -7.086413 2 C py 269 6.733694 11 N pz
295 6.733619 12 N s 160 6.635326 6 C px
Vector 142 Occ=0.000000D+00 E= 3.251961D-01
MO Center= 4.1D-01, 8.7D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.459365 11 N s 208 -19.247193 9 N s
211 -12.571626 9 N pz 101 -10.429285 4 C s
161 -9.435888 6 C py 269 -8.871702 11 N pz
268 -8.272254 11 N py 103 -6.051954 4 C py
14 -5.262979 1 C s 210 -5.288185 9 N py
Vector 143 Occ=0.000000D+00 E= 3.328152D-01
MO Center= 1.1D-01, 1.4D+00, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.419225 11 N s 237 -8.418194 10 C s
295 7.201806 12 N s 101 -6.824385 4 C s
211 -6.786705 9 N pz 16 -5.438217 1 C py
131 -4.193770 5 C px 240 -3.802693 10 C pz
160 3.640490 6 C px 17 3.580981 1 C pz
Vector 144 Occ=0.000000D+00 E= 3.356593D-01
MO Center= -5.6D-01, 1.1D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.478470 9 N py 237 -12.682314 10 C s
101 11.801986 4 C s 266 -11.034620 11 N s
160 -8.832918 6 C px 353 8.567340 14 N s
45 8.039757 2 C py 16 7.553227 1 C py
10 7.422681 1 C s 44 7.389425 2 C px
Vector 145 Occ=0.000000D+00 E= 3.395400D-01
MO Center= -4.8D-01, -7.3D-01, -6.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.833249 11 N s 74 6.778973 3 C py
295 -5.604023 12 N s 15 5.134624 1 C px
160 -4.867274 6 C px 353 -4.628525 14 N s
441 4.553315 19 O s 355 -4.326869 14 N py
103 -4.044662 4 C py 162 -3.917547 6 C pz
Vector 146 Occ=0.000000D+00 E= 3.473349D-01
MO Center= 5.9D-01, -1.9D-01, -2.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 41.022728 11 N s 16 -35.519627 1 C py
101 -35.494625 4 C s 160 14.913359 6 C px
14 -10.881314 1 C s 43 10.523837 2 C s
159 10.034286 6 C s 211 -10.041627 9 N pz
132 -9.289804 5 C py 237 8.112641 10 C s
Vector 147 Occ=0.000000D+00 E= 3.484345D-01
MO Center= 9.8D-02, -2.9D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.429992 10 C s 353 -9.635783 14 N s
15 8.830597 1 C px 208 8.825370 9 N s
16 -8.400884 1 C py 355 -7.533226 14 N py
441 7.549428 19 O s 44 -6.961253 2 C px
354 6.459503 14 N px 324 -5.198685 13 O s
Vector 148 Occ=0.000000D+00 E= 3.558991D-01
MO Center= 5.7D-01, -4.1D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.305158 6 C px 16 -12.292105 1 C py
208 7.244805 9 N s 101 -6.576082 4 C s
43 5.794852 2 C s 15 -5.699251 1 C px
103 -5.704647 4 C py 324 -5.555008 13 O s
355 5.322181 14 N py 131 -5.151797 5 C px
Vector 149 Occ=0.000000D+00 E= 3.608353D-01
MO Center= -1.2D+00, -5.7D-02, -5.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.728692 11 N s 44 15.997919 2 C px
208 -14.557964 9 N s 16 14.279986 1 C py
45 -12.122054 2 C py 353 12.058134 14 N s
15 -9.945067 1 C px 159 -9.946916 6 C s
74 6.692784 3 C py 211 -6.438633 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.629960D-01
MO Center= 2.7D-01, 8.3D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.014675 11 N s 208 -17.832902 9 N s
211 -13.535385 9 N pz 101 -12.143681 4 C s
295 12.033382 12 N s 160 -9.171851 6 C px
268 -9.194055 11 N py 45 -8.232251 2 C py
16 -7.891449 1 C py 103 -7.380952 4 C py
Vector 151 Occ=0.000000D+00 E= 3.693399D-01
MO Center= 1.4D-01, 2.7D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.708600 1 C py 237 -11.837766 10 C s
101 10.494449 4 C s 208 -10.360178 9 N s
160 -8.557158 6 C px 45 7.569207 2 C py
353 6.093118 14 N s 103 5.729411 4 C py
210 -5.730197 9 N py 412 -5.679102 18 O s
Vector 152 Occ=0.000000D+00 E= 3.710997D-01
MO Center= 1.3D-01, 3.2D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.372158 11 N s 16 -13.610062 1 C py
103 -13.429682 4 C py 161 -11.071191 6 C py
297 10.670288 12 N py 101 -10.417326 4 C s
295 9.385688 12 N s 538 -8.925557 23 O s
45 -7.495484 2 C py 74 5.634501 3 C py
Vector 153 Occ=0.000000D+00 E= 3.780389D-01
MO Center= -2.9D-01, -4.3D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 12.039522 2 C py 295 -11.912636 12 N s
103 11.688526 4 C py 16 11.310497 1 C py
208 -9.679508 9 N s 74 -7.672929 3 C py
44 -6.661985 2 C px 17 6.444018 1 C pz
355 -6.300121 14 N py 101 6.172881 4 C s
Vector 154 Occ=0.000000D+00 E= 3.838451D-01
MO Center= 9.2D-02, 9.2D-01, 6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 30.854123 1 C py 101 30.470441 4 C s
208 -26.409182 9 N s 266 -24.566955 11 N s
103 13.861193 4 C py 45 11.786415 2 C py
237 -10.857895 10 C s 72 10.668520 3 C s
14 9.882385 1 C s 44 9.448046 2 C px
Vector 155 Occ=0.000000D+00 E= 3.883910D-01
MO Center= 1.5D-01, 7.2D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 49.417168 11 N s 101 -39.101422 4 C s
16 -34.081072 1 C py 237 18.646251 10 C s
211 -17.026476 9 N pz 208 -15.332935 9 N s
132 -13.854267 5 C py 268 -13.272401 11 N py
44 -12.944746 2 C px 14 -12.620414 1 C s
Vector 156 Occ=0.000000D+00 E= 3.935772D-01
MO Center= -7.1D-01, -4.4D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.789585 1 C py 101 26.668048 4 C s
295 25.213849 12 N s 160 -19.577566 6 C px
43 -13.707015 2 C s 208 -12.453279 9 N s
353 12.436595 14 N s 567 -11.459432 24 O s
15 10.741403 1 C px 266 -10.489123 11 N s
Vector 157 Occ=0.000000D+00 E= 4.018904D-01
MO Center= 5.3D-01, 5.7D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.060888 1 C py 208 -21.923438 9 N s
353 -15.378947 14 N s 101 13.196219 4 C s
470 -11.076961 20 O s 160 -9.749505 6 C px
15 9.480245 1 C px 266 8.924386 11 N s
268 -8.411469 11 N py 17 7.679551 1 C pz
Vector 158 Occ=0.000000D+00 E= 4.092127D-01
MO Center= 5.2D-01, 7.5D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 25.806723 14 N s 208 -25.114996 9 N s
16 17.101988 1 C py 266 13.548513 11 N s
441 -10.734629 19 O s 44 10.469860 2 C px
101 10.420469 4 C s 17 10.300804 1 C pz
160 -10.226515 6 C px 211 -8.369316 9 N pz
Vector 159 Occ=0.000000D+00 E= 4.147218D-01
MO Center= -6.7D-01, 6.0D-01, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.855657 12 N s 44 18.184268 2 C px
160 17.136768 6 C px 15 -16.728617 1 C px
208 12.803956 9 N s 296 -12.105140 12 N px
567 -11.291102 24 O s 101 -9.896757 4 C s
45 -9.555285 2 C py 237 9.373476 10 C s
Vector 160 Occ=0.000000D+00 E= 4.174447D-01
MO Center= 5.9D-01, 1.9D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.980258 9 N s 353 24.050814 14 N s
16 -17.585106 1 C py 101 -12.711686 4 C s
237 12.280087 10 C s 295 11.166489 12 N s
266 -11.101310 11 N s 269 9.482842 11 N pz
412 -9.355350 18 O s 161 -7.715733 6 C py
Vector 161 Occ=0.000000D+00 E= 4.273911D-01
MO Center= -3.2D-01, 1.7D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.193850 11 N s 101 -14.799991 4 C s
16 -13.167200 1 C py 211 -12.250750 9 N pz
353 -11.451461 14 N s 295 10.555223 12 N s
160 10.188611 6 C px 210 9.633275 9 N py
567 -9.017153 24 O s 17 8.255245 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.384279D-01
MO Center= -4.0D-01, -1.4D-02, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.036992 6 C px 266 -9.398044 11 N s
15 -8.829472 1 C px 44 8.688031 2 C px
237 8.309894 10 C s 17 7.429095 1 C pz
162 -6.902607 6 C pz 68 -5.673753 3 C s
356 5.057962 14 N pz 45 -4.860447 2 C py
Vector 163 Occ=0.000000D+00 E= 4.449343D-01
MO Center= 6.0D-02, -1.0D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.840174 11 N s 101 -13.472617 4 C s
16 -12.955207 1 C py 499 -9.319965 21 O s
74 -8.962642 3 C py 470 8.898045 20 O s
39 7.621999 2 C s 155 7.512015 6 C s
132 -6.681437 5 C py 126 -6.386195 5 C s
Vector 164 Occ=0.000000D+00 E= 4.480662D-01
MO Center= -1.2D-02, 1.7D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.458194 11 N s 470 -16.035056 20 O s
44 -14.259930 2 C px 101 -12.024690 4 C s
160 -10.384733 6 C px 15 9.248264 1 C px
17 -8.897850 1 C pz 46 8.909693 2 C pz
74 -8.507769 3 C py 353 7.193673 14 N s
Vector 165 Occ=0.000000D+00 E= 4.595047D-01
MO Center= -2.0D-01, -5.0D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.517358 1 C py 101 14.393737 4 C s
208 -13.591614 9 N s 441 8.676949 19 O s
237 -6.541697 10 C s 538 -6.266207 23 O s
72 5.155978 3 C s 355 -5.032298 14 N py
324 -4.997238 13 O s 74 4.742893 3 C py
Vector 166 Occ=0.000000D+00 E= 4.643423D-01
MO Center= 1.6D-01, -7.1D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.992960 12 N s 266 12.927366 11 N s
441 -10.821780 19 O s 353 10.725658 14 N s
237 -9.060069 10 C s 10 -8.729522 1 C s
499 -8.572776 21 O s 538 -7.868829 23 O s
68 -7.274960 3 C s 412 7.107232 18 O s
Vector 167 Occ=0.000000D+00 E= 4.669278D-01
MO Center= -1.1D+00, -1.5D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 15.057833 23 O s 295 -12.519244 12 N s
45 7.916795 2 C py 567 -7.832727 24 O s
44 -7.744220 2 C px 208 -7.780498 9 N s
160 -7.412882 6 C px 297 -7.375642 12 N py
298 -6.813751 12 N pz 15 6.588132 1 C px
Vector 168 Occ=0.000000D+00 E= 4.763483D-01
MO Center= -5.7D-02, 2.6D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.510093 9 N py 538 13.364756 23 O s
353 11.105132 14 N s 16 9.240404 1 C py
160 -8.740337 6 C px 101 8.603987 4 C s
268 -8.150630 11 N py 297 -8.011535 12 N py
295 -7.767810 12 N s 211 -7.316742 9 N pz
Vector 169 Occ=0.000000D+00 E= 4.782722D-01
MO Center= -2.7D-01, -7.0D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.957508 19 O s 567 -12.858066 24 O s
295 12.564357 12 N s 44 10.726874 2 C px
68 -8.440807 3 C s 353 -8.371956 14 N s
297 -8.024707 12 N py 16 7.319191 1 C py
412 -7.125341 18 O s 538 7.108059 23 O s
Vector 170 Occ=0.000000D+00 E= 4.826141D-01
MO Center= 4.5D-01, -1.8D-01, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.153420 11 N s 412 -16.045449 18 O s
160 -13.100205 6 C px 441 11.177751 19 O s
470 -11.163931 20 O s 208 -11.101071 9 N s
15 10.251065 1 C px 353 9.823348 14 N s
355 -9.629714 14 N py 567 9.245855 24 O s
Vector 171 Occ=0.000000D+00 E= 4.939965D-01
MO Center= -3.5D-01, 5.0D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.179730 11 N s 16 -23.138772 1 C py
101 -21.743078 4 C s 499 -16.718355 21 O s
268 11.688500 11 N py 470 10.141196 20 O s
210 -9.334462 9 N py 237 9.212162 10 C s
538 9.205500 23 O s 567 -9.016419 24 O s
Vector 172 Occ=0.000000D+00 E= 5.014878D-01
MO Center= -4.1D-01, 2.4D-01, 1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 12.335881 24 O s 499 -10.901421 21 O s
295 -9.440754 12 N s 266 8.926837 11 N s
237 8.645178 10 C s 101 -8.559332 4 C s
16 -8.203564 1 C py 44 -7.876924 2 C px
470 7.832503 20 O s 10 6.765367 1 C s
center of mass
--------------
x = -0.06442472 y = -0.02955470 z = 0.03081172
moments of inertia (a.u.)
------------------
4069.678067442357 -147.010340335969 566.386783761227
-147.010340335969 3679.755389351774 -531.356408790961
566.386783761227 -531.356408790961 6150.822929425239
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.208154 4.916360 4.916360 -10.040874
1 0 1 0 -2.198635 1.678924 1.678924 -5.556482
1 0 0 1 -1.567055 -0.313718 -0.313718 -0.939619
2 2 0 0 -88.902666 -774.777037 -774.777037 1460.651408
2 1 1 0 -5.115446 -35.596546 -35.596546 66.077645
2 1 0 1 0.835584 142.617397 142.617397 -284.399210
2 0 2 0 -67.765048 -900.805434 -900.805434 1733.845819
2 0 1 1 -3.844239 -129.356683 -129.356683 254.869126
2 0 0 2 -79.398934 -246.304027 -246.304027 413.209120
Line search:
step= 1.00 grad=-5.3D-06 hess= 9.0D-07 energy= -1015.931762 mode=accept
new step= 1.00 predicted energy= -1015.931762
--------
Step 26
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07461979 0.06451290 -0.17675406
2 C 6.0000 -1.27592042 -0.59676814 0.12049485
3 C 6.0000 -1.41674623 -1.96965973 0.05079998
4 C 6.0000 -0.31747028 -2.75456033 -0.28321712
5 C 6.0000 0.89542980 -2.14451250 -0.58353955
6 C 6.0000 0.98630033 -0.76399810 -0.55367171
7 H 1.0000 -2.36955358 -2.42726820 0.26483608
8 H 1.0000 1.77076195 -2.72134458 -0.84562183
9 N 7.0000 0.07544937 1.46755062 -0.10282218
10 C 6.0000 -0.40999270 2.39418032 -1.11871224
11 N 7.0000 0.47499320 1.99167475 1.11347426
12 N 7.0000 -2.48536688 0.15967422 0.52440492
13 O 8.0000 -0.49717592 -4.09599680 -0.30652735
14 N 7.0000 2.29124813 -0.19083258 -0.95260428
15 H 1.0000 -1.28885410 2.93257685 -0.76808516
16 H 1.0000 -0.65424503 1.80688594 -1.99884111
17 H 1.0000 0.37293441 3.10295551 -1.37491413
18 O 8.0000 3.28912627 -0.80349381 -0.60481660
19 O 8.0000 2.27895145 0.82562767 -1.62949335
20 O 8.0000 0.82506279 1.18845978 1.97034327
21 O 8.0000 0.46263596 3.20719720 1.20826247
22 H 1.0000 0.32300163 -4.54919423 -0.52830770
23 O 8.0000 -2.33270655 1.17934580 1.17596005
24 O 8.0000 -3.56134381 -0.30821617 0.17928886
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3097019462
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.0408743097 -5.5564821177 -0.9396191551
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931761532319
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.141011 0.121912 -0.334017 0.000090 0.000055 -0.000276
2 C -2.411140 -1.127728 0.227702 -0.000139 -0.000064 0.000232
3 C -2.677262 -3.722117 0.095998 0.000038 -0.000029 -0.000080
4 C -0.599932 -5.205364 -0.535203 -0.000005 0.000109 0.000003
5 C 1.692117 -4.052541 -1.102730 -0.000062 -0.000157 0.000223
6 C 1.863837 -1.443747 -1.046288 -0.000063 0.000043 -0.000001
7 H -4.477807 -4.586872 0.500468 0.000027 0.000029 0.000047
8 H 3.346255 -5.142596 -1.597994 -0.000001 0.000011 -0.000086
9 N 0.142579 2.773269 -0.194306 0.000098 0.000069 -0.000019
10 C -0.774774 4.524345 -2.114060 -0.000233 -0.000301 0.000014
11 N 0.897607 3.763720 2.104161 -0.000219 0.000151 -0.000018
12 N -4.696662 0.301741 0.990982 0.000063 0.000235 -0.000005
13 O -0.939526 -7.740312 -0.579253 -0.000122 -0.000007 0.000050
14 N 4.329831 -0.360621 -1.800161 0.000111 -0.000208 0.000060
15 H -2.435581 5.541767 -1.451470 0.000186 0.000148 0.000063
16 H -1.236344 3.414519 -3.777262 0.000029 0.000047 -0.000020
17 H 0.704744 5.863736 -2.598211 -0.000012 0.000003 -0.000089
18 O 6.215547 -1.518383 -1.142938 -0.000102 0.000086 -0.000101
19 O 4.306594 1.560210 -3.079296 0.000091 0.000200 -0.000038
20 O 1.559143 2.245863 3.723409 0.000037 -0.000200 0.000201
21 O 0.874255 6.060724 2.283285 0.000012 0.000076 -0.000023
22 H 0.610385 -8.596731 -0.998357 0.000151 -0.000072 -0.000058
23 O -4.408176 2.228640 2.222242 -0.000038 -0.000269 -0.000039
24 O -6.729964 -0.582444 0.338807 0.000063 0.000047 -0.000042
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 58.03 |
----------------------------------------
| WALL | 0.04 | 65.37 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 26 -1015.93176153 -4.4D-06 0.00028 0.00006 0.00520 0.02647 9535.5
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40313 0.00005
2 Stretch 1 6 1.39787 -0.00001
3 Stretch 1 9 1.41298 -0.00001
4 Stretch 2 3 1.38185 0.00001
5 Stretch 2 12 1.48260 -0.00009
6 Stretch 3 4 1.39142 -0.00001
7 Stretch 3 7 1.07845 -0.00003
8 Stretch 4 5 1.39050 -0.00005
9 Stretch 4 13 1.35362 0.00007
10 Stretch 5 6 1.38382 0.00010
11 Stretch 5 8 1.08057 0.00001
12 Stretch 6 14 1.48005 0.00014
13 Stretch 9 10 1.45819 -0.00003
14 Stretch 9 11 1.38337 0.00010
15 Stretch 10 15 1.08867 -0.00006
16 Stretch 10 16 1.08591 -0.00002
17 Stretch 10 17 1.08673 0.00001
18 Stretch 11 20 1.22553 0.00028
19 Stretch 11 21 1.21928 0.00007
20 Stretch 12 23 1.21966 -0.00025
21 Stretch 12 24 1.22301 -0.00006
22 Stretch 13 22 0.96295 0.00017
23 Stretch 14 18 1.22150 -0.00015
24 Stretch 14 19 1.22128 0.00019
25 Bend 1 2 3 123.01103 0.00000
26 Bend 1 2 12 121.04257 -0.00004
27 Bend 1 6 5 123.17914 -0.00003
28 Bend 1 6 14 120.81799 0.00002
29 Bend 1 9 10 123.99942 -0.00004
30 Bend 1 9 11 116.92915 0.00002
31 Bend 2 1 6 115.31374 -0.00002
32 Bend 2 1 9 123.21767 -0.00002
33 Bend 2 3 4 119.47451 0.00002
34 Bend 2 3 7 120.10562 -0.00002
35 Bend 2 12 23 118.03336 0.00000
36 Bend 2 12 24 116.46280 -0.00001
37 Bend 3 2 12 115.94507 0.00003
38 Bend 3 4 5 119.57066 0.00001
39 Bend 3 4 13 117.27569 0.00002
40 Bend 4 3 7 120.41637 0.00000
41 Bend 4 5 6 119.35998 0.00002
42 Bend 4 5 8 121.65383 0.00000
43 Bend 4 13 22 110.93386 -0.00001
44 Bend 5 4 13 123.15196 -0.00004
45 Bend 5 6 14 116.00272 0.00002
46 Bend 6 1 9 121.46830 0.00003
47 Bend 6 5 8 118.98540 -0.00002
48 Bend 6 14 18 116.69858 0.00000
49 Bend 6 14 19 117.56971 0.00006
50 Bend 9 10 15 111.01641 0.00000
51 Bend 9 10 16 107.20894 0.00004
52 Bend 9 10 17 109.80750 0.00002
53 Bend 9 11 20 116.67467 0.00000
54 Bend 9 11 21 116.30397 -0.00001
55 Bend 10 9 11 117.89969 0.00002
56 Bend 15 10 16 110.29912 0.00004
57 Bend 15 10 17 109.57143 -0.00005
58 Bend 16 10 17 108.88715 -0.00005
59 Bend 18 14 19 125.69553 -0.00006
60 Bend 20 11 21 127.00779 0.00002
61 Bend 23 12 24 125.50046 0.00000
62 Torsion 1 2 3 4 2.27160 0.00001
63 Torsion 1 2 3 7 -178.40557 -0.00001
64 Torsion 1 2 12 23 -33.53716 -0.00007
65 Torsion 1 2 12 24 147.09423 -0.00004
66 Torsion 1 6 5 4 2.87502 0.00001
67 Torsion 1 6 5 8 -177.44337 -0.00002
68 Torsion 1 6 14 18 142.70181 0.00003
69 Torsion 1 6 14 19 -39.36016 0.00005
70 Torsion 1 9 10 15 106.64191 0.00008
71 Torsion 1 9 10 16 -13.89241 0.00001
72 Torsion 1 9 10 17 -132.03963 0.00002
73 Torsion 1 9 11 20 8.85491 -0.00001
74 Torsion 1 9 11 21 -172.39016 0.00000
75 Torsion 2 1 6 5 -2.62411 0.00000
76 Torsion 2 1 6 14 177.22593 -0.00001
77 Torsion 2 1 9 10 -77.99369 -0.00003
78 Torsion 2 1 9 11 89.34481 -0.00005
79 Torsion 2 3 4 5 -2.03892 -0.00001
80 Torsion 2 3 4 13 178.41970 0.00000
81 Torsion 3 2 1 6 0.01778 0.00000
82 Torsion 3 2 1 9 -179.79116 0.00000
83 Torsion 3 2 12 23 146.87070 -0.00005
84 Torsion 3 2 12 24 -32.49790 -0.00003
85 Torsion 3 4 5 6 -0.42705 0.00000
86 Torsion 3 4 5 8 179.90012 0.00002
87 Torsion 3 4 13 22 -178.74488 -0.00001
88 Torsion 4 3 2 12 -178.14513 0.00000
89 Torsion 4 5 6 14 -176.98170 0.00001
90 Torsion 5 4 3 7 178.64039 0.00001
91 Torsion 5 4 13 22 1.73156 -0.00001
92 Torsion 5 6 1 9 177.18848 0.00000
93 Torsion 5 6 14 18 -37.43784 0.00002
94 Torsion 5 6 14 19 140.50020 0.00004
95 Torsion 6 1 2 12 -179.54486 0.00001
96 Torsion 6 1 9 10 102.20881 -0.00003
97 Torsion 6 1 9 11 -90.45269 -0.00005
98 Torsion 6 5 4 13 179.08607 -0.00001
99 Torsion 7 3 2 12 1.17771 -0.00002
100 Torsion 7 3 4 13 -0.90099 0.00001
101 Torsion 8 5 4 13 -0.58676 0.00002
102 Torsion 8 5 6 14 2.69992 -0.00002
103 Torsion 9 1 2 12 0.64621 0.00001
104 Torsion 9 1 6 14 -2.96147 -0.00001
105 Torsion 10 9 11 20 176.98924 -0.00003
106 Torsion 10 9 11 21 -4.25583 -0.00002
107 Torsion 11 9 10 15 -60.58297 0.00009
108 Torsion 11 9 10 16 178.88271 0.00002
109 Torsion 11 9 10 17 60.73549 0.00004
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.32341E-07
Largest S eigenvalue : 5.95659E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.32D-07 5.33D-07 5.54D-07 2.06D-06 4.24D-06 5.96D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 9221.3
Time prior to 1st pass: 9221.3
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9316988043 -2.44D+03 7.65D-05 4.04D-04 9246.6
d= 0,ls=0.0,diis 2 -1015.9317652071 -6.64D-05 7.29D-06 4.71D-06 9268.2
d= 0,ls=0.0,diis 3 -1015.9317650512 1.56D-07 4.87D-06 1.12D-05 9289.9
Total DFT energy = -1015.931765051181
One electron energy = -4216.787107946928
Coulomb energy = 1904.410948661248
Exchange-Corr. energy = -127.865735281724
Nuclear repulsion energy = 1424.310129516223
Numeric. integr. density = 131.999988267095
Total iterative time = 68.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023639D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452889 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273959D+00
MO Center= 1.9D+00, -2.4D-02, -8.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.365772 14 N s 433 0.250026 19 O s
404 0.248690 18 O s 349 0.162358 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273323D+00
MO Center= -2.1D+00, 2.6D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.365769 12 N s 530 0.251551 23 O s
559 0.247211 24 O s 291 0.159989 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262312D+00
MO Center= 4.9D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400982 11 N s 491 0.250369 21 O s
462 0.239277 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129995D+00
MO Center= -3.4D-01, -3.9D+00, -3.3D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505022 13 O s 320 0.349343 13 O s
312 -0.171460 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101495D+00
MO Center= 2.5D+00, -6.1D-02, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.352751 18 O s 433 -0.352252 19 O s
408 0.242777 18 O s 437 -0.242402 19 O s
347 -0.158701 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100579D+00
MO Center= -2.6D+00, 3.2D-01, 5.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353406 24 O s 530 -0.350231 23 O s
534 -0.245729 23 O s 563 0.244825 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080616D+00
MO Center= 5.7D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350444 21 O s 462 -0.347583 20 O s
466 -0.256804 20 O s 495 0.253706 21 O s
260 0.202900 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015820D+00
MO Center= 9.2D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401586 9 N s 204 0.244053 9 N s
6 0.179156 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415266D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220134 6 C s 35 0.214282 2 C s
122 0.184422 5 C s 64 0.180242 3 C s
200 -0.155940 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768570D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262249 2 C s 151 -0.256685 6 C s
64 0.163782 3 C s 353 0.162955 14 N s
295 -0.162019 12 N s 122 -0.157076 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349600D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278779 4 C s 6 -0.179378 1 C s
64 0.171717 3 C s 122 0.171173 5 C s
Vector 30 Occ=2.000000D+00 E=-7.737282D-01
MO Center= 1.4D-03, 1.0D+00, -4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.195381 11 N s 229 -0.193005 10 C s
6 -0.176399 1 C s
Vector 31 Occ=2.000000D+00 E=-7.704427D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.312652 10 C s 6 -0.189368 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563909D-01
MO Center= 3.7D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281212 5 C s 64 -0.260950 3 C s
345 -0.160361 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990643D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.218098 4 C s 318 0.157376 13 O py
Vector 34 Occ=2.000000D+00 E=-6.491881D-01
MO Center= -2.3D-01, -6.2D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.143836 1 C py 287 -0.143807 12 N s
151 -0.136828 6 C s
Vector 35 Occ=2.000000D+00 E=-6.393482D-01
MO Center= 1.9D-01, -2.6D-01, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219597 14 N s 408 -0.171314 18 O s
404 -0.166501 18 O s 437 -0.165858 19 O s
433 -0.160541 19 O s
Vector 36 Occ=2.000000D+00 E=-6.185391D-01
MO Center= 3.6D-02, -9.3D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.155102 19 O s
Vector 37 Occ=2.000000D+00 E=-5.974035D-01
MO Center= -3.7D-01, -3.7D-01, -7.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.212677 9 N s 534 -0.171938 23 O s
266 -0.157238 11 N s
Vector 38 Occ=2.000000D+00 E=-5.866766D-01
MO Center= 5.6D-01, 1.4D+00, 1.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.298619 9 N s 466 -0.257601 20 O s
462 -0.237635 20 O s 258 0.233047 11 N s
495 -0.227710 21 O s 491 -0.204406 21 O s
266 -0.190808 11 N s 262 0.155734 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802812D-01
MO Center= 6.5D-02, -3.0D-03, -1.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.211517 9 N s 353 0.157426 14 N s
290 0.150829 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731474D-01
MO Center= -6.8D-01, -3.2D-01, 2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.196322 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.666480D-01
MO Center= 1.3D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271216 11 N px 255 0.178808 11 N px
263 0.165210 11 N px
Vector 42 Occ=2.000000D+00 E=-5.640156D-01
MO Center= 1.6D+00, -1.3D-01, -6.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241342 14 N pz 435 0.164918 19 O py
344 0.158818 14 N pz 437 0.159026 19 O s
408 -0.157102 18 O s
Vector 43 Occ=2.000000D+00 E=-5.582732D-01
MO Center= -1.9D+00, -6.7D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238830 24 O s 559 0.201187 24 O s
288 0.177959 12 N px 560 -0.172699 24 O px
Vector 44 Occ=2.000000D+00 E=-5.548005D-01
MO Center= -5.5D-02, 1.6D+00, 2.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178170 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492917D-01
MO Center= 9.9D-01, -7.5D-02, -4.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202627 14 N py 437 -0.191622 19 O s
408 0.165109 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311255D-01
MO Center= 5.2D-02, -3.8D-01, 5.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.155815 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158675D-01
MO Center= -2.5D-01, 5.9D-01, 6.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.170326 20 O s 495 -0.166723 21 O s
260 0.156930 11 N py
Vector 48 Occ=2.000000D+00 E=-4.871150D-01
MO Center= -5.8D-01, -3.9D-01, -2.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155598 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804286D-01
MO Center= -3.2D-01, -2.5D+00, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.230605 13 O pz 101 -0.217061 4 C s
16 -0.207413 1 C py 96 0.199632 4 C pz
323 0.200513 13 O pz 266 0.189350 11 N s
315 0.157110 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720206D-01
MO Center= -4.2D-02, -9.3D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.136447 10 C px 65 0.135609 3 C px
186 0.130513 8 H s
Vector 51 Occ=2.000000D+00 E=-4.575531D-01
MO Center= -3.6D-01, 1.1D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.194284 10 C px 370 -0.170438 15 H s
Vector 52 Occ=2.000000D+00 E=-4.446247D-01
MO Center= -2.5D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222425 10 C py 380 -0.209917 16 H s
266 0.177172 11 N s 390 0.162351 17 H s
227 0.159247 10 C py 235 0.150992 10 C py
Vector 53 Occ=2.000000D+00 E=-4.361250D-01
MO Center= -4.1D-01, -3.2D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255272 13 O px 320 -0.221191 13 O s
321 0.200479 13 O px 313 0.178871 13 O px
94 -0.168975 4 C px 98 -0.161322 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148107D-01
MO Center= -2.1D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.258841 11 N s 319 -0.224705 13 O pz
101 -0.209866 4 C s 323 -0.200156 13 O pz
16 -0.188768 1 C py 9 0.159873 1 C pz
154 0.154368 6 C pz 315 -0.153448 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612488D-01
MO Center= -2.9D-02, -6.1D-01, -2.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.189466 18 O py 561 0.181187 24 O py
410 0.172071 18 O py 565 0.165031 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568225D-01
MO Center= 2.2D+00, 1.8D-01, -1.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.316133 1 C py 436 0.249548 19 O pz
101 0.237862 4 C s 440 0.230301 19 O pz
407 -0.220205 18 O pz 160 -0.207368 6 C px
411 -0.196028 18 O pz 155 -0.172767 6 C s
432 0.172234 19 O pz 208 -0.153643 9 N s
Vector 57 Occ=2.000000D+00 E=-3.557566D-01
MO Center= -2.0D+00, 5.3D-01, 5.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.224991 23 O pz 531 -0.215960 23 O px
537 0.209622 23 O pz 535 -0.202578 23 O px
562 -0.161184 24 O pz 529 0.155918 23 O pz
39 0.151851 2 C s 527 -0.151424 23 O px
Vector 58 Occ=2.000000D+00 E=-3.527899D-01
MO Center= -1.1D+00, 3.6D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.213931 12 N s 44 0.205059 2 C px
16 0.202818 1 C py 562 0.189684 24 O pz
434 0.185940 19 O px 566 0.176114 24 O pz
438 0.172233 19 O px 45 -0.166094 2 C py
101 0.164310 4 C s 353 0.164963 14 N s
Vector 59 Occ=2.000000D+00 E=-3.502059D-01
MO Center= 7.5D-01, 2.4D-01, -5.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.224659 19 O px 438 0.209620 19 O px
160 -0.166407 6 C px 430 0.157337 19 O px
407 -0.151809 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.444408D-01
MO Center= 4.6D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.402417 9 N s 494 0.280775 21 O pz
498 0.255429 21 O pz 16 -0.225951 1 C py
465 0.211351 20 O pz 490 0.196884 21 O pz
101 -0.190116 4 C s 469 0.182973 20 O pz
461 0.151554 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362542D-01
MO Center= -2.1D-01, -6.3D-02, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.209666 24 O py 565 0.189517 24 O py
406 -0.183271 18 O py 531 0.168025 23 O px
410 -0.162775 18 O py 434 0.157760 19 O px
535 0.157194 23 O px
Vector 62 Occ=2.000000D+00 E=-3.277742D-01
MO Center= 4.0D-01, 2.1D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.283764 20 O px 492 -0.283404 21 O px
467 0.257354 20 O px 496 -0.256501 21 O px
459 0.195322 20 O px 488 -0.195006 21 O px
101 -0.167313 4 C s 208 0.161703 9 N s
16 -0.150779 1 C py
Vector 63 Occ=2.000000D+00 E=-3.201142D-01
MO Center= -7.1D-02, -6.4D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.160624 11 N s 38 -0.154401 2 C pz
434 -0.153531 19 O px 125 0.150822 5 C pz
Vector 64 Occ=2.000000D+00 E=-3.178159D-01
MO Center= 3.6D-01, 7.6D-01, 9.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.238839 20 O py 468 0.212929 20 O py
494 -0.209198 21 O pz 10 0.198680 1 C s
266 -0.196703 11 N s 498 -0.196612 21 O pz
460 0.167711 20 O py 469 0.161226 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.975480D-01
MO Center= 9.2D-02, 1.2D+00, 3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.310720 9 N px 205 0.304590 9 N px
197 0.209236 9 N px 11 -0.164375 1 C px
209 0.150693 9 N px
Vector 66 Occ=2.000000D+00 E=-2.918945D-01
MO Center= 3.0D-02, -3.6D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.176415 1 C pz 319 0.168903 13 O pz
323 0.161971 13 O pz 494 -0.161563 21 O pz
498 -0.154604 21 O pz 464 0.151900 20 O py
Vector 67 Occ=0.000000D+00 E=-1.325350D-01
MO Center= -5.4D-01, -5.5D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.266941 1 C py 101 0.204018 4 C s
294 -0.198612 12 N pz 129 -0.191725 5 C pz
71 0.186254 3 C pz 266 -0.186981 11 N s
290 -0.176381 12 N pz 133 -0.168300 5 C pz
162 0.164661 6 C pz 537 0.160846 23 O pz
Vector 68 Occ=0.000000D+00 E=-1.253676D-01
MO Center= 3.5D-01, -6.6D-02, -3.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.249337 1 C py 13 0.227704 1 C pz
101 0.227541 4 C s 352 -0.228221 14 N pz
348 -0.198507 14 N pz 266 -0.193744 11 N s
294 -0.185463 12 N pz 411 0.178418 18 O pz
44 0.171142 2 C px 210 0.168122 9 N py
Vector 69 Occ=0.000000D+00 E=-6.537693D-02
MO Center= 4.8D-01, 1.5D+00, 9.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.472138 14 N s 263 0.401411 11 N px
259 0.338682 11 N px 496 -0.244435 21 O px
160 -0.238669 6 C px 467 -0.237782 20 O px
255 0.226876 11 N px 492 -0.208680 21 O px
463 -0.196676 20 O px 392 -0.193633 17 H s
Vector 70 Occ=0.000000D+00 E=-6.098120D-02
MO Center= 7.7D-02, -7.2D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.394199 1 C py 100 -0.347735 4 C pz
17 -0.333047 1 C pz 160 -0.293266 6 C px
208 -0.270476 9 N s 266 0.252416 11 N s
96 -0.242017 4 C pz 13 -0.237672 1 C pz
101 0.229935 4 C s 162 0.214893 6 C pz
Vector 71 Occ=0.000000D+00 E=-5.588646D-02
MO Center= -4.0D-01, -7.9D-01, -1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.503266 6 C pz 133 -0.447392 5 C pz
42 -0.331864 2 C pz 46 -0.302758 2 C pz
158 0.283708 6 C pz 353 0.278325 14 N s
129 -0.257992 5 C pz 75 0.237634 3 C pz
38 -0.215623 2 C pz 71 0.212751 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.064354D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.222414 8 H s 518 1.072442 22 H s
131 -0.877065 5 C px 101 -0.678284 4 C s
517 0.626608 22 H s 160 0.551565 6 C px
103 0.506064 4 C py 295 -0.489051 12 N s
44 -0.461459 2 C px 97 -0.423830 4 C s
Vector 73 Occ=0.000000D+00 E=-1.226249D-02
MO Center= -9.1D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.222925 10 C s 382 -2.201644 16 H s
208 -1.326965 9 N s 178 -1.270721 7 H s
233 1.114946 10 C s 73 -1.016624 3 C px
353 0.949232 14 N s 160 -0.846369 6 C px
44 0.838718 2 C px 392 -0.720984 17 H s
Vector 74 Occ=0.000000D+00 E= 2.430308D-03
MO Center= 5.9D-01, -1.9D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.506167 8 H s 131 -2.776576 5 C px
178 -2.568227 7 H s 73 -2.489625 3 C px
16 -2.298123 1 C py 101 -1.869101 4 C s
237 -1.677032 10 C s 208 1.630591 9 N s
15 -1.615866 1 C px 160 1.441636 6 C px
Vector 75 Occ=0.000000D+00 E= 5.687036D-03
MO Center= -2.3D+00, -1.9D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.977428 7 H s 73 2.792118 3 C px
72 -1.521335 3 C s 44 -1.483064 2 C px
15 1.442530 1 C px 101 -1.194760 4 C s
382 -1.114739 16 H s 353 1.070308 14 N s
131 1.044950 5 C px 160 -1.008692 6 C px
Vector 76 Occ=0.000000D+00 E= 1.101078D-02
MO Center= 3.0D-01, 3.1D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.798404 10 C s 188 3.358373 8 H s
160 2.755174 6 C px 131 -2.711619 5 C px
353 -1.695606 14 N s 372 -1.466428 15 H s
392 -1.439446 17 H s 103 -1.373474 4 C py
518 -1.369035 22 H s 15 -1.357509 1 C px
Vector 77 Occ=0.000000D+00 E= 2.720698D-02
MO Center= 2.1D-01, 7.4D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.126996 16 H s 295 2.632987 12 N s
208 -2.082013 9 N s 17 2.051663 1 C pz
392 -1.845181 17 H s 160 -1.508355 6 C px
46 -1.497152 2 C pz 211 -1.373176 9 N pz
269 -1.351417 11 N pz 372 -1.263132 15 H s
Vector 78 Occ=0.000000D+00 E= 3.321574D-02
MO Center= -3.1D-01, 4.4D-01, -9.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.250789 2 C px 160 2.928303 6 C px
295 2.744274 12 N s 392 2.505873 17 H s
353 -2.180758 14 N s 45 -1.952271 2 C py
372 -1.809181 15 H s 178 1.569876 7 H s
188 -1.543891 8 H s 103 -1.083272 4 C py
Vector 79 Occ=0.000000D+00 E= 3.783712D-02
MO Center= -6.2D-01, 2.6D-02, -5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.445961 15 H s 162 1.796246 6 C pz
16 1.685028 1 C py 133 -1.504179 5 C pz
382 -1.423966 16 H s 101 1.408360 4 C s
392 -1.229518 17 H s 295 -1.189609 12 N s
46 1.111385 2 C pz 45 1.079216 2 C py
Vector 80 Occ=0.000000D+00 E= 4.984571D-02
MO Center= -3.9D-01, 6.4D-02, -6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.139780 10 C s 103 3.699559 4 C py
44 -3.193681 2 C px 101 -2.833687 4 C s
132 -2.761419 5 C py 16 -2.449684 1 C py
188 -2.179055 8 H s 15 2.158823 1 C px
518 2.056443 22 H s 372 -1.989654 15 H s
Vector 81 Occ=0.000000D+00 E= 5.655494D-02
MO Center= 4.0D-01, -2.5D+00, -9.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.372850 6 C px 15 -2.613030 1 C px
132 2.616246 5 C py 518 2.430954 22 H s
103 2.323589 4 C py 372 2.227867 15 H s
44 2.108080 2 C px 392 -2.089474 17 H s
208 1.988694 9 N s 324 1.839465 13 O s
Vector 82 Occ=0.000000D+00 E= 6.040084D-02
MO Center= 2.7D-01, -5.8D-01, -8.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.986408 6 C px 16 -3.259342 1 C py
188 -3.244843 8 H s 237 3.205078 10 C s
353 -3.182292 14 N s 208 2.947922 9 N s
392 -2.484791 17 H s 15 -2.383077 1 C px
178 -2.198449 7 H s 43 2.079470 2 C s
Vector 83 Occ=0.000000D+00 E= 6.780157D-02
MO Center= -8.8D-01, -1.3D+00, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 3.699758 12 N s 266 3.628694 11 N s
16 -3.556578 1 C py 237 3.511913 10 C s
101 -3.135419 4 C s 44 3.064277 2 C px
103 -2.984464 4 C py 162 -2.538696 6 C pz
46 -2.518034 2 C pz 45 -2.485090 2 C py
Vector 84 Occ=0.000000D+00 E= 7.050671D-02
MO Center= -6.3D-02, -7.3D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.725434 1 C py 295 -2.937037 12 N s
372 -2.068224 15 H s 46 1.999191 2 C pz
353 1.898029 14 N s 101 1.873515 4 C s
162 1.840953 6 C pz 103 1.815055 4 C py
75 -1.609937 3 C pz 266 1.560048 11 N s
Vector 85 Occ=0.000000D+00 E= 7.472632D-02
MO Center= 7.8D-02, -1.2D+00, -7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.791296 5 C py 188 3.161728 8 H s
295 -2.976110 12 N s 44 -2.457234 2 C px
16 2.405296 1 C py 266 -2.356029 11 N s
392 2.361427 17 H s 101 2.283817 4 C s
382 -2.265162 16 H s 161 -2.238830 6 C py
Vector 86 Occ=0.000000D+00 E= 8.196883D-02
MO Center= -6.3D-02, 3.0D-02, -4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.828349 1 C py 160 -4.560481 6 C px
208 -3.466829 9 N s 101 3.263027 4 C s
73 -2.392204 3 C px 178 -2.300555 7 H s
132 2.247281 5 C py 103 2.148241 4 C py
382 2.092874 16 H s 353 1.823003 14 N s
Vector 87 Occ=0.000000D+00 E= 8.746475D-02
MO Center= 2.4D-03, -9.8D-01, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.704638 10 C s 16 -5.159423 1 C py
101 -4.213735 4 C s 208 -3.367974 9 N s
104 2.588414 4 C pz 266 2.435136 11 N s
239 -2.037624 10 C py 17 1.798245 1 C pz
178 -1.713428 7 H s 269 -1.701682 11 N pz
Vector 88 Occ=0.000000D+00 E= 8.972137D-02
MO Center= -8.8D-01, -1.1D+00, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.115242 14 N s 295 -4.589149 12 N s
237 3.904477 10 C s 160 -3.212121 6 C px
162 3.172042 6 C pz 131 3.116549 5 C px
567 3.070751 24 O s 208 -2.557588 9 N s
102 -2.522306 4 C px 133 -2.424188 5 C pz
Vector 89 Occ=0.000000D+00 E= 9.411391D-02
MO Center= 3.0D-01, -9.6D-01, -6.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.286750 1 C py 101 7.432852 4 C s
208 -6.667459 9 N s 266 -6.647245 11 N s
188 -6.448437 8 H s 353 -6.323158 14 N s
103 6.060525 4 C py 131 4.890989 5 C px
44 4.843953 2 C px 382 -3.611496 16 H s
Vector 90 Occ=0.000000D+00 E= 9.799572D-02
MO Center= -5.6D-01, -4.7D-01, -8.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.990351 10 C s 15 -6.557324 1 C px
16 -5.967812 1 C py 73 -4.957786 3 C px
131 -4.953611 5 C px 101 -4.744813 4 C s
178 -4.715818 7 H s 160 4.494406 6 C px
74 -3.996920 3 C py 188 3.984446 8 H s
Vector 91 Occ=0.000000D+00 E= 1.035511D-01
MO Center= -4.1D-02, -1.2D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.924801 5 C px 73 6.847332 3 C px
178 5.895748 7 H s 188 -5.230087 8 H s
160 -3.427215 6 C px 102 -3.391142 4 C px
74 3.267785 3 C py 237 3.068172 10 C s
15 2.820003 1 C px 208 -2.487058 9 N s
Vector 92 Occ=0.000000D+00 E= 1.068874D-01
MO Center= 3.8D-01, 3.7D-02, -7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.117488 18 O s 295 3.940919 12 N s
266 3.678546 11 N s 353 -3.375211 14 N s
354 -2.798127 14 N px 355 2.527603 14 N py
101 -2.390115 4 C s 470 -2.363263 20 O s
46 -2.197515 2 C pz 237 -2.168583 10 C s
Vector 93 Occ=0.000000D+00 E= 1.108978D-01
MO Center= -9.3D-01, 9.3D-02, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.186636 10 C s 16 6.155904 1 C py
101 5.560781 4 C s 266 -4.952601 11 N s
74 4.641687 3 C py 178 4.343168 7 H s
211 4.205400 9 N pz 73 3.718468 3 C px
103 -3.308436 4 C py 295 3.160753 12 N s
Vector 94 Occ=0.000000D+00 E= 1.149999D-01
MO Center= -5.3D-01, -8.2D-01, -2.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.601977 10 C s 101 -6.545918 4 C s
131 -6.470716 5 C px 160 6.138699 6 C px
188 5.238469 8 H s 178 5.165176 7 H s
208 -5.023349 9 N s 266 4.740553 11 N s
14 -4.635602 1 C s 295 -3.620136 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168865D-01
MO Center= -2.2D-01, 3.9D-01, -5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.534012 10 C s 295 -4.022433 12 N s
382 -3.732135 16 H s 268 3.320317 11 N py
266 -3.243048 11 N s 17 2.875994 1 C pz
103 2.876194 4 C py 499 -2.872069 21 O s
211 2.822284 9 N pz 45 2.744610 2 C py
Vector 96 Occ=0.000000D+00 E= 1.236760D-01
MO Center= 4.9D-01, -5.0D-03, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.193014 11 N py 470 5.110277 20 O s
353 4.399828 14 N s 101 3.926563 4 C s
16 3.722532 1 C py 499 -3.632621 21 O s
15 3.355111 1 C px 160 -3.268149 6 C px
237 -3.279853 10 C s 266 -3.104517 11 N s
Vector 97 Occ=0.000000D+00 E= 1.294532D-01
MO Center= -3.9D-01, 1.0D+00, -8.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.288851 9 N s 17 -7.370382 1 C pz
266 -7.077526 11 N s 46 5.391632 2 C pz
382 -5.412244 16 H s 162 5.305831 6 C pz
16 -4.857714 1 C py 237 -4.580790 10 C s
372 4.556779 15 H s 211 4.113446 9 N pz
Vector 98 Occ=0.000000D+00 E= 1.342802D-01
MO Center= -2.8D-01, 1.7D-01, -5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.587436 1 C py 101 17.397858 4 C s
208 -7.789601 9 N s 237 -7.730829 10 C s
266 -7.696946 11 N s 160 -7.651258 6 C px
132 7.275885 5 C py 44 5.688147 2 C px
295 5.412680 12 N s 159 -5.268948 6 C s
Vector 99 Occ=0.000000D+00 E= 1.352038D-01
MO Center= -5.9D-01, -2.8D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.219312 2 C px 15 -6.344860 1 C px
237 5.697888 10 C s 567 -5.026926 24 O s
538 4.798610 23 O s 45 -4.666756 2 C py
103 -4.614277 4 C py 73 -4.461902 3 C px
160 4.368639 6 C px 296 -4.236213 12 N px
Vector 100 Occ=0.000000D+00 E= 1.365154D-01
MO Center= -3.5D-01, 5.5D-01, -2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.340624 11 N s 16 -11.073259 1 C py
101 -10.983258 4 C s 208 -7.028750 9 N s
162 5.522589 6 C pz 237 5.183412 10 C s
382 5.127384 16 H s 269 -4.228474 11 N pz
43 4.146974 2 C s 17 -4.084227 1 C pz
Vector 101 Occ=0.000000D+00 E= 1.464247D-01
MO Center= -6.2D-01, 8.0D-01, -3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.289962 1 C py 208 -10.956235 9 N s
160 -10.341463 6 C px 101 9.411118 4 C s
353 8.242336 14 N s 237 -7.829596 10 C s
15 6.786538 1 C px 74 5.200657 3 C py
43 -4.880910 2 C s 162 4.516525 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.482030D-01
MO Center= -3.7D-01, -2.7D-01, -3.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.067091 1 C py 101 11.009303 4 C s
44 9.704290 2 C px 15 -8.241625 1 C px
132 7.503005 5 C py 237 -7.207409 10 C s
266 -5.930172 11 N s 102 5.839224 4 C px
160 5.702751 6 C px 159 -5.664199 6 C s
Vector 103 Occ=0.000000D+00 E= 1.551663D-01
MO Center= -2.3D-01, -5.0D-01, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.298868 14 N s 160 -6.650029 6 C px
131 5.176899 5 C px 15 4.650127 1 C px
44 -4.518661 2 C px 188 -4.418864 8 H s
103 4.117140 4 C py 268 4.084540 11 N py
470 3.786753 20 O s 499 -3.656108 21 O s
Vector 104 Occ=0.000000D+00 E= 1.556676D-01
MO Center= 3.9D-01, 3.1D-01, -4.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.732988 14 N s 266 8.773620 11 N s
208 -7.981673 9 N s 237 -7.815385 10 C s
499 -4.867061 21 O s 470 4.721012 20 O s
269 -4.359595 11 N pz 44 3.804554 2 C px
567 -3.823098 24 O s 211 -3.446897 9 N pz
Vector 105 Occ=0.000000D+00 E= 1.580307D-01
MO Center= 4.2D-01, 6.6D-01, -9.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.759664 2 C py 16 -6.291784 1 C py
441 -5.627766 19 O s 44 -5.355582 2 C px
101 -5.142493 4 C s 392 -4.966313 17 H s
74 -4.827572 3 C py 295 -4.547060 12 N s
353 4.332470 14 N s 132 -4.203116 5 C py
Vector 106 Occ=0.000000D+00 E= 1.660554D-01
MO Center= -3.2D-01, 3.4D-01, -2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.639611 1 C py 101 13.622552 4 C s
295 -9.335475 12 N s 266 -8.974834 11 N s
74 8.054262 3 C py 132 7.234174 5 C py
160 -6.412381 6 C px 237 -5.154840 10 C s
103 -4.932891 4 C py 441 -4.937272 19 O s
Vector 107 Occ=0.000000D+00 E= 1.721329D-01
MO Center= 7.5D-01, 2.3D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.099226 18 O s 46 -5.812654 2 C pz
266 5.346073 11 N s 208 -5.248003 9 N s
355 4.572078 14 N py 538 -4.373312 23 O s
441 -4.118652 19 O s 103 -3.815997 4 C py
237 -3.626767 10 C s 354 -3.524069 14 N px
Vector 108 Occ=0.000000D+00 E= 1.771916D-01
MO Center= -7.2D-01, -2.7D-02, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.161524 6 C px 208 11.921923 9 N s
353 -10.129817 14 N s 266 -8.397583 11 N s
17 -6.076804 1 C pz 15 -5.253769 1 C px
211 4.581659 9 N pz 45 -4.126407 2 C py
412 4.014634 18 O s 44 3.865761 2 C px
Vector 109 Occ=0.000000D+00 E= 1.810418D-01
MO Center= -2.7D-01, -1.4D+00, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.021295 12 N s 44 10.141499 2 C px
103 -9.565392 4 C py 45 -8.544541 2 C py
266 8.165806 11 N s 162 -7.201753 6 C pz
74 6.927644 3 C py 17 6.873305 1 C pz
353 -6.620817 14 N s 46 -6.433483 2 C pz
Vector 110 Occ=0.000000D+00 E= 1.827959D-01
MO Center= -4.3D-01, -4.9D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.326861 12 N s 44 13.887176 2 C px
16 13.501711 1 C py 101 12.390420 4 C s
266 -12.402042 11 N s 237 -8.345491 10 C s
46 -7.638671 2 C pz 159 -6.965324 6 C s
43 -6.550628 2 C s 538 -6.238314 23 O s
Vector 111 Occ=0.000000D+00 E= 1.854641D-01
MO Center= -2.0D-01, -8.2D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.796769 1 C pz 208 -9.442253 9 N s
16 9.038220 1 C py 162 -8.156397 6 C pz
101 6.960590 4 C s 15 6.837154 1 C px
46 -6.584789 2 C pz 353 -5.646789 14 N s
355 -5.673205 14 N py 441 5.443183 19 O s
Vector 112 Occ=0.000000D+00 E= 1.861416D-01
MO Center= -1.9D-01, -6.7D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.918611 6 C px 353 -12.263020 14 N s
295 7.411580 12 N s 16 -7.223204 1 C py
15 -6.560523 1 C px 44 6.209077 2 C px
74 -6.160338 3 C py 132 -5.711962 5 C py
161 5.183390 6 C py 208 5.176324 9 N s
Vector 113 Occ=0.000000D+00 E= 1.960407D-01
MO Center= -1.7D-01, 6.1D-01, -2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.868299 10 C s 266 14.149598 11 N s
101 -13.116116 4 C s 16 -12.219850 1 C py
208 -11.479514 9 N s 160 9.686022 6 C px
353 -8.988347 14 N s 162 -7.535526 6 C pz
132 -6.339569 5 C py 17 5.840919 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085594D-01
MO Center= 1.0D+00, -1.8D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.194420 1 C py 353 -17.182284 14 N s
101 16.179577 4 C s 266 -11.760954 11 N s
160 8.879297 6 C px 237 -8.642710 10 C s
72 7.358928 3 C s 295 -7.031784 12 N s
132 6.961316 5 C py 268 6.932655 11 N py
Vector 115 Occ=0.000000D+00 E= 2.095588D-01
MO Center= 1.1D-01, -1.3D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.732674 1 C py 101 10.459201 4 C s
208 -8.278496 9 N s 237 -6.488444 10 C s
295 -5.582537 12 N s 74 4.719573 3 C py
132 4.673512 5 C py 160 -4.212124 6 C px
382 -3.495859 16 H s 14 3.258466 1 C s
Vector 116 Occ=0.000000D+00 E= 2.151414D-01
MO Center= -9.2D-02, -2.4D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.353132 1 C py 17 -9.990681 1 C pz
101 9.810207 4 C s 266 -7.108144 11 N s
295 6.514528 12 N s 162 5.923793 6 C pz
44 5.850059 2 C px 46 5.715162 2 C pz
353 -5.396626 14 N s 132 4.487599 5 C py
Vector 117 Occ=0.000000D+00 E= 2.190756D-01
MO Center= 3.8D-01, -6.9D-01, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.117702 2 C px 295 9.879559 12 N s
15 -6.722333 1 C px 45 -5.629031 2 C py
46 -5.267349 2 C pz 188 -5.269205 8 H s
131 4.852376 5 C px 159 -4.593752 6 C s
160 4.300874 6 C px 16 4.211528 1 C py
Vector 118 Occ=0.000000D+00 E= 2.245758D-01
MO Center= 4.6D-02, -3.6D-01, -5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.902150 1 C py 101 10.989635 4 C s
44 8.562043 2 C px 266 -6.369411 11 N s
74 6.326253 3 C py 353 6.053787 14 N s
237 -5.952868 10 C s 208 -4.815222 9 N s
159 -4.701347 6 C s 295 4.664669 12 N s
Vector 119 Occ=0.000000D+00 E= 2.278728D-01
MO Center= -1.9D-01, -3.8D-01, 3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.861394 1 C py 15 -8.770355 1 C px
101 8.569174 4 C s 266 -8.409238 11 N s
17 -8.273264 1 C pz 44 7.482863 2 C px
46 6.553091 2 C pz 160 6.410405 6 C px
159 -5.880995 6 C s 178 5.308734 7 H s
Vector 120 Occ=0.000000D+00 E= 2.315330D-01
MO Center= -3.2D-01, 6.1D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.449409 14 N s 17 -7.262176 1 C pz
237 7.204063 10 C s 160 -6.698464 6 C px
162 5.698935 6 C pz 161 -5.102093 6 C py
295 5.107435 12 N s 470 -5.078368 20 O s
268 -4.687457 11 N py 266 -4.628308 11 N s
Vector 121 Occ=0.000000D+00 E= 2.397644D-01
MO Center= -1.9D-01, 8.1D-02, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.719035 6 C px 16 -12.942645 1 C py
101 -9.978772 4 C s 353 -9.323322 14 N s
15 -8.761318 1 C px 131 -6.722934 5 C px
43 6.402688 2 C s 161 4.449898 6 C py
132 -4.253999 5 C py 44 4.001018 2 C px
Vector 122 Occ=0.000000D+00 E= 2.428198D-01
MO Center= -6.8D-01, -1.3D+00, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.719845 1 C py 45 10.739743 2 C py
237 -10.631869 10 C s 103 9.191611 4 C py
101 6.560011 4 C s 297 -5.972252 12 N py
74 -5.825631 3 C py 208 -4.827710 9 N s
132 4.401293 5 C py 295 -4.262413 12 N s
Vector 123 Occ=0.000000D+00 E= 2.500876D-01
MO Center= -9.7D-01, 2.3D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.996312 1 C px 44 -8.842659 2 C px
101 -7.114120 4 C s 16 -6.840799 1 C py
237 5.280244 10 C s 73 5.240907 3 C px
296 5.124065 12 N px 266 4.852880 11 N s
132 -4.679050 5 C py 160 -4.104024 6 C px
Vector 124 Occ=0.000000D+00 E= 2.517255D-01
MO Center= -4.9D-01, -2.7D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.728148 10 C s 17 10.663920 1 C pz
16 -10.046295 1 C py 101 -9.407210 4 C s
162 -9.334876 6 C pz 295 -6.991230 12 N s
297 -6.720959 12 N py 44 -6.017924 2 C px
74 -5.860220 3 C py 538 5.605070 23 O s
Vector 125 Occ=0.000000D+00 E= 2.585300D-01
MO Center= 3.8D-01, -9.7D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.956385 11 N s 16 -13.768277 1 C py
101 -13.264614 4 C s 132 -11.370174 5 C py
17 -8.158942 1 C pz 237 -7.780614 10 C s
43 7.395832 2 C s 74 -6.637433 3 C py
159 6.382446 6 C s 160 5.592230 6 C px
Vector 126 Occ=0.000000D+00 E= 2.602645D-01
MO Center= 5.8D-02, -2.0D-01, 9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.764510 1 C py 101 24.006348 4 C s
208 -19.894771 9 N s 17 13.267749 1 C pz
237 -12.895974 10 C s 160 -12.601783 6 C px
15 11.517353 1 C px 131 10.885860 5 C px
74 10.673403 3 C py 46 -9.534008 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.627561D-01
MO Center= -2.8D-01, -5.5D-01, 1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.795521 1 C py 101 11.950983 4 C s
237 -11.891890 10 C s 295 -8.838998 12 N s
266 -8.194902 11 N s 45 6.242508 2 C py
15 -5.662649 1 C px 132 5.579172 5 C py
103 4.898483 4 C py 102 4.495299 4 C px
Vector 128 Occ=0.000000D+00 E= 2.696694D-01
MO Center= 1.1D-03, 4.3D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.722604 9 N s 237 -12.022482 10 C s
44 -8.367817 2 C px 295 -7.193240 12 N s
266 -7.141019 11 N s 15 6.796285 1 C px
233 -4.846891 10 C s 73 4.522818 3 C px
132 -4.452092 5 C py 16 -4.026960 1 C py
Vector 129 Occ=0.000000D+00 E= 2.782259D-01
MO Center= -3.4D-01, 1.7D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.577167 1 C pz 46 -13.664624 2 C pz
162 -12.060553 6 C pz 295 8.939720 12 N s
237 -8.343535 10 C s 266 -7.407603 11 N s
353 -7.000015 14 N s 101 6.265132 4 C s
16 6.220106 1 C py 233 -6.067589 10 C s
Vector 130 Occ=0.000000D+00 E= 2.793605D-01
MO Center= 1.1D-01, -1.1D+00, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.900267 9 N s 44 -5.195378 2 C px
266 -4.777514 11 N s 499 4.563326 21 O s
16 -4.422782 1 C py 297 4.409460 12 N py
15 4.240947 1 C px 104 4.213877 4 C pz
353 -4.205572 14 N s 103 -3.961791 4 C py
Vector 131 Occ=0.000000D+00 E= 2.861914D-01
MO Center= -3.6D-02, 2.8D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.659908 9 N s 16 -16.426746 1 C py
15 -14.746679 1 C px 353 14.762625 14 N s
101 -14.224355 4 C s 161 -10.401595 6 C py
131 -7.512128 5 C px 160 7.043417 6 C px
355 6.898814 14 N py 233 -6.327181 10 C s
Vector 132 Occ=0.000000D+00 E= 2.905138D-01
MO Center= 4.8D-01, -2.7D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.638059 14 N s 161 -8.362483 6 C py
441 -6.914613 19 O s 355 6.748454 14 N py
14 -6.206216 1 C s 237 5.916196 10 C s
73 5.618887 3 C px 72 -5.193656 3 C s
162 5.186704 6 C pz 268 -5.122822 11 N py
Vector 133 Occ=0.000000D+00 E= 2.930125D-01
MO Center= -1.8D-01, -7.3D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 8.805076 3 C px 353 -7.620984 14 N s
15 6.835697 1 C px 295 5.945422 12 N s
16 -5.808431 1 C py 178 5.131279 7 H s
208 5.082949 9 N s 101 -4.974215 4 C s
131 4.973144 5 C px 102 -4.374259 4 C px
Vector 134 Occ=0.000000D+00 E= 2.951421D-01
MO Center= -2.6D-01, -1.2D+00, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.959044 5 C px 73 9.605732 3 C px
266 8.528142 11 N s 102 -7.987062 4 C px
188 -7.887326 8 H s 160 -6.684802 6 C px
132 -5.792467 5 C py 208 -5.709092 9 N s
44 -5.517251 2 C px 103 5.022796 4 C py
Vector 135 Occ=0.000000D+00 E= 2.979091D-01
MO Center= -1.0D+00, -8.8D-01, 8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.513113 1 C py 101 15.353942 4 C s
208 -14.548257 9 N s 15 11.721774 1 C px
295 11.494729 12 N s 160 -10.575164 6 C px
43 -8.595222 2 C s 131 6.874350 5 C px
237 -6.510598 10 C s 74 5.782973 3 C py
Vector 136 Occ=0.000000D+00 E= 3.025223D-01
MO Center= 5.5D-01, -6.0D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.851841 1 C px 353 -7.822836 14 N s
160 -5.860080 6 C px 44 -5.133730 2 C px
355 4.918243 14 N py 412 4.933811 18 O s
266 -4.701152 11 N s 354 3.814477 14 N px
10 -3.610360 1 C s 298 -3.431804 12 N pz
Vector 137 Occ=0.000000D+00 E= 3.120249D-01
MO Center= 9.2D-01, 7.3D-01, 2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.544018 9 N s 266 -12.913994 11 N s
237 -6.285329 10 C s 353 6.306099 14 N s
269 5.042918 11 N pz 268 4.170598 11 N py
412 -3.807144 18 O s 101 3.103645 4 C s
470 2.763566 20 O s 355 -2.689057 14 N py
Vector 138 Occ=0.000000D+00 E= 3.142723D-01
MO Center= -6.4D-01, 8.5D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.401512 9 N s 266 -11.963412 11 N s
295 10.817623 12 N s 237 -6.360530 10 C s
15 6.030937 1 C px 39 -5.323155 2 C s
44 -5.340679 2 C px 296 5.308194 12 N px
209 5.028400 9 N px 211 4.837481 9 N pz
Vector 139 Occ=0.000000D+00 E= 3.152818D-01
MO Center= -3.2D-01, -4.7D-01, 9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.209884 1 C py 101 12.711901 4 C s
208 -11.461887 9 N s 160 -10.384534 6 C px
15 9.536750 1 C px 43 -9.429559 2 C s
296 8.602738 12 N px 74 8.377851 3 C py
295 8.403660 12 N s 353 8.248621 14 N s
Vector 140 Occ=0.000000D+00 E= 3.179199D-01
MO Center= 5.1D-01, -3.0D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.171977 11 N s 210 -7.979355 9 N py
161 -6.733106 6 C py 354 6.630158 14 N px
101 -6.035310 4 C s 45 5.277880 2 C py
324 4.925920 13 O s 295 -4.555609 12 N s
74 -4.445854 3 C py 16 -4.420008 1 C py
Vector 141 Occ=0.000000D+00 E= 3.217780D-01
MO Center= 1.1D-01, 2.4D-01, 8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.539275 9 N s 44 9.857199 2 C px
266 -9.485462 11 N s 15 -9.381946 1 C px
17 -8.946664 1 C pz 161 -7.349615 6 C py
45 -7.094952 2 C py 269 6.611154 11 N pz
295 6.618312 12 N s 160 6.550576 6 C px
Vector 142 Occ=0.000000D+00 E= 3.252278D-01
MO Center= 4.0D-01, 8.7D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.897535 11 N s 208 -19.361125 9 N s
211 -12.679580 9 N pz 101 -10.748838 4 C s
161 -9.613331 6 C py 269 -8.950017 11 N pz
268 -8.291826 11 N py 103 -6.123956 4 C py
210 -5.449817 9 N py 14 -5.313075 1 C s
Vector 143 Occ=0.000000D+00 E= 3.326465D-01
MO Center= 1.2D-01, 1.4D+00, 9.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.325635 11 N s 237 -8.573468 10 C s
295 7.245203 12 N s 101 -6.800788 4 C s
211 -6.715133 9 N pz 16 -5.439507 1 C py
131 -4.337518 5 C px 160 3.929233 6 C px
240 -3.877118 10 C pz 17 3.498950 1 C pz
Vector 144 Occ=0.000000D+00 E= 3.356440D-01
MO Center= -5.6D-01, 1.1D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.560822 9 N py 237 -12.653729 10 C s
101 11.787863 4 C s 266 -11.123222 11 N s
160 -8.756654 6 C px 353 8.537896 14 N s
45 8.066631 2 C py 10 7.479993 1 C s
16 7.476570 1 C py 44 7.345376 2 C px
Vector 145 Occ=0.000000D+00 E= 3.394714D-01
MO Center= -4.9D-01, -7.4D-01, -5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.959474 11 N s 74 6.843186 3 C py
295 -5.397468 12 N s 15 5.258572 1 C px
160 -4.781882 6 C px 353 -4.638400 14 N s
441 4.531805 19 O s 355 -4.407817 14 N py
162 -4.052801 6 C pz 103 -4.007456 4 C py
Vector 146 Occ=0.000000D+00 E= 3.471745D-01
MO Center= 6.9D-01, -1.9D-01, 3.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 41.405759 11 N s 101 -34.785076 4 C s
16 -34.368726 1 C py 160 15.299252 6 C px
14 -10.870962 1 C s 43 10.497359 2 C s
211 -10.391043 9 N pz 159 9.517803 6 C s
132 -9.051581 5 C py 297 7.872575 12 N py
Vector 147 Occ=0.000000D+00 E= 3.483177D-01
MO Center= -3.4D-03, -2.6D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.148467 10 C s 16 -11.817787 1 C py
353 -9.533573 14 N s 15 8.795513 1 C px
101 -8.607101 4 C s 208 8.394343 9 N s
44 -7.605336 2 C px 355 -7.172910 14 N py
441 6.971356 19 O s 354 6.157111 14 N px
Vector 148 Occ=0.000000D+00 E= 3.557526D-01
MO Center= 5.5D-01, -4.3D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.148305 6 C px 16 -12.541988 1 C py
208 7.757043 9 N s 101 -6.623906 4 C s
43 5.823990 2 C s 103 -5.808299 4 C py
324 -5.657027 13 O s 15 -5.441397 1 C px
131 -5.144675 5 C px 355 5.167624 14 N py
Vector 149 Occ=0.000000D+00 E= 3.609757D-01
MO Center= -1.2D+00, -4.5D-02, -6.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.670947 11 N s 44 16.030414 2 C px
208 -14.341680 9 N s 16 13.984504 1 C py
45 -12.121890 2 C py 353 11.918730 14 N s
15 -10.154750 1 C px 159 -9.863593 6 C s
74 6.717032 3 C py 211 -6.374330 9 N pz
Vector 150 Occ=0.000000D+00 E= 3.629573D-01
MO Center= 2.7D-01, 8.2D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 30.955658 11 N s 208 -17.993424 9 N s
211 -13.510421 9 N pz 295 12.044105 12 N s
101 -11.844155 4 C s 160 -9.268477 6 C px
268 -9.084534 11 N py 45 -8.379432 2 C py
103 -7.554663 4 C py 16 -7.476072 1 C py
Vector 151 Occ=0.000000D+00 E= 3.693229D-01
MO Center= 1.8D-01, 2.5D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.158292 1 C py 237 -11.836131 10 C s
101 10.842703 4 C s 208 -10.360049 9 N s
160 -8.595810 6 C px 45 7.717202 2 C py
353 6.162120 14 N s 103 5.975650 4 C py
412 -5.770145 18 O s 210 -5.554977 9 N py
Vector 152 Occ=0.000000D+00 E= 3.714033D-01
MO Center= 7.8D-02, 3.3D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.622657 11 N s 16 -13.048860 1 C py
103 -12.961886 4 C py 297 10.748880 12 N py
161 -10.668357 6 C py 101 -9.763380 4 C s
538 -9.050502 23 O s 295 8.988315 12 N s
45 -6.756282 2 C py 211 -5.362725 9 N pz
Vector 153 Occ=0.000000D+00 E= 3.781286D-01
MO Center= -2.8D-01, -4.2D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -12.198827 2 C py 295 12.217033 12 N s
16 -12.108841 1 C py 103 -12.004594 4 C py
208 9.630876 9 N s 74 7.633879 3 C py
101 -6.916286 4 C s 44 6.527348 2 C px
355 6.445879 14 N py 17 -6.261237 1 C pz
Vector 154 Occ=0.000000D+00 E= 3.838254D-01
MO Center= 9.7D-02, 9.2D-01, 6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 31.109843 1 C py 101 30.810513 4 C s
208 -26.351401 9 N s 266 -24.979411 11 N s
103 13.885964 4 C py 45 11.909763 2 C py
237 -11.007962 10 C s 72 10.734885 3 C s
14 10.026438 1 C s 44 9.454348 2 C px
Vector 155 Occ=0.000000D+00 E= 3.884992D-01
MO Center= 1.5D-01, 7.1D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 49.610358 11 N s 101 -38.870418 4 C s
16 -33.628812 1 C py 237 18.516723 10 C s
211 -17.227118 9 N pz 208 -15.879304 9 N s
132 -13.774656 5 C py 268 -13.334246 11 N py
44 -12.989978 2 C px 14 -12.541125 1 C s
Vector 156 Occ=0.000000D+00 E= 3.935359D-01
MO Center= -7.2D-01, -4.7D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.035805 1 C py 101 26.934898 4 C s
295 25.042340 12 N s 160 -19.500475 6 C px
43 -13.769331 2 C s 208 -12.413714 9 N s
353 12.370656 14 N s 567 -11.446794 24 O s
266 -10.855654 11 N s 15 10.662187 1 C px
Vector 157 Occ=0.000000D+00 E= 4.016414D-01
MO Center= 5.3D-01, 5.7D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.110301 1 C py 208 -21.698455 9 N s
353 -15.397301 14 N s 101 13.345255 4 C s
470 -11.032467 20 O s 160 -9.544525 6 C px
15 9.157159 1 C px 266 8.620385 11 N s
268 -8.312020 11 N py 17 7.821122 1 C pz
Vector 158 Occ=0.000000D+00 E= 4.095640D-01
MO Center= 5.6D-01, 7.5D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 26.009135 14 N s 208 -25.630050 9 N s
16 17.376021 1 C py 266 13.511299 11 N s
441 -10.876061 19 O s 101 10.698439 4 C s
160 -10.723821 6 C px 17 10.066238 1 C pz
44 9.760829 2 C px 267 -8.645773 11 N px
Vector 159 Occ=0.000000D+00 E= 4.147477D-01
MO Center= -7.2D-01, 6.1D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.796597 12 N s 44 18.474322 2 C px
15 -16.876052 1 C px 160 16.657590 6 C px
208 12.230571 9 N s 296 -12.184282 12 N px
567 -11.272077 24 O s 45 -9.649262 2 C py
237 9.652357 10 C s 101 -9.530410 4 C s
Vector 160 Occ=0.000000D+00 E= 4.175583D-01
MO Center= 6.0D-01, 1.9D-01, -4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.451386 9 N s 353 24.078286 14 N s
16 -17.369691 1 C py 101 -12.594343 4 C s
237 12.179218 10 C s 295 11.064523 12 N s
266 -10.734806 11 N s 269 9.384611 11 N pz
412 -9.410834 18 O s 161 -7.702376 6 C py
Vector 161 Occ=0.000000D+00 E= 4.273189D-01
MO Center= -3.2D-01, 1.7D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.015797 11 N s 101 -14.786407 4 C s
16 -13.191789 1 C py 211 -12.159181 9 N pz
353 -11.387352 14 N s 295 10.779707 12 N s
160 10.328619 6 C px 210 9.595824 9 N py
567 -9.112754 24 O s 17 8.191708 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.384053D-01
MO Center= -4.1D-01, -1.6D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.882749 6 C px 266 -9.835987 11 N s
44 8.813108 2 C px 15 -8.748758 1 C px
237 8.276427 10 C s 17 7.603186 1 C pz
162 -6.918547 6 C pz 68 -5.574032 3 C s
46 -5.004421 2 C pz 356 5.003810 14 N pz
Vector 163 Occ=0.000000D+00 E= 4.449343D-01
MO Center= 6.2D-02, -1.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.541492 4 C s 266 -13.469169 11 N s
16 13.099439 1 C py 499 9.262155 21 O s
74 9.022689 3 C py 470 -8.973125 20 O s
39 -7.618792 2 C s 155 -7.517240 6 C s
132 6.715668 5 C py 160 -6.685269 6 C px
Vector 164 Occ=0.000000D+00 E= 4.480663D-01
MO Center= -1.9D-02, 1.6D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.602676 11 N s 470 -16.033184 20 O s
44 -14.235856 2 C px 101 -12.121322 4 C s
160 -10.243818 6 C px 15 9.169557 1 C px
46 8.917449 2 C pz 17 -8.859833 1 C pz
74 -8.590025 3 C py 268 -6.992209 11 N py
Vector 165 Occ=0.000000D+00 E= 4.594834D-01
MO Center= -1.6D-01, -5.0D-01, 9.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.402858 1 C py 101 14.312778 4 C s
208 -13.493745 9 N s 441 9.311758 19 O s
237 -6.201686 10 C s 538 -5.930475 23 O s
355 -5.362878 14 N py 72 5.149701 3 C s
324 -5.149024 13 O s 74 4.562175 3 C py
Vector 166 Occ=0.000000D+00 E= 4.644295D-01
MO Center= 1.5D-01, -7.3D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.567856 12 N s 266 12.829520 11 N s
353 10.577549 14 N s 441 -10.277764 19 O s
237 -9.567644 10 C s 499 -8.819991 21 O s
10 -8.692350 1 C s 538 -7.595316 23 O s
68 -7.133032 3 C s 160 -6.917468 6 C px
Vector 167 Occ=0.000000D+00 E= 4.670387D-01
MO Center= -1.1D+00, -1.4D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 15.223021 23 O s 295 -12.853329 12 N s
208 -8.473464 9 N s 45 8.033535 2 C py
567 -7.847507 24 O s 44 -7.727593 2 C px
297 -7.528469 12 N py 160 -7.431023 6 C px
298 -6.828100 12 N pz 15 6.582125 1 C px
Vector 168 Occ=0.000000D+00 E= 4.763596D-01
MO Center= -3.4D-02, 2.8D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.593876 9 N py 538 13.045959 23 O s
353 11.084906 14 N s 16 9.147943 1 C py
160 -8.872539 6 C px 101 8.573695 4 C s
268 -8.350756 11 N py 295 -7.915309 12 N s
297 -7.761463 12 N py 211 -7.372434 9 N pz
Vector 169 Occ=0.000000D+00 E= 4.781419D-01
MO Center= -2.6D-01, -6.7D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.058969 19 O s 567 -12.803823 24 O s
295 12.456979 12 N s 44 10.648927 2 C px
68 -8.512999 3 C s 353 -8.205510 14 N s
297 -8.054301 12 N py 412 -7.370629 18 O s
538 7.271426 23 O s 16 7.165002 1 C py
Vector 170 Occ=0.000000D+00 E= 4.826679D-01
MO Center= 4.2D-01, -2.1D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.865530 11 N s 412 -16.023695 18 O s
160 -13.140265 6 C px 208 -11.351213 9 N s
441 11.027394 19 O s 470 -10.838800 20 O s
15 10.318348 1 C px 353 10.079081 14 N s
355 -9.578210 14 N py 567 9.540720 24 O s
Vector 171 Occ=0.000000D+00 E= 4.940315D-01
MO Center= -3.9D-01, 4.4D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.693819 11 N s 16 -23.101577 1 C py
101 -21.634142 4 C s 499 -16.423676 21 O s
268 11.590425 11 N py 470 10.082722 20 O s
538 9.378325 23 O s 210 -9.324083 9 N py
567 -9.283565 24 O s 237 9.181640 10 C s
Vector 172 Occ=0.000000D+00 E= 5.014908D-01
MO Center= -3.8D-01, 3.0D-01, 3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 12.131195 24 O s 499 -11.264977 21 O s
266 8.997758 11 N s 295 -8.906921 12 N s
101 -8.754588 4 C s 237 8.728606 10 C s
16 -8.462254 1 C py 470 8.162874 20 O s
44 -7.657495 2 C px 10 6.803477 1 C s
center of mass
--------------
x = -0.06485865 y = -0.02935757 z = 0.03069826
moments of inertia (a.u.)
------------------
4070.878879711947 -146.166982327180 567.908107969638
-146.166982327180 3679.762904723497 -531.876554169600
567.908107969638 -531.876554169600 6150.094132729329
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.206457 4.943270 4.943270 -10.092997
1 0 1 0 -2.200988 1.665817 1.665817 -5.532621
1 0 0 1 -1.565682 -0.306075 -0.306075 -0.953532
2 2 0 0 -88.899719 -774.530277 -774.530277 1460.160835
2 1 1 0 -5.095854 -35.389552 -35.389552 65.683251
2 1 0 1 0.842337 143.012782 143.012782 -285.183227
2 0 2 0 -67.780954 -900.864162 -900.864162 1733.947369
2 0 1 1 -3.858472 -129.486628 -129.486628 255.114784
2 0 0 2 -79.397642 -246.550807 -246.550807 413.703972
Line search:
step= 1.00 grad=-5.7D-06 hess= 2.2D-06 energy= -1015.931765 mode=accept
new step= 1.00 predicted energy= -1015.931765
--------
Step 27
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07423794 0.06437898 -0.17570412
2 C 6.0000 -1.27579359 -0.59652457 0.12137191
3 C 6.0000 -1.41671755 -1.96945237 0.05234974
4 C 6.0000 -0.31792094 -2.75438122 -0.28312854
5 C 6.0000 0.89480973 -2.14463113 -0.58465398
6 C 6.0000 0.98600684 -0.76417141 -0.55454020
7 H 1.0000 -2.36915849 -2.42714264 0.26779133
8 H 1.0000 1.77001472 -2.72167779 -0.84659980
9 N 7.0000 0.07553339 1.46753952 -0.10227184
10 C 6.0000 -0.40942672 2.39325938 -1.11927224
11 N 7.0000 0.47431836 1.99190027 1.11401705
12 N 7.0000 -2.48507366 0.16041085 0.52502657
13 O 8.0000 -0.49776826 -4.09586348 -0.30557078
14 N 7.0000 2.29073161 -0.19119459 -0.95446673
15 H 1.0000 -1.29613227 2.92302355 -0.77500977
16 H 1.0000 -0.63811288 1.80734426 -2.00438879
17 H 1.0000 0.36936558 3.11046523 -1.36435611
18 O 8.0000 3.28882351 -0.80577670 -0.61027959
19 O 8.0000 2.27799475 0.82679398 -1.62872130
20 O 8.0000 0.82549426 1.18906163 1.97075036
21 O 8.0000 0.46044224 3.20731405 1.20916133
22 H 1.0000 0.32219974 -4.54908447 -0.52759000
23 O 8.0000 -2.33240824 1.18011709 1.17680487
24 O 8.0000 -3.56108419 -0.30691204 0.17921698
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3101295162
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.0929965318 -5.5326213817 -0.9535318681
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931765051181
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.140289 0.121659 -0.332033 0.000215 -0.000009 -0.000060
2 C -2.410900 -1.127268 0.229360 -0.000176 -0.000061 0.000102
3 C -2.677208 -3.721725 0.098927 0.000052 -0.000078 -0.000004
4 C -0.600783 -5.205026 -0.535035 0.000008 0.000167 -0.000105
5 C 1.690945 -4.052765 -1.104836 -0.000035 -0.000135 0.000180
6 C 1.863283 -1.444075 -1.047929 -0.000074 0.000014 -0.000120
7 H -4.477060 -4.586635 0.506052 0.000036 0.000017 0.000078
8 H 3.344843 -5.143225 -1.599842 0.000011 -0.000001 -0.000032
9 N 0.142737 2.773248 -0.193266 0.000061 0.000171 0.000059
10 C -0.773704 4.522604 -2.115118 -0.000426 -0.000465 -0.000120
11 N 0.896332 3.764146 2.105187 -0.000230 0.000227 -0.000065
12 N -4.696108 0.303133 0.992156 0.000091 0.000142 -0.000069
13 O -0.940646 -7.740060 -0.577445 -0.000058 -0.000081 0.000048
14 N 4.328855 -0.361305 -1.803681 -0.000016 0.000147 -0.000101
15 H -2.449335 5.523714 -1.464556 0.000248 0.000234 0.000126
16 H -1.205858 3.415385 -3.787746 0.000161 0.000069 -0.000033
17 H 0.698000 5.877927 -2.578259 -0.000042 0.000030 -0.000068
18 O 6.214975 -1.522697 -1.153261 0.000047 -0.000035 -0.000086
19 O 4.304786 1.562414 -3.077837 0.000034 -0.000040 0.000130
20 O 1.559958 2.247001 3.724178 0.000063 -0.000144 0.000217
21 O 0.870110 6.060945 2.284984 0.000015 -0.000110 -0.000033
22 H 0.608869 -8.596523 -0.997001 0.000068 -0.000009 -0.000027
23 O -4.407612 2.230098 2.223839 -0.000048 -0.000097 0.000045
24 O -6.729473 -0.579980 0.338671 -0.000004 0.000047 -0.000062
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.82 |
----------------------------------------
| WALL | 0.04 | 64.79 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 27 -1015.93176505 -3.5D-06 0.00027 0.00005 0.00606 0.03052 9677.4
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40313 0.00005
2 Stretch 1 6 1.39790 -0.00001
3 Stretch 1 9 1.41304 0.00000
4 Stretch 2 3 1.38187 0.00003
5 Stretch 2 12 1.48265 -0.00001
6 Stretch 3 4 1.39141 0.00000
7 Stretch 3 7 1.07844 -0.00002
8 Stretch 4 5 1.39048 -0.00003
9 Stretch 4 13 1.35367 0.00009
10 Stretch 5 6 1.38380 0.00008
11 Stretch 5 8 1.08055 0.00002
12 Stretch 6 14 1.48005 0.00010
13 Stretch 9 10 1.45823 0.00000
14 Stretch 9 11 1.38324 0.00005
15 Stretch 10 15 1.08877 -0.00005
16 Stretch 10 16 1.08583 -0.00004
17 Stretch 10 17 1.08672 0.00001
18 Stretch 11 20 1.22551 0.00027
19 Stretch 11 21 1.21921 -0.00011
20 Stretch 12 23 1.21980 -0.00006
21 Stretch 12 24 1.22302 0.00000
22 Stretch 13 22 0.96283 0.00007
23 Stretch 14 18 1.22162 0.00003
24 Stretch 14 19 1.22110 -0.00011
25 Bend 1 2 3 123.00606 -0.00002
26 Bend 1 2 12 121.03891 -0.00006
27 Bend 1 6 5 123.17466 -0.00003
28 Bend 1 6 14 120.82239 -0.00001
29 Bend 1 9 10 123.97927 -0.00007
30 Bend 1 9 11 116.91608 0.00004
31 Bend 2 1 6 115.32119 0.00001
32 Bend 2 1 9 123.19490 -0.00007
33 Bend 2 3 4 119.47117 0.00000
34 Bend 2 3 7 120.11528 -0.00001
35 Bend 2 12 23 118.04563 0.00002
36 Bend 2 12 24 116.45707 0.00000
37 Bend 3 2 12 115.95389 0.00008
38 Bend 3 4 5 119.58126 0.00003
39 Bend 3 4 13 117.26619 0.00000
40 Bend 4 3 7 120.41019 0.00001
41 Bend 4 5 6 119.35511 0.00000
42 Bend 4 5 8 121.65555 0.00000
43 Bend 4 13 22 110.92558 -0.00002
44 Bend 5 4 13 123.15121 -0.00003
45 Bend 5 6 14 116.00287 0.00004
46 Bend 6 1 9 121.48388 0.00006
47 Bend 6 5 8 118.98889 0.00000
48 Bend 6 14 18 116.70165 0.00002
49 Bend 6 14 19 117.56454 0.00001
50 Bend 9 10 15 111.05197 0.00000
51 Bend 9 10 16 107.21718 0.00005
52 Bend 9 10 17 109.75019 0.00001
53 Bend 9 11 20 116.67851 0.00004
54 Bend 9 11 21 116.31077 -0.00003
55 Bend 10 9 11 117.93536 0.00003
56 Bend 15 10 16 110.41266 0.00009
57 Bend 15 10 17 109.50135 -0.00008
58 Bend 16 10 17 108.85749 -0.00006
59 Bend 18 14 19 125.69708 -0.00003
60 Bend 20 11 21 126.99703 -0.00001
61 Bend 23 12 24 125.49412 -0.00002
62 Torsion 1 2 3 4 2.15497 -0.00002
63 Torsion 1 2 3 7 -178.50945 -0.00002
64 Torsion 1 2 12 23 -33.54914 -0.00005
65 Torsion 1 2 12 24 147.06426 -0.00005
66 Torsion 1 6 5 4 2.90134 0.00001
67 Torsion 1 6 5 8 -177.33917 0.00000
68 Torsion 1 6 14 18 142.82304 0.00005
69 Torsion 1 6 14 19 -39.25431 0.00005
70 Torsion 1 9 10 15 105.93877 0.00011
71 Torsion 1 9 10 16 -14.76038 -0.00003
72 Torsion 1 9 10 17 -132.84578 0.00001
73 Torsion 1 9 11 20 8.93589 0.00000
74 Torsion 1 9 11 21 -172.31462 0.00000
75 Torsion 2 1 6 5 -2.71310 -0.00002
76 Torsion 2 1 6 14 177.17899 -0.00002
77 Torsion 2 1 9 10 -78.01445 -0.00002
78 Torsion 2 1 9 11 89.34166 -0.00003
79 Torsion 2 3 4 5 -1.99397 0.00000
80 Torsion 2 3 4 13 178.41447 0.00000
81 Torsion 3 2 1 6 0.15225 0.00002
82 Torsion 3 2 1 9 -179.78832 -0.00001
83 Torsion 3 2 12 23 146.82746 -0.00004
84 Torsion 3 2 12 24 -32.55915 -0.00004
85 Torsion 3 4 5 6 -0.42873 0.00000
86 Torsion 3 4 5 8 179.81841 0.00001
87 Torsion 3 4 13 22 -178.68735 0.00000
88 Torsion 4 3 2 12 -178.22980 -0.00003
89 Torsion 4 5 6 14 -176.99556 0.00001
90 Torsion 5 4 3 7 178.67244 0.00001
91 Torsion 5 4 13 22 1.73690 -0.00001
92 Torsion 5 6 1 9 177.22858 0.00001
93 Torsion 5 6 14 18 -37.27745 0.00005
94 Torsion 5 6 14 19 140.64520 0.00005
95 Torsion 6 1 2 12 -179.44397 0.00003
96 Torsion 6 1 9 10 102.04854 -0.00005
97 Torsion 6 1 9 11 -90.59535 -0.00006
98 Torsion 6 5 4 13 179.13763 0.00001
99 Torsion 7 3 2 12 1.10578 -0.00003
100 Torsion 7 3 4 13 -0.91912 0.00001
101 Torsion 8 5 4 13 -0.61523 0.00002
102 Torsion 8 5 6 14 2.76394 0.00000
103 Torsion 9 1 2 12 0.61546 0.00000
104 Torsion 9 1 6 14 -2.87933 0.00001
105 Torsion 10 9 11 20 177.07987 -0.00002
106 Torsion 10 9 11 21 -4.17064 -0.00002
107 Torsion 11 9 10 15 -61.29810 0.00012
108 Torsion 11 9 10 16 178.00275 -0.00002
109 Torsion 11 9 10 17 59.91734 0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.31993E-07
Largest S eigenvalue : 5.97104E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.32D-07 5.34D-07 5.52D-07 2.06D-06 4.24D-06 5.97D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 9353.3
Time prior to 1st pass: 9353.4
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317322974 -2.44D+03 6.86D-05 2.34D-04 9378.5
d= 0,ls=0.0,diis 2 -1015.9317683887 -3.61D-05 1.89D-05 2.10D-05 9400.1
d= 0,ls=0.0,diis 3 -1015.9317556623 1.27D-05 1.42D-05 1.59D-04 9421.6
d= 0,ls=0.0,diis 4 -1015.9317705475 -1.49D-05 1.74D-06 6.65D-07 9443.1
d= 0,ls=0.0,diis 5 -1015.9317705572 -9.74D-09 1.05D-06 6.02D-07 9464.7
Total DFT energy = -1015.931770557220
One electron energy = -4216.866088427407
Coulomb energy = 1904.451037642272
Exchange-Corr. energy = -127.865847341183
Nuclear repulsion energy = 1424.349127569097
Numeric. integr. density = 131.999986818214
Total iterative time = 111.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023640D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452890 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273966D+00
MO Center= 1.9D+00, -2.3D-02, -8.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.365307 14 N s 404 0.248444 18 O s
433 0.249624 19 O s 349 0.162217 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273336D+00
MO Center= -2.1D+00, 2.6D-01, 4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.365365 12 N s 530 0.251010 23 O s
559 0.247183 24 O s 291 0.159731 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262292D+00
MO Center= 4.9D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400988 11 N s 491 0.250021 21 O s
462 0.239605 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129981D+00
MO Center= -3.4D-01, -3.9D+00, -3.3D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505023 13 O s 320 0.349358 13 O s
312 -0.171461 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101506D+00
MO Center= 2.5D+00, -6.0D-02, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.352564 18 O s 433 -0.352116 19 O s
408 0.242621 18 O s 437 -0.242240 19 O s
347 -0.158429 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100608D+00
MO Center= -2.6D+00, 3.2D-01, 5.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353042 24 O s 530 -0.350248 23 O s
534 -0.245766 23 O s 563 0.244637 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080570D+00
MO Center= 5.7D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350648 21 O s 462 -0.347414 20 O s
466 -0.256723 20 O s 495 0.253808 21 O s
260 0.202901 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015828D+00
MO Center= 9.3D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401546 9 N s 204 0.244083 9 N s
6 0.179151 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415487D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220189 6 C s 35 0.214225 2 C s
122 0.184441 5 C s 64 0.180187 3 C s
200 -0.155961 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768804D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262282 2 C s 151 -0.256633 6 C s
64 0.163827 3 C s 353 0.163284 14 N s
295 -0.162066 12 N s 122 -0.157049 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349572D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278777 4 C s 6 -0.179409 1 C s
64 0.171677 3 C s 122 0.171256 5 C s
Vector 30 Occ=2.000000D+00 E=-7.737472D-01
MO Center= 1.3D-03, 1.0D+00, -4.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.195365 11 N s 229 -0.193571 10 C s
6 -0.176233 1 C s
Vector 31 Occ=2.000000D+00 E=-7.704553D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.312414 10 C s 6 -0.189590 1 C s
10 -0.150276 1 C s
Vector 32 Occ=2.000000D+00 E=-7.564014D-01
MO Center= 3.7D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281208 5 C s 64 -0.260931 3 C s
345 -0.160315 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990515D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.218059 4 C s 318 0.157420 13 O py
Vector 34 Occ=2.000000D+00 E=-6.491811D-01
MO Center= -2.3D-01, -6.2D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.143779 1 C py 287 0.144115 12 N s
151 0.137038 6 C s
Vector 35 Occ=2.000000D+00 E=-6.393323D-01
MO Center= 1.9D-01, -2.6D-01, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219448 14 N s 408 -0.171225 18 O s
404 -0.166461 18 O s 437 -0.165628 19 O s
433 -0.160385 19 O s
Vector 36 Occ=2.000000D+00 E=-6.185601D-01
MO Center= 3.9D-02, -9.3D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.155096 19 O s
Vector 37 Occ=2.000000D+00 E=-5.974347D-01
MO Center= -3.7D-01, -3.7D-01, -7.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.214124 9 N s 534 -0.172019 23 O s
266 -0.157012 11 N s 530 -0.150098 23 O s
Vector 38 Occ=2.000000D+00 E=-5.866577D-01
MO Center= 5.7D-01, 1.4D+00, 1.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.299171 9 N s 466 -0.257629 20 O s
462 -0.237652 20 O s 258 0.232897 11 N s
495 -0.227378 21 O s 491 -0.204090 21 O s
266 -0.190797 11 N s 262 0.155591 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802792D-01
MO Center= 5.9D-02, -3.2D-04, -6.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.210769 9 N s 353 0.157711 14 N s
290 0.151300 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731715D-01
MO Center= -6.8D-01, -3.2D-01, 2.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.196875 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.666588D-01
MO Center= 1.3D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271274 11 N px 255 0.178847 11 N px
263 0.165279 11 N px
Vector 42 Occ=2.000000D+00 E=-5.639832D-01
MO Center= 1.6D+00, -1.3D-01, -6.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241491 14 N pz 435 0.165273 19 O py
344 0.158916 14 N pz 437 0.159520 19 O s
408 -0.157449 18 O s
Vector 43 Occ=2.000000D+00 E=-5.582837D-01
MO Center= -1.9D+00, -6.7D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238758 24 O s 559 0.201099 24 O s
288 0.178016 12 N px 560 -0.172681 24 O px
Vector 44 Occ=2.000000D+00 E=-5.547790D-01
MO Center= -5.5D-02, 1.6D+00, 2.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178162 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492785D-01
MO Center= 9.9D-01, -7.4D-02, -4.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202717 14 N py 437 -0.191650 19 O s
408 0.164845 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311155D-01
MO Center= 5.3D-02, -3.8D-01, 5.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.156750 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158552D-01
MO Center= -2.5D-01, 5.9D-01, 6.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.169978 20 O s 495 -0.166751 21 O s
260 0.156881 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870925D-01
MO Center= -5.8D-01, -3.8D-01, -2.2D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155651 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804473D-01
MO Center= -3.2D-01, -2.5D+00, -2.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.230942 13 O pz 101 -0.215871 4 C s
16 -0.205567 1 C py 96 0.199866 4 C pz
323 0.200786 13 O pz 266 0.187919 11 N s
315 0.157341 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720324D-01
MO Center= -4.5D-02, -9.2D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.136573 10 C px 65 0.135509 3 C px
186 0.130397 8 H s
Vector 51 Occ=2.000000D+00 E=-4.576121D-01
MO Center= -3.7D-01, 1.1D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.193581 10 C px 370 -0.170613 15 H s
Vector 52 Occ=2.000000D+00 E=-4.445652D-01
MO Center= -2.4D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222368 10 C py 380 -0.208909 16 H s
266 0.176308 11 N s 390 0.164512 17 H s
227 0.159218 10 C py 235 0.150991 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360979D-01
MO Center= -4.1D-01, -3.2D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255290 13 O px 320 -0.221196 13 O s
321 0.200492 13 O px 313 0.178883 13 O px
94 -0.169015 4 C px 98 -0.161241 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148391D-01
MO Center= -2.1D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.259097 11 N s 319 -0.224828 13 O pz
101 -0.210625 4 C s 323 -0.200255 13 O pz
16 -0.188857 1 C py 9 0.159923 1 C pz
154 0.154425 6 C pz 315 -0.153533 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612864D-01
MO Center= -2.5D-02, -6.2D-01, -2.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.189861 18 O py 561 0.181222 24 O py
410 0.172386 18 O py 565 0.165041 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568329D-01
MO Center= 2.2D+00, 1.8D-01, -1.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.314670 1 C py 436 0.249226 19 O pz
101 0.237400 4 C s 440 0.230052 19 O pz
407 -0.220248 18 O pz 160 -0.208024 6 C px
411 -0.196054 18 O pz 155 -0.172802 6 C s
432 0.172013 19 O pz 208 -0.152318 9 N s
Vector 57 Occ=2.000000D+00 E=-3.557429D-01
MO Center= -2.0D+00, 5.3D-01, 5.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.225803 23 O pz 531 -0.215087 23 O px
537 0.210297 23 O pz 535 -0.201770 23 O px
562 -0.161232 24 O pz 529 0.156483 23 O pz
39 0.152290 2 C s 527 -0.150814 23 O px
Vector 58 Occ=2.000000D+00 E=-3.528003D-01
MO Center= -1.2D+00, 3.6D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.214022 12 N s 44 0.205375 2 C px
16 0.201053 1 C py 562 0.190622 24 O pz
434 0.185061 19 O px 566 0.176963 24 O pz
438 0.171442 19 O px 45 -0.166130 2 C py
353 0.164468 14 N s 101 0.163001 4 C s
Vector 59 Occ=2.000000D+00 E=-3.501817D-01
MO Center= 7.6D-01, 2.3D-01, -5.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.224983 19 O px 438 0.209923 19 O px
160 -0.167226 6 C px 430 0.157569 19 O px
407 -0.152163 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.444220D-01
MO Center= 4.6D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.403273 9 N s 494 0.280084 21 O pz
498 0.254779 21 O pz 16 -0.226026 1 C py
465 0.211560 20 O pz 490 0.196406 21 O pz
101 -0.190303 4 C s 469 0.183193 20 O pz
461 0.151687 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362769D-01
MO Center= -2.3D-01, -6.1D-02, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.210250 24 O py 565 0.189997 24 O py
406 -0.182646 18 O py 531 0.169608 23 O px
410 -0.162196 18 O py 535 0.158648 23 O px
434 0.157603 19 O px
Vector 62 Occ=2.000000D+00 E=-3.277749D-01
MO Center= 4.1D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.283827 20 O px 492 -0.283598 21 O px
467 0.257492 20 O px 496 -0.256667 21 O px
459 0.195365 20 O px 488 -0.195138 21 O px
101 -0.167608 4 C s 208 0.162721 9 N s
16 -0.151405 1 C py
Vector 63 Occ=2.000000D+00 E=-3.201127D-01
MO Center= -6.2D-02, -6.4D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.159977 11 N s 38 -0.154413 2 C pz
434 -0.154053 19 O px 125 0.151208 5 C pz
Vector 64 Occ=2.000000D+00 E=-3.178196D-01
MO Center= 3.6D-01, 7.6D-01, 9.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.238427 20 O py 468 0.212511 20 O py
494 -0.209812 21 O pz 10 0.198803 1 C s
266 -0.196459 11 N s 498 -0.197186 21 O pz
460 0.167426 20 O py 469 0.160764 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.975704D-01
MO Center= 9.0D-02, 1.2D+00, 3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.309704 9 N px 205 0.303550 9 N px
197 0.208548 9 N px 11 -0.164496 1 C px
209 0.150333 9 N px
Vector 66 Occ=2.000000D+00 E=-2.918296D-01
MO Center= 3.2D-02, -3.4D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.175836 1 C pz 319 0.168303 13 O pz
323 0.161409 13 O pz 494 -0.161305 21 O pz
498 -0.154370 21 O pz 464 0.151621 20 O py
Vector 67 Occ=0.000000D+00 E=-1.325324D-01
MO Center= -5.6D-01, -5.5D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.266566 1 C py 101 0.203646 4 C s
294 -0.199750 12 N pz 129 -0.191888 5 C pz
71 0.185902 3 C pz 266 -0.184722 11 N s
290 -0.177329 12 N pz 133 -0.168485 5 C pz
162 0.164306 6 C pz 537 0.161618 23 O pz
Vector 68 Occ=0.000000D+00 E=-1.253399D-01
MO Center= 3.7D-01, -6.7D-02, -3.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.248622 1 C py 352 -0.228963 14 N pz
13 0.227489 1 C pz 101 0.227258 4 C s
348 -0.199187 14 N pz 266 -0.191526 11 N s
294 -0.184576 12 N pz 411 0.178946 18 O pz
44 0.170084 2 C px 210 0.166642 9 N py
Vector 69 Occ=0.000000D+00 E=-6.538905D-02
MO Center= 4.9D-01, 1.5D+00, 9.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.472303 14 N s 263 0.400370 11 N px
259 0.337892 11 N px 496 -0.243760 21 O px
160 -0.238528 6 C px 467 -0.237187 20 O px
255 0.226343 11 N px 492 -0.208072 21 O px
392 -0.195433 17 H s 463 -0.196128 20 O px
Vector 70 Occ=0.000000D+00 E=-6.097397D-02
MO Center= 9.1D-02, -7.0D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.398107 1 C py 100 -0.346454 4 C pz
17 -0.331314 1 C pz 160 -0.294089 6 C px
208 -0.273966 9 N s 266 0.251234 11 N s
96 -0.241109 4 C pz 13 -0.236979 1 C pz
101 0.232763 4 C s 162 0.218729 6 C pz
Vector 71 Occ=0.000000D+00 E=-5.588559D-02
MO Center= -4.2D-01, -7.9D-01, -1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.500596 6 C pz 133 -0.448686 5 C pz
42 -0.333183 2 C pz 46 -0.305172 2 C pz
158 0.282044 6 C pz 353 0.278603 14 N s
129 -0.259313 5 C pz 75 0.236223 3 C pz
38 -0.216518 2 C pz 71 0.211109 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.065708D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.222617 8 H s 518 1.072524 22 H s
131 -0.877778 5 C px 101 -0.679461 4 C s
517 0.626721 22 H s 160 0.550800 6 C px
103 0.506599 4 C py 295 -0.492707 12 N s
44 -0.461536 2 C px 97 -0.423732 4 C s
Vector 73 Occ=0.000000D+00 E=-1.224429D-02
MO Center= -9.1D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.216078 10 C s 382 -2.196094 16 H s
208 -1.319855 9 N s 178 -1.271111 7 H s
233 1.113996 10 C s 73 -1.016444 3 C px
353 0.934054 14 N s 44 0.842698 2 C px
160 -0.842927 6 C px 392 -0.721916 17 H s
Vector 74 Occ=0.000000D+00 E= 2.429065D-03
MO Center= 5.9D-01, -1.9D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.513063 8 H s 131 -2.783854 5 C px
178 -2.575118 7 H s 73 -2.496641 3 C px
16 -2.294580 1 C py 101 -1.870293 4 C s
237 -1.675823 10 C s 15 -1.625990 1 C px
208 1.630202 9 N s 160 1.447960 6 C px
Vector 75 Occ=0.000000D+00 E= 5.691590D-03
MO Center= -2.3D+00, -1.9D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.972654 7 H s 73 2.782667 3 C px
72 -1.519573 3 C s 44 -1.470715 2 C px
15 1.432571 1 C px 101 -1.190502 4 C s
382 -1.119328 16 H s 353 1.068632 14 N s
131 1.035723 5 C px 160 -1.000051 6 C px
Vector 76 Occ=0.000000D+00 E= 1.101568D-02
MO Center= 2.9D-01, 3.1D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.791572 10 C s 188 3.351817 8 H s
160 2.752133 6 C px 131 -2.707843 5 C px
353 -1.705999 14 N s 372 -1.475757 15 H s
392 -1.435092 17 H s 103 -1.371968 4 C py
295 -1.360703 12 N s 518 -1.367155 22 H s
Vector 77 Occ=0.000000D+00 E= 2.722342D-02
MO Center= 2.0D-01, 7.3D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.119683 16 H s 295 2.634284 12 N s
208 -2.072906 9 N s 17 2.046109 1 C pz
392 -1.829032 17 H s 46 -1.498712 2 C pz
160 -1.478196 6 C px 211 -1.373816 9 N pz
269 -1.351287 11 N pz 372 -1.270321 15 H s
Vector 78 Occ=0.000000D+00 E= 3.320468D-02
MO Center= -3.0D-01, 4.8D-01, -9.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.222086 2 C px 160 2.933248 6 C px
295 2.736686 12 N s 392 2.517708 17 H s
353 -2.166467 14 N s 45 -1.947716 2 C py
372 -1.817549 15 H s 178 1.571344 7 H s
188 -1.545439 8 H s 103 -1.078861 4 C py
Vector 79 Occ=0.000000D+00 E= 3.786433D-02
MO Center= -6.2D-01, 4.0D-03, -5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.426193 15 H s 162 1.797484 6 C pz
16 1.658466 1 C py 133 -1.507963 5 C pz
382 -1.440756 16 H s 101 1.388875 4 C s
295 -1.195695 12 N s 392 -1.197909 17 H s
46 1.118537 2 C pz 45 1.073119 2 C py
Vector 80 Occ=0.000000D+00 E= 4.988191D-02
MO Center= -3.9D-01, 5.8D-02, -6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.152069 10 C s 103 3.702570 4 C py
44 -3.197296 2 C px 101 -2.845239 4 C s
132 -2.767726 5 C py 16 -2.463429 1 C py
188 -2.185584 8 H s 15 2.165101 1 C px
518 2.058614 22 H s 372 -1.989754 15 H s
Vector 81 Occ=0.000000D+00 E= 5.649982D-02
MO Center= 4.0D-01, -2.5D+00, -9.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.419612 6 C px 15 -2.654957 1 C px
132 2.618438 5 C py 518 2.432810 22 H s
103 2.329869 4 C py 372 2.245349 15 H s
44 2.134185 2 C px 392 -2.118352 17 H s
208 2.016860 9 N s 324 1.831831 13 O s
Vector 82 Occ=0.000000D+00 E= 6.040610D-02
MO Center= 2.7D-01, -5.9D-01, -8.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.978775 6 C px 188 -3.254213 8 H s
16 -3.227278 1 C py 237 3.179145 10 C s
353 -3.180055 14 N s 208 2.937331 9 N s
392 -2.485769 17 H s 15 -2.389495 1 C px
178 -2.213859 7 H s 43 2.093647 2 C s
Vector 83 Occ=0.000000D+00 E= 6.777146D-02
MO Center= -8.8D-01, -1.2D+00, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 3.696732 12 N s 16 -3.589303 1 C py
266 3.575751 11 N s 237 3.548590 10 C s
101 -3.146661 4 C s 44 3.045279 2 C px
103 -2.992939 4 C py 162 -2.583387 6 C pz
46 -2.539385 2 C pz 45 -2.483993 2 C py
Vector 84 Occ=0.000000D+00 E= 7.054693D-02
MO Center= -6.7D-02, -7.5D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.698972 1 C py 295 -2.977049 12 N s
372 -2.045977 15 H s 46 1.979841 2 C pz
353 1.918307 14 N s 101 1.857427 4 C s
103 1.809575 4 C py 162 1.810225 6 C pz
75 -1.602372 3 C pz 266 1.544896 11 N s
Vector 85 Occ=0.000000D+00 E= 7.470572D-02
MO Center= 8.3D-02, -1.2D+00, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.774748 5 C py 188 3.124820 8 H s
295 -2.966847 12 N s 44 -2.480224 2 C px
266 -2.401825 11 N s 16 2.374690 1 C py
392 2.363930 17 H s 101 2.275688 4 C s
382 -2.267940 16 H s 161 -2.229031 6 C py
Vector 86 Occ=0.000000D+00 E= 8.194116D-02
MO Center= -6.0D-02, 4.1D-02, -4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.802914 1 C py 160 -4.562566 6 C px
208 -3.451564 9 N s 101 3.252102 4 C s
73 -2.394992 3 C px 178 -2.302067 7 H s
132 2.244216 5 C py 103 2.136188 4 C py
382 2.119219 16 H s 353 1.794084 14 N s
Vector 87 Occ=0.000000D+00 E= 8.749319D-02
MO Center= 4.7D-03, -9.9D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.664752 10 C s 16 -5.107944 1 C py
101 -4.176940 4 C s 208 -3.383456 9 N s
104 2.591781 4 C pz 266 2.411277 11 N s
239 -2.023854 10 C py 17 1.800926 1 C pz
178 -1.697910 7 H s 269 -1.700384 11 N pz
Vector 88 Occ=0.000000D+00 E= 8.973842D-02
MO Center= -8.8D-01, -1.1D+00, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.037928 14 N s 295 -4.572099 12 N s
237 3.851281 10 C s 160 -3.248550 6 C px
131 3.195971 5 C px 162 3.155387 6 C pz
567 3.076624 24 O s 208 -2.588534 9 N s
102 -2.527496 4 C px 188 -2.500833 8 H s
Vector 89 Occ=0.000000D+00 E= 9.412610D-02
MO Center= 3.1D-01, -9.9D-01, -6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.346580 1 C py 101 7.498159 4 C s
266 -6.674469 11 N s 208 -6.587361 9 N s
188 -6.464629 8 H s 353 -6.439230 14 N s
103 6.094519 4 C py 131 4.909210 5 C px
44 4.824856 2 C px 161 3.614473 6 C py
Vector 90 Occ=0.000000D+00 E= 9.802623D-02
MO Center= -5.6D-01, -4.3D-01, -8.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.044416 10 C s 15 -6.509761 1 C px
16 -5.899975 1 C py 73 -4.914869 3 C px
131 -4.857735 5 C px 101 -4.698553 4 C s
178 -4.680442 7 H s 160 4.460700 6 C px
74 -3.974809 3 C py 188 3.887934 8 H s
Vector 91 Occ=0.000000D+00 E= 1.035082D-01
MO Center= -2.6D-02, -1.2D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.974397 5 C px 73 6.871126 3 C px
178 5.924515 7 H s 188 -5.265072 8 H s
160 -3.465317 6 C px 102 -3.387136 4 C px
74 3.302511 3 C py 237 3.044001 10 C s
15 2.878400 1 C px 208 -2.605542 9 N s
Vector 92 Occ=0.000000D+00 E= 1.069069D-01
MO Center= 3.7D-01, 5.3D-02, -7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.104673 18 O s 295 3.855908 12 N s
266 3.714108 11 N s 353 -3.347680 14 N s
354 -2.795523 14 N px 355 2.526525 14 N py
101 -2.462201 4 C s 470 -2.356164 20 O s
237 -2.308507 10 C s 46 -2.211416 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.109294D-01
MO Center= -9.3D-01, 7.1D-02, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.104737 10 C s 16 6.103308 1 C py
101 5.548143 4 C s 266 -4.930513 11 N s
74 4.640015 3 C py 178 4.333428 7 H s
211 4.200575 9 N pz 73 3.726166 3 C px
103 -3.335069 4 C py 295 3.218974 12 N s
Vector 94 Occ=0.000000D+00 E= 1.150255D-01
MO Center= -5.3D-01, -8.3D-01, -2.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.629259 10 C s 101 -6.498812 4 C s
131 -6.465225 5 C px 160 6.106499 6 C px
188 5.234130 8 H s 178 5.181314 7 H s
208 -4.982248 9 N s 266 4.655329 11 N s
14 -4.597617 1 C s 295 -3.686480 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168541D-01
MO Center= -2.1D-01, 3.9D-01, -5.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.448948 10 C s 295 -3.944746 12 N s
382 -3.733640 16 H s 268 3.395239 11 N py
266 -3.319489 11 N s 499 -2.919077 21 O s
17 2.878325 1 C pz 103 2.869312 4 C py
211 2.839244 9 N pz 45 2.733608 2 C py
Vector 96 Occ=0.000000D+00 E= 1.236167D-01
MO Center= 4.8D-01, 4.2D-04, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.177210 11 N py 470 5.092816 20 O s
353 4.428137 14 N s 101 4.079796 4 C s
16 3.845667 1 C py 499 -3.598647 21 O s
237 -3.469825 10 C s 15 3.363134 1 C px
160 -3.346830 6 C px 266 -3.217903 11 N s
Vector 97 Occ=0.000000D+00 E= 1.295382D-01
MO Center= -3.9D-01, 1.0D+00, -8.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.216955 9 N s 17 -7.417198 1 C pz
266 -6.966014 11 N s 46 5.477366 2 C pz
382 -5.366385 16 H s 162 5.311362 6 C pz
16 -4.940968 1 C py 237 -4.553621 10 C s
372 4.535094 15 H s 211 4.088744 9 N pz
Vector 98 Occ=0.000000D+00 E= 1.342617D-01
MO Center= -2.5D-01, 1.9D-01, -5.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.586745 1 C py 101 17.393225 4 C s
208 -7.921253 9 N s 237 -7.814291 10 C s
160 -7.693510 6 C px 266 -7.574252 11 N s
132 7.240732 5 C py 44 5.591764 2 C px
295 5.358260 12 N s 159 -5.225212 6 C s
Vector 99 Occ=0.000000D+00 E= 1.352392D-01
MO Center= -6.4D-01, -2.9D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.117492 2 C px 15 -6.269570 1 C px
237 5.748512 10 C s 567 -5.111696 24 O s
538 4.820532 23 O s 45 -4.677374 2 C py
103 -4.679686 4 C py 73 -4.488014 3 C px
160 4.272138 6 C px 296 -4.259248 12 N px
Vector 100 Occ=0.000000D+00 E= 1.365667D-01
MO Center= -3.2D-01, 5.6D-01, -1.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.574894 11 N s 16 -11.164640 1 C py
101 -11.147727 4 C s 208 -7.186265 9 N s
162 5.454736 6 C pz 382 5.156572 16 H s
237 5.044693 10 C s 269 -4.277757 11 N pz
43 4.188672 2 C s 133 -4.064111 5 C pz
Vector 101 Occ=0.000000D+00 E= 1.464749D-01
MO Center= -6.4D-01, 8.2D-01, -3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.501970 1 C py 208 -10.952630 9 N s
160 -10.279753 6 C px 101 9.618725 4 C s
353 8.265596 14 N s 237 -7.981082 10 C s
15 6.701249 1 C px 74 5.287783 3 C py
43 -4.961504 2 C s 162 4.483775 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.482677D-01
MO Center= -3.5D-01, -2.8D-01, -3.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.718753 1 C py 101 10.773425 4 C s
44 9.706067 2 C px 15 -8.411293 1 C px
132 7.421022 5 C py 237 -6.999109 10 C s
266 -6.008450 11 N s 160 5.956479 6 C px
102 5.857643 4 C px 159 -5.586177 6 C s
Vector 103 Occ=0.000000D+00 E= 1.552019D-01
MO Center= -1.7D-01, -4.2D-01, 2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.485985 14 N s 160 -7.047693 6 C px
131 5.129469 5 C px 103 4.467826 4 C py
268 4.477696 11 N py 470 4.367572 20 O s
15 4.312629 1 C px 208 -4.271102 9 N s
499 -4.233968 21 O s 188 -4.176978 8 H s
Vector 104 Occ=0.000000D+00 E= 1.556642D-01
MO Center= 3.2D-01, 2.4D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.597122 11 N s 353 8.421400 14 N s
208 -7.548699 9 N s 237 -7.525747 10 C s
44 4.424523 2 C px 499 -4.425021 21 O s
470 4.255909 20 O s 269 -4.148885 11 N pz
567 -4.149379 24 O s 295 3.681571 12 N s
Vector 105 Occ=0.000000D+00 E= 1.579642D-01
MO Center= 4.1D-01, 6.5D-01, -9.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.748791 2 C py 16 -6.374657 1 C py
441 -5.607806 19 O s 44 -5.204252 2 C px
101 -5.200909 4 C s 392 -4.944126 17 H s
74 -4.870552 3 C py 295 -4.456899 12 N s
132 -4.199354 5 C py 353 4.171494 14 N s
Vector 106 Occ=0.000000D+00 E= 1.661337D-01
MO Center= -3.0D-01, 3.2D-01, -2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.609501 1 C py 101 13.594259 4 C s
295 -9.417114 12 N s 266 -8.796679 11 N s
74 8.084819 3 C py 132 7.318926 5 C py
160 -6.330528 6 C px 237 -5.120845 10 C s
103 -5.047786 4 C py 441 -4.986585 19 O s
Vector 107 Occ=0.000000D+00 E= 1.721698D-01
MO Center= 7.4D-01, 2.6D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.035724 18 O s 46 -5.844175 2 C pz
266 5.364799 11 N s 208 -5.252308 9 N s
355 4.508839 14 N py 538 -4.414039 23 O s
441 -4.067628 19 O s 103 -3.689561 4 C py
237 -3.619820 10 C s 354 -3.479974 14 N px
Vector 108 Occ=0.000000D+00 E= 1.771382D-01
MO Center= -7.2D-01, -3.3D-02, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.060131 6 C px 208 11.924748 9 N s
353 -10.031669 14 N s 266 -8.499249 11 N s
17 -6.166061 1 C pz 15 -5.220651 1 C px
211 4.635598 9 N pz 45 -4.115147 2 C py
412 4.055422 18 O s 44 3.828844 2 C px
Vector 109 Occ=0.000000D+00 E= 1.811112D-01
MO Center= -2.7D-01, -1.4D+00, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.215577 12 N s 44 10.292398 2 C px
103 -9.561100 4 C py 45 -8.668294 2 C py
266 7.958286 11 N s 162 -7.110363 6 C pz
74 7.025309 3 C py 17 6.842020 1 C pz
353 -6.630904 14 N s 46 -6.514586 2 C pz
Vector 110 Occ=0.000000D+00 E= 1.827081D-01
MO Center= -4.2D-01, -5.0D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.279471 12 N s 44 13.917645 2 C px
16 13.436796 1 C py 266 -12.491008 11 N s
101 12.395814 4 C s 237 -8.424690 10 C s
46 -7.452445 2 C pz 159 -6.967772 6 C s
43 -6.548441 2 C s 538 -6.117138 23 O s
Vector 111 Occ=0.000000D+00 E= 1.854048D-01
MO Center= -2.0D-01, -8.4D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.869008 1 C pz 208 -9.517173 9 N s
16 9.428173 1 C py 162 -8.006224 6 C pz
101 7.269476 4 C s 15 7.000324 1 C px
46 -6.719633 2 C pz 355 -5.655521 14 N py
441 5.281915 19 O s 353 -5.052717 14 N s
Vector 112 Occ=0.000000D+00 E= 1.861180D-01
MO Center= -1.9D-01, -6.5D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.893767 6 C px 353 -12.441146 14 N s
295 7.187586 12 N s 16 -6.983915 1 C py
15 -6.393265 1 C px 44 6.061678 2 C px
74 -6.028433 3 C py 132 -5.693155 5 C py
161 5.312080 6 C py 162 -5.161525 6 C pz
Vector 113 Occ=0.000000D+00 E= 1.960733D-01
MO Center= -1.7D-01, 6.1D-01, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.850904 10 C s 266 14.091102 11 N s
101 -13.097137 4 C s 16 -12.174124 1 C py
208 -11.458999 9 N s 160 9.824437 6 C px
353 -9.159250 14 N s 162 -7.584478 6 C pz
132 -6.363479 5 C py 17 5.836382 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085740D-01
MO Center= 9.7D-01, -1.9D-01, 9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.495690 1 C py 353 -17.296554 14 N s
101 16.465386 4 C s 266 -11.806540 11 N s
237 -8.814346 10 C s 160 8.738166 6 C px
72 7.452508 3 C s 295 -7.185315 12 N s
132 7.082495 5 C py 268 7.004667 11 N py
Vector 115 Occ=0.000000D+00 E= 2.095902D-01
MO Center= 1.2D-01, -1.3D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.480015 1 C py 101 10.246440 4 C s
208 -8.115268 9 N s 237 -6.338342 10 C s
295 -5.001521 12 N s 74 4.721729 3 C py
132 4.603664 5 C py 160 -4.357180 6 C px
382 -3.472171 16 H s 14 3.110877 1 C s
Vector 116 Occ=0.000000D+00 E= 2.150827D-01
MO Center= -8.7D-02, -2.4D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.791300 1 C py 17 -10.037170 1 C pz
101 9.352720 4 C s 266 -6.916623 11 N s
295 6.578931 12 N s 162 5.917101 6 C pz
46 5.792123 2 C pz 44 5.699350 2 C px
353 -5.314557 14 N s 132 4.246027 5 C py
Vector 117 Occ=0.000000D+00 E= 2.191089D-01
MO Center= 3.6D-01, -6.9D-01, -2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.231097 2 C px 295 9.868202 12 N s
15 -6.824887 1 C px 45 -5.625477 2 C py
188 -5.251854 8 H s 46 -5.145422 2 C pz
131 4.855816 5 C px 159 -4.667646 6 C s
16 4.508995 1 C py 160 4.447731 6 C px
Vector 118 Occ=0.000000D+00 E= 2.245765D-01
MO Center= 5.2D-02, -3.6D-01, -5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.147667 1 C py 101 11.221059 4 C s
44 8.686254 2 C px 266 -6.592852 11 N s
74 6.444624 3 C py 353 6.060610 14 N s
237 -5.984368 10 C s 159 -4.828328 6 C s
208 -4.825540 9 N s 295 4.588180 12 N s
Vector 119 Occ=0.000000D+00 E= 2.278758D-01
MO Center= -1.8D-01, -3.6D-01, 3.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.612617 1 C py 15 -8.549738 1 C px
101 8.370992 4 C s 17 -8.326852 1 C pz
266 -8.327380 11 N s 44 7.098398 2 C px
46 6.693222 2 C pz 160 6.286327 6 C px
159 -5.751153 6 C s 178 5.248148 7 H s
Vector 120 Occ=0.000000D+00 E= 2.314788D-01
MO Center= -3.2D-01, 6.1D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.515229 14 N s 237 7.398015 10 C s
17 -7.118151 1 C pz 160 -6.882121 6 C px
162 5.603628 6 C pz 161 -5.156756 6 C py
470 -5.088767 20 O s 295 5.000862 12 N s
268 -4.666740 11 N py 266 -4.459468 11 N s
Vector 121 Occ=0.000000D+00 E= 2.396942D-01
MO Center= -2.0D-01, 7.3D-02, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.710363 6 C px 16 -12.766933 1 C py
101 -9.875385 4 C s 353 -9.313911 14 N s
15 -8.826215 1 C px 131 -6.692109 5 C px
43 6.390636 2 C s 161 4.424502 6 C py
132 -4.215404 5 C py 44 4.020741 2 C px
Vector 122 Occ=0.000000D+00 E= 2.428124D-01
MO Center= -6.8D-01, -1.3D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.049651 1 C py 237 -10.778170 10 C s
45 10.689188 2 C py 103 9.167896 4 C py
101 6.869544 4 C s 297 -5.971806 12 N py
74 -5.725656 3 C py 208 -4.915223 9 N s
132 4.538224 5 C py 295 -4.211704 12 N s
Vector 123 Occ=0.000000D+00 E= 2.500293D-01
MO Center= -9.6D-01, 2.3D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.015831 1 C px 44 -9.104900 2 C px
101 -7.507690 4 C s 16 -7.235615 1 C py
237 5.701566 10 C s 73 5.460041 3 C px
296 4.993473 12 N px 266 4.886490 11 N s
132 -4.816443 5 C py 160 -3.927999 6 C px
Vector 124 Occ=0.000000D+00 E= 2.516625D-01
MO Center= -5.0D-01, -1.6D-02, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.694047 10 C s 17 10.615877 1 C pz
16 -9.959216 1 C py 101 -9.331172 4 C s
162 -9.255609 6 C pz 295 -6.965881 12 N s
297 -6.810096 12 N py 74 -5.836275 3 C py
538 5.753083 23 O s 44 -5.649436 2 C px
Vector 125 Occ=0.000000D+00 E= 2.585530D-01
MO Center= 3.7D-01, -1.0D+00, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.009452 11 N s 16 -14.067724 1 C py
101 -13.593743 4 C s 132 -11.478517 5 C py
17 -8.290892 1 C pz 237 -7.532951 10 C s
43 7.459850 2 C s 74 -6.784385 3 C py
159 6.390327 6 C s 160 5.753782 6 C px
Vector 126 Occ=0.000000D+00 E= 2.602724D-01
MO Center= 6.7D-02, -1.8D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.457930 1 C py 101 23.737947 4 C s
208 -19.940087 9 N s 17 13.185190 1 C pz
237 -12.837674 10 C s 160 -12.525823 6 C px
15 11.482720 1 C px 131 10.881319 5 C px
74 10.555385 3 C py 46 -9.524244 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.627097D-01
MO Center= -2.7D-01, -5.6D-01, 1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.996067 1 C py 101 12.074360 4 C s
237 -11.509947 10 C s 295 -8.833056 12 N s
266 -8.129689 11 N s 45 6.263889 2 C py
15 -5.714435 1 C px 132 5.685578 5 C py
103 4.876284 4 C py 102 4.522755 4 C px
Vector 128 Occ=0.000000D+00 E= 2.696630D-01
MO Center= -1.6D-02, 4.1D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.528505 9 N s 237 -12.396977 10 C s
44 -8.215225 2 C px 266 -7.345506 11 N s
295 -7.184999 12 N s 15 6.775729 1 C px
233 -4.951410 10 C s 73 4.460362 3 C px
132 -4.369136 5 C py 160 -3.593969 6 C px
Vector 129 Occ=0.000000D+00 E= 2.781249D-01
MO Center= -3.3D-01, 1.6D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.629268 1 C pz 46 -13.778219 2 C pz
162 -12.200578 6 C pz 295 9.012673 12 N s
237 -8.007332 10 C s 266 -7.590753 11 N s
353 -7.348928 14 N s 101 6.276649 4 C s
15 6.244076 1 C px 16 6.182534 1 C py
Vector 130 Occ=0.000000D+00 E= 2.794779D-01
MO Center= 8.7D-02, -1.0D+00, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.841541 9 N s 44 -5.561191 2 C px
16 -4.739133 1 C py 499 4.510490 21 O s
266 -4.483813 11 N s 297 4.481182 12 N py
104 4.341858 4 C pz 103 -4.181429 4 C py
161 -4.143343 6 C py 15 4.120054 1 C px
Vector 131 Occ=0.000000D+00 E= 2.863300D-01
MO Center= -2.2D-02, 2.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.857036 9 N s 16 -16.348780 1 C py
15 -14.799231 1 C px 353 14.802842 14 N s
101 -14.165858 4 C s 161 -10.477402 6 C py
131 -7.608572 5 C px 160 7.088296 6 C px
355 6.956633 14 N py 233 -6.419291 10 C s
Vector 132 Occ=0.000000D+00 E= 2.905263D-01
MO Center= 4.6D-01, -3.0D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.359893 14 N s 161 -8.334409 6 C py
441 -6.924663 19 O s 355 6.803478 14 N py
14 -6.272478 1 C s 237 5.884793 10 C s
73 5.805461 3 C px 162 5.334271 6 C pz
72 -5.288985 3 C s 268 -5.154351 11 N py
Vector 133 Occ=0.000000D+00 E= 2.929423D-01
MO Center= -1.2D-01, -6.4D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 8.221415 3 C px 353 -7.992694 14 N s
15 6.493325 1 C px 16 -6.006581 1 C py
295 5.765059 12 N s 208 5.410535 9 N s
101 -4.996349 4 C s 178 4.813111 7 H s
131 4.462630 5 C px 155 4.477463 6 C s
Vector 134 Occ=0.000000D+00 E= 2.951164D-01
MO Center= -2.6D-01, -1.2D+00, -7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.191240 5 C px 73 9.933082 3 C px
266 8.551092 11 N s 102 -8.168842 4 C px
188 -7.905985 8 H s 160 -6.909030 6 C px
132 -5.714912 5 C py 44 -5.637049 2 C px
208 -5.586663 9 N s 103 4.971976 4 C py
Vector 135 Occ=0.000000D+00 E= 2.978915D-01
MO Center= -1.1D+00, -8.7D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.530916 1 C py 101 15.486260 4 C s
208 -14.398679 9 N s 15 11.840719 1 C px
295 11.640387 12 N s 160 -10.579336 6 C px
43 -8.721091 2 C s 131 6.774645 5 C px
237 -6.562173 10 C s 74 5.917279 3 C py
Vector 136 Occ=0.000000D+00 E= 3.025048D-01
MO Center= 5.3D-01, -6.0D-01, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.818905 1 C px 353 -7.672364 14 N s
160 -5.878431 6 C px 44 -5.202789 2 C px
355 4.919225 14 N py 412 4.896846 18 O s
266 -4.418133 11 N s 354 3.780709 14 N px
10 -3.559309 1 C s 298 -3.478344 12 N pz
Vector 137 Occ=0.000000D+00 E= 3.120841D-01
MO Center= 9.1D-01, 7.2D-01, 6.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.451025 9 N s 266 -12.816846 11 N s
353 6.333248 14 N s 237 -6.214003 10 C s
269 5.015628 11 N pz 268 4.130001 11 N py
412 -3.781912 18 O s 101 3.001190 4 C s
470 2.776698 20 O s 267 2.689020 11 N px
Vector 138 Occ=0.000000D+00 E= 3.143262D-01
MO Center= -6.2D-01, 8.8D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.077078 9 N s 266 -11.648842 11 N s
295 10.390161 12 N s 237 -6.287295 10 C s
39 -5.260807 2 C s 15 5.174307 1 C px
209 5.149462 9 N px 44 -4.989199 2 C px
211 4.839093 9 N pz 296 4.834418 12 N px
Vector 139 Occ=0.000000D+00 E= 3.152509D-01
MO Center= -3.5D-01, -4.8D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.046158 1 C py 101 12.743292 4 C s
208 -10.663656 9 N s 160 -10.528929 6 C px
15 9.812407 1 C px 43 -9.571898 2 C s
296 8.815014 12 N px 295 8.721847 12 N s
74 8.368289 3 C py 353 8.068581 14 N s
Vector 140 Occ=0.000000D+00 E= 3.179878D-01
MO Center= 5.1D-01, -3.2D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.196312 11 N s 210 -7.906164 9 N py
161 -6.695907 6 C py 354 6.588571 14 N px
101 -6.171408 4 C s 45 5.341175 2 C py
324 5.100274 13 O s 295 -5.020764 12 N s
16 -4.631275 1 C py 73 -4.547834 3 C px
Vector 141 Occ=0.000000D+00 E= 3.218314D-01
MO Center= 1.2D-01, 2.5D-01, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.580678 9 N s 266 -9.906435 11 N s
44 9.774753 2 C px 15 -9.213220 1 C px
17 -8.931518 1 C pz 161 -7.245722 6 C py
45 -7.074460 2 C py 269 6.684847 11 N pz
295 6.568791 12 N s 160 6.441844 6 C px
Vector 142 Occ=0.000000D+00 E= 3.253430D-01
MO Center= 4.0D-01, 8.6D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 39.000757 11 N s 208 -19.152000 9 N s
211 -12.667388 9 N pz 101 -10.939430 4 C s
161 -9.845599 6 C py 269 -8.892418 11 N pz
268 -8.377323 11 N py 103 -6.263302 4 C py
210 -5.555150 9 N py 14 -5.391029 1 C s
Vector 143 Occ=0.000000D+00 E= 3.325181D-01
MO Center= 1.2D-01, 1.4D+00, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.321777 11 N s 237 -8.532149 10 C s
295 7.313008 12 N s 101 -6.817756 4 C s
211 -6.695725 9 N pz 16 -5.411400 1 C py
131 -4.440665 5 C px 160 4.200725 6 C px
240 -3.899565 10 C pz 17 3.497545 1 C pz
Vector 144 Occ=0.000000D+00 E= 3.356371D-01
MO Center= -5.6D-01, 1.2D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.593416 9 N py 237 -12.742800 10 C s
101 11.815345 4 C s 266 -11.046612 11 N s
160 -8.661851 6 C px 353 8.536223 14 N s
45 8.079923 2 C py 10 7.537759 1 C s
16 7.488992 1 C py 44 7.375896 2 C px
Vector 145 Occ=0.000000D+00 E= 3.394984D-01
MO Center= -4.9D-01, -7.6D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.772831 11 N s 74 6.898649 3 C py
15 5.267850 1 C px 295 -5.229582 12 N s
160 -4.762642 6 C px 353 -4.553346 14 N s
441 4.477983 19 O s 355 -4.417579 14 N py
162 -4.113124 6 C pz 45 -3.967580 2 C py
Vector 146 Occ=0.000000D+00 E= 3.471218D-01
MO Center= 7.2D-01, -2.0D-01, 6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 41.624138 11 N s 101 -34.324811 4 C s
16 -33.553364 1 C py 160 15.360075 6 C px
14 -10.825181 1 C s 211 -10.534934 9 N pz
43 10.413033 2 C s 159 9.215645 6 C s
132 -8.884368 5 C py 297 7.872383 12 N py
Vector 147 Occ=0.000000D+00 E= 3.483424D-01
MO Center= -3.5D-02, -2.5D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.359174 10 C s 16 -13.328067 1 C py
101 -10.183945 4 C s 353 -9.458061 14 N s
15 8.831099 1 C px 208 8.184186 9 N s
44 -7.916821 2 C px 355 -7.024832 14 N py
441 6.724967 19 O s 354 6.035209 14 N px
Vector 148 Occ=0.000000D+00 E= 3.556993D-01
MO Center= 5.6D-01, -4.2D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.326653 6 C px 16 -12.899046 1 C py
208 8.045573 9 N s 101 -6.843469 4 C s
43 5.960659 2 C s 103 -5.826274 4 C py
324 -5.636646 13 O s 15 -5.391231 1 C px
131 -5.177148 5 C px 355 5.179845 14 N py
Vector 149 Occ=0.000000D+00 E= 3.610705D-01
MO Center= -1.1D+00, -4.2D-02, -7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.870204 11 N s 44 16.096246 2 C px
16 14.146344 1 C py 208 -13.930254 9 N s
45 -11.970121 2 C py 353 11.790923 14 N s
15 -10.316032 1 C px 159 -9.877263 6 C s
74 6.781019 3 C py 161 -6.346274 6 C py
Vector 150 Occ=0.000000D+00 E= 3.629999D-01
MO Center= 2.7D-01, 8.1D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.310246 11 N s 208 -18.516070 9 N s
211 -13.601875 9 N pz 295 11.929548 12 N s
101 -11.534585 4 C s 160 -9.241735 6 C px
268 -9.066989 11 N py 45 -8.468548 2 C py
103 -7.537422 4 C py 14 -7.260849 1 C s
Vector 151 Occ=0.000000D+00 E= 3.692506D-01
MO Center= 1.8D-01, 2.5D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.304412 1 C py 237 -11.809211 10 C s
101 11.008137 4 C s 208 -10.368335 9 N s
160 -8.552675 6 C px 45 7.798803 2 C py
353 6.185993 14 N s 103 5.968883 4 C py
412 -5.752425 18 O s 210 -5.521797 9 N py
Vector 152 Occ=0.000000D+00 E= 3.714631D-01
MO Center= 6.1D-02, 3.2D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.246655 11 N s 103 -12.884029 4 C py
16 -12.800354 1 C py 297 10.782094 12 N py
161 -10.568048 6 C py 101 -9.465262 4 C s
538 -9.121579 23 O s 295 8.901530 12 N s
45 -6.533456 2 C py 74 5.306686 3 C py
Vector 153 Occ=0.000000D+00 E= 3.781476D-01
MO Center= -2.7D-01, -4.1D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.470103 1 C py 295 -12.417665 12 N s
45 12.177604 2 C py 103 12.057126 4 C py
208 -9.317255 9 N s 74 -7.539216 3 C py
101 7.290626 4 C s 355 -6.458616 14 N py
44 -6.423705 2 C px 17 6.122796 1 C pz
Vector 154 Occ=0.000000D+00 E= 3.838161D-01
MO Center= 1.0D-01, 9.2D-01, 6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 31.401590 1 C py 101 31.194148 4 C s
208 -26.256326 9 N s 266 -25.412489 11 N s
103 13.972180 4 C py 45 12.016021 2 C py
237 -11.141369 10 C s 72 10.825450 3 C s
14 10.157034 1 C s 353 -9.641889 14 N s
Vector 155 Occ=0.000000D+00 E= 3.885930D-01
MO Center= 1.4D-01, 7.1D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 49.689255 11 N s 101 -38.583204 4 C s
16 -33.061229 1 C py 237 18.424000 10 C s
211 -17.363542 9 N pz 208 -16.408503 9 N s
132 -13.706250 5 C py 268 -13.385828 11 N py
44 -12.958522 2 C px 14 -12.423359 1 C s
Vector 156 Occ=0.000000D+00 E= 3.936138D-01
MO Center= -7.3D-01, -4.1D-02, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.852184 1 C py 101 26.887046 4 C s
295 25.051707 12 N s 160 -19.366259 6 C px
43 -13.794472 2 C s 353 12.194154 14 N s
208 -12.012984 9 N s 567 -11.478050 24 O s
266 -11.124625 11 N s 15 10.652772 1 C px
Vector 157 Occ=0.000000D+00 E= 4.015029D-01
MO Center= 5.3D-01, 5.5D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.318041 1 C py 208 -21.443558 9 N s
353 -15.435006 14 N s 101 13.701870 4 C s
470 -10.897277 20 O s 160 -9.513298 6 C px
15 9.004834 1 C px 268 -8.140658 11 N py
266 8.058991 11 N s 17 7.892578 1 C pz
Vector 158 Occ=0.000000D+00 E= 4.098231D-01
MO Center= 5.7D-01, 7.6D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 26.042978 14 N s 208 -25.776471 9 N s
16 17.682313 1 C py 266 12.982129 11 N s
101 11.125124 4 C s 160 -10.948563 6 C px
441 -10.915079 19 O s 17 10.014358 1 C pz
44 9.591372 2 C px 267 -8.735117 11 N px
Vector 159 Occ=0.000000D+00 E= 4.147242D-01
MO Center= -7.4D-01, 6.1D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.922028 12 N s 44 18.439273 2 C px
15 -16.850304 1 C px 160 16.367299 6 C px
208 12.511809 9 N s 296 -12.085075 12 N px
567 -11.186907 24 O s 237 10.071507 10 C s
45 -9.805727 2 C py 101 -9.805240 4 C s
Vector 160 Occ=0.000000D+00 E= 4.175133D-01
MO Center= 6.2D-01, 1.9D-01, -5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.166773 14 N s 208 23.851572 9 N s
16 -16.859345 1 C py 101 -12.046895 4 C s
237 11.753676 10 C s 266 -10.986438 11 N s
295 10.445841 12 N s 412 -9.518658 18 O s
269 9.187570 11 N pz 441 -7.750168 19 O s
Vector 161 Occ=0.000000D+00 E= 4.273339D-01
MO Center= -3.3D-01, 1.7D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.795835 11 N s 101 -14.740237 4 C s
16 -13.172979 1 C py 211 -12.111142 9 N pz
353 -11.357539 14 N s 295 10.942378 12 N s
160 10.452622 6 C px 210 9.552635 9 N py
567 -9.171602 24 O s 17 8.210817 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.383501D-01
MO Center= -4.0D-01, -4.1D-03, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.230085 11 N s 160 -9.983364 6 C px
44 -8.904029 2 C px 15 8.833327 1 C px
237 -8.241159 10 C s 17 -7.591921 1 C pz
162 6.925252 6 C pz 68 5.514775 3 C s
356 -5.048197 14 N pz 46 5.015344 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.448712D-01
MO Center= 6.5D-02, -9.0D-02, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.348611 4 C s 16 13.064235 1 C py
266 -12.712332 11 N s 470 -9.389506 20 O s
499 9.138321 21 O s 74 8.855275 3 C py
39 -7.552390 2 C s 155 -7.472638 6 C s
160 -7.093931 6 C px 132 6.603478 5 C py
Vector 164 Occ=0.000000D+00 E= 4.480724D-01
MO Center= -3.0D-02, 1.4D-01, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.921654 11 N s 470 -15.760107 20 O s
44 -14.158595 2 C px 101 -12.520110 4 C s
160 -9.982633 6 C px 46 8.996621 2 C pz
15 8.900068 1 C px 17 -8.913765 1 C pz
74 -8.848325 3 C py 353 7.110452 14 N s
Vector 165 Occ=0.000000D+00 E= 4.594041D-01
MO Center= -1.3D-01, -4.9D-01, 8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.334693 1 C py 101 14.333907 4 C s
208 -13.387507 9 N s 441 9.707235 19 O s
237 -6.047404 10 C s 538 -5.674971 23 O s
355 -5.553620 14 N py 324 -5.252448 13 O s
72 5.171448 3 C s 74 4.465739 3 C py
Vector 166 Occ=0.000000D+00 E= 4.645747D-01
MO Center= 1.1D-01, -7.4D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.639084 12 N s 266 12.496574 11 N s
353 10.479307 14 N s 441 -9.971702 19 O s
237 -9.725031 10 C s 499 -8.890168 21 O s
10 -8.623161 1 C s 538 -7.696372 23 O s
68 -7.213226 3 C s 160 -6.802953 6 C px
Vector 167 Occ=0.000000D+00 E= 4.671050D-01
MO Center= -1.1D+00, -1.4D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 15.383214 23 O s 295 -12.833372 12 N s
208 -8.928923 9 N s 45 8.014884 2 C py
567 -8.049366 24 O s 160 -7.658347 6 C px
297 -7.670673 12 N py 44 -7.612475 2 C px
298 -6.898386 12 N pz 15 6.582666 1 C px
Vector 168 Occ=0.000000D+00 E= 4.762929D-01
MO Center= -2.3D-03, 3.0D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.638636 9 N py 538 12.526552 23 O s
353 11.064842 14 N s 16 9.037338 1 C py
160 -8.978600 6 C px 101 8.523137 4 C s
268 -8.513701 11 N py 295 -7.975976 12 N s
297 -7.401770 12 N py 211 -7.357361 9 N pz
Vector 169 Occ=0.000000D+00 E= 4.780960D-01
MO Center= -2.3D-01, -6.3D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.294965 19 O s 567 -12.588768 24 O s
295 12.249499 12 N s 44 10.478394 2 C px
68 -8.568650 3 C s 297 -8.023849 12 N py
353 -7.830382 14 N s 412 -7.826673 18 O s
538 7.277037 23 O s 16 7.072743 1 C py
Vector 170 Occ=0.000000D+00 E= 4.828069D-01
MO Center= 3.8D-01, -2.5D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.360540 11 N s 412 -15.969423 18 O s
160 -13.233409 6 C px 208 -11.348912 9 N s
441 10.704713 19 O s 353 10.493381 14 N s
15 10.420515 1 C px 470 -10.326910 20 O s
567 10.029432 24 O s 355 -9.439628 14 N py
Vector 171 Occ=0.000000D+00 E= 4.940706D-01
MO Center= -4.2D-01, 4.0D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.203531 11 N s 16 -23.030015 1 C py
101 -21.516633 4 C s 499 -16.159347 21 O s
268 11.496604 11 N py 470 10.060693 20 O s
538 9.609188 23 O s 567 -9.500068 24 O s
210 -9.247166 9 N py 237 9.145305 10 C s
Vector 172 Occ=0.000000D+00 E= 5.014599D-01
MO Center= -3.6D-01, 3.5D-01, 4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
567 11.921951 24 O s 499 -11.549953 21 O s
266 8.853295 11 N s 101 -8.798532 4 C s
237 8.721187 10 C s 16 -8.586203 1 C py
295 -8.501499 12 N s 470 8.490728 20 O s
44 -7.472791 2 C px 10 6.838211 1 C s
center of mass
--------------
x = -0.06462168 y = -0.02934148 z = 0.03059732
moments of inertia (a.u.)
------------------
4069.869969881639 -147.296863449921 567.170405810781
-147.296863449921 3679.565048789847 -531.508462212141
567.170405810781 -531.508462212141 6150.088345648996
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.207603 4.928106 4.928106 -10.063815
1 0 1 0 -2.199623 1.665593 1.665593 -5.530809
1 0 0 1 -1.567279 -0.300991 -0.300991 -0.965298
2 2 0 0 -88.911943 -774.634704 -774.634704 1460.357465
2 1 1 0 -5.094059 -35.673377 -35.673377 66.252695
2 1 0 1 0.829931 142.821803 142.821803 -284.813675
2 0 2 0 -67.772789 -900.759682 -900.759682 1733.746574
2 0 1 1 -3.862807 -129.394207 -129.394207 254.925606
2 0 0 2 -79.388561 -246.395777 -246.395777 413.402994
Line search:
step= 1.00 grad=-6.3D-06 hess= 8.0D-07 energy= -1015.931771 mode=downhill
new step= 3.96 predicted energy= -1015.931778
--------
Step 28
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07518957 0.06430836 -0.17395678
2 C 6.0000 -1.27697814 -0.59586627 0.12123699
3 C 6.0000 -1.41768784 -1.96897258 0.05445467
4 C 6.0000 -0.32024512 -2.75362739 -0.28583898
5 C 6.0000 0.89242592 -2.14411320 -0.58890660
6 C 6.0000 0.98372164 -0.76421345 -0.55608406
7 H 1.0000 -2.36896511 -2.42780281 0.27242243
8 H 1.0000 1.76848137 -2.72178041 -0.84573104
9 N 7.0000 0.07554749 1.46769897 -0.10332444
10 C 6.0000 -0.41129015 2.39342310 -1.12017580
11 N 7.0000 0.48207018 1.99048848 1.11037284
12 N 7.0000 -2.48646961 0.16042716 0.52641467
13 O 8.0000 -0.50060614 -4.09499443 -0.30655170
14 N 7.0000 2.28870136 -0.19086355 -0.95223906
15 H 1.0000 -1.31994236 2.89577205 -0.79107756
16 H 1.0000 -0.60153191 1.81205350 -2.01732649
17 H 1.0000 0.35504612 3.13316437 -1.33548989
18 O 8.0000 3.28615740 -0.80142977 -0.59919497
19 O 8.0000 2.27695059 0.82296515 -1.63276775
20 O 8.0000 0.84159508 1.18739318 1.96266066
21 O 8.0000 0.46595361 3.20640784 1.20881939
22 H 1.0000 0.31913962 -4.54953123 -0.52757346
23 O 8.0000 -2.33247736 1.18426427 1.17229797
24 O 8.0000 -3.56250704 -0.31037499 0.18749533
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.4669611480
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.9772939508 -5.5262874876 -1.0011010817
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.31099E-07
Largest S eigenvalue : 6.01481E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.31D-07 5.36D-07 5.45D-07 2.07D-06 4.23D-06 6.01D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 9467.4
Time prior to 1st pass: 9467.4
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9314359426 -2.44D+03 2.02D-04 2.02D-03 9492.4
d= 0,ls=0.0,diis 2 -1015.9317639416 -3.28D-04 2.09D-05 2.83D-05 9513.8
d= 0,ls=0.0,diis 3 -1015.9317618402 2.10D-06 1.34D-05 7.45D-05 9535.4
d= 0,ls=0.0,diis 4 -1015.9317680368 -6.20D-06 4.48D-06 8.97D-06 9557.1
d= 0,ls=0.0,diis 5 -1015.9317687758 -7.39D-07 1.64D-06 1.21D-06 9578.7
Total DFT energy = -1015.931768775771
One electron energy = -4217.101249938979
Coulomb energy = 1904.568816171469
Exchange-Corr. energy = -127.866296156264
Nuclear repulsion energy = 1424.466961148003
Numeric. integr. density = 131.999979325643
Total iterative time = 111.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023648D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452893 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273989D+00
MO Center= 2.0D+00, -2.7D-02, -8.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.367041 14 N s 404 0.249624 18 O s
433 0.250811 19 O s 349 0.163283 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273338D+00
MO Center= -2.1D+00, 2.6D-01, 4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.367188 12 N s 530 0.251596 23 O s
559 0.249025 24 O s 291 0.160196 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262252D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400971 11 N s 491 0.249120 21 O s
462 0.240402 20 O s
Vector 22 Occ=2.000000D+00 E=-1.129936D+00
MO Center= -3.5D-01, -3.9D+00, -3.3D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505031 13 O s 320 0.349402 13 O s
312 -0.171464 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101547D+00
MO Center= 2.5D+00, -6.0D-02, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.352467 18 O s 433 -0.352023 19 O s
408 0.242445 18 O s 437 -0.242018 19 O s
347 -0.157772 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100659D+00
MO Center= -2.6D+00, 3.2D-01, 5.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.352383 24 O s 530 -0.350629 23 O s
534 -0.246131 23 O s 563 0.244369 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080447D+00
MO Center= 5.8D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.351246 21 O s 462 -0.346900 20 O s
466 -0.256456 20 O s 495 0.254120 21 O s
260 0.202911 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015879D+00
MO Center= 9.5D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401481 9 N s 204 0.244134 9 N s
6 0.179093 1 C s
Vector 27 Occ=2.000000D+00 E=-9.416029D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220447 6 C s 35 0.214001 2 C s
122 0.184514 5 C s 64 0.179977 3 C s
200 -0.155945 9 N s
Vector 28 Occ=2.000000D+00 E=-8.769221D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262394 2 C s 151 -0.256458 6 C s
64 0.164049 3 C s 353 0.164290 14 N s
295 -0.162188 12 N s 122 -0.156858 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349430D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278766 4 C s 6 -0.179563 1 C s
64 0.171480 3 C s 122 0.171613 5 C s
Vector 30 Occ=2.000000D+00 E=-7.738140D-01
MO Center= 1.5D-03, 1.0D+00, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.197532 10 C s 258 -0.195814 11 N s
6 0.174322 1 C s
Vector 31 Occ=2.000000D+00 E=-7.705073D-01
MO Center= -2.4D-01, 1.0D+00, -4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.310320 10 C s 6 -0.191498 1 C s
10 -0.151957 1 C s
Vector 32 Occ=2.000000D+00 E=-7.564190D-01
MO Center= 3.4D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281229 5 C s 64 -0.260858 3 C s
345 -0.160091 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990146D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217903 4 C s 318 0.157502 13 O py
Vector 34 Occ=2.000000D+00 E=-6.491654D-01
MO Center= -2.3D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.144980 12 N s 8 -0.143579 1 C py
151 0.137563 6 C s
Vector 35 Occ=2.000000D+00 E=-6.392780D-01
MO Center= 1.9D-01, -2.7D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219111 14 N s 408 -0.170823 18 O s
404 -0.166256 18 O s 437 -0.165297 19 O s
433 -0.160212 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186231D-01
MO Center= 5.0D-02, -9.4D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.155223 19 O s
Vector 37 Occ=2.000000D+00 E=-5.975174D-01
MO Center= -3.7D-01, -3.7D-01, -7.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.218461 9 N s 534 -0.172437 23 O s
266 -0.156294 11 N s 530 -0.150563 23 O s
Vector 38 Occ=2.000000D+00 E=-5.866042D-01
MO Center= 5.7D-01, 1.4D+00, 1.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.301035 9 N s 466 -0.257566 20 O s
462 -0.237590 20 O s 258 0.232603 11 N s
495 -0.226892 21 O s 491 -0.203571 21 O s
266 -0.191264 11 N s 262 0.155232 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802604D-01
MO Center= 4.4D-02, 6.3D-03, 2.2D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.207841 9 N s 353 0.158525 14 N s
290 0.152282 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.732236D-01
MO Center= -7.1D-01, -3.2D-01, 2.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.198679 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.666900D-01
MO Center= 1.4D-01, 1.4D+00, 7.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271313 11 N px 255 0.178878 11 N px
263 0.165414 11 N px
Vector 42 Occ=2.000000D+00 E=-5.638837D-01
MO Center= 1.7D+00, -1.4D-01, -7.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241654 14 N pz 435 0.166071 19 O py
437 0.160491 19 O s 344 0.159026 14 N pz
408 -0.159449 18 O s
Vector 43 Occ=2.000000D+00 E=-5.582773D-01
MO Center= -1.9D+00, -6.7D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238577 24 O s 559 0.200883 24 O s
288 0.178265 12 N px 560 -0.172524 24 O px
Vector 44 Occ=2.000000D+00 E=-5.547496D-01
MO Center= -5.8D-02, 1.6D+00, 2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.177872 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492577D-01
MO Center= 9.9D-01, -7.6D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202879 14 N py 437 -0.191249 19 O s
408 0.164566 18 O s
Vector 46 Occ=2.000000D+00 E=-5.310809D-01
MO Center= 5.7D-02, -3.8D-01, 6.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.159125 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158189D-01
MO Center= -2.5D-01, 5.8D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.169239 20 O s 495 -0.166640 21 O s
260 0.156745 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870238D-01
MO Center= -5.8D-01, -3.5D-01, -3.6D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155909 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804936D-01
MO Center= -3.2D-01, -2.5D+00, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.231982 13 O pz 101 -0.212083 4 C s
323 0.201628 13 O pz 16 -0.199971 1 C py
96 0.200570 4 C pz 266 0.183552 11 N s
315 0.158053 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720710D-01
MO Center= -5.4D-02, -9.0D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.137360 10 C px 65 0.135047 3 C px
186 0.129874 8 H s
Vector 51 Occ=2.000000D+00 E=-4.578043D-01
MO Center= -3.8D-01, 1.1D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.191436 10 C px 370 -0.170704 15 H s
Vector 52 Occ=2.000000D+00 E=-4.444282D-01
MO Center= -2.3D-01, 1.9D+00, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222252 10 C py 380 -0.205853 16 H s
266 0.173861 11 N s 390 0.170488 17 H s
227 0.159175 10 C py 235 0.151020 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360116D-01
MO Center= -4.1D-01, -3.2D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255308 13 O px 320 -0.221176 13 O s
321 0.200501 13 O px 313 0.178893 13 O px
94 -0.169151 4 C px 98 -0.161002 4 C px
Vector 54 Occ=2.000000D+00 E=-4.149217D-01
MO Center= -2.1D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.259972 11 N s 319 -0.225188 13 O pz
101 -0.212950 4 C s 323 -0.200544 13 O pz
16 -0.189292 1 C py 9 0.160130 1 C pz
154 0.154625 6 C pz 315 -0.153783 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.613251D-01
MO Center= -1.9D-02, -6.2D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.190531 18 O py 561 0.181167 24 O py
410 0.172887 18 O py 565 0.164939 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568865D-01
MO Center= 2.2D+00, 1.8D-01, -1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.310532 1 C py 436 0.248271 19 O pz
101 0.235870 4 C s 440 0.229397 19 O pz
407 -0.219964 18 O pz 160 -0.209812 6 C px
411 -0.195691 18 O pz 155 -0.172774 6 C s
432 0.171364 19 O pz 406 -0.153012 18 O py
Vector 57 Occ=2.000000D+00 E=-3.557080D-01
MO Center= -2.0D+00, 5.3D-01, 5.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.226911 23 O pz 531 -0.214389 23 O px
537 0.211109 23 O pz 535 -0.201141 23 O px
562 -0.159459 24 O pz 529 0.157275 23 O pz
39 0.151719 2 C s 527 -0.150330 23 O px
Vector 58 Occ=2.000000D+00 E=-3.528392D-01
MO Center= -1.2D+00, 3.7D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.214174 12 N s 44 0.205419 2 C px
16 0.198173 1 C py 562 0.193750 24 O pz
434 0.183880 19 O px 566 0.179712 24 O pz
438 0.170420 19 O px 45 -0.166705 2 C py
353 0.164704 14 N s 101 0.160766 4 C s
Vector 59 Occ=2.000000D+00 E=-3.501381D-01
MO Center= 7.7D-01, 2.3D-01, -5.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.224399 19 O px 438 0.209389 19 O px
160 -0.168957 6 C px 430 0.157166 19 O px
407 -0.152014 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.443977D-01
MO Center= 4.8D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.405406 9 N s 494 0.278711 21 O pz
498 0.253467 21 O pz 16 -0.226464 1 C py
465 0.211691 20 O pz 490 0.195457 21 O pz
101 -0.190921 4 C s 469 0.183322 20 O pz
461 0.151748 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.363004D-01
MO Center= -2.7D-01, -6.0D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.212079 24 O py 565 0.191551 24 O py
406 -0.181024 18 O py 531 0.173447 23 O px
535 0.162146 23 O px 410 -0.160749 18 O py
434 0.155743 19 O px
Vector 62 Occ=2.000000D+00 E=-3.277879D-01
MO Center= 4.3D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.283749 20 O px 492 0.284254 21 O px
467 -0.257651 20 O px 496 0.257249 21 O px
459 -0.195311 20 O px 488 0.195590 21 O px
101 0.168221 4 C s 208 -0.165554 9 N s
16 0.153232 1 C py
Vector 63 Occ=2.000000D+00 E=-3.200859D-01
MO Center= -3.5D-02, -6.4D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.158429 11 N s 38 -0.154448 2 C pz
434 -0.154970 19 O px 125 0.152200 5 C pz
Vector 64 Occ=2.000000D+00 E=-3.178243D-01
MO Center= 3.6D-01, 7.5D-01, 9.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.237527 20 O py 468 0.211607 20 O py
494 -0.210917 21 O pz 10 0.199030 1 C s
498 -0.198229 21 O pz 266 -0.195269 11 N s
460 0.166799 20 O py 469 0.159886 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.976751D-01
MO Center= 8.3D-02, 1.2D+00, 3.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.306868 9 N px 205 0.300644 9 N px
197 0.206629 9 N px 11 -0.164706 1 C px
Vector 66 Occ=2.000000D+00 E=-2.916402D-01
MO Center= 3.6D-02, -3.0D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174241 1 C pz 319 0.166664 13 O pz
323 0.159876 13 O pz 494 -0.160440 21 O pz
498 -0.153586 21 O pz 464 0.150973 20 O py
Vector 67 Occ=0.000000D+00 E=-1.325074D-01
MO Center= -6.0D-01, -5.4D-01, -9.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.264229 1 C py 294 -0.202632 12 N pz
101 0.201321 4 C s 129 -0.192329 5 C pz
71 0.184965 3 C pz 290 -0.179718 12 N pz
266 -0.176975 11 N s 133 -0.168880 5 C pz
162 0.163167 6 C pz 537 0.163515 23 O pz
Vector 68 Occ=0.000000D+00 E=-1.252505D-01
MO Center= 4.2D-01, -7.2D-02, -3.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.246760 1 C py 352 -0.230802 14 N pz
13 0.226870 1 C pz 101 0.226587 4 C s
348 -0.200848 14 N pz 266 -0.185645 11 N s
294 -0.182368 12 N pz 411 0.180261 18 O pz
440 0.168053 19 O pz 44 0.166879 2 C px
Vector 69 Occ=0.000000D+00 E=-6.544210D-02
MO Center= 4.9D-01, 1.5D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.471640 14 N s 263 0.397403 11 N px
259 0.335679 11 N px 496 -0.241789 21 O px
160 -0.238563 6 C px 467 -0.235587 20 O px
255 0.224847 11 N px 492 -0.206297 21 O px
392 -0.199996 17 H s 295 -0.195603 12 N s
Vector 70 Occ=0.000000D+00 E=-6.095534D-02
MO Center= 1.3D-01, -6.7D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.408853 1 C py 100 -0.342432 4 C pz
17 -0.326059 1 C pz 160 -0.296166 6 C px
208 -0.284561 9 N s 266 0.248128 11 N s
101 0.240578 4 C s 96 -0.238278 4 C pz
13 -0.234832 1 C pz 162 0.230771 6 C pz
Vector 71 Occ=0.000000D+00 E=-5.585631D-02
MO Center= -4.6D-01, -8.0D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.492106 6 C pz 133 -0.452443 5 C pz
42 -0.337005 2 C pz 46 -0.312442 2 C pz
353 0.278812 14 N s 158 0.276708 6 C pz
129 -0.263202 5 C pz 75 0.231730 3 C pz
38 -0.219135 2 C pz 71 0.205894 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.068402D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.223038 8 H s 518 1.072840 22 H s
131 -0.879642 5 C px 101 -0.682057 4 C s
517 0.627045 22 H s 160 0.548787 6 C px
103 0.508164 4 C py 295 -0.503686 12 N s
44 -0.461205 2 C px 97 -0.423384 4 C s
Vector 73 Occ=0.000000D+00 E=-1.219638D-02
MO Center= -9.0D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.193849 10 C s 382 -2.178902 16 H s
208 -1.297485 9 N s 178 -1.270058 7 H s
233 1.111322 10 C s 73 -1.013013 3 C px
353 0.890830 14 N s 44 0.849720 2 C px
160 -0.833246 6 C px 392 -0.725600 17 H s
Vector 74 Occ=0.000000D+00 E= 2.434809D-03
MO Center= 5.8D-01, -2.0D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.529364 8 H s 131 -2.802429 5 C px
178 -2.599644 7 H s 73 -2.520646 3 C px
16 -2.280321 1 C py 101 -1.869101 4 C s
237 -1.673121 10 C s 15 -1.657369 1 C px
208 1.626604 9 N s 160 1.465060 6 C px
Vector 75 Occ=0.000000D+00 E= 5.722161D-03
MO Center= -2.3D+00, -1.9D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.957225 7 H s 73 2.753637 3 C px
72 -1.514585 3 C s 44 -1.433805 2 C px
15 1.403333 1 C px 101 -1.178119 4 C s
382 -1.131037 16 H s 353 1.066452 14 N s
131 1.008359 5 C px 160 -0.975617 6 C px
Vector 76 Occ=0.000000D+00 E= 1.102943D-02
MO Center= 2.8D-01, 3.3D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.765299 10 C s 188 3.335708 8 H s
160 2.745595 6 C px 131 -2.700412 5 C px
353 -1.736766 14 N s 372 -1.500448 15 H s
392 -1.420798 17 H s 103 -1.367213 4 C py
295 -1.360896 12 N s 518 -1.362426 22 H s
Vector 77 Occ=0.000000D+00 E= 2.727128D-02
MO Center= 1.9D-01, 7.0D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.098387 16 H s 295 2.633132 12 N s
208 -2.041026 9 N s 17 2.026716 1 C pz
392 -1.785985 17 H s 46 -1.501088 2 C pz
160 -1.389962 6 C px 211 -1.374747 9 N pz
269 -1.349505 11 N pz 372 -1.286591 15 H s
Vector 78 Occ=0.000000D+00 E= 3.316338D-02
MO Center= -2.9D-01, 5.7D-01, -9.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.136455 2 C px 160 2.940869 6 C px
295 2.717774 12 N s 392 2.550425 17 H s
353 -2.117901 14 N s 45 -1.934071 2 C py
372 -1.849723 15 H s 178 1.575317 7 H s
188 -1.550199 8 H s 103 -1.065321 4 C py
Vector 79 Occ=0.000000D+00 E= 3.793569D-02
MO Center= -6.2D-01, -6.5D-02, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.365090 15 H s 162 1.796327 6 C pz
16 1.575130 1 C py 133 -1.518013 5 C pz
382 -1.488526 16 H s 101 1.325652 4 C s
295 -1.202703 12 N s 46 1.133980 2 C pz
392 -1.099961 17 H s 208 -1.052447 9 N s
Vector 80 Occ=0.000000D+00 E= 4.998861D-02
MO Center= -3.9D-01, 3.9D-02, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.190808 10 C s 103 3.713200 4 C py
44 -3.202868 2 C px 101 -2.881087 4 C s
132 -2.785145 5 C py 16 -2.506274 1 C py
188 -2.206287 8 H s 15 2.176488 1 C px
518 2.067190 22 H s 372 -1.982271 15 H s
Vector 81 Occ=0.000000D+00 E= 5.634092D-02
MO Center= 3.8D-01, -2.4D+00, -9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.563427 6 C px 15 -2.784845 1 C px
132 2.627245 5 C py 518 2.434685 22 H s
103 2.343148 4 C py 372 2.299636 15 H s
44 2.219037 2 C px 392 -2.206898 17 H s
208 2.098819 9 N s 324 1.806055 13 O s
Vector 82 Occ=0.000000D+00 E= 6.042811D-02
MO Center= 2.6D-01, -6.2D-01, -8.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.952119 6 C px 188 -3.282415 8 H s
353 -3.173301 14 N s 16 -3.136749 1 C py
237 3.099880 10 C s 208 2.904994 9 N s
392 -2.486717 17 H s 15 -2.403459 1 C px
178 -2.257499 7 H s 43 2.135618 2 C s
Vector 83 Occ=0.000000D+00 E= 6.768165D-02
MO Center= -9.0D-01, -1.2D+00, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -3.677842 1 C py 295 3.687613 12 N s
237 3.643933 10 C s 266 3.427188 11 N s
101 -3.176672 4 C s 103 -3.011721 4 C py
44 2.990864 2 C px 162 -2.707599 6 C pz
46 -2.594648 2 C pz 45 -2.481760 2 C py
Vector 84 Occ=0.000000D+00 E= 7.066820D-02
MO Center= -8.2D-02, -8.1D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.628403 1 C py 295 -3.106719 12 N s
353 1.973677 14 N s 372 -1.982263 15 H s
46 1.928736 2 C pz 101 1.818781 4 C s
103 1.801991 4 C py 162 1.723581 6 C pz
75 -1.576744 3 C pz 132 1.540962 5 C py
Vector 85 Occ=0.000000D+00 E= 7.465834D-02
MO Center= 9.8D-02, -1.2D+00, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.725064 5 C py 188 3.011819 8 H s
295 -2.933891 12 N s 44 -2.538008 2 C px
266 -2.535676 11 N s 392 2.365332 17 H s
16 2.294750 1 C py 101 2.255884 4 C s
382 -2.267121 16 H s 161 -2.199803 6 C py
Vector 86 Occ=0.000000D+00 E= 8.186081D-02
MO Center= -5.5D-02, 7.6D-02, -4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.718814 1 C py 160 -4.562128 6 C px
208 -3.395333 9 N s 101 3.212137 4 C s
73 -2.402376 3 C px 178 -2.306108 7 H s
132 2.232733 5 C py 382 2.196705 16 H s
103 2.098233 4 C py 43 -1.779622 2 C s
Vector 87 Occ=0.000000D+00 E= 8.758052D-02
MO Center= 1.3D-02, -1.0D+00, -8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.532749 10 C s 16 -4.958842 1 C py
101 -4.069195 4 C s 208 -3.420656 9 N s
104 2.598677 4 C pz 266 2.342499 11 N s
239 -1.983043 10 C py 17 1.809713 1 C pz
269 -1.696807 11 N pz 178 -1.650877 7 H s
Vector 88 Occ=0.000000D+00 E= 8.978750D-02
MO Center= -9.0D-01, -1.1D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.790110 14 N s 295 -4.501511 12 N s
237 3.701846 10 C s 131 3.429410 5 C px
160 -3.348265 6 C px 162 3.099620 6 C pz
567 3.084759 24 O s 188 -2.762138 8 H s
208 -2.684212 9 N s 102 -2.532445 4 C px
Vector 89 Occ=0.000000D+00 E= 9.416793D-02
MO Center= 3.1D-01, -1.1D+00, -6.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.512234 1 C py 101 7.679276 4 C s
266 -6.752512 11 N s 353 -6.780392 14 N s
188 -6.492958 8 H s 208 -6.328442 9 N s
103 6.188041 4 C py 131 4.939829 5 C px
44 4.766978 2 C px 161 3.732661 6 C py
Vector 90 Occ=0.000000D+00 E= 9.811156D-02
MO Center= -5.5D-01, -3.0D-01, -8.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.195446 10 C s 15 -6.340604 1 C px
16 -5.672357 1 C py 73 -4.757671 3 C px
101 -4.543472 4 C s 131 -4.538354 5 C px
178 -4.550525 7 H s 160 4.335141 6 C px
74 -3.895730 3 C py 44 3.605674 2 C px
Vector 91 Occ=0.000000D+00 E= 1.033782D-01
MO Center= 1.8D-02, -1.3D+00, -6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.130613 5 C px 73 6.946833 3 C px
178 6.014024 7 H s 188 -5.377392 8 H s
160 -3.600951 6 C px 74 3.411384 3 C py
102 -3.375264 4 C px 15 3.074968 1 C px
208 -2.930990 9 N s 237 2.900235 10 C s
Vector 92 Occ=0.000000D+00 E= 1.069523D-01
MO Center= 3.4D-01, 9.5D-02, -7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.059542 18 O s 266 3.791884 11 N s
295 3.597585 12 N s 353 -3.258132 14 N s
354 -2.787022 14 N px 237 -2.732619 10 C s
101 -2.641131 4 C s 355 2.517393 14 N py
470 -2.327746 20 O s 46 -2.247346 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.110201D-01
MO Center= -9.2D-01, 8.8D-03, -6.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.884033 10 C s 16 5.914551 1 C py
101 5.468823 4 C s 266 -4.841844 11 N s
74 4.623944 3 C py 178 4.310200 7 H s
211 4.183516 9 N pz 73 3.754142 3 C px
103 -3.409100 4 C py 295 3.381066 12 N s
Vector 94 Occ=0.000000D+00 E= 1.151146D-01
MO Center= -5.5D-01, -8.5D-01, -3.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.725215 10 C s 131 -6.453738 5 C px
101 -6.359017 4 C s 160 5.998454 6 C px
178 5.209108 7 H s 188 5.223356 8 H s
208 -4.837346 9 N s 14 -4.479326 1 C s
266 4.391172 11 N s 295 -3.899516 12 N s
Vector 95 Occ=0.000000D+00 E= 1.167475D-01
MO Center= -2.0D-01, 3.9D-01, -4.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.102720 10 C s 382 -3.736668 16 H s
295 -3.698495 12 N s 268 3.630033 11 N py
266 -3.562955 11 N s 499 -3.064228 21 O s
17 2.889220 1 C pz 211 2.889790 9 N pz
103 2.847464 4 C py 45 2.709825 2 C py
Vector 96 Occ=0.000000D+00 E= 1.234418D-01
MO Center= 4.6D-01, 1.9D-02, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.110721 11 N py 470 5.037823 20 O s
101 4.516853 4 C s 353 4.520843 14 N s
16 4.193867 1 C py 237 -4.030706 10 C s
160 -3.592299 6 C px 266 -3.516336 11 N s
499 -3.491345 21 O s 15 3.398755 1 C px
Vector 97 Occ=0.000000D+00 E= 1.298033D-01
MO Center= -4.0D-01, 9.7D-01, -7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.985106 9 N s 17 -7.542951 1 C pz
266 -6.600974 11 N s 46 5.723407 2 C pz
162 5.325329 6 C pz 16 -5.215372 1 C py
382 -5.214026 16 H s 372 4.455531 15 H s
237 -4.431671 10 C s 75 -4.087155 3 C pz
Vector 98 Occ=0.000000D+00 E= 1.342011D-01
MO Center= -1.6D-01, 2.7D-01, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.668975 1 C py 101 17.452693 4 C s
208 -8.223262 9 N s 237 -8.109279 10 C s
160 -7.823118 6 C px 266 -7.333908 11 N s
132 7.151992 5 C py 44 5.326840 2 C px
295 5.185317 12 N s 43 -5.141953 2 C s
Vector 99 Occ=0.000000D+00 E= 1.353244D-01
MO Center= -7.6D-01, -3.2D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.715496 2 C px 15 -5.939426 1 C px
237 5.868134 10 C s 567 -5.296013 24 O s
103 -4.839122 4 C py 538 4.823562 23 O s
45 -4.683417 2 C py 73 -4.508629 3 C px
296 -4.270177 12 N px 160 3.922540 6 C px
Vector 100 Occ=0.000000D+00 E= 1.367334D-01
MO Center= -2.5D-01, 5.6D-01, -1.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.138390 11 N s 101 -11.474195 4 C s
16 -11.267264 1 C py 208 -7.622328 9 N s
162 5.189247 6 C pz 382 5.209101 16 H s
44 -5.050567 2 C px 237 4.572356 10 C s
269 -4.391623 11 N pz 43 4.265368 2 C s
Vector 101 Occ=0.000000D+00 E= 1.466357D-01
MO Center= -6.8D-01, 8.5D-01, -3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.112152 1 C py 208 -10.904900 9 N s
101 10.221775 4 C s 160 -10.014218 6 C px
237 -8.412130 10 C s 353 8.324915 14 N s
15 6.361012 1 C px 74 5.529856 3 C py
43 -5.184626 2 C s 162 4.424454 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.484782D-01
MO Center= -3.0D-01, -3.2D-01, -2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.631826 1 C py 101 10.027740 4 C s
44 9.699567 2 C px 15 -8.910828 1 C px
132 7.157891 5 C py 160 6.726085 6 C px
237 -6.337532 10 C s 266 -6.262547 11 N s
102 5.902659 4 C px 159 -5.339436 6 C s
Vector 103 Occ=0.000000D+00 E= 1.552125D-01
MO Center= 7.6D-02, -3.7D-02, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.856913 14 N s 160 -7.281983 6 C px
208 -6.725485 9 N s 266 6.551474 11 N s
470 5.724361 20 O s 499 -5.609403 21 O s
268 5.242062 11 N py 103 4.952520 4 C py
131 4.359290 5 C px 237 -4.249660 10 C s
Vector 104 Occ=0.000000D+00 E= 1.557328D-01
MO Center= 4.6D-02, -9.8D-02, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.301594 11 N s 44 5.990587 2 C px
237 -6.020039 10 C s 208 -5.653129 9 N s
15 -5.021651 1 C px 567 -4.739738 24 O s
295 4.447485 12 N s 46 4.121729 2 C pz
353 3.760629 14 N s 188 3.695024 8 H s
Vector 105 Occ=0.000000D+00 E= 1.577645D-01
MO Center= 3.9D-01, 6.3D-01, -9.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.713013 2 C py 16 -6.649617 1 C py
441 -5.527913 19 O s 101 -5.406166 4 C s
74 -5.025335 3 C py 392 -4.864448 17 H s
44 -4.675647 2 C px 43 4.290804 2 C s
132 -4.172067 5 C py 295 -4.131906 12 N s
Vector 106 Occ=0.000000D+00 E= 1.663569D-01
MO Center= -2.5D-01, 2.3D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.491143 1 C py 101 13.480214 4 C s
295 -9.640783 12 N s 266 -8.269591 11 N s
74 8.169453 3 C py 132 7.556072 5 C py
160 -6.089904 6 C px 103 -5.389316 4 C py
441 -5.114498 19 O s 237 -5.001783 10 C s
Vector 107 Occ=0.000000D+00 E= 1.722697D-01
MO Center= 7.1D-01, 3.6D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.829899 18 O s 46 -5.952394 2 C pz
266 5.411283 11 N s 208 -5.292861 9 N s
538 -4.519902 23 O s 355 4.314695 14 N py
441 -3.923081 19 O s 237 -3.634547 10 C s
354 -3.344045 14 N px 103 -3.299945 4 C py
Vector 108 Occ=0.000000D+00 E= 1.769807D-01
MO Center= -7.4D-01, -5.2D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.893412 9 N s 160 11.766233 6 C px
353 -9.777965 14 N s 266 -8.748731 11 N s
17 -6.387117 1 C pz 15 -5.105732 1 C px
211 4.770811 9 N pz 412 4.181899 18 O s
45 -4.094641 2 C py 162 3.789201 6 C pz
Vector 109 Occ=0.000000D+00 E= 1.813188D-01
MO Center= -2.8D-01, -1.4D+00, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.852474 12 N s 44 10.758542 2 C px
103 -9.514525 4 C py 45 -9.025388 2 C py
74 7.326096 3 C py 266 7.300995 11 N s
162 -6.822290 6 C pz 17 6.783291 1 C pz
46 -6.803758 2 C pz 353 -6.555575 14 N s
Vector 110 Occ=0.000000D+00 E= 1.824561D-01
MO Center= -4.0D-01, -5.3D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.990118 12 N s 44 13.943606 2 C px
16 13.209189 1 C py 266 -12.768536 11 N s
101 12.379643 4 C s 237 -8.625814 10 C s
159 -6.954071 6 C s 46 -6.824380 2 C pz
43 -6.512867 2 C s 538 -5.715049 23 O s
Vector 111 Occ=0.000000D+00 E= 1.852450D-01
MO Center= -1.8D-01, -8.6D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 11.032899 1 C pz 16 10.355801 1 C py
208 -9.550087 9 N s 101 8.033984 4 C s
162 -7.668658 6 C pz 15 7.238681 1 C px
46 -7.057018 2 C pz 355 -5.585022 14 N py
441 4.858995 19 O s 103 4.696701 4 C py
Vector 112 Occ=0.000000D+00 E= 1.860826D-01
MO Center= -2.0D-01, -5.7D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.879255 6 C px 353 -12.724288 14 N s
295 6.771176 12 N s 16 -6.480426 1 C py
15 -6.127071 1 C px 44 5.848995 2 C px
162 -5.734741 6 C pz 74 -5.616732 3 C py
132 -5.545005 5 C py 161 5.515556 6 C py
Vector 113 Occ=0.000000D+00 E= 1.961594D-01
MO Center= -1.6D-01, 6.0D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.794732 10 C s 266 13.900148 11 N s
101 -13.027950 4 C s 16 -12.034509 1 C py
208 -11.381045 9 N s 160 10.236065 6 C px
353 -9.666592 14 N s 162 -7.720914 6 C pz
132 -6.428722 5 C py 17 5.812959 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.086120D-01
MO Center= 8.7D-01, -2.3D-01, 5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.531724 1 C py 353 -17.592247 14 N s
101 17.428286 4 C s 266 -11.955692 11 N s
237 -9.381799 10 C s 160 8.217719 6 C px
72 7.748178 3 C s 132 7.498705 5 C py
295 -7.525882 12 N s 268 7.202053 11 N py
Vector 115 Occ=0.000000D+00 E= 2.096238D-01
MO Center= 1.7D-01, -1.0D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.366931 1 C py 101 9.273217 4 C s
208 -7.521942 9 N s 237 -5.719630 10 C s
160 -4.883248 6 C px 74 4.631673 3 C py
132 4.238130 5 C py 15 3.626232 1 C px
382 -3.349449 16 H s 355 -3.167844 14 N py
Vector 116 Occ=0.000000D+00 E= 2.149478D-01
MO Center= -7.0D-02, -2.3D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.096022 1 C pz 16 -9.142918 1 C py
101 -7.991298 4 C s 295 -6.749254 12 N s
266 6.345754 11 N s 46 -5.960146 2 C pz
162 -5.863208 6 C pz 44 -5.301847 2 C px
353 5.000967 14 N s 209 -3.911629 9 N px
Vector 117 Occ=0.000000D+00 E= 2.192181D-01
MO Center= 3.2D-01, -7.0D-01, -5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.505829 2 C px 295 9.795335 12 N s
15 -7.111897 1 C px 45 -5.589853 2 C py
16 5.251190 1 C py 188 -5.205679 8 H s
160 4.878049 6 C px 131 4.848492 5 C px
159 -4.852359 6 C s 46 -4.803742 2 C pz
Vector 118 Occ=0.000000D+00 E= 2.245462D-01
MO Center= 6.6D-02, -3.7D-01, -5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.760881 1 C py 101 11.809047 4 C s
44 8.945804 2 C px 266 -7.210935 11 N s
74 6.765501 3 C py 353 6.121211 14 N s
237 -5.986487 10 C s 159 -5.167556 6 C s
208 -4.821176 9 N s 162 4.659569 6 C pz
Vector 119 Occ=0.000000D+00 E= 2.279210D-01
MO Center= -1.4D-01, -2.9D-01, 5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.837720 1 C py 17 -8.478216 1 C pz
266 -8.063613 11 N s 15 -7.828443 1 C px
101 7.745511 4 C s 46 7.099957 2 C pz
44 5.936720 2 C px 160 5.834560 6 C px
159 -5.358405 6 C s 178 5.036154 7 H s
Vector 120 Occ=0.000000D+00 E= 2.313029D-01
MO Center= -3.2D-01, 5.8D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.722375 14 N s 237 7.992354 10 C s
160 -7.465507 6 C px 17 -6.633827 1 C pz
161 -5.329906 6 C py 162 5.287922 6 C pz
470 -5.115721 20 O s 295 4.694244 12 N s
268 -4.597230 11 N py 240 4.357041 10 C pz
Vector 121 Occ=0.000000D+00 E= 2.395072D-01
MO Center= -2.1D-01, 5.2D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.652928 6 C px 16 -12.159395 1 C py
101 -9.484384 4 C s 353 -9.260840 14 N s
15 -9.025301 1 C px 131 -6.581470 5 C px
43 6.323686 2 C s 161 4.333093 6 C py
44 4.078755 2 C px 132 -4.059104 5 C py
Vector 122 Occ=0.000000D+00 E= 2.428094D-01
MO Center= -6.7D-01, -1.2D+00, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.031488 1 C py 237 -11.217543 10 C s
45 10.529647 2 C py 103 9.091190 4 C py
101 7.799692 4 C s 297 -5.962465 12 N py
74 -5.419597 3 C py 208 -5.165196 9 N s
132 4.945761 5 C py 295 -4.066187 12 N s
Vector 123 Occ=0.000000D+00 E= 2.498401D-01
MO Center= -9.2D-01, 2.2D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.950106 1 C px 44 -9.756540 2 C px
101 -8.634969 4 C s 16 -8.356482 1 C py
237 6.863708 10 C s 73 6.051750 3 C px
132 -5.180444 5 C py 266 5.016858 11 N s
296 4.567109 12 N px 161 4.147108 6 C py
Vector 124 Occ=0.000000D+00 E= 2.515122D-01
MO Center= -5.5D-01, 1.1D-02, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.468580 10 C s 17 10.361000 1 C pz
16 -9.615333 1 C py 101 -9.019333 4 C s
162 -8.936582 6 C pz 297 -6.977756 12 N py
295 -6.821961 12 N s 538 6.104371 23 O s
74 -5.692615 3 C py 131 -5.286765 5 C px
Vector 125 Occ=0.000000D+00 E= 2.586254D-01
MO Center= 3.5D-01, -1.1D+00, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.050095 11 N s 16 -14.761414 1 C py
101 -14.376129 4 C s 132 -11.719028 5 C py
17 -8.631489 1 C pz 43 7.603359 2 C s
74 -7.142892 3 C py 237 -6.921928 10 C s
159 6.380867 6 C s 160 6.156599 6 C px
Vector 126 Occ=0.000000D+00 E= 2.602910D-01
MO Center= 9.5D-02, -1.4D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.665774 1 C py 101 23.027143 4 C s
208 -20.092119 9 N s 17 12.950773 1 C pz
237 -12.655804 10 C s 160 -12.317365 6 C px
15 11.364309 1 C px 131 10.861114 5 C px
74 10.236139 3 C py 46 -9.493539 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.625453D-01
MO Center= -2.7D-01, -5.9D-01, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.462896 1 C py 101 12.328982 4 C s
237 -10.292553 10 C s 295 -8.806757 12 N s
266 -7.899822 11 N s 45 6.281615 2 C py
132 5.983085 5 C py 15 -5.903977 1 C px
103 4.762900 4 C py 102 4.586019 4 C px
Vector 128 Occ=0.000000D+00 E= 2.696222D-01
MO Center= -6.7D-02, 3.7D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.416111 10 C s 208 -12.879522 9 N s
266 7.989680 11 N s 44 7.730224 2 C px
295 7.107870 12 N s 15 -6.710577 1 C px
233 5.245245 10 C s 73 -4.262341 3 C px
132 4.052555 5 C py 161 -3.802628 6 C py
Vector 129 Occ=0.000000D+00 E= 2.777766D-01
MO Center= -3.0D-01, 9.6D-02, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.578778 1 C pz 46 -13.921158 2 C pz
162 -12.354886 6 C pz 295 9.331522 12 N s
353 -8.006224 14 N s 266 -7.750675 11 N s
237 -7.084194 10 C s 15 6.565724 1 C px
101 6.325259 4 C s 16 6.215089 1 C py
Vector 130 Occ=0.000000D+00 E= 2.798505D-01
MO Center= 2.9D-02, -9.3D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.823001 9 N s 44 -6.317244 2 C px
16 -5.265426 1 C py 297 4.625997 12 N py
103 -4.498036 4 C py 104 4.503837 4 C pz
499 4.419550 21 O s 161 -4.277993 6 C py
295 -4.234317 12 N s 15 4.097440 1 C px
Vector 131 Occ=0.000000D+00 E= 2.867341D-01
MO Center= 3.5D-02, 2.9D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.413157 9 N s 16 -16.179099 1 C py
15 -14.955162 1 C px 353 14.997580 14 N s
101 -14.042713 4 C s 161 -10.764002 6 C py
131 -7.924294 5 C px 160 7.222437 6 C px
355 7.192247 14 N py 233 -6.645392 10 C s
Vector 132 Occ=0.000000D+00 E= 2.905243D-01
MO Center= 3.9D-01, -3.7D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.234606 14 N s 161 -8.160923 6 C py
355 6.929615 14 N py 441 -6.871138 19 O s
14 -6.391053 1 C s 73 6.348501 3 C px
162 5.796155 6 C pz 237 5.766812 10 C s
72 -5.530727 3 C s 268 -5.192514 11 N py
Vector 133 Occ=0.000000D+00 E= 2.927770D-01
MO Center= 8.3D-02, -3.9D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.163009 14 N s 16 6.572910 1 C py
73 -6.494184 3 C px 208 -6.307292 9 N s
15 -5.476028 1 C px 101 5.043791 4 C s
295 -4.995265 12 N s 155 -4.774890 6 C s
178 -3.799372 7 H s 17 3.663421 1 C pz
Vector 134 Occ=0.000000D+00 E= 2.950719D-01
MO Center= -2.7D-01, -1.4D+00, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.692726 5 C px 73 10.664672 3 C px
102 -8.567996 4 C px 266 8.531684 11 N s
188 -7.875561 8 H s 160 -7.461009 6 C px
44 -5.890893 2 C px 132 -5.425137 5 C py
208 -5.146234 9 N s 15 5.062767 1 C px
Vector 135 Occ=0.000000D+00 E= 2.978595D-01
MO Center= -1.1D+00, -8.5D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.556235 1 C py 101 15.861579 4 C s
208 -13.924522 9 N s 15 12.165012 1 C px
295 12.020821 12 N s 160 -10.557398 6 C px
43 -9.054138 2 C s 237 -6.703219 10 C s
131 6.455034 5 C px 266 -6.426223 11 N s
Vector 136 Occ=0.000000D+00 E= 3.024755D-01
MO Center= 4.9D-01, -5.9D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.678759 1 C px 353 -7.195446 14 N s
160 -5.894687 6 C px 44 -5.381410 2 C px
355 4.922609 14 N py 412 4.776470 18 O s
354 3.673203 14 N px 46 3.606689 2 C pz
298 -3.608028 12 N pz 266 -3.573689 11 N s
Vector 137 Occ=0.000000D+00 E= 3.122346D-01
MO Center= 8.7D-01, 6.6D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.897736 9 N s 266 -12.422911 11 N s
353 6.427851 14 N s 237 -5.953142 10 C s
269 4.888538 11 N pz 268 3.953610 11 N py
412 -3.690109 18 O s 296 -3.293937 12 N px
267 2.850586 11 N px 470 2.795531 20 O s
Vector 138 Occ=0.000000D+00 E= 3.144051D-01
MO Center= -5.3D-01, 9.3D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.116942 9 N s 266 -10.946734 11 N s
295 8.823541 12 N s 237 -5.952865 10 C s
16 -5.835745 1 C py 46 5.402409 2 C pz
209 5.391249 9 N px 39 -4.894910 2 C s
211 4.863374 9 N pz 268 4.549367 11 N py
Vector 139 Occ=0.000000D+00 E= 3.151842D-01
MO Center= -4.3D-01, -4.4D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.155087 1 C py 101 12.509045 4 C s
160 -10.733015 6 C px 15 10.282422 1 C px
43 -9.843266 2 C s 295 9.661807 12 N s
296 9.320281 12 N px 74 8.169133 3 C py
208 -7.857332 9 N s 353 7.590571 14 N s
Vector 140 Occ=0.000000D+00 E= 3.182160D-01
MO Center= 5.1D-01, -3.9D-01, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.058191 11 N s 210 -7.579287 9 N py
101 -6.446950 4 C s 354 6.472439 14 N px
161 -6.435407 6 C py 295 -6.299367 12 N s
45 5.582268 2 C py 324 5.563759 13 O s
16 -5.171376 1 C py 73 -5.008226 3 C px
Vector 141 Occ=0.000000D+00 E= 3.219763D-01
MO Center= 1.4D-01, 2.9D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.640151 9 N s 266 -11.074815 11 N s
44 9.482124 2 C px 17 -8.863732 1 C pz
15 -8.672675 1 C px 45 -6.977269 2 C py
161 -6.926791 6 C py 269 6.870025 11 N pz
295 6.427678 12 N s 160 6.087140 6 C px
Vector 142 Occ=0.000000D+00 E= 3.256842D-01
MO Center= 4.0D-01, 8.2D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 39.296119 11 N s 208 -18.560561 9 N s
211 -12.630581 9 N pz 101 -11.516732 4 C s
161 -10.464771 6 C py 269 -8.755404 11 N pz
268 -8.577018 11 N py 103 -6.644359 4 C py
210 -5.889776 9 N py 14 -5.608137 1 C s
Vector 143 Occ=0.000000D+00 E= 3.320950D-01
MO Center= 1.2D-01, 1.4D+00, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.284063 11 N s 237 -8.383041 10 C s
295 7.446509 12 N s 101 -6.859257 4 C s
211 -6.615518 9 N pz 16 -5.340246 1 C py
160 4.942031 6 C px 131 -4.713284 5 C px
240 -3.937838 10 C pz 132 -3.693507 5 C py
Vector 144 Occ=0.000000D+00 E= 3.356119D-01
MO Center= -5.5D-01, 1.4D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.684281 9 N py 237 -12.997918 10 C s
101 11.930287 4 C s 266 -10.847820 11 N s
353 8.508340 14 N s 160 -8.394695 6 C px
45 8.116068 2 C py 10 7.695672 1 C s
16 7.573962 1 C py 44 7.480240 2 C px
Vector 145 Occ=0.000000D+00 E= 3.396005D-01
MO Center= -5.0D-01, -7.9D-01, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.167008 11 N s 74 7.047729 3 C py
15 5.217023 1 C px 295 -4.748094 12 N s
160 -4.621022 6 C px 355 -4.410723 14 N py
162 -4.282272 6 C pz 353 -4.284037 14 N s
441 4.292376 19 O s 45 -4.044243 2 C py
Vector 146 Occ=0.000000D+00 E= 3.469487D-01
MO Center= 7.6D-01, -2.1D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 41.917955 11 N s 101 -33.029107 4 C s
16 -31.391569 1 C py 160 15.310486 6 C px
211 -10.759145 9 N pz 14 -10.625755 1 C s
43 10.145056 2 C s 159 8.467059 6 C s
132 -8.403890 5 C py 297 7.828391 12 N py
Vector 147 Occ=0.000000D+00 E= 3.484224D-01
MO Center= -9.2D-02, -2.2D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.224515 1 C py 237 -14.625334 10 C s
101 13.377505 4 C s 353 9.194057 14 N s
15 -8.992971 1 C px 44 8.500387 2 C px
208 -7.433283 9 N s 355 6.751608 14 N py
159 -6.587037 6 C s 441 -6.206450 19 O s
Vector 148 Occ=0.000000D+00 E= 3.555491D-01
MO Center= 6.0D-01, -4.2D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.999494 1 C py 160 -13.869989 6 C px
208 -8.807876 9 N s 101 7.596603 4 C s
43 -6.367187 2 C s 103 5.895742 4 C py
353 5.728400 14 N s 324 5.575653 13 O s
131 5.305186 5 C px 15 5.237082 1 C px
Vector 149 Occ=0.000000D+00 E= 3.613296D-01
MO Center= -1.1D+00, -2.1D-02, -9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.175581 11 N s 44 16.192861 2 C px
16 14.591501 1 C py 208 -12.500638 9 N s
45 -11.409343 2 C py 353 11.265955 14 N s
15 -10.736665 1 C px 159 -9.868071 6 C s
74 6.883635 3 C py 161 -6.337699 6 C py
Vector 150 Occ=0.000000D+00 E= 3.631294D-01
MO Center= 2.7D-01, 7.8D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.333962 11 N s 208 -20.098807 9 N s
211 -13.834968 9 N pz 295 11.591706 12 N s
101 -10.486620 4 C s 160 -9.180443 6 C px
268 -8.941292 11 N py 45 -8.807284 2 C py
353 7.614500 14 N s 103 -7.568210 4 C py
Vector 151 Occ=0.000000D+00 E= 3.690269D-01
MO Center= 1.7D-01, 2.7D-01, -8.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.591295 1 C py 237 -11.683245 10 C s
101 11.431395 4 C s 208 -10.236563 9 N s
160 -8.432948 6 C px 45 8.018546 2 C py
353 6.208379 14 N s 103 5.873528 4 C py
412 -5.680178 18 O s 210 -5.419549 9 N py
Vector 152 Occ=0.000000D+00 E= 3.716266D-01
MO Center= 2.3D-02, 2.9D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.647209 4 C py 16 12.168118 1 C py
266 -11.930689 11 N s 297 -10.846628 12 N py
161 10.247293 6 C py 538 9.294638 23 O s
101 8.622076 4 C s 295 -8.551173 12 N s
45 5.889828 2 C py 268 -5.478694 11 N py
Vector 153 Occ=0.000000D+00 E= 3.781988D-01
MO Center= -2.5D-01, -4.0D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.495315 1 C py 295 -12.993603 12 N s
103 12.240029 4 C py 45 12.140839 2 C py
208 -8.425354 9 N s 101 8.362746 4 C s
74 -7.298181 3 C py 355 -6.479324 14 N py
268 6.390159 11 N py 44 -6.115974 2 C px
Vector 154 Occ=0.000000D+00 E= 3.837862D-01
MO Center= 1.2D-01, 9.1D-01, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 32.096361 1 C py 101 32.170381 4 C s
266 -26.576652 11 N s 208 -25.945105 9 N s
103 14.181674 4 C py 45 12.306190 2 C py
237 -11.455425 10 C s 72 11.044926 3 C s
14 10.494506 1 C s 353 -10.178657 14 N s
Vector 155 Occ=0.000000D+00 E= 3.888732D-01
MO Center= 1.1D-01, 7.1D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 49.946430 11 N s 101 -37.698996 4 C s
16 -31.364084 1 C py 237 18.186921 10 C s
208 -17.924533 9 N s 211 -17.759232 9 N pz
268 -13.571603 11 N py 132 -13.440748 5 C py
44 -12.867964 2 C px 14 -12.071998 1 C s
Vector 156 Occ=0.000000D+00 E= 3.938456D-01
MO Center= -7.7D-01, -2.2D-02, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.360709 1 C py 101 26.792061 4 C s
295 25.062829 12 N s 160 -18.969680 6 C px
43 -13.866336 2 C s 266 -11.991551 11 N s
353 11.633754 14 N s 567 -11.547611 24 O s
208 -10.794308 9 N s 15 10.631350 1 C px
Vector 157 Occ=0.000000D+00 E= 4.010865D-01
MO Center= 5.2D-01, 5.1D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.956942 1 C py 208 -20.486248 9 N s
353 -15.573609 14 N s 101 14.862531 4 C s
470 -10.423944 20 O s 160 -9.395084 6 C px
15 8.537442 1 C px 17 8.042967 1 C pz
268 -7.551302 11 N py 131 7.436022 5 C px
Vector 158 Occ=0.000000D+00 E= 4.105604D-01
MO Center= 6.2D-01, 7.6D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -26.131180 9 N s 353 26.215112 14 N s
16 18.579815 1 C py 101 12.375007 4 C s
160 -11.657096 6 C px 266 11.397366 11 N s
441 -11.048761 19 O s 17 9.859395 1 C pz
44 9.091562 2 C px 267 -8.957479 11 N px
Vector 159 Occ=0.000000D+00 E= 4.146252D-01
MO Center= -7.8D-01, 6.1D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.271391 12 N s 44 18.302748 2 C px
15 -16.666081 1 C px 160 15.380946 6 C px
208 13.244903 9 N s 296 -11.734252 12 N px
237 11.232696 10 C s 567 -10.885831 24 O s
101 -10.480066 4 C s 45 -10.258831 2 C py
Vector 160 Occ=0.000000D+00 E= 4.174011D-01
MO Center= 6.7D-01, 2.1D-01, -8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.189891 14 N s 208 22.097922 9 N s
16 -15.355924 1 C py 266 -11.793752 11 N s
101 -10.386998 4 C s 237 10.360732 10 C s
412 -9.773204 18 O s 269 8.557610 11 N pz
295 8.578480 12 N s 441 -7.903127 19 O s
Vector 161 Occ=0.000000D+00 E= 4.273725D-01
MO Center= -3.5D-01, 1.8D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.125692 11 N s 101 -14.497760 4 C s
16 -13.003450 1 C py 211 -11.972998 9 N pz
295 11.361098 12 N s 353 -11.337303 14 N s
160 10.825053 6 C px 210 9.419337 9 N py
567 -9.320401 24 O s 17 8.299266 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.381823D-01
MO Center= -3.9D-01, 3.0D-02, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.412374 11 N s 160 -10.294244 6 C px
44 -9.134566 2 C px 15 9.067534 1 C px
237 -8.109114 10 C s 17 -7.530890 1 C pz
162 6.930484 6 C pz 68 5.327014 3 C s
356 -5.175727 14 N pz 46 5.026838 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.446431D-01
MO Center= 6.1D-02, -4.6D-02, -9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.999313 1 C py 101 12.884975 4 C s
266 -10.810375 11 N s 470 -10.363704 20 O s
499 8.773602 21 O s 74 8.425119 3 C py
160 -8.109544 6 C px 39 -7.327776 2 C s
155 -7.297563 6 C s 132 6.315030 5 C py
Vector 164 Occ=0.000000D+00 E= 4.481066D-01
MO Center= -5.4D-02, 6.2D-02, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.605717 11 N s 470 -14.998662 20 O s
44 -13.819890 2 C px 101 -13.548017 4 C s
74 -9.492730 3 C py 160 -9.200996 6 C px
46 9.117343 2 C pz 17 -8.952081 1 C pz
15 8.085475 1 C px 16 -7.730342 1 C py
Vector 165 Occ=0.000000D+00 E= 4.591363D-01
MO Center= -4.9D-02, -4.8D-01, 5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.003033 1 C py 101 14.249247 4 C s
208 -13.121413 9 N s 441 10.690931 19 O s
355 -6.000686 14 N py 237 -5.711958 10 C s
324 -5.480962 13 O s 72 5.192985 3 C s
538 -5.017608 23 O s 353 -4.877746 14 N s
Vector 166 Occ=0.000000D+00 E= 4.649937D-01
MO Center= -1.4D-02, -7.7D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.949677 12 N s 266 11.493235 11 N s
237 -10.007062 10 C s 353 10.051587 14 N s
441 -9.015438 19 O s 499 -9.001207 21 O s
10 -8.445964 1 C s 538 -7.993880 23 O s
68 -7.496163 3 C s 412 6.432163 18 O s
Vector 167 Occ=0.000000D+00 E= 4.672750D-01
MO Center= -1.1D+00, -1.5D-01, 8.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 15.815226 23 O s 295 -12.689985 12 N s
208 -10.276056 9 N s 567 -8.642644 24 O s
160 -8.323970 6 C px 297 -8.082681 12 N py
45 7.925490 2 C py 44 -7.222247 2 C px
298 -7.086836 12 N pz 16 6.611892 1 C py
Vector 168 Occ=0.000000D+00 E= 4.760290D-01
MO Center= 8.2D-02, 3.7D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.839301 9 N py 538 10.996785 23 O s
353 10.915235 14 N s 160 -9.164376 6 C px
16 8.807829 1 C py 268 -8.849888 11 N py
101 8.514979 4 C s 441 -8.134407 19 O s
295 -7.978770 12 N s 211 -7.233168 9 N pz
Vector 169 Occ=0.000000D+00 E= 4.779575D-01
MO Center= -1.2D-01, -5.2D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.866956 19 O s 567 -11.787153 24 O s
295 11.632191 12 N s 44 9.922644 2 C px
412 -9.054228 18 O s 68 -8.670500 3 C s
297 -7.812256 12 N py 355 -7.546406 14 N py
538 7.138961 23 O s 353 -6.768559 14 N s
Vector 170 Occ=0.000000D+00 E= 4.831661D-01
MO Center= 2.6D-01, -3.8D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.550873 11 N s 412 -15.687890 18 O s
160 -13.435322 6 C px 353 11.659841 14 N s
208 -11.276279 9 N s 567 11.259704 24 O s
101 -10.659220 4 C s 15 10.604853 1 C px
441 9.686223 19 O s 538 -9.642733 23 O s
Vector 171 Occ=0.000000D+00 E= 4.942087D-01
MO Center= -5.2D-01, 2.5D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.727544 1 C py 266 -21.665835 11 N s
101 21.063131 4 C s 499 15.213134 21 O s
268 -11.137529 11 N py 538 -10.364596 23 O s
567 10.196631 24 O s 470 -9.847870 20 O s
210 9.070642 9 N py 237 -8.959797 10 C s
Vector 172 Occ=0.000000D+00 E= 5.013810D-01
MO Center= -2.8D-01, 5.1D-01, 9.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 12.434481 21 O s 567 -11.208276 24 O s
470 -9.491699 20 O s 16 8.961477 1 C py
101 8.946355 4 C s 237 -8.701916 10 C s
266 -8.500814 11 N s 295 7.181888 12 N s
10 -6.924625 1 C s 44 6.859675 2 C px
center of mass
--------------
x = -0.06391900 y = -0.02930083 z = 0.03029039
moments of inertia (a.u.)
------------------
4066.872229851097 -150.630448375660 565.005439101126
-150.630448375660 3678.980962564459 -530.410084198184
565.005439101126 -530.410084198184 6150.061706262160
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.210585 4.883354 4.883354 -9.977294
1 0 1 0 -2.201704 1.662292 1.662292 -5.526287
1 0 0 1 -1.568802 -0.283850 -0.283850 -1.001101
2 2 0 0 -88.919351 -774.929875 -774.929875 1460.940399
2 1 1 0 -5.102794 -36.517751 -36.517751 67.932707
2 1 0 1 0.804199 142.266595 142.266595 -283.728991
2 0 2 0 -67.764740 -900.455740 -900.455740 1733.146740
2 0 1 1 -3.872747 -129.117009 -129.117009 254.361271
2 0 0 2 -79.368484 -245.940195 -245.940195 412.511905
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.142088 0.121525 -0.328731 0.000244 -0.000299 0.000998
2 C -2.413139 -1.126024 0.229105 0.000258 0.000140 -0.000527
3 C -2.679042 -3.720819 0.102904 -0.000042 -0.000012 0.000557
4 C -0.605176 -5.203601 -0.540157 -0.000086 0.000192 -0.000453
5 C 1.686440 -4.051786 -1.112872 0.000237 0.000198 -0.000347
6 C 1.858964 -1.444154 -1.050846 -0.000162 -0.000148 -0.000344
7 H -4.476695 -4.587882 0.514804 0.000092 -0.000096 0.000067
8 H 3.341945 -5.143419 -1.598200 -0.000072 0.000023 0.000293
9 N 0.142764 2.773549 -0.195255 -0.000067 0.000281 0.000091
10 C -0.777226 4.522914 -2.116825 -0.000516 -0.000102 -0.000494
11 N 0.910981 3.761478 2.098300 0.000061 -0.001411 0.000023
12 N -4.698746 0.303163 0.994779 -0.000696 -0.000443 -0.000337
13 O -0.946008 -7.738417 -0.579299 -0.000243 0.000135 0.000159
14 N 4.325018 -0.360680 -1.799471 -0.000147 0.000033 0.000091
15 H -2.494329 5.472216 -1.494920 0.000069 0.000220 0.000205
16 H -1.136730 3.424285 -3.812194 0.000220 -0.000064 -0.000011
17 H 0.670940 5.920822 -2.523710 0.000135 0.000121 0.000013
18 O 6.209937 -1.514483 -1.132314 -0.000062 -0.000050 -0.000026
19 O 4.302813 1.555179 -3.085484 -0.000006 -0.000013 0.000048
20 O 1.590384 2.243848 3.708891 -0.000049 0.000341 -0.000269
21 O 0.880525 6.059232 2.284337 -0.000020 0.000667 0.000097
22 H 0.603086 -8.597367 -0.996969 0.000224 -0.000153 -0.000033
23 O -4.407743 2.237935 2.215322 0.000148 0.000279 0.000178
24 O -6.732162 -0.586524 0.354315 0.000477 0.000159 0.000021
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.77 |
----------------------------------------
| WALL | 0.04 | 64.78 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 28 -1015.93176878 -3.7D-06 0.00067 0.00013 0.01652 0.06906 9977.6
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 1.40259 -0.00027
2 Stretch 1 6 1.39777 -0.00012
3 Stretch 1 9 1.41323 0.00002
4 Stretch 2 3 1.38191 -0.00005
5 Stretch 2 12 1.48291 0.00002
6 Stretch 3 4 1.39135 -0.00009
7 Stretch 3 7 1.07841 -0.00003
8 Stretch 4 5 1.39066 -0.00002
9 Stretch 4 13 1.35360 0.00002
10 Stretch 5 6 1.38331 -0.00026
11 Stretch 5 8 1.08034 -0.00014
12 Stretch 6 14 1.47941 -0.00023
13 Stretch 9 10 1.45875 0.00034
14 Stretch 9 11 1.38262 -0.00028
15 Stretch 10 15 1.08918 0.00011
16 Stretch 10 16 1.08585 0.00000
17 Stretch 10 17 1.08667 0.00018
18 Stretch 11 20 1.22500 -0.00042
19 Stretch 11 21 1.22000 0.00067
20 Stretch 12 23 1.22030 0.00035
21 Stretch 12 24 1.22245 -0.00049
22 Stretch 13 22 0.96304 0.00027
23 Stretch 14 18 1.22162 -0.00003
24 Stretch 14 19 1.22111 -0.00004
25 Bend 1 2 3 123.00804 0.00002
26 Bend 1 2 12 121.08478 -0.00001
27 Bend 1 6 5 123.21443 0.00007
28 Bend 1 6 14 120.77963 -0.00005
29 Bend 1 9 10 124.03821 0.00012
30 Bend 1 9 11 116.78975 -0.00025
31 Bend 2 1 6 115.31887 0.00005
32 Bend 2 1 9 123.24891 -0.00002
33 Bend 2 3 4 119.46313 -0.00008
34 Bend 2 3 7 120.18610 0.00010
35 Bend 2 12 23 118.00778 -0.00005
36 Bend 2 12 24 116.47222 -0.00003
37 Bend 3 2 12 115.90706 -0.00001
38 Bend 3 4 5 119.59948 0.00001
39 Bend 3 4 13 117.22586 -0.00005
40 Bend 4 3 7 120.34890 -0.00002
41 Bend 4 5 6 119.31384 -0.00006
42 Bend 4 5 8 121.63938 0.00000
43 Bend 4 13 22 110.96581 0.00003
44 Bend 5 4 13 123.17440 0.00005
45 Bend 5 6 14 116.00585 -0.00002
46 Bend 6 1 9 121.43149 -0.00003
47 Bend 6 5 8 119.04621 0.00006
48 Bend 6 14 18 116.68906 -0.00005
49 Bend 6 14 19 117.54947 0.00002
50 Bend 9 10 15 111.13017 -0.00002
51 Bend 9 10 16 107.13570 -0.00005
52 Bend 9 10 17 109.55802 -0.00005
53 Bend 9 11 20 116.68913 0.00005
54 Bend 9 11 21 116.34662 0.00000
55 Bend 10 9 11 118.03942 0.00014
56 Bend 15 10 16 110.51315 0.00014
57 Bend 15 10 17 109.52561 -0.00002
58 Bend 16 10 17 108.92439 0.00001
59 Bend 18 14 19 125.72377 0.00003
60 Bend 20 11 21 126.95085 -0.00005
61 Bend 23 12 24 125.51729 0.00008
62 Torsion 1 2 3 4 1.71251 -0.00011
63 Torsion 1 2 3 7 -178.78223 -0.00007
64 Torsion 1 2 12 23 -33.00471 0.00001
65 Torsion 1 2 12 24 147.56028 -0.00004
66 Torsion 1 6 5 4 2.87099 -0.00001
67 Torsion 1 6 5 8 -176.86131 0.00009
68 Torsion 1 6 14 18 142.13113 0.00001
69 Torsion 1 6 14 19 -39.97293 0.00000
70 Torsion 1 9 10 15 103.64514 0.00008
71 Torsion 1 9 10 16 -17.17143 -0.00005
72 Torsion 1 9 10 17 -135.18627 0.00000
73 Torsion 1 9 11 20 9.15966 0.00002
74 Torsion 1 9 11 21 -172.07864 -0.00001
75 Torsion 2 1 6 5 -2.83327 -0.00005
76 Torsion 2 1 6 14 177.27460 -0.00001
77 Torsion 2 1 9 10 -77.71538 0.00003
78 Torsion 2 1 9 11 89.84909 0.00007
79 Torsion 2 3 4 5 -1.72474 0.00005
80 Torsion 2 3 4 13 178.45824 -0.00001
81 Torsion 3 2 1 6 0.50991 0.00010
82 Torsion 3 2 1 9 -179.79678 0.00003
83 Torsion 3 2 12 23 147.11701 -0.00001
84 Torsion 3 2 12 24 -32.31801 -0.00006
85 Torsion 3 4 5 6 -0.47007 0.00001
86 Torsion 3 4 5 8 179.25505 -0.00009
87 Torsion 3 4 13 22 -178.38487 0.00004
88 Torsion 4 3 2 12 -178.41178 -0.00009
89 Torsion 4 5 6 14 -177.23213 -0.00005
90 Torsion 5 4 3 7 178.77082 0.00001
91 Torsion 5 4 13 22 1.80521 -0.00002
92 Torsion 5 6 1 9 177.46732 0.00003
93 Torsion 5 6 14 18 -37.76845 0.00005
94 Torsion 5 6 14 19 140.12749 0.00004
95 Torsion 6 1 2 12 -179.35953 0.00008
96 Torsion 6 1 9 10 101.95970 -0.00005
97 Torsion 6 1 9 11 -90.47582 -0.00001
98 Torsion 6 5 4 13 179.33554 0.00007
99 Torsion 7 3 2 12 1.09348 -0.00005
100 Torsion 7 3 4 13 -1.04620 -0.00005
101 Torsion 8 5 4 13 -0.93935 -0.00002
102 Torsion 8 5 6 14 3.03556 0.00005
103 Torsion 9 1 2 12 0.33377 0.00001
104 Torsion 9 1 6 14 -2.42480 0.00006
105 Torsion 10 9 11 20 177.49543 0.00006
106 Torsion 10 9 11 21 -3.74287 0.00003
107 Torsion 11 9 10 15 -63.77554 0.00008
108 Torsion 11 9 10 16 175.40789 -0.00005
109 Torsion 11 9 10 17 57.39305 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.31424E-07
Largest S eigenvalue : 6.00182E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.31D-07 5.36D-07 5.47D-07 2.07D-06 4.23D-06 6.00D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 9642.1
Time prior to 1st pass: 9642.1
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317221542 -2.44D+03 9.06D-05 3.23D-04 9667.3
d= 0,ls=0.0,diis 2 -1015.9317752437 -5.31D-05 1.12D-05 7.21D-06 9688.9
d= 0,ls=0.0,diis 3 -1015.9317723406 2.90D-06 8.01D-06 4.16D-05 9710.5
d= 0,ls=0.0,diis 4 -1015.9317761873 -3.85D-06 1.70D-06 9.72D-07 9732.0
d= 0,ls=0.0,diis 5 -1015.9317762472 -5.99D-08 8.74D-07 3.52D-07 9753.5
Total DFT energy = -1015.931776247211
One electron energy = -4216.869951084633
Coulomb energy = 1904.452263470527
Exchange-Corr. energy = -127.866010356584
Nuclear repulsion energy = 1424.351921723479
Numeric. integr. density = 131.999980210103
Total iterative time = 111.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023639D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452891 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273956D+00
MO Center= 2.0D+00, -2.5D-02, -8.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.366594 14 N s 433 0.250624 19 O s
404 0.249205 18 O s 349 0.162981 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273310D+00
MO Center= -2.1D+00, 2.7D-01, 4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.366702 12 N s 530 0.251743 23 O s
559 0.248232 24 O s 291 0.160071 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262322D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400914 11 N s 491 0.249870 21 O s
462 0.239750 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130038D+00
MO Center= -3.4D-01, -3.9D+00, -3.3D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505031 13 O s 320 0.349371 13 O s
312 -0.171466 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101525D+00
MO Center= 2.5D+00, -6.2D-02, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.352954 18 O s 433 -0.352316 19 O s
408 0.242754 18 O s 437 -0.242234 19 O s
347 -0.157970 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100596D+00
MO Center= -2.7D+00, 3.2D-01, 5.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353170 24 O s 530 -0.350613 23 O s
534 -0.246132 23 O s 563 0.244847 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080589D+00
MO Center= 5.8D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350769 21 O s 462 -0.347302 20 O s
466 -0.256658 20 O s 495 0.253869 21 O s
260 0.202899 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015826D+00
MO Center= 9.4D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401555 9 N s 204 0.244079 9 N s
6 0.179104 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415509D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220281 6 C s 35 0.214143 2 C s
122 0.184471 5 C s 64 0.180117 3 C s
200 -0.155957 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768786D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262322 2 C s 151 -0.256560 6 C s
64 0.163875 3 C s 353 0.163964 14 N s
295 -0.162113 12 N s 122 -0.156984 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349448D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278796 4 C s 6 -0.179534 1 C s
64 0.171581 3 C s 122 0.171405 5 C s
Vector 30 Occ=2.000000D+00 E=-7.737643D-01
MO Center= 1.5D-03, 1.0D+00, -4.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.195161 11 N s 229 -0.193546 10 C s
6 -0.176486 1 C s
Vector 31 Occ=2.000000D+00 E=-7.704599D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.312598 10 C s 6 -0.189404 1 C s
10 -0.150481 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563810D-01
MO Center= 3.6D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281194 5 C s 64 -0.260859 3 C s
345 -0.160271 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990651D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217929 4 C s 318 0.157542 13 O py
Vector 34 Occ=2.000000D+00 E=-6.491937D-01
MO Center= -2.3D-01, -6.2D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.143824 1 C py 287 0.144219 12 N s
151 0.137155 6 C s
Vector 35 Occ=2.000000D+00 E=-6.392881D-01
MO Center= 1.9D-01, -2.6D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219362 14 N s 408 -0.171046 18 O s
404 -0.166433 18 O s 437 -0.165500 19 O s
433 -0.160358 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186040D-01
MO Center= 4.6D-02, -9.4D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.155135 19 O s
Vector 37 Occ=2.000000D+00 E=-5.974796D-01
MO Center= -3.7D-01, -3.7D-01, -7.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.216887 9 N s 534 -0.172353 23 O s
266 -0.155939 11 N s 530 -0.150419 23 O s
Vector 38 Occ=2.000000D+00 E=-5.866589D-01
MO Center= 5.7D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.300105 9 N s 466 -0.257737 20 O s
462 -0.237839 20 O s 258 0.233016 11 N s
495 -0.227515 21 O s 491 -0.204159 21 O s
266 -0.190476 11 N s 262 0.155439 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802671D-01
MO Center= 4.9D-02, -3.6D-04, -3.5D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.207964 9 N s 353 0.158964 14 N s
290 0.152054 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731828D-01
MO Center= -7.0D-01, -3.2D-01, 2.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.197914 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.667082D-01
MO Center= 1.3D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271193 11 N px 255 0.178799 11 N px
263 0.165288 11 N px
Vector 42 Occ=2.000000D+00 E=-5.638823D-01
MO Center= 1.7D+00, -1.3D-01, -7.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241661 14 N pz 435 0.166082 19 O py
437 0.160486 19 O s 344 0.159031 14 N pz
408 -0.158883 18 O s
Vector 43 Occ=2.000000D+00 E=-5.582891D-01
MO Center= -1.9D+00, -6.7D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238601 24 O s 559 0.200936 24 O s
288 0.178291 12 N px 560 -0.172451 24 O px
Vector 44 Occ=2.000000D+00 E=-5.547472D-01
MO Center= -5.7D-02, 1.6D+00, 2.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178082 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492493D-01
MO Center= 9.9D-01, -7.7D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202784 14 N py 437 -0.191214 19 O s
408 0.164589 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311052D-01
MO Center= 5.6D-02, -3.8D-01, 6.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.158163 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158614D-01
MO Center= -2.5D-01, 5.8D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.169645 20 O s 495 -0.166532 21 O s
260 0.156630 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870672D-01
MO Center= -5.8D-01, -3.7D-01, -2.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155841 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804865D-01
MO Center= -3.2D-01, -2.5D+00, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.231624 13 O pz 101 -0.213980 4 C s
16 -0.203277 1 C py 323 0.201340 13 O pz
96 0.200256 4 C pz 266 0.185649 11 N s
315 0.157806 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720822D-01
MO Center= -5.2D-02, -9.0D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.137642 10 C px 65 0.135095 3 C px
186 0.129794 8 H s
Vector 51 Occ=2.000000D+00 E=-4.577037D-01
MO Center= -3.7D-01, 1.1D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.192668 10 C px 370 -0.169888 15 H s
Vector 52 Occ=2.000000D+00 E=-4.444792D-01
MO Center= -2.4D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222557 10 C py 380 -0.207986 16 H s
266 0.176197 11 N s 390 0.166695 17 H s
227 0.159385 10 C py 235 0.151131 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360505D-01
MO Center= -4.1D-01, -3.2D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255237 13 O px 320 -0.221095 13 O s
321 0.200435 13 O px 313 0.178848 13 O px
94 -0.169219 4 C px 98 -0.161228 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148791D-01
MO Center= -2.1D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.258427 11 N s 319 -0.224862 13 O pz
101 -0.210712 4 C s 323 -0.200272 13 O pz
16 -0.188569 1 C py 9 0.160011 1 C pz
154 0.154564 6 C pz 315 -0.153556 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612804D-01
MO Center= -2.5D-02, -6.2D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.190311 18 O py 561 0.181048 24 O py
410 0.172704 18 O py 565 0.164880 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568660D-01
MO Center= 2.2D+00, 1.8D-01, -1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.312847 1 C py 436 0.248266 19 O pz
101 0.236575 4 C s 440 0.229323 19 O pz
407 -0.219894 18 O pz 160 -0.209230 6 C px
411 -0.195647 18 O pz 155 -0.172691 6 C s
432 0.171359 19 O pz 406 -0.153142 18 O py
Vector 57 Occ=2.000000D+00 E=-3.557192D-01
MO Center= -2.0D+00, 5.3D-01, 5.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.225605 23 O pz 531 -0.215500 23 O px
537 0.210027 23 O pz 535 -0.202187 23 O px
562 -0.158728 24 O pz 529 0.156369 23 O pz
39 0.151091 2 C s 527 -0.151111 23 O px
Vector 58 Occ=2.000000D+00 E=-3.528198D-01
MO Center= -1.2D+00, 3.7D-01, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.214936 12 N s 44 0.205688 2 C px
16 0.198692 1 C py 562 0.193713 24 O pz
434 0.183724 19 O px 566 0.179664 24 O pz
438 0.170226 19 O px 45 -0.167118 2 C py
353 0.164042 14 N s 101 0.160858 4 C s
Vector 59 Occ=2.000000D+00 E=-3.501546D-01
MO Center= 7.8D-01, 2.3D-01, -5.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.224603 19 O px 438 0.209553 19 O px
160 -0.168543 6 C px 430 0.157305 19 O px
407 -0.152340 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.444398D-01
MO Center= 4.7D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.404535 9 N s 494 0.279588 21 O pz
498 0.254299 21 O pz 16 -0.226830 1 C py
465 0.211133 20 O pz 490 0.196056 21 O pz
101 -0.190976 4 C s 469 0.182696 20 O pz
461 0.151375 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362741D-01
MO Center= -2.6D-01, -6.1D-02, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.211517 24 O py 565 0.191098 24 O py
406 -0.181292 18 O py 531 0.171824 23 O px
410 -0.161001 18 O py 535 0.160666 23 O px
434 0.155886 19 O px
Vector 62 Occ=2.000000D+00 E=-3.278346D-01
MO Center= 4.2D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.283661 20 O px 492 0.283804 21 O px
467 -0.257445 20 O px 496 0.256845 21 O px
459 -0.195251 20 O px 488 0.195279 21 O px
101 0.168543 4 C s 208 -0.164605 9 N s
16 0.153440 1 C py
Vector 63 Occ=2.000000D+00 E=-3.200926D-01
MO Center= -4.5D-02, -6.4D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.159902 11 N s 38 -0.154376 2 C pz
434 -0.154770 19 O px 125 0.151488 5 C pz
Vector 64 Occ=2.000000D+00 E=-3.178315D-01
MO Center= 3.6D-01, 7.6D-01, 9.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.238473 20 O py 468 0.212544 20 O py
494 -0.209994 21 O pz 10 0.198911 1 C s
498 -0.197343 21 O pz 266 -0.195134 11 N s
460 0.167455 20 O py 469 0.160789 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.976566D-01
MO Center= 8.7D-02, 1.2D+00, 3.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.307301 9 N px 205 0.301110 9 N px
197 0.206928 9 N px 11 -0.164759 1 C px
Vector 66 Occ=2.000000D+00 E=-2.917199D-01
MO Center= 3.4D-02, -3.2D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174820 1 C pz 319 0.167219 13 O pz
323 0.160386 13 O pz 494 -0.159967 21 O pz
498 -0.153114 21 O pz 464 0.150557 20 O py
Vector 67 Occ=0.000000D+00 E=-1.325112D-01
MO Center= -6.0D-01, -5.4D-01, -9.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.267259 1 C py 101 0.203841 4 C s
294 -0.202263 12 N pz 129 -0.192209 5 C pz
71 0.185228 3 C pz 266 -0.181352 11 N s
290 -0.179440 12 N pz 133 -0.168776 5 C pz
162 0.163647 6 C pz 537 0.163351 23 O pz
Vector 68 Occ=0.000000D+00 E=-1.252924D-01
MO Center= 4.2D-01, -7.2D-02, -3.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.247180 1 C py 352 -0.230531 14 N pz
13 0.227000 1 C pz 101 0.226491 4 C s
348 -0.200610 14 N pz 266 -0.188266 11 N s
294 -0.182271 12 N pz 411 0.180113 18 O pz
44 0.167530 2 C px 440 0.167870 19 O pz
Vector 69 Occ=0.000000D+00 E=-6.545807D-02
MO Center= 4.9D-01, 1.5D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.470928 14 N s 263 0.397605 11 N px
259 0.335769 11 N px 496 -0.242102 21 O px
160 -0.236434 6 C px 467 -0.235606 20 O px
255 0.224915 11 N px 492 -0.206583 21 O px
392 -0.198334 17 H s 295 -0.193862 12 N s
Vector 70 Occ=0.000000D+00 E=-6.096649D-02
MO Center= 1.2D-01, -6.7D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.403305 1 C py 100 -0.342827 4 C pz
17 -0.327539 1 C pz 160 -0.297176 6 C px
208 -0.280857 9 N s 266 0.249879 11 N s
96 -0.238593 4 C pz 101 0.236522 4 C s
13 -0.234879 1 C pz 162 0.228073 6 C pz
Vector 71 Occ=0.000000D+00 E=-5.588622D-02
MO Center= -4.5D-01, -8.0D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.495380 6 C pz 133 -0.452100 5 C pz
42 -0.335862 2 C pz 46 -0.310281 2 C pz
158 0.277680 6 C pz 353 0.278168 14 N s
129 -0.262058 5 C pz 75 0.232620 3 C pz
38 -0.218492 2 C pz 71 0.207093 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.066621D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.222908 8 H s 518 1.072936 22 H s
131 -0.878569 5 C px 101 -0.679054 4 C s
517 0.626785 22 H s 160 0.548657 6 C px
103 0.507870 4 C py 295 -0.499281 12 N s
44 -0.462015 2 C px 97 -0.423605 4 C s
Vector 73 Occ=0.000000D+00 E=-1.221740D-02
MO Center= -9.1D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.205385 10 C s 382 -2.187355 16 H s
208 -1.308450 9 N s 178 -1.272991 7 H s
233 1.112666 10 C s 73 -1.016803 3 C px
353 0.910854 14 N s 44 0.846384 2 C px
160 -0.837749 6 C px 392 -0.721856 17 H s
Vector 74 Occ=0.000000D+00 E= 2.423254D-03
MO Center= 5.9D-01, -1.9D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.524092 8 H s 131 -2.794618 5 C px
178 -2.578351 7 H s 73 -2.504390 3 C px
16 -2.289014 1 C py 101 -1.870607 4 C s
237 -1.666437 10 C s 15 -1.641112 1 C px
208 1.627757 9 N s 160 1.458335 6 C px
Vector 75 Occ=0.000000D+00 E= 5.720743D-03
MO Center= -2.3D+00, -1.9D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.969821 7 H s 73 2.772724 3 C px
72 -1.515211 3 C s 44 -1.452759 2 C px
15 1.420090 1 C px 101 -1.176620 4 C s
382 -1.125515 16 H s 353 1.066084 14 N s
131 1.027620 5 C px 160 -0.991224 6 C px
Vector 76 Occ=0.000000D+00 E= 1.102945D-02
MO Center= 2.8D-01, 3.3D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.778298 10 C s 188 3.337125 8 H s
160 2.749525 6 C px 131 -2.699858 5 C px
353 -1.724593 14 N s 372 -1.490696 15 H s
392 -1.428092 17 H s 103 -1.368881 4 C py
295 -1.362640 12 N s 518 -1.363703 22 H s
Vector 77 Occ=0.000000D+00 E= 2.724443D-02
MO Center= 2.0D-01, 7.1D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.108181 16 H s 295 2.639049 12 N s
208 -2.053464 9 N s 17 2.034560 1 C pz
392 -1.808157 17 H s 46 -1.500912 2 C pz
160 -1.425399 6 C px 211 -1.371829 9 N pz
269 -1.349228 11 N pz 372 -1.275969 15 H s
Vector 78 Occ=0.000000D+00 E= 3.316017D-02
MO Center= -2.9D-01, 5.2D-01, -9.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.174806 2 C px 160 2.931678 6 C px
295 2.723459 12 N s 392 2.534871 17 H s
353 -2.140479 14 N s 45 -1.940122 2 C py
372 -1.833774 15 H s 178 1.573227 7 H s
188 -1.551342 8 H s 103 -1.066176 4 C py
Vector 79 Occ=0.000000D+00 E= 3.791373D-02
MO Center= -6.3D-01, -2.7D-02, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.398487 15 H s 162 1.803749 6 C pz
16 1.633388 1 C py 133 -1.514724 5 C pz
382 -1.465522 16 H s 101 1.366336 4 C s
295 -1.206338 12 N s 392 -1.151525 17 H s
46 1.132659 2 C pz 45 1.065344 2 C py
Vector 80 Occ=0.000000D+00 E= 4.995121D-02
MO Center= -3.9D-01, 4.6D-02, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.183775 10 C s 103 3.709133 4 C py
44 -3.195877 2 C px 101 -2.870658 4 C s
132 -2.776440 5 C py 16 -2.489653 1 C py
188 -2.193882 8 H s 15 2.167895 1 C px
518 2.065247 22 H s 372 -1.982115 15 H s
Vector 81 Occ=0.000000D+00 E= 5.642013D-02
MO Center= 3.9D-01, -2.5D+00, -9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.495600 6 C px 15 -2.721944 1 C px
132 2.627183 5 C py 518 2.430801 22 H s
103 2.330296 4 C py 372 2.279097 15 H s
44 2.181604 2 C px 392 -2.167121 17 H s
208 2.060732 9 N s 324 1.815730 13 O s
Vector 82 Occ=0.000000D+00 E= 6.040309D-02
MO Center= 2.7D-01, -6.0D-01, -8.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.980262 6 C px 188 -3.264085 8 H s
16 -3.176661 1 C py 353 -3.176658 14 N s
237 3.124685 10 C s 208 2.929663 9 N s
392 -2.490576 17 H s 15 -2.413829 1 C px
178 -2.243050 7 H s 43 2.120886 2 C s
Vector 83 Occ=0.000000D+00 E= 6.773043D-02
MO Center= -8.9D-01, -1.2D+00, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 3.694910 12 N s 16 -3.670766 1 C py
237 3.613641 10 C s 266 3.487256 11 N s
101 -3.169311 4 C s 44 3.010194 2 C px
103 -3.015123 4 C py 162 -2.661988 6 C pz
46 -2.574768 2 C pz 45 -2.487444 2 C py
Vector 84 Occ=0.000000D+00 E= 7.061954D-02
MO Center= -7.2D-02, -7.8D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.640945 1 C py 295 -3.039233 12 N s
372 -2.010710 15 H s 46 1.952144 2 C pz
353 1.959983 14 N s 101 1.813120 4 C s
103 1.801274 4 C py 162 1.759920 6 C pz
75 -1.593346 3 C pz 266 1.532526 11 N s
Vector 85 Occ=0.000000D+00 E= 7.468904D-02
MO Center= 8.6D-02, -1.2D+00, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.749721 5 C py 188 3.061682 8 H s
295 -2.958054 12 N s 44 -2.514389 2 C px
266 -2.473926 11 N s 392 2.371858 17 H s
16 2.344935 1 C py 101 2.271313 4 C s
382 -2.274201 16 H s 161 -2.208376 6 C py
Vector 86 Occ=0.000000D+00 E= 8.189579D-02
MO Center= -5.9D-02, 6.3D-02, -4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.738642 1 C py 160 -4.568388 6 C px
208 -3.400910 9 N s 101 3.218729 4 C s
73 -2.403623 3 C px 178 -2.308744 7 H s
132 2.243407 5 C py 382 2.152822 16 H s
103 2.103203 4 C py 43 -1.773943 2 C s
Vector 87 Occ=0.000000D+00 E= 8.752054D-02
MO Center= 1.2D-02, -9.9D-01, -8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.598046 10 C s 16 -5.048219 1 C py
101 -4.125960 4 C s 208 -3.392702 9 N s
104 2.591583 4 C pz 266 2.372657 11 N s
239 -2.008241 10 C py 17 1.805979 1 C pz
269 -1.699167 11 N pz 178 -1.676874 7 H s
Vector 88 Occ=0.000000D+00 E= 8.975603D-02
MO Center= -8.9D-01, -1.1D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.899056 14 N s 295 -4.537413 12 N s
237 3.780864 10 C s 131 3.337540 5 C px
160 -3.318016 6 C px 162 3.113138 6 C pz
567 3.076655 24 O s 188 -2.660448 8 H s
208 -2.650667 9 N s 102 -2.530353 4 C px
Vector 89 Occ=0.000000D+00 E= 9.416949D-02
MO Center= 3.1D-01, -1.0D+00, -6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.437789 1 C py 101 7.579578 4 C s
266 -6.706768 11 N s 353 -6.635702 14 N s
188 -6.494547 8 H s 208 -6.439593 9 N s
103 6.150662 4 C py 131 4.936759 5 C px
44 4.788168 2 C px 161 3.680242 6 C py
Vector 90 Occ=0.000000D+00 E= 9.804733D-02
MO Center= -5.6D-01, -3.6D-01, -8.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.122656 10 C s 15 -6.413796 1 C px
16 -5.759654 1 C py 73 -4.817985 3 C px
131 -4.662160 5 C px 101 -4.596800 4 C s
178 -4.594249 7 H s 160 4.389556 6 C px
74 -3.925906 3 C py 188 3.696326 8 H s
Vector 91 Occ=0.000000D+00 E= 1.034187D-01
MO Center= 7.7D-03, -1.3D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.064980 5 C px 73 6.913950 3 C px
178 5.968050 7 H s 188 -5.329383 8 H s
160 -3.537514 6 C px 102 -3.381704 4 C px
74 3.353970 3 C py 15 2.990838 1 C px
237 2.894754 10 C s 208 -2.797350 9 N s
Vector 92 Occ=0.000000D+00 E= 1.069472D-01
MO Center= 3.5D-01, 7.7D-02, -7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.068212 18 O s 266 3.772209 11 N s
295 3.671728 12 N s 353 -3.303810 14 N s
354 -2.774180 14 N px 101 -2.572503 4 C s
237 -2.543529 10 C s 355 2.509951 14 N py
470 -2.340076 20 O s 46 -2.245268 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.109958D-01
MO Center= -9.3D-01, 2.1D-02, -6.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.936433 10 C s 16 6.020393 1 C py
101 5.515302 4 C s 266 -4.874512 11 N s
74 4.643399 3 C py 178 4.334215 7 H s
211 4.176059 9 N pz 73 3.762095 3 C px
103 -3.389984 4 C py 295 3.341119 12 N s
Vector 94 Occ=0.000000D+00 E= 1.150789D-01
MO Center= -5.4D-01, -8.3D-01, -3.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.733186 10 C s 131 -6.444430 5 C px
101 -6.351614 4 C s 160 6.019511 6 C px
188 5.228240 8 H s 178 5.195027 7 H s
208 -4.906549 9 N s 14 -4.507429 1 C s
266 4.442209 11 N s 295 -3.833907 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168016D-01
MO Center= -2.2D-01, 4.0D-01, -4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.233118 10 C s 295 -3.765799 12 N s
382 -3.742799 16 H s 268 3.537775 11 N py
266 -3.480048 11 N s 499 -3.012437 21 O s
211 2.878964 9 N pz 17 2.860965 1 C pz
103 2.828871 4 C py 45 2.723521 2 C py
Vector 96 Occ=0.000000D+00 E= 1.235283D-01
MO Center= 4.7D-01, 8.5D-03, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.157003 11 N py 470 5.055825 20 O s
353 4.498954 14 N s 101 4.386426 4 C s
16 4.122964 1 C py 237 -3.803118 10 C s
499 -3.546552 21 O s 160 -3.525568 6 C px
266 -3.430198 11 N s 15 3.402622 1 C px
Vector 97 Occ=0.000000D+00 E= 1.296726D-01
MO Center= -4.0D-01, 1.0D+00, -8.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.089411 9 N s 17 -7.486639 1 C pz
266 -6.779038 11 N s 46 5.619154 2 C pz
162 5.328527 6 C pz 382 -5.276920 16 H s
16 -5.069854 1 C py 237 -4.488624 10 C s
372 4.492063 15 H s 75 -4.024552 3 C pz
Vector 98 Occ=0.000000D+00 E= 1.342179D-01
MO Center= -1.4D-01, 2.8D-01, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.608770 1 C py 101 17.360760 4 C s
237 -8.180990 10 C s 208 -8.024766 9 N s
160 -7.879210 6 C px 266 -7.429464 11 N s
132 7.102143 5 C py 44 5.236814 2 C px
295 5.195937 12 N s 43 -5.110815 2 C s
Vector 99 Occ=0.000000D+00 E= 1.353013D-01
MO Center= -7.6D-01, -3.5D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.122767 2 C px 15 -6.092867 1 C px
237 5.532801 10 C s 567 -5.340071 24 O s
103 -4.815965 4 C py 538 4.838486 23 O s
45 -4.721550 2 C py 73 -4.670052 3 C px
296 -4.340302 12 N px 132 4.053424 5 C py
Vector 100 Occ=0.000000D+00 E= 1.366573D-01
MO Center= -2.8D-01, 5.6D-01, -1.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.787266 11 N s 101 -11.098893 4 C s
16 -11.002041 1 C py 208 -7.514798 9 N s
162 5.389267 6 C pz 382 5.195647 16 H s
237 4.753564 10 C s 44 -4.466144 2 C px
269 -4.348779 11 N pz 43 4.143494 2 C s
Vector 101 Occ=0.000000D+00 E= 1.465820D-01
MO Center= -6.7D-01, 8.4D-01, -3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.992589 1 C py 208 -10.983616 9 N s
160 -10.130837 6 C px 101 10.070243 4 C s
353 8.342085 14 N s 237 -8.297058 10 C s
15 6.461243 1 C px 74 5.471551 3 C py
43 -5.127577 2 C s 162 4.450728 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.483696D-01
MO Center= -3.2D-01, -3.0D-01, -2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.042244 1 C py 101 10.294654 4 C s
44 9.667679 2 C px 15 -8.697470 1 C px
132 7.248677 5 C py 237 -6.604275 10 C s
160 6.429008 6 C px 266 -6.175488 11 N s
102 5.888966 4 C px 159 -5.420740 6 C s
Vector 103 Occ=0.000000D+00 E= 1.552295D-01
MO Center= -4.1D-02, -2.2D-01, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.036269 14 N s 160 -7.376865 6 C px
208 -5.789904 9 N s 266 5.269384 11 N s
470 5.204020 20 O s 499 -5.082382 21 O s
268 4.980922 11 N py 103 4.828314 4 C py
131 4.803759 5 C px 412 -3.815419 18 O s
Vector 104 Occ=0.000000D+00 E= 1.556783D-01
MO Center= 1.6D-01, 6.8D-02, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.008392 11 N s 237 -6.765180 10 C s
208 -6.469442 9 N s 353 5.865304 14 N s
44 5.336208 2 C px 567 -4.570612 24 O s
15 -4.407703 1 C px 295 4.095645 12 N s
46 3.725317 2 C pz 269 -3.636331 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.578440D-01
MO Center= 4.1D-01, 6.5D-01, -9.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.729483 2 C py 16 -6.441657 1 C py
441 -5.610651 19 O s 101 -5.226114 4 C s
44 -5.047095 2 C px 74 -4.891244 3 C py
392 -4.912421 17 H s 295 -4.378021 12 N s
43 4.174593 2 C s 132 -4.191637 5 C py
Vector 106 Occ=0.000000D+00 E= 1.662504D-01
MO Center= -2.6D-01, 2.5D-01, -2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.631862 1 C py 101 13.586795 4 C s
295 -9.459493 12 N s 266 -8.538163 11 N s
74 8.156828 3 C py 132 7.494554 5 C py
160 -6.190026 6 C px 103 -5.252355 4 C py
237 -5.126146 10 C s 441 -5.059320 19 O s
Vector 107 Occ=0.000000D+00 E= 1.722306D-01
MO Center= 7.2D-01, 3.3D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.906010 18 O s 46 -5.898673 2 C pz
266 5.411330 11 N s 208 -5.339350 9 N s
538 -4.492741 23 O s 355 4.375727 14 N py
441 -3.965975 19 O s 237 -3.566675 10 C s
103 -3.427915 4 C py 354 -3.384437 14 N px
Vector 108 Occ=0.000000D+00 E= 1.770059D-01
MO Center= -7.3D-01, -4.5D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.903756 9 N s 160 11.826656 6 C px
353 -9.794088 14 N s 266 -8.638324 11 N s
17 -6.341150 1 C pz 15 -5.132804 1 C px
211 4.713453 9 N pz 412 4.123193 18 O s
45 -4.041417 2 C py 268 3.797470 11 N py
Vector 109 Occ=0.000000D+00 E= 1.812514D-01
MO Center= -2.8D-01, -1.4D+00, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.684746 12 N s 44 10.649582 2 C px
103 -9.542785 4 C py 45 -8.907877 2 C py
266 7.480241 11 N s 74 7.205479 3 C py
162 -6.874660 6 C pz 17 6.735986 1 C pz
46 -6.673058 2 C pz 353 -6.644159 14 N s
Vector 110 Occ=0.000000D+00 E= 1.825299D-01
MO Center= -4.1D-01, -5.2D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.093454 12 N s 44 13.875403 2 C px
16 13.336159 1 C py 266 -12.687023 11 N s
101 12.376751 4 C s 237 -8.509371 10 C s
46 -7.100265 2 C pz 159 -6.947826 6 C s
43 -6.513556 2 C s 538 -5.903324 23 O s
Vector 111 Occ=0.000000D+00 E= 1.853768D-01
MO Center= -2.0D-01, -8.5D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.951447 1 C pz 16 9.914050 1 C py
208 -9.676671 9 N s 162 -7.752176 6 C pz
101 7.615009 4 C s 15 7.274890 1 C px
46 -6.902374 2 C pz 355 -5.620693 14 N py
441 5.009456 19 O s 103 4.490478 4 C py
Vector 112 Occ=0.000000D+00 E= 1.861016D-01
MO Center= -1.9D-01, -6.1D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.816702 6 C px 353 -12.731613 14 N s
295 6.884394 12 N s 16 -6.514000 1 C py
15 -6.066832 1 C px 44 5.834109 2 C px
74 -5.765573 3 C py 132 -5.652279 5 C py
162 -5.665613 6 C pz 161 5.539215 6 C py
Vector 113 Occ=0.000000D+00 E= 1.961018D-01
MO Center= -1.7D-01, 6.1D-01, -3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.833124 10 C s 266 13.967587 11 N s
101 -13.064220 4 C s 16 -12.151794 1 C py
208 -11.355044 9 N s 160 10.142052 6 C px
353 -9.469975 14 N s 162 -7.666733 6 C pz
132 -6.402446 5 C py 17 5.818170 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085905D-01
MO Center= 9.2D-01, -2.0D-01, 7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.960606 1 C py 353 -17.428538 14 N s
101 16.881382 4 C s 266 -11.925640 11 N s
237 -9.088065 10 C s 160 8.473855 6 C px
72 7.588601 3 C s 295 -7.374090 12 N s
132 7.256652 5 C py 268 7.090145 11 N py
Vector 115 Occ=0.000000D+00 E= 2.096325D-01
MO Center= 1.4D-01, -1.1D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.138613 1 C py 101 9.943426 4 C s
208 -7.843197 9 N s 237 -6.131609 10 C s
74 4.712501 3 C py 132 4.519956 5 C py
160 -4.493807 6 C px 295 -4.043429 12 N s
382 -3.445380 16 H s 15 3.301994 1 C px
Vector 116 Occ=0.000000D+00 E= 2.149899D-01
MO Center= -7.9D-02, -2.3D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.047016 1 C pz 16 -9.978397 1 C py
101 -8.660841 4 C s 295 -6.758856 12 N s
266 6.654301 11 N s 162 -5.889087 6 C pz
46 -5.856879 2 C pz 44 -5.614837 2 C px
353 5.162318 14 N s 209 -3.949292 9 N px
Vector 117 Occ=0.000000D+00 E= 2.191492D-01
MO Center= 3.5D-01, -6.9D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.365892 2 C px 295 9.765082 12 N s
15 -6.976172 1 C px 45 -5.586170 2 C py
188 -5.249968 8 H s 46 -5.017435 2 C pz
16 4.903853 1 C py 131 4.881076 5 C px
159 -4.774027 6 C s 160 4.639637 6 C px
Vector 118 Occ=0.000000D+00 E= 2.245241D-01
MO Center= 5.2D-02, -3.7D-01, -5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.537756 1 C py 101 11.568487 4 C s
44 8.781134 2 C px 266 -6.910995 11 N s
74 6.623922 3 C py 353 6.101139 14 N s
237 -6.043342 10 C s 159 -5.002986 6 C s
208 -4.871389 9 N s 162 4.506906 6 C pz
Vector 119 Occ=0.000000D+00 E= 2.278873D-01
MO Center= -1.6D-01, -3.2D-01, 4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.123256 1 C py 17 -8.472413 1 C pz
15 -8.149723 1 C px 266 -8.162199 11 N s
101 7.949262 4 C s 46 6.967020 2 C pz
44 6.437206 2 C px 160 6.003288 6 C px
159 -5.533954 6 C s 178 5.124797 7 H s
Vector 120 Occ=0.000000D+00 E= 2.313364D-01
MO Center= -3.2D-01, 5.9D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.707621 14 N s 237 7.692812 10 C s
160 -7.281317 6 C px 17 -6.823358 1 C pz
162 5.431964 6 C pz 161 -5.262003 6 C py
470 -5.116512 20 O s 295 4.850546 12 N s
268 -4.636783 11 N py 240 4.362658 10 C pz
Vector 121 Occ=0.000000D+00 E= 2.395892D-01
MO Center= -2.1D-01, 5.8D-02, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.660848 6 C px 16 -12.271876 1 C py
101 -9.517511 4 C s 353 -9.267850 14 N s
15 -8.968154 1 C px 131 -6.617218 5 C px
43 6.318955 2 C s 161 4.361307 6 C py
44 4.086276 2 C px 132 -4.071967 5 C py
Vector 122 Occ=0.000000D+00 E= 2.428465D-01
MO Center= -6.7D-01, -1.3D+00, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.656865 1 C py 237 -11.042301 10 C s
45 10.558197 2 C py 103 9.097803 4 C py
101 7.421905 4 C s 297 -5.938280 12 N py
74 -5.531785 3 C py 208 -5.077011 9 N s
132 4.792740 5 C py 295 -4.038158 12 N s
Vector 123 Occ=0.000000D+00 E= 2.498715D-01
MO Center= -9.4D-01, 2.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.002996 1 C px 44 -9.501128 2 C px
101 -8.099412 4 C s 16 -7.838778 1 C py
237 6.404477 10 C s 73 5.794317 3 C px
132 -4.985196 5 C py 266 4.902589 11 N s
296 4.762045 12 N px 161 4.038856 6 C py
Vector 124 Occ=0.000000D+00 E= 2.515038D-01
MO Center= -5.3D-01, -2.1D-03, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.564713 10 C s 17 10.452168 1 C pz
16 -9.873642 1 C py 101 -9.242569 4 C s
162 -9.057687 6 C pz 295 -6.928446 12 N s
297 -6.928879 12 N py 538 5.984849 23 O s
74 -5.808496 3 C py 131 -5.427412 5 C px
Vector 125 Occ=0.000000D+00 E= 2.585725D-01
MO Center= 3.6D-01, -1.1D+00, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.073870 11 N s 16 -14.666283 1 C py
101 -14.198785 4 C s 132 -11.683855 5 C py
17 -8.549018 1 C pz 43 7.570029 2 C s
74 -7.067254 3 C py 237 -7.036295 10 C s
159 6.411779 6 C s 160 6.070843 6 C px
Vector 126 Occ=0.000000D+00 E= 2.603254D-01
MO Center= 9.0D-02, -1.6D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.625024 1 C py 101 22.962284 4 C s
208 -19.978262 9 N s 17 12.942003 1 C pz
237 -12.536974 10 C s 160 -12.366947 6 C px
15 11.467158 1 C px 131 10.905421 5 C px
74 10.295674 3 C py 46 -9.476800 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.625998D-01
MO Center= -2.7D-01, -5.6D-01, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.792855 1 C py 101 12.645857 4 C s
237 -11.054510 10 C s 295 -8.715030 12 N s
266 -8.025891 11 N s 45 6.278161 2 C py
132 6.017617 5 C py 15 -5.629520 1 C px
103 4.786917 4 C py 102 4.535906 4 C px
Vector 128 Occ=0.000000D+00 E= 2.696813D-01
MO Center= -5.1D-02, 3.8D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -13.084279 9 N s 237 13.087783 10 C s
44 7.939744 2 C px 266 7.619024 11 N s
295 7.163719 12 N s 15 -6.730984 1 C px
233 5.129021 10 C s 73 -4.354283 3 C px
132 4.187252 5 C py 161 -3.610351 6 C py
Vector 129 Occ=0.000000D+00 E= 2.779383D-01
MO Center= -3.0D-01, 1.1D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.564718 1 C pz 46 -13.844635 2 C pz
162 -12.294335 6 C pz 295 9.126966 12 N s
353 -7.874382 14 N s 266 -7.778910 11 N s
237 -7.467727 10 C s 15 6.622011 1 C px
101 6.336882 4 C s 16 6.208401 1 C py
Vector 130 Occ=0.000000D+00 E= 2.797124D-01
MO Center= 4.7D-02, -9.7D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.773391 9 N s 44 -6.095636 2 C px
16 -5.129472 1 C py 297 4.566435 12 N py
104 4.482314 4 C pz 103 -4.446466 4 C py
499 4.428004 21 O s 161 -4.323992 6 C py
266 -4.127104 11 N s 295 -4.092537 12 N s
Vector 131 Occ=0.000000D+00 E= 2.865418D-01
MO Center= 1.4D-02, 3.0D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.284844 9 N s 16 -16.313689 1 C py
353 14.926966 14 N s 15 -14.851240 1 C px
101 -14.119935 4 C s 161 -10.668939 6 C py
131 -7.754119 5 C px 160 7.135054 6 C px
355 7.120158 14 N py 233 -6.588916 10 C s
Vector 132 Occ=0.000000D+00 E= 2.905502D-01
MO Center= 4.1D-01, -3.6D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.539901 14 N s 161 -8.173166 6 C py
355 6.856251 14 N py 441 -6.859718 19 O s
14 -6.348463 1 C s 73 6.317204 3 C px
237 5.804677 10 C s 162 5.622323 6 C pz
72 -5.455307 3 C s 268 -5.219593 11 N py
Vector 133 Occ=0.000000D+00 E= 2.928349D-01
MO Center= 9.3D-03, -4.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.915731 14 N s 73 -7.253564 3 C px
16 6.217070 1 C py 15 -6.037109 1 C px
208 -5.785168 9 N s 295 -5.335074 12 N s
101 4.918903 4 C s 155 -4.708407 6 C s
178 -4.211324 7 H s 131 -3.790181 5 C px
Vector 134 Occ=0.000000D+00 E= 2.950815D-01
MO Center= -2.6D-01, -1.3D+00, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.476956 5 C px 73 10.290500 3 C px
266 8.573857 11 N s 102 -8.377655 4 C px
188 -7.890924 8 H s 160 -7.224414 6 C px
44 -5.738022 2 C px 132 -5.556142 5 C py
208 -5.477591 9 N s 103 4.896571 4 C py
Vector 135 Occ=0.000000D+00 E= 2.978680D-01
MO Center= -1.1D+00, -8.5D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.521862 1 C py 101 15.661891 4 C s
208 -14.089806 9 N s 15 12.050091 1 C px
295 11.833856 12 N s 160 -10.576138 6 C px
43 -8.904591 2 C s 237 -6.634126 10 C s
131 6.554045 5 C px 74 6.105123 3 C py
Vector 136 Occ=0.000000D+00 E= 3.024083D-01
MO Center= 5.1D-01, -5.9D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.591969 1 C px 353 -7.335130 14 N s
160 -5.802620 6 C px 44 -5.265107 2 C px
355 4.949317 14 N py 412 4.809801 18 O s
266 -3.871611 11 N s 354 3.709167 14 N px
298 -3.563045 12 N pz 46 3.532145 2 C pz
Vector 137 Occ=0.000000D+00 E= 3.122146D-01
MO Center= 9.0D-01, 6.8D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.730100 9 N s 266 -12.364647 11 N s
353 6.524480 14 N s 237 -6.086119 10 C s
269 4.900393 11 N pz 268 3.969973 11 N py
412 -3.747464 18 O s 101 2.979445 4 C s
296 -2.939591 12 N px 267 2.800083 11 N px
Vector 138 Occ=0.000000D+00 E= 3.143273D-01
MO Center= -5.7D-01, 9.3D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.397031 9 N s 266 -11.459191 11 N s
295 9.581492 12 N s 237 -6.274188 10 C s
209 5.266543 9 N px 39 -5.053777 2 C s
46 5.046846 2 C pz 211 4.863207 9 N pz
268 4.444312 11 N py 16 -4.371969 1 C py
Vector 139 Occ=0.000000D+00 E= 3.152036D-01
MO Center= -4.1D-01, -4.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.678438 1 C py 101 12.686534 4 C s
160 -10.720308 6 C px 15 10.167936 1 C px
43 -9.784116 2 C s 295 9.308385 12 N s
208 -9.242114 9 N s 296 9.167087 12 N px
74 8.293079 3 C py 353 7.696844 14 N s
Vector 140 Occ=0.000000D+00 E= 3.181088D-01
MO Center= 5.1D-01, -3.6D-01, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.204926 11 N s 210 -7.789809 9 N py
161 -6.609744 6 C py 354 6.499083 14 N px
101 -6.444494 4 C s 295 -5.637305 12 N s
45 5.403316 2 C py 324 5.389416 13 O s
16 -5.042386 1 C py 73 -4.800303 3 C px
Vector 141 Occ=0.000000D+00 E= 3.218797D-01
MO Center= 1.2D-01, 2.8D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.899576 9 N s 266 -10.924771 11 N s
44 9.615050 2 C px 15 -8.920330 1 C px
17 -8.870000 1 C pz 45 -7.015492 2 C py
161 -6.971994 6 C py 269 6.855605 11 N pz
295 6.431279 12 N s 160 6.304469 6 C px
Vector 142 Occ=0.000000D+00 E= 3.255827D-01
MO Center= 4.0D-01, 8.3D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.955531 11 N s 208 -18.645771 9 N s
211 -12.575547 9 N pz 101 -11.137993 4 C s
161 -10.204803 6 C py 269 -8.731583 11 N pz
268 -8.530058 11 N py 103 -6.502432 4 C py
210 -5.686444 9 N py 14 -5.497083 1 C s
Vector 143 Occ=0.000000D+00 E= 3.322217D-01
MO Center= 1.1D-01, 1.4D+00, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.383795 11 N s 237 -8.345908 10 C s
295 7.424203 12 N s 101 -6.914288 4 C s
211 -6.669901 9 N pz 16 -5.461590 1 C py
160 4.731100 6 C px 131 -4.621958 5 C px
240 -3.904863 10 C pz 132 -3.635126 5 C py
Vector 144 Occ=0.000000D+00 E= 3.356410D-01
MO Center= -5.5D-01, 1.3D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.645966 9 N py 237 -12.907928 10 C s
101 11.838731 4 C s 266 -10.976108 11 N s
160 -8.519367 6 C px 353 8.551279 14 N s
45 8.057679 2 C py 10 7.638894 1 C s
16 7.495848 1 C py 44 7.462838 2 C px
Vector 145 Occ=0.000000D+00 E= 3.395628D-01
MO Center= -4.9D-01, -7.7D-01, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.174536 11 N s 74 6.988728 3 C py
15 5.244901 1 C px 295 -4.993481 12 N s
160 -4.732054 6 C px 353 -4.418488 14 N s
355 -4.425791 14 N py 441 4.391461 19 O s
162 -4.208642 6 C pz 45 -3.950035 2 C py
Vector 146 Occ=0.000000D+00 E= 3.470515D-01
MO Center= 7.6D-01, -2.1D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 41.819885 11 N s 101 -33.205776 4 C s
16 -31.896671 1 C py 160 15.329808 6 C px
14 -10.681071 1 C s 211 -10.715645 9 N pz
43 10.125649 2 C s 159 8.623246 6 C s
132 -8.510240 5 C py 297 7.846197 12 N py
Vector 147 Occ=0.000000D+00 E= 3.484349D-01
MO Center= -8.9D-02, -2.4D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.833084 1 C py 237 -14.624966 10 C s
101 12.825309 4 C s 353 9.251417 14 N s
15 -8.845183 1 C px 44 8.409116 2 C px
208 -7.685096 9 N s 355 6.756619 14 N py
159 -6.457322 6 C s 441 -6.285851 19 O s
Vector 148 Occ=0.000000D+00 E= 3.556343D-01
MO Center= 6.0D-01, -4.2D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.711090 6 C px 16 -13.517485 1 C py
208 8.385321 9 N s 101 -7.290153 4 C s
43 6.183273 2 C s 103 -5.875886 4 C py
324 -5.578635 13 O s 15 -5.381685 1 C px
131 -5.259316 5 C px 353 -5.285110 14 N s
Vector 149 Occ=0.000000D+00 E= 3.612032D-01
MO Center= -1.1D+00, -3.0D-02, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.952260 11 N s 44 16.219614 2 C px
16 14.688322 1 C py 208 -13.056326 9 N s
45 -11.571400 2 C py 353 11.513216 14 N s
15 -10.588342 1 C px 159 -9.948745 6 C s
74 6.861873 3 C py 161 -6.289496 6 C py
Vector 150 Occ=0.000000D+00 E= 3.631043D-01
MO Center= 2.7D-01, 8.0D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.042746 11 N s 208 -19.605366 9 N s
211 -13.794720 9 N pz 295 11.721696 12 N s
101 -10.805535 4 C s 160 -9.176735 6 C px
268 -9.052757 11 N py 45 -8.693155 2 C py
103 -7.444122 4 C py 353 7.272701 14 N s
Vector 151 Occ=0.000000D+00 E= 3.690867D-01
MO Center= 1.7D-01, 2.7D-01, -9.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.425763 1 C py 237 -11.754211 10 C s
101 11.224128 4 C s 208 -10.256086 9 N s
160 -8.420032 6 C px 45 7.926649 2 C py
353 6.195139 14 N s 103 5.886010 4 C py
412 -5.683076 18 O s 210 -5.471711 9 N py
Vector 152 Occ=0.000000D+00 E= 3.714362D-01
MO Center= 4.3D-02, 3.0D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.910364 4 C py 266 -12.874279 11 N s
16 12.569752 1 C py 297 -10.835303 12 N py
161 10.505391 6 C py 538 9.227771 23 O s
101 9.145677 4 C s 295 -8.845767 12 N s
45 6.338483 2 C py 74 -5.379593 3 C py
Vector 153 Occ=0.000000D+00 E= 3.781371D-01
MO Center= -2.6D-01, -4.1D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.814733 1 C py 295 -12.683196 12 N s
45 12.075945 2 C py 103 12.022883 4 C py
208 -8.709556 9 N s 101 7.681680 4 C s
74 -7.383906 3 C py 355 -6.432919 14 N py
44 -6.308295 2 C px 268 6.261336 11 N py
Vector 154 Occ=0.000000D+00 E= 3.837722D-01
MO Center= 1.2D-01, 9.0D-01, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 31.971664 1 C py 101 31.895724 4 C s
266 -26.311874 11 N s 208 -26.017569 9 N s
103 14.144629 4 C py 45 12.245092 2 C py
237 -11.476835 10 C s 72 11.006534 3 C s
14 10.431738 1 C s 353 -9.989003 14 N s
Vector 155 Occ=0.000000D+00 E= 3.887372D-01
MO Center= 1.2D-01, 7.2D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 49.579196 11 N s 101 -37.720641 4 C s
16 -31.840823 1 C py 237 18.244463 10 C s
211 -17.520403 9 N pz 208 -17.392624 9 N s
132 -13.503263 5 C py 268 -13.513863 11 N py
44 -12.812492 2 C px 14 -12.158078 1 C s
Vector 156 Occ=0.000000D+00 E= 3.937459D-01
MO Center= -7.6D-01, -2.6D-02, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.589145 1 C py 101 26.856749 4 C s
295 25.048898 12 N s 160 -19.154161 6 C px
43 -13.837231 2 C s 266 -11.847315 11 N s
353 11.775304 14 N s 567 -11.522893 24 O s
208 -11.134912 9 N s 15 10.679088 1 C px
Vector 157 Occ=0.000000D+00 E= 4.013535D-01
MO Center= 5.3D-01, 5.3D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.673451 1 C py 208 -20.802859 9 N s
353 -15.645052 14 N s 101 14.366764 4 C s
470 -10.577411 20 O s 160 -9.423101 6 C px
15 8.803518 1 C px 17 7.903002 1 C pz
268 -7.773203 11 N py 131 7.303739 5 C px
Vector 158 Occ=0.000000D+00 E= 4.102150D-01
MO Center= 5.9D-01, 7.5D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.062448 9 N s 353 -26.011387 14 N s
16 -18.463120 1 C py 101 -12.122708 4 C s
266 -11.812000 11 N s 160 11.426344 6 C px
441 10.948201 19 O s 17 -9.972326 1 C pz
44 -9.381587 2 C px 267 8.841255 11 N px
Vector 159 Occ=0.000000D+00 E= 4.146070D-01
MO Center= -7.7D-01, 6.1D-01, 6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.253430 12 N s 44 18.284217 2 C px
15 -16.663162 1 C px 160 15.648426 6 C px
208 13.261374 9 N s 296 -11.818005 12 N px
567 -11.005341 24 O s 237 10.944978 10 C s
101 -10.285526 4 C s 45 -10.115787 2 C py
Vector 160 Occ=0.000000D+00 E= 4.173860D-01
MO Center= 6.7D-01, 2.1D-01, -8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.365915 14 N s 208 22.735390 9 N s
16 -15.776203 1 C py 266 -11.831813 11 N s
101 -10.787222 4 C s 237 10.728410 10 C s
412 -9.747216 18 O s 295 8.924729 12 N s
269 8.724514 11 N pz 441 -7.954465 19 O s
Vector 161 Occ=0.000000D+00 E= 4.274246D-01
MO Center= -3.5D-01, 1.8D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.475809 11 N s 101 -14.727226 4 C s
16 -13.265368 1 C py 211 -12.042118 9 N pz
353 -11.345994 14 N s 295 11.288864 12 N s
160 10.684902 6 C px 210 9.466079 9 N py
567 -9.287408 24 O s 17 8.237952 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.382480D-01
MO Center= -4.0D-01, 2.0D-02, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.794095 11 N s 160 -10.266340 6 C px
15 9.038060 1 C px 44 -9.069249 2 C px
237 -8.267724 10 C s 17 -7.526391 1 C pz
162 6.950614 6 C pz 68 5.442693 3 C s
356 -5.165465 14 N pz 46 5.011750 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.447171D-01
MO Center= 6.6D-02, -5.4D-02, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.039781 1 C py 101 12.952671 4 C s
266 -11.226397 11 N s 470 -10.186416 20 O s
499 8.866017 21 O s 74 8.490985 3 C py
160 -7.802466 6 C px 39 -7.359805 2 C s
155 -7.340101 6 C s 132 6.373567 5 C py
Vector 164 Occ=0.000000D+00 E= 4.480632D-01
MO Center= -4.1D-02, 7.8D-02, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.484572 11 N s 470 -15.184403 20 O s
44 -14.009036 2 C px 101 -13.346084 4 C s
160 -9.467803 6 C px 74 -9.343745 3 C py
46 9.143196 2 C pz 17 -9.049609 1 C pz
15 8.336023 1 C px 16 -7.628217 1 C py
Vector 165 Occ=0.000000D+00 E= 4.592674D-01
MO Center= -8.5D-02, -4.8D-01, 7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.146753 1 C py 101 14.289047 4 C s
208 -13.182516 9 N s 441 10.249113 19 O s
237 -5.900161 10 C s 355 -5.790171 14 N py
324 -5.375070 13 O s 538 -5.311933 23 O s
72 5.187397 3 C s 353 -4.395948 14 N s
Vector 166 Occ=0.000000D+00 E= 4.648333D-01
MO Center= 1.1D-02, -7.4D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.282570 12 N s 266 11.826362 11 N s
353 10.270181 14 N s 237 -9.680028 10 C s
441 -9.599748 19 O s 499 -8.800593 21 O s
10 -8.490895 1 C s 538 -8.408540 23 O s
68 -7.539482 3 C s 412 6.730438 18 O s
Vector 167 Occ=0.000000D+00 E= 4.671563D-01
MO Center= -1.1D+00, -1.6D-01, 8.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 15.412807 23 O s 295 -12.273396 12 N s
208 -9.684544 9 N s 567 -8.569126 24 O s
160 -8.258602 6 C px 45 7.792220 2 C py
297 -7.786658 12 N py 44 -7.197133 2 C px
298 -7.031529 12 N pz 15 6.562778 1 C px
Vector 168 Occ=0.000000D+00 E= 4.762000D-01
MO Center= 3.9D-02, 3.4D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.755085 9 N py 538 11.688388 23 O s
353 10.908271 14 N s 160 -9.052836 6 C px
16 8.904389 1 C py 268 -8.742910 11 N py
101 8.462575 4 C s 295 -7.786290 12 N s
441 -7.489998 19 O s 211 -7.286006 9 N pz
Vector 169 Occ=0.000000D+00 E= 4.781058D-01
MO Center= -1.5D-01, -5.7D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.826936 19 O s 567 -12.002049 24 O s
295 11.922422 12 N s 44 10.050945 2 C px
412 -8.742306 18 O s 68 -8.577855 3 C s
297 -7.776164 12 N py 355 -7.393525 14 N py
353 -7.183452 14 N s 538 6.997187 23 O s
Vector 170 Occ=0.000000D+00 E= 4.830987D-01
MO Center= 3.0D-01, -3.4D-01, -5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.134633 11 N s 412 -15.856261 18 O s
160 -13.440869 6 C px 208 -11.292390 9 N s
353 11.324967 14 N s 567 10.820828 24 O s
15 10.592165 1 C px 101 -10.063490 4 C s
441 10.044817 19 O s 470 -9.281866 20 O s
Vector 171 Occ=0.000000D+00 E= 4.940854D-01
MO Center= -4.8D-01, 3.3D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.861503 1 C py 266 -22.332851 11 N s
101 21.223971 4 C s 499 15.650376 21 O s
268 -11.313295 11 N py 538 -10.080788 23 O s
470 -9.974318 20 O s 567 9.920243 24 O s
210 9.173038 9 N py 237 -9.054643 10 C s
Vector 172 Occ=0.000000D+00 E= 5.013712D-01
MO Center= -3.2D-01, 4.4D-01, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 12.089544 21 O s 567 -11.543498 24 O s
470 -9.133301 20 O s 16 8.761423 1 C py
101 8.786448 4 C s 237 -8.648933 10 C s
266 -8.511980 11 N s 295 7.796338 12 N s
44 7.129490 2 C px 10 -6.890617 1 C s
center of mass
--------------
x = -0.06343202 y = -0.02913376 z = 0.03047162
moments of inertia (a.u.)
------------------
4067.879266034663 -149.812510740604 564.912413420351
-149.812510740604 3679.709660706784 -531.234748712508
564.912413420351 -531.234748712508 6151.764680927219
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.210666 4.854474 4.854474 -9.919614
1 0 1 0 -2.200077 1.653000 1.653000 -5.506077
1 0 0 1 -1.567714 -0.294031 -0.294031 -0.979652
2 2 0 0 -88.923144 -775.116079 -775.116079 1461.309014
2 1 1 0 -5.109536 -36.301286 -36.301286 67.493036
2 1 0 1 0.812060 142.233926 142.233926 -283.655792
2 0 2 0 -67.756251 -900.686071 -900.686071 1733.615890
2 0 1 1 -3.856779 -129.331117 -129.331117 254.805455
2 0 0 2 -79.380694 -245.944184 -245.944184 412.507673
Line search:
step= 1.00 grad=-1.1D-05 hess= 3.8D-06 energy= -1015.931776 mode=downhill
new step= 1.49 predicted energy= -1015.931777
--------
Step 29
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07451650 0.06453292 -0.17532438
2 C 6.0000 -1.27642735 -0.59591909 0.12027126
3 C 6.0000 -1.41768437 -1.96887275 0.05137538
4 C 6.0000 -0.31944123 -2.75420662 -0.28514395
5 C 6.0000 0.89382908 -2.14467479 -0.58580201
6 C 6.0000 0.98548152 -0.76441225 -0.55424443
7 H 1.0000 -2.37022646 -2.42659154 0.26655523
8 H 1.0000 1.76967224 -2.72223569 -0.84466664
9 N 7.0000 0.07645227 1.46767797 -0.10314008
10 C 6.0000 -0.41189281 2.39319523 -1.11870588
11 N 7.0000 0.48075550 1.99271347 1.11104632
12 N 7.0000 -2.48556348 0.16056041 0.52591708
13 O 8.0000 -0.49995546 -4.09541320 -0.30811703
14 N 7.0000 2.29082383 -0.19158116 -0.95145039
15 H 1.0000 -1.31119579 2.90629065 -0.78144440
16 H 1.0000 -0.62328413 1.80901140 -2.00936219
17 H 1.0000 0.35927235 3.12261411 -1.35002464
18 O 8.0000 3.28854957 -0.80252367 -0.59947056
19 O 8.0000 2.27865504 0.82240335 -1.63162300
20 O 8.0000 0.83746620 1.19015519 1.96566658
21 O 8.0000 0.46540264 3.20804622 1.20683929
22 H 1.0000 0.31977373 -4.54934638 -0.52888540
23 O 8.0000 -2.33186323 1.18230276 1.17446607
24 O 8.0000 -3.56218317 -0.30893018 0.18520415
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.2953528741
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.8909173567 -5.4962358435 -0.9693116700
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.31616E-07
Largest S eigenvalue : 5.99559E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.32D-07 5.36D-07 5.48D-07 2.07D-06 4.23D-06 6.00D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 9756.1
Time prior to 1st pass: 9756.1
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317635225 -2.44D+03 4.48D-05 7.96D-05 9781.2
d= 0,ls=0.0,diis 2 -1015.9317764808 -1.30D-05 6.81D-06 3.18D-06 9802.9
d= 0,ls=0.0,diis 3 -1015.9317750896 1.39D-06 5.56D-06 1.92D-05 9824.4
d= 0,ls=0.0,diis 4 -1015.9317768427 -1.75D-06 9.08D-07 1.19D-07 9846.0
d= 0,ls=0.0,diis 5 -1015.9317768484 -5.67D-09 3.99D-07 7.03D-08 9867.6
Total DFT energy = -1015.931776848381
One electron energy = -4216.756631497672
Coulomb energy = 1904.395332149939
Exchange-Corr. energy = -127.865830374701
Nuclear repulsion energy = 1424.295352874054
Numeric. integr. density = 131.999980514174
Total iterative time = 111.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023634D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452890 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273936D+00
MO Center= 1.9D+00, -2.2D-02, -8.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.364980 14 N s 433 0.249552 19 O s
404 0.248062 18 O s 349 0.162157 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273308D+00
MO Center= -2.1D+00, 2.6D-01, 4.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.365101 12 N s 530 0.250913 23 O s
559 0.246913 24 O s 291 0.159456 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262363D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400888 11 N s 491 0.250271 21 O s
462 0.239394 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130087D+00
MO Center= -3.4D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505031 13 O s 320 0.349354 13 O s
312 -0.171467 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101508D+00
MO Center= 2.5D+00, -6.2D-02, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.353015 18 O s 433 -0.352293 19 O s
408 0.242787 18 O s 437 -0.242220 19 O s
347 -0.157988 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100578D+00
MO Center= -2.7D+00, 3.2D-01, 5.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353396 24 O s 530 -0.350429 23 O s
534 -0.246008 23 O s 563 0.244965 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080664D+00
MO Center= 5.8D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350532 21 O s 462 -0.347495 20 O s
466 -0.256750 20 O s 495 0.253748 21 O s
260 0.202896 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015803D+00
MO Center= 9.4D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401597 9 N s 204 0.244045 9 N s
6 0.179103 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415264D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220198 6 C s 35 0.214218 2 C s
122 0.184452 5 C s 64 0.180184 3 C s
200 -0.155954 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768577D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262290 2 C s 151 -0.256606 6 C s
64 0.163771 3 C s 353 0.163798 14 N s
295 -0.162083 12 N s 122 -0.157065 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349468D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278810 4 C s 6 -0.179521 1 C s
64 0.171653 3 C s 122 0.171282 5 C s
Vector 30 Occ=2.000000D+00 E=-7.737419D-01
MO Center= 1.3D-03, 1.0D+00, -4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.194803 11 N s 229 -0.191444 10 C s
6 -0.177619 1 C s
Vector 31 Occ=2.000000D+00 E=-7.704359D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.313774 10 C s 6 -0.188290 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563623D-01
MO Center= 3.8D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281164 5 C s 64 -0.260867 3 C s
345 -0.160392 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990918D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217943 4 C s 318 0.157557 13 O py
Vector 34 Occ=2.000000D+00 E=-6.492102D-01
MO Center= -2.3D-01, -6.2D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.143941 1 C py 287 -0.143859 12 N s
151 -0.136954 6 C s
Vector 35 Occ=2.000000D+00 E=-6.392930D-01
MO Center= 1.9D-01, -2.6D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219463 14 N s 408 -0.171152 18 O s
404 -0.166515 18 O s 437 -0.165555 19 O s
433 -0.160390 19 O s
Vector 36 Occ=2.000000D+00 E=-6.185956D-01
MO Center= 4.4D-02, -9.3D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.155093 19 O s
Vector 37 Occ=2.000000D+00 E=-5.974649D-01
MO Center= -3.7D-01, -3.7D-01, -7.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.216106 9 N s 534 -0.172335 23 O s
266 -0.155795 11 N s 530 -0.150363 23 O s
Vector 38 Occ=2.000000D+00 E=-5.866866D-01
MO Center= 5.7D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.299560 9 N s 466 -0.257730 20 O s
462 -0.237884 20 O s 258 0.233204 11 N s
495 -0.227895 21 O s 491 -0.204509 21 O s
266 -0.190116 11 N s 262 0.155539 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802717D-01
MO Center= 5.0D-02, -3.2D-03, -5.7D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.208167 9 N s 353 0.159130 14 N s
290 0.152063 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731686D-01
MO Center= -6.9D-01, -3.2D-01, 2.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.197510 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.667226D-01
MO Center= 1.3D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271131 11 N px 255 0.178757 11 N px
263 0.165227 11 N px
Vector 42 Occ=2.000000D+00 E=-5.638787D-01
MO Center= 1.6D+00, -1.3D-01, -7.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241687 14 N pz 435 0.166079 19 O py
437 0.160472 19 O s 344 0.159048 14 N pz
408 -0.158499 18 O s
Vector 43 Occ=2.000000D+00 E=-5.583000D-01
MO Center= -1.9D+00, -6.7D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238669 24 O s 559 0.201010 24 O s
288 0.178343 12 N px 560 -0.172436 24 O px
Vector 44 Occ=2.000000D+00 E=-5.547492D-01
MO Center= -5.6D-02, 1.6D+00, 2.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178115 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492456D-01
MO Center= 9.9D-01, -7.8D-02, -4.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202753 14 N py 437 -0.191268 19 O s
408 0.164559 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311194D-01
MO Center= 5.6D-02, -3.8D-01, 5.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.157682 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158852D-01
MO Center= -2.5D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.169901 20 O s 495 -0.166425 21 O s
260 0.156562 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870888D-01
MO Center= -5.8D-01, -3.8D-01, -3.2D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155803 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804819D-01
MO Center= -3.2D-01, -2.5D+00, -2.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.231437 13 O pz 101 -0.214877 4 C s
16 -0.204887 1 C py 323 0.201189 13 O pz
96 0.200094 4 C pz 266 0.186664 11 N s
315 0.157677 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720900D-01
MO Center= -5.1D-02, -9.0D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.137803 10 C px 65 0.135107 3 C px
186 0.129742 8 H s
Vector 51 Occ=2.000000D+00 E=-4.576586D-01
MO Center= -3.6D-01, 1.1D+00, -7.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.193233 10 C px 370 -0.169419 15 H s
Vector 52 Occ=2.000000D+00 E=-4.444936D-01
MO Center= -2.5D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222682 10 C py 380 -0.208996 16 H s
266 0.177362 11 N s 390 0.164770 17 H s
227 0.159471 10 C py 235 0.151175 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360694D-01
MO Center= -4.1D-01, -3.2D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255205 13 O px 320 -0.221056 13 O s
321 0.200406 13 O px 313 0.178828 13 O px
94 -0.169249 4 C px 98 -0.161336 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148574D-01
MO Center= -2.1D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.257651 11 N s 319 -0.224700 13 O pz
101 -0.209581 4 C s 323 -0.200135 13 O pz
16 -0.188190 1 C py 9 0.159947 1 C pz
154 0.154528 6 C pz 315 -0.153443 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612614D-01
MO Center= -2.8D-02, -6.2D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.190250 18 O py 561 0.180897 24 O py
410 0.172655 18 O py 565 0.164769 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568507D-01
MO Center= 2.2D+00, 1.8D-01, -9.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.313890 1 C py 436 0.248210 19 O pz
101 0.236866 4 C s 440 0.229221 19 O pz
407 -0.219885 18 O pz 160 -0.208859 6 C px
411 -0.195658 18 O pz 155 -0.172657 6 C s
432 0.171318 19 O pz 406 -0.153361 18 O py
Vector 57 Occ=2.000000D+00 E=-3.557385D-01
MO Center= -2.0D+00, 5.3D-01, 5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.224996 23 O pz 531 -0.216028 23 O px
537 0.209532 23 O pz 535 -0.202682 23 O px
562 -0.158520 24 O pz 529 0.155946 23 O pz
39 0.151018 2 C s 527 -0.151482 23 O px
Vector 58 Occ=2.000000D+00 E=-3.528162D-01
MO Center= -1.2D+00, 3.7D-01, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.215569 12 N s 44 0.206130 2 C px
16 0.198464 1 C py 562 0.193838 24 O pz
434 0.182888 19 O px 566 0.179788 24 O pz
438 0.169426 19 O px 45 -0.167462 2 C py
353 0.163063 14 N s 101 0.160552 4 C s
Vector 59 Occ=2.000000D+00 E=-3.501624D-01
MO Center= 7.9D-01, 2.3D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.225442 19 O px 438 0.210319 19 O px
160 -0.168569 6 C px 430 0.157891 19 O px
407 -0.152791 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.444664D-01
MO Center= 4.7D-01, 2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.404038 9 N s 494 0.280183 21 O pz
498 0.254859 21 O pz 16 -0.227120 1 C py
465 0.210749 20 O pz 490 0.196464 21 O pz
101 -0.191084 4 C s 469 0.182270 20 O pz
461 0.151116 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362655D-01
MO Center= -2.5D-01, -6.2D-02, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.211271 24 O py 565 0.190908 24 O py
406 -0.181405 18 O py 531 0.170887 23 O px
410 -0.161102 18 O py 535 0.159806 23 O px
434 0.156062 19 O px
Vector 62 Occ=2.000000D+00 E=-3.278608D-01
MO Center= 4.2D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.283562 20 O px 492 0.283617 21 O px
467 -0.257290 20 O px 496 0.256680 21 O px
459 -0.195182 20 O px 488 0.195150 21 O px
101 0.168686 4 C s 208 -0.164076 9 N s
16 0.153523 1 C py
Vector 63 Occ=2.000000D+00 E=-3.200979D-01
MO Center= -4.9D-02, -6.4D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.160466 11 N s 38 -0.154351 2 C pz
434 -0.154733 19 O px 125 0.151236 5 C pz
Vector 64 Occ=2.000000D+00 E=-3.178333D-01
MO Center= 3.6D-01, 7.6D-01, 9.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.239016 20 O py 468 0.213085 20 O py
494 -0.209385 21 O pz 10 0.198845 1 C s
498 -0.196764 21 O pz 266 -0.195192 11 N s
460 0.167830 20 O py 469 0.161336 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.976495D-01
MO Center= 8.9D-02, 1.2D+00, 3.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.307522 9 N px 205 0.301348 9 N px
197 0.207081 9 N px 11 -0.164775 1 C px
209 0.150049 9 N px
Vector 66 Occ=2.000000D+00 E=-2.917598D-01
MO Center= 3.3D-02, -3.2D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.175121 1 C pz 319 0.167506 13 O pz
323 0.160651 13 O pz 494 -0.159692 21 O pz
498 -0.152843 21 O pz 464 0.150378 20 O py
Vector 67 Occ=0.000000D+00 E=-1.325166D-01
MO Center= -6.0D-01, -5.4D-01, -9.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.268878 1 C py 101 0.205177 4 C s
294 -0.202243 12 N pz 129 -0.192153 5 C pz
71 0.185314 3 C pz 266 -0.183582 11 N s
290 -0.179448 12 N pz 133 -0.168738 5 C pz
162 0.163885 6 C pz 537 0.163385 23 O pz
Vector 68 Occ=0.000000D+00 E=-1.253137D-01
MO Center= 4.2D-01, -7.2D-02, -3.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.247115 1 C py 352 -0.230518 14 N pz
13 0.227040 1 C pz 101 0.226216 4 C s
348 -0.200600 14 N pz 266 -0.189380 11 N s
294 -0.182057 12 N pz 411 0.180129 18 O pz
44 0.167767 2 C px 440 0.167881 19 O pz
Vector 69 Occ=0.000000D+00 E=-6.546967D-02
MO Center= 4.9D-01, 1.5D+00, 9.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.470471 14 N s 263 0.397759 11 N px
259 0.335860 11 N px 496 -0.242281 21 O px
160 -0.235506 6 C px 467 -0.235669 20 O px
255 0.224980 11 N px 492 -0.206746 21 O px
392 -0.197428 17 H s 463 -0.194800 20 O px
Vector 70 Occ=0.000000D+00 E=-6.097246D-02
MO Center= 1.2D-01, -6.7D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.400392 1 C py 100 -0.343109 4 C pz
17 -0.328303 1 C pz 160 -0.297646 6 C px
208 -0.278947 9 N s 266 0.250913 11 N s
96 -0.238807 4 C pz 13 -0.234954 1 C pz
101 0.234359 4 C s 162 0.226504 6 C pz
Vector 71 Occ=0.000000D+00 E=-5.590303D-02
MO Center= -4.5D-01, -8.0D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.497101 6 C pz 133 -0.451887 5 C pz
42 -0.335242 2 C pz 46 -0.309110 2 C pz
158 0.278263 6 C pz 353 0.277850 14 N s
129 -0.261453 5 C pz 75 0.233123 3 C pz
38 -0.218131 2 C pz 71 0.207772 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.065608D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.222859 8 H s 518 1.072983 22 H s
131 -0.878010 5 C px 101 -0.677483 4 C s
517 0.626652 22 H s 160 0.548561 6 C px
103 0.507710 4 C py 295 -0.497129 12 N s
44 -0.462382 2 C px 97 -0.423708 4 C s
Vector 73 Occ=0.000000D+00 E=-1.222637D-02
MO Center= -9.1D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.211013 10 C s 382 -2.191290 16 H s
208 -1.313644 9 N s 178 -1.274583 7 H s
233 1.113277 10 C s 73 -1.018693 3 C px
353 0.920763 14 N s 44 0.844595 2 C px
160 -0.839685 6 C px 392 -0.719991 17 H s
Vector 74 Occ=0.000000D+00 E= 2.418336D-03
MO Center= 6.0D-01, -1.9D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.521454 8 H s 131 -2.790584 5 C px
178 -2.567959 7 H s 73 -2.496534 3 C px
16 -2.292672 1 C py 101 -1.870714 4 C s
237 -1.663076 10 C s 15 -1.633255 1 C px
208 1.627840 9 N s 160 1.454848 6 C px
Vector 75 Occ=0.000000D+00 E= 5.720697D-03
MO Center= -2.3D+00, -1.9D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.975777 7 H s 73 2.781977 3 C px
72 -1.515498 3 C s 44 -1.462064 2 C px
15 1.428389 1 C px 101 -1.175960 4 C s
382 -1.122723 16 H s 353 1.066083 14 N s
131 1.037162 5 C px 160 -0.999061 6 C px
Vector 76 Occ=0.000000D+00 E= 1.102937D-02
MO Center= 2.8D-01, 3.2D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.784226 10 C s 188 3.337763 8 H s
160 2.751477 6 C px 131 -2.699602 5 C px
353 -1.718511 14 N s 372 -1.486050 15 H s
392 -1.431311 17 H s 103 -1.369800 4 C py
295 -1.363403 12 N s 518 -1.364357 22 H s
Vector 77 Occ=0.000000D+00 E= 2.723209D-02
MO Center= 2.0D-01, 7.2D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.113136 16 H s 295 2.642474 12 N s
208 -2.059198 9 N s 17 2.038224 1 C pz
392 -1.818281 17 H s 46 -1.500833 2 C pz
160 -1.442279 6 C px 211 -1.370377 9 N pz
269 -1.348986 11 N pz 372 -1.271359 15 H s
Vector 78 Occ=0.000000D+00 E= 3.315837D-02
MO Center= -2.9D-01, 5.0D-01, -9.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.193775 2 C px 160 2.926867 6 C px
295 2.725502 12 N s 392 2.527800 17 H s
353 -2.151126 14 N s 45 -1.942735 2 C py
372 -1.825946 15 H s 178 1.572120 7 H s
188 -1.551565 8 H s 103 -1.066382 4 C py
Vector 79 Occ=0.000000D+00 E= 3.790034D-02
MO Center= -6.3D-01, -9.1D-03, -5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.414471 15 H s 162 1.806539 6 C pz
16 1.660663 1 C py 133 -1.512934 5 C pz
382 -1.453850 16 H s 101 1.384908 4 C s
295 -1.206332 12 N s 392 -1.177059 17 H s
46 1.131205 2 C pz 45 1.073605 2 C py
Vector 80 Occ=0.000000D+00 E= 4.993296D-02
MO Center= -3.9D-01, 4.9D-02, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.179861 10 C s 103 3.707289 4 C py
44 -3.192146 2 C px 101 -2.865378 4 C s
132 -2.771896 5 C py 16 -2.481301 1 C py
188 -2.187762 8 H s 15 2.163095 1 C px
518 2.064457 22 H s 372 -1.981959 15 H s
Vector 81 Occ=0.000000D+00 E= 5.646006D-02
MO Center= 3.9D-01, -2.5D+00, -9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.461117 6 C px 15 -2.690589 1 C px
132 2.627535 5 C py 518 2.428424 22 H s
103 2.323467 4 C py 372 2.268538 15 H s
44 2.163338 2 C px 392 -2.147017 17 H s
208 2.040584 9 N s 324 1.820377 13 O s
Vector 82 Occ=0.000000D+00 E= 6.039115D-02
MO Center= 2.7D-01, -6.0D-01, -8.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.994505 6 C px 188 -3.254177 8 H s
16 -3.196650 1 C py 353 -3.178660 14 N s
237 3.137124 10 C s 208 2.941961 9 N s
392 -2.492363 17 H s 15 -2.419061 1 C px
178 -2.235579 7 H s 43 2.113105 2 C s
Vector 83 Occ=0.000000D+00 E= 6.775274D-02
MO Center= -8.9D-01, -1.2D+00, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 3.698391 12 N s 16 -3.667175 1 C py
237 3.598406 10 C s 266 3.517872 11 N s
101 -3.166133 4 C s 44 3.019377 2 C px
103 -3.015839 4 C py 162 -2.638765 6 C pz
46 -2.564151 2 C pz 45 -2.490264 2 C py
Vector 84 Occ=0.000000D+00 E= 7.059500D-02
MO Center= -6.8D-02, -7.7D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.648043 1 C py 295 -3.007099 12 N s
372 -2.024738 15 H s 46 1.964372 2 C pz
353 1.952569 14 N s 101 1.811524 4 C s
103 1.801984 4 C py 162 1.778246 6 C pz
75 -1.601107 3 C pz 266 1.555866 11 N s
Vector 85 Occ=0.000000D+00 E= 7.470718D-02
MO Center= 8.0D-02, -1.2D+00, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.761478 5 C py 188 3.085895 8 H s
295 -2.968747 12 N s 44 -2.501181 2 C px
266 -2.443009 11 N s 16 2.370703 1 C py
392 2.374754 17 H s 101 2.279434 4 C s
382 -2.276899 16 H s 161 -2.212342 6 C py
Vector 86 Occ=0.000000D+00 E= 8.191274D-02
MO Center= -6.1D-02, 5.6D-02, -4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.747314 1 C py 160 -4.571014 6 C px
208 -3.402555 9 N s 101 3.220683 4 C s
73 -2.404398 3 C px 178 -2.310143 7 H s
132 2.248479 5 C py 382 2.131307 16 H s
103 2.105587 4 C py 43 -1.770439 2 C s
Vector 87 Occ=0.000000D+00 E= 8.749026D-02
MO Center= 1.1D-02, -9.9D-01, -7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.629492 10 C s 16 -5.092816 1 C py
101 -4.154002 4 C s 208 -3.378832 9 N s
104 2.587848 4 C pz 266 2.387853 11 N s
239 -2.021041 10 C py 17 1.804179 1 C pz
269 -1.700368 11 N pz 178 -1.689356 7 H s
Vector 88 Occ=0.000000D+00 E= 8.973924D-02
MO Center= -8.9D-01, -1.1D+00, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.950446 14 N s 295 -4.554143 12 N s
237 3.818277 10 C s 131 3.292197 5 C px
160 -3.301889 6 C px 162 3.119401 6 C pz
567 3.071977 24 O s 208 -2.633477 9 N s
188 -2.610791 8 H s 102 -2.528394 4 C px
Vector 89 Occ=0.000000D+00 E= 9.417054D-02
MO Center= 3.1D-01, -1.0D+00, -6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.399212 1 C py 101 7.528614 4 C s
266 -6.683573 11 N s 353 -6.564650 14 N s
188 -6.493334 8 H s 208 -6.491889 9 N s
103 6.131849 4 C py 131 4.932584 5 C px
44 4.798731 2 C px 161 3.654307 6 C py
Vector 90 Occ=0.000000D+00 E= 9.801582D-02
MO Center= -5.6D-01, -3.8D-01, -8.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.084778 10 C s 15 -6.448088 1 C px
16 -5.801896 1 C py 73 -4.846769 3 C px
131 -4.721736 5 C px 101 -4.622576 4 C s
178 -4.614832 7 H s 160 4.415416 6 C px
74 -3.940436 3 C py 188 3.754222 8 H s
Vector 91 Occ=0.000000D+00 E= 1.034389D-01
MO Center= 2.6D-03, -1.3D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.033085 5 C px 73 6.897052 3 C px
178 5.944242 7 H s 188 -5.306677 8 H s
160 -3.507505 6 C px 102 -3.385086 4 C px
74 3.325012 3 C py 15 2.950430 1 C px
237 2.887243 10 C s 208 -2.728837 9 N s
Vector 92 Occ=0.000000D+00 E= 1.069428D-01
MO Center= 3.5D-01, 6.8D-02, -7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.072114 18 O s 266 3.759066 11 N s
295 3.708825 12 N s 353 -3.326062 14 N s
354 -2.767862 14 N px 101 -2.533675 4 C s
355 2.505777 14 N py 237 -2.450508 10 C s
470 -2.345870 20 O s 46 -2.243316 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.109843D-01
MO Center= -9.4D-01, 2.7D-02, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.964389 10 C s 16 6.069888 1 C py
101 5.535037 4 C s 266 -4.889971 11 N s
74 4.652030 3 C py 178 4.346697 7 H s
211 4.172642 9 N pz 73 3.766726 3 C px
103 -3.379762 4 C py 295 3.320360 12 N s
Vector 94 Occ=0.000000D+00 E= 1.150614D-01
MO Center= -5.4D-01, -8.3D-01, -3.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.739013 10 C s 131 -6.439557 5 C px
101 -6.349515 4 C s 160 6.028609 6 C px
188 5.230389 8 H s 178 5.187729 7 H s
208 -4.938515 9 N s 14 -4.521587 1 C s
266 4.467160 11 N s 295 -3.802594 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168274D-01
MO Center= -2.2D-01, 4.0D-01, -4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.291112 10 C s 295 -3.798242 12 N s
382 -3.746034 16 H s 268 3.492757 11 N py
266 -3.440443 11 N s 499 -2.986728 21 O s
211 2.873726 9 N pz 17 2.846438 1 C pz
103 2.819605 4 C py 45 2.730886 2 C py
Vector 96 Occ=0.000000D+00 E= 1.235738D-01
MO Center= 4.8D-01, 3.7D-03, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.178131 11 N py 470 5.064192 20 O s
353 4.487466 14 N s 101 4.318874 4 C s
16 4.084735 1 C py 237 -3.687369 10 C s
499 -3.573692 21 O s 160 -3.492681 6 C px
15 3.405925 1 C px 266 -3.382863 11 N s
Vector 97 Occ=0.000000D+00 E= 1.296104D-01
MO Center= -4.0D-01, 1.0D+00, -8.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.137087 9 N s 17 -7.457325 1 C pz
266 -6.862121 11 N s 46 5.566185 2 C pz
162 5.330079 6 C pz 382 -5.306106 16 H s
16 -5.000646 1 C py 237 -4.515325 10 C s
372 4.510136 15 H s 211 4.055752 9 N pz
Vector 98 Occ=0.000000D+00 E= 1.342268D-01
MO Center= -1.4D-01, 2.9D-01, -5.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.583728 1 C py 101 17.319414 4 C s
237 -8.218773 10 C s 160 -7.910122 6 C px
208 -7.920476 9 N s 266 -7.485568 11 N s
132 7.076133 5 C py 44 5.189714 2 C px
295 5.199689 12 N s 43 -5.097398 2 C s
Vector 99 Occ=0.000000D+00 E= 1.352864D-01
MO Center= -7.5D-01, -3.7D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.312505 2 C px 15 -6.154280 1 C px
237 5.357694 10 C s 567 -5.353119 24 O s
538 4.839356 23 O s 103 -4.798440 4 C py
45 -4.736972 2 C py 73 -4.740568 3 C px
296 -4.367926 12 N px 132 4.212077 5 C py
Vector 100 Occ=0.000000D+00 E= 1.366213D-01
MO Center= -2.9D-01, 5.6D-01, -1.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.585746 11 N s 16 -10.829182 1 C py
101 -10.874672 4 C s 208 -7.462356 9 N s
162 5.482806 6 C pz 382 5.183438 16 H s
237 4.832924 10 C s 269 -4.322900 11 N pz
44 -4.154999 2 C px 133 -4.094849 5 C pz
Vector 101 Occ=0.000000D+00 E= 1.465554D-01
MO Center= -6.6D-01, 8.3D-01, -3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.938373 1 C py 208 -11.019309 9 N s
160 -10.178519 6 C px 101 10.000097 4 C s
353 8.350422 14 N s 237 -8.243371 10 C s
15 6.499680 1 C px 74 5.444342 3 C py
43 -5.099958 2 C s 162 4.470137 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.483171D-01
MO Center= -3.3D-01, -3.0D-01, -3.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.235060 1 C py 101 10.418701 4 C s
44 9.651268 2 C px 15 -8.593739 1 C px
132 7.291088 5 C py 237 -6.727332 10 C s
160 6.288767 6 C px 266 -6.135713 11 N s
102 5.881635 4 C px 159 -5.458874 6 C s
Vector 103 Occ=0.000000D+00 E= 1.552254D-01
MO Center= -1.1D-01, -3.2D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.369873 14 N s 160 -7.309058 6 C px
208 -5.156722 9 N s 131 4.996995 5 C px
470 4.830933 20 O s 268 4.764161 11 N py
499 -4.706849 21 O s 103 4.675621 4 C py
266 4.461258 11 N s 15 3.904558 1 C px
Vector 104 Occ=0.000000D+00 E= 1.556598D-01
MO Center= 2.4D-01, 1.6D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.359250 11 N s 237 -7.138996 10 C s
353 7.061901 14 N s 208 -6.926971 9 N s
44 4.916595 2 C px 567 -4.406023 24 O s
15 -3.979557 1 C px 499 -3.975097 21 O s
269 -3.900501 11 N pz 295 3.875338 12 N s
Vector 105 Occ=0.000000D+00 E= 1.578849D-01
MO Center= 4.2D-01, 6.5D-01, -9.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.733386 2 C py 16 -6.343415 1 C py
441 -5.645360 19 O s 44 -5.215097 2 C px
101 -5.142138 4 C s 392 -4.931795 17 H s
74 -4.827013 3 C py 295 -4.488412 12 N s
132 -4.196379 5 C py 43 4.118412 2 C s
Vector 106 Occ=0.000000D+00 E= 1.661961D-01
MO Center= -2.7D-01, 2.7D-01, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.695191 1 C py 101 13.633268 4 C s
295 -9.367410 12 N s 266 -8.668631 11 N s
74 8.149636 3 C py 132 7.462560 5 C py
160 -6.235927 6 C px 103 -5.186382 4 C py
237 -5.182806 10 C s 441 -5.029940 19 O s
Vector 107 Occ=0.000000D+00 E= 1.722111D-01
MO Center= 7.3D-01, 3.1D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.942697 18 O s 46 -5.873663 2 C pz
266 5.409759 11 N s 208 -5.363708 9 N s
538 -4.477512 23 O s 355 4.405515 14 N py
441 -3.987642 19 O s 237 -3.538182 10 C s
103 -3.489779 4 C py 354 -3.404414 14 N px
Vector 108 Occ=0.000000D+00 E= 1.770173D-01
MO Center= -7.3D-01, -4.1D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.855517 6 C px 208 11.907395 9 N s
353 -9.802234 14 N s 266 -8.581803 11 N s
17 -6.316347 1 C pz 15 -5.145128 1 C px
211 4.684122 9 N pz 412 4.094834 18 O s
45 -4.016268 2 C py 268 3.803697 11 N py
Vector 109 Occ=0.000000D+00 E= 1.812170D-01
MO Center= -2.8D-01, -1.3D+00, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.599688 12 N s 44 10.591802 2 C px
103 -9.553754 4 C py 45 -8.846907 2 C py
266 7.569286 11 N s 74 7.144869 3 C py
162 -6.902101 6 C pz 17 6.716241 1 C pz
353 -6.683081 14 N s 46 -6.610240 2 C pz
Vector 110 Occ=0.000000D+00 E= 1.825658D-01
MO Center= -4.2D-01, -5.2D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.135700 12 N s 44 13.840812 2 C px
16 13.388641 1 C py 266 -12.640794 11 N s
101 12.366656 4 C s 237 -8.447593 10 C s
46 -7.227848 2 C pz 159 -6.943215 6 C s
43 -6.510144 2 C s 538 -5.991050 23 O s
Vector 111 Occ=0.000000D+00 E= 1.854453D-01
MO Center= -2.0D-01, -8.5D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.906125 1 C pz 16 9.699415 1 C py
208 -9.733527 9 N s 162 -7.791486 6 C pz
101 7.414260 4 C s 15 7.282872 1 C px
46 -6.823491 2 C pz 355 -5.635306 14 N py
441 5.080835 19 O s 161 4.515998 6 C py
Vector 112 Occ=0.000000D+00 E= 1.861121D-01
MO Center= -1.8D-01, -6.2D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.790492 6 C px 353 -12.733957 14 N s
295 6.948644 12 N s 16 -6.535935 1 C py
15 -6.043467 1 C px 44 5.833828 2 C px
74 -5.838583 3 C py 132 -5.703427 5 C py
162 -5.625832 6 C pz 161 5.547688 6 C py
Vector 113 Occ=0.000000D+00 E= 1.960719D-01
MO Center= -1.7D-01, 6.1D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.851938 10 C s 266 13.997608 11 N s
101 -13.081393 4 C s 16 -12.210260 1 C py
208 -11.338022 9 N s 160 10.095953 6 C px
353 -9.372508 14 N s 162 -7.638447 6 C pz
132 -6.388980 5 C py 17 5.818432 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085783D-01
MO Center= 9.5D-01, -1.9D-01, 8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.701181 1 C py 353 -17.337336 14 N s
101 16.630354 4 C s 266 -11.910299 11 N s
237 -8.951967 10 C s 160 8.580951 6 C px
72 7.511874 3 C s 295 -7.280009 12 N s
132 7.145985 5 C py 268 7.030947 11 N py
Vector 115 Occ=0.000000D+00 E= 2.096334D-01
MO Center= 1.2D-01, -1.2D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.446741 1 C py 101 10.205743 4 C s
208 -7.979364 9 N s 237 -6.299813 10 C s
74 4.734544 3 C py 132 4.628051 5 C py
295 -4.472819 12 N s 160 -4.321383 6 C px
382 -3.483322 16 H s 15 3.148924 1 C px
Vector 116 Occ=0.000000D+00 E= 2.150129D-01
MO Center= -8.4D-02, -2.4D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.395442 1 C py 17 -10.013280 1 C pz
101 8.992105 4 C s 266 -6.805961 11 N s
295 6.761265 12 N s 162 5.898270 6 C pz
44 5.772993 2 C px 46 5.799071 2 C pz
353 -5.230167 14 N s 132 4.042596 5 C py
Vector 117 Occ=0.000000D+00 E= 2.191177D-01
MO Center= 3.6D-01, -6.9D-01, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.287698 2 C px 295 9.746994 12 N s
15 -6.904663 1 C px 45 -5.581785 2 C py
188 -5.272141 8 H s 46 -5.126151 2 C pz
131 4.894717 5 C px 16 4.710406 1 C py
159 -4.730339 6 C s 160 4.519354 6 C px
Vector 118 Occ=0.000000D+00 E= 2.245097D-01
MO Center= 4.4D-02, -3.7D-01, -5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.414548 1 C py 101 11.439582 4 C s
44 8.686281 2 C px 266 -6.756322 11 N s
74 6.551129 3 C py 237 -6.063828 10 C s
353 6.092602 14 N s 159 -4.916249 6 C s
208 -4.892016 9 N s 295 4.502121 12 N s
Vector 119 Occ=0.000000D+00 E= 2.278743D-01
MO Center= -1.7D-01, -3.3D-01, 4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.267620 1 C py 17 -8.462241 1 C pz
15 -8.304581 1 C px 266 -8.207296 11 N s
101 8.052023 4 C s 46 6.895132 2 C pz
44 6.686294 2 C px 160 6.084353 6 C px
159 -5.620051 6 C s 178 5.168366 7 H s
Vector 120 Occ=0.000000D+00 E= 2.313510D-01
MO Center= -3.2D-01, 5.9D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.703079 14 N s 237 7.546098 10 C s
160 -7.191607 6 C px 17 -6.918643 1 C pz
162 5.502741 6 C pz 161 -5.228876 6 C py
470 -5.116182 20 O s 295 4.928146 12 N s
268 -4.655884 11 N py 240 4.364633 10 C pz
Vector 121 Occ=0.000000D+00 E= 2.396304D-01
MO Center= -2.0D-01, 6.1D-02, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.662328 6 C px 16 -12.318911 1 C py
101 -9.526091 4 C s 353 -9.269580 14 N s
15 -8.940352 1 C px 131 -6.634530 5 C px
43 6.313494 2 C s 161 4.374041 6 C py
44 4.089775 2 C px 132 -4.073632 5 C py
Vector 122 Occ=0.000000D+00 E= 2.428656D-01
MO Center= -6.8D-01, -1.3D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.472322 1 C py 237 -10.955751 10 C s
45 10.571479 2 C py 103 9.100825 4 C py
101 7.236916 4 C s 297 -5.923951 12 N py
74 -5.585511 3 C py 208 -5.032522 9 N s
132 4.716735 5 C py 295 -4.025549 12 N s
Vector 123 Occ=0.000000D+00 E= 2.498836D-01
MO Center= -9.5D-01, 2.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.017324 1 C px 44 -9.355705 2 C px
101 -7.822781 4 C s 16 -7.569748 1 C py
237 6.161601 10 C s 73 5.657044 3 C px
132 -4.882638 5 C py 266 4.847685 11 N s
296 4.858135 12 N px 161 3.981525 6 C py
Vector 124 Occ=0.000000D+00 E= 2.514989D-01
MO Center= -5.1D-01, -9.0D-03, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.605640 10 C s 17 10.490628 1 C pz
16 -9.997693 1 C py 101 -9.349865 4 C s
162 -9.112759 6 C pz 295 -6.974377 12 N s
297 -6.894438 12 N py 538 5.914335 23 O s
74 -5.860261 3 C py 131 -5.493154 5 C px
Vector 125 Occ=0.000000D+00 E= 2.585472D-01
MO Center= 3.6D-01, -1.1D+00, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.079974 11 N s 16 -14.619420 1 C py
101 -14.109201 4 C s 132 -11.665096 5 C py
17 -8.512727 1 C pz 43 7.552459 2 C s
237 -7.096564 10 C s 74 -7.028273 3 C py
159 6.426546 6 C s 160 6.028692 6 C px
Vector 126 Occ=0.000000D+00 E= 2.603424D-01
MO Center= 8.8D-02, -1.7D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.608305 1 C py 101 22.931136 4 C s
208 -19.923254 9 N s 17 12.932208 1 C pz
237 -12.477125 10 C s 160 -12.389864 6 C px
15 11.513230 1 C px 131 10.925377 5 C px
74 10.324659 3 C py 46 -9.464499 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.626226D-01
MO Center= -2.7D-01, -5.4D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.944319 1 C py 101 12.790830 4 C s
237 -11.423028 10 C s 295 -8.669797 12 N s
266 -8.082160 11 N s 45 6.272875 2 C py
132 6.032283 5 C py 15 -5.497659 1 C px
103 4.794735 4 C py 102 4.508859 4 C px
Vector 128 Occ=0.000000D+00 E= 2.697083D-01
MO Center= -4.4D-02, 3.9D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.185728 9 N s 237 -12.912990 10 C s
44 -8.041780 2 C px 266 -7.443559 11 N s
295 -7.191792 12 N s 15 6.736582 1 C px
233 -5.069120 10 C s 73 4.396465 3 C px
132 -4.245268 5 C py 160 -3.574913 6 C px
Vector 129 Occ=0.000000D+00 E= 2.780159D-01
MO Center= -3.0D-01, 1.2D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.548771 1 C pz 46 -13.799001 2 C pz
162 -12.255853 6 C pz 295 9.024603 12 N s
266 -7.783448 11 N s 353 -7.792610 14 N s
237 -7.659725 10 C s 15 6.637946 1 C px
101 6.339001 4 C s 16 6.203312 1 C py
Vector 130 Occ=0.000000D+00 E= 2.796444D-01
MO Center= 5.6D-02, -9.9D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.751366 9 N s 44 -5.977609 2 C px
16 -5.054305 1 C py 297 4.535913 12 N py
104 4.467494 4 C pz 103 -4.414670 4 C py
499 4.434022 21 O s 161 -4.340458 6 C py
266 -4.156165 11 N s 295 -4.007671 12 N s
Vector 131 Occ=0.000000D+00 E= 2.864446D-01
MO Center= 3.9D-03, 3.0D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.217027 9 N s 16 -16.383502 1 C py
353 14.899997 14 N s 15 -14.800600 1 C px
101 -14.160302 4 C s 161 -10.626263 6 C py
131 -7.673075 5 C px 160 7.091657 6 C px
355 7.088585 14 N py 233 -6.555524 10 C s
Vector 132 Occ=0.000000D+00 E= 2.905611D-01
MO Center= 4.1D-01, -3.5D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.670601 14 N s 161 -8.173810 6 C py
355 6.817945 14 N py 441 -6.848918 19 O s
14 -6.322425 1 C s 73 6.299784 3 C px
237 5.820912 10 C s 162 5.539716 6 C pz
72 -5.415926 3 C s 268 -5.228477 11 N py
Vector 133 Occ=0.000000D+00 E= 2.928681D-01
MO Center= -2.6D-02, -5.5D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.800054 14 N s 73 -7.637550 3 C px
15 -6.321554 1 C px 16 6.027775 1 C py
208 -5.505184 9 N s 295 -5.481702 12 N s
101 4.848928 4 C s 155 -4.676710 6 C s
178 -4.411500 7 H s 131 -4.172557 5 C px
Vector 134 Occ=0.000000D+00 E= 2.950906D-01
MO Center= -2.5D-01, -1.3D+00, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.343239 5 C px 73 10.074840 3 C px
266 8.584925 11 N s 102 -8.266091 4 C px
188 -7.884851 8 H s 160 -7.090777 6 C px
44 -5.650895 2 C px 132 -5.612066 5 C py
208 -5.630269 9 N s 103 4.946632 4 C py
Vector 135 Occ=0.000000D+00 E= 2.978715D-01
MO Center= -1.1D+00, -8.5D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.504547 1 C py 101 15.563943 4 C s
208 -14.171523 9 N s 15 11.992152 1 C px
295 11.736321 12 N s 160 -10.584897 6 C px
43 -8.828209 2 C s 131 6.599080 5 C px
237 -6.596598 10 C s 74 6.017868 3 C py
Vector 136 Occ=0.000000D+00 E= 3.023761D-01
MO Center= 5.2D-01, -5.9D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.542632 1 C px 353 -7.403320 14 N s
160 -5.750267 6 C px 44 -5.204982 2 C px
355 4.962927 14 N py 412 4.825364 18 O s
266 -4.018970 11 N s 354 3.726674 14 N px
10 -3.534396 1 C s 298 -3.540170 12 N pz
Vector 137 Occ=0.000000D+00 E= 3.122029D-01
MO Center= 9.2D-01, 6.9D-01, -2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.653936 9 N s 266 -12.346059 11 N s
353 6.561617 14 N s 237 -6.148987 10 C s
269 4.906196 11 N pz 268 3.978228 11 N py
412 -3.772146 18 O s 101 3.085169 4 C s
267 2.774579 11 N px 296 -2.769334 12 N px
Vector 138 Occ=0.000000D+00 E= 3.142784D-01
MO Center= -5.9D-01, 9.2D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.012489 9 N s 266 -11.715525 11 N s
295 9.929461 12 N s 237 -6.411610 10 C s
209 5.194483 9 N px 39 -5.116830 2 C s
46 4.861142 2 C pz 211 4.863749 9 N pz
44 -4.558896 2 C px 268 4.383991 11 N py
Vector 139 Occ=0.000000D+00 E= 3.152139D-01
MO Center= -3.9D-01, -4.8D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.880245 1 C py 101 12.730177 4 C s
160 -10.680257 6 C px 15 10.059825 1 C px
208 -9.870997 9 N s 43 -9.731677 2 C s
295 9.117754 12 N s 296 9.067285 12 N px
74 8.330650 3 C py 353 7.756265 14 N s
Vector 140 Occ=0.000000D+00 E= 3.180595D-01
MO Center= 5.2D-01, -3.5D-01, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.244517 11 N s 210 -7.878806 9 N py
161 -6.677938 6 C py 354 6.512291 14 N px
101 -6.425070 4 C s 45 5.322009 2 C py
295 -5.303636 12 N s 324 5.298190 13 O s
16 -4.967395 1 C py 73 -4.689169 3 C px
Vector 141 Occ=0.000000D+00 E= 3.218324D-01
MO Center= 1.2D-01, 2.7D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.024051 9 N s 266 -10.866232 11 N s
44 9.678473 2 C px 15 -9.037416 1 C px
17 -8.871407 1 C pz 45 -7.026902 2 C py
161 -6.984568 6 C py 269 6.849133 11 N pz
160 6.407296 6 C px 295 6.435249 12 N s
Vector 142 Occ=0.000000D+00 E= 3.255314D-01
MO Center= 4.0D-01, 8.3D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.780710 11 N s 208 -18.683085 9 N s
211 -12.544665 9 N pz 101 -10.950742 4 C s
161 -10.076639 6 C py 269 -8.718247 11 N pz
268 -8.506198 11 N py 103 -6.432947 4 C py
210 -5.586701 9 N py 14 -5.442145 1 C s
Vector 143 Occ=0.000000D+00 E= 3.322811D-01
MO Center= 1.1D-01, 1.4D+00, 8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.432532 11 N s 237 -8.326448 10 C s
295 7.406776 12 N s 101 -6.942498 4 C s
211 -6.696817 9 N pz 16 -5.523875 1 C py
160 4.621722 6 C px 131 -4.574589 5 C px
240 -3.886267 10 C pz 132 -3.607700 5 C py
Vector 144 Occ=0.000000D+00 E= 3.356555D-01
MO Center= -5.5D-01, 1.3D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.624938 9 N py 237 -12.861443 10 C s
101 11.789888 4 C s 266 -11.036977 11 N s
160 -8.577395 6 C px 353 8.569495 14 N s
45 8.027498 2 C py 10 7.610176 1 C s
16 7.454198 1 C py 44 7.453931 2 C px
Vector 145 Occ=0.000000D+00 E= 3.395462D-01
MO Center= -4.9D-01, -7.6D-01, -5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.174059 11 N s 74 6.958595 3 C py
15 5.251223 1 C px 295 -5.116192 12 N s
160 -4.781765 6 C px 353 -4.481434 14 N s
355 -4.430454 14 N py 441 4.438332 19 O s
162 -4.170656 6 C pz 45 -3.902842 2 C py
Vector 146 Occ=0.000000D+00 E= 3.471022D-01
MO Center= 7.6D-01, -2.1D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 41.763293 11 N s 101 -33.301607 4 C s
16 -32.163602 1 C py 160 15.332198 6 C px
14 -10.707512 1 C s 211 -10.687450 9 N pz
43 10.116772 2 C s 159 8.708598 6 C s
132 -8.565264 5 C py 297 7.855474 12 N py
Vector 147 Occ=0.000000D+00 E= 3.484392D-01
MO Center= -8.6D-02, -2.5D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.592067 1 C py 237 -14.615963 10 C s
101 12.509436 4 C s 353 9.275850 14 N s
15 -8.772566 1 C px 44 8.352275 2 C px
208 -7.810986 9 N s 355 6.765176 14 N py
159 -6.379027 6 C s 441 -6.331586 19 O s
Vector 148 Occ=0.000000D+00 E= 3.556759D-01
MO Center= 5.9D-01, -4.2D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.635523 6 C px 16 -13.286151 1 C py
208 8.162555 9 N s 101 -7.154520 4 C s
43 6.093460 2 C s 103 -5.867815 4 C py
324 -5.579233 13 O s 15 -5.451758 1 C px
131 -5.240650 5 C px 355 5.244289 14 N py
Vector 149 Occ=0.000000D+00 E= 3.611390D-01
MO Center= -1.1D+00, -3.4D-02, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.315599 11 N s 44 16.223749 2 C px
16 14.735004 1 C py 208 -13.320167 9 N s
45 -11.640380 2 C py 353 11.623941 14 N s
15 -10.508971 1 C px 159 -9.984117 6 C s
74 6.841365 3 C py 161 -6.256246 6 C py
Vector 150 Occ=0.000000D+00 E= 3.630885D-01
MO Center= 2.7D-01, 8.0D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.899132 11 N s 208 -19.363981 9 N s
211 -13.771917 9 N pz 295 11.789157 12 N s
101 -10.956336 4 C s 160 -9.182475 6 C px
268 -9.099578 11 N py 45 -8.639903 2 C py
103 -7.390672 4 C py 14 -7.235390 1 C s
Vector 151 Occ=0.000000D+00 E= 3.691137D-01
MO Center= 1.7D-01, 2.7D-01, -9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.332713 1 C py 237 -11.786997 10 C s
101 11.118191 4 C s 208 -10.252979 9 N s
160 -8.412297 6 C px 45 7.879955 2 C py
353 6.182855 14 N s 103 5.884985 4 C py
412 -5.681301 18 O s 210 -5.498688 9 N py
Vector 152 Occ=0.000000D+00 E= 3.713393D-01
MO Center= 5.5D-02, 3.0D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.313005 11 N s 103 -13.038490 4 C py
16 -12.774545 1 C py 297 10.823325 12 N py
161 -10.630285 6 C py 101 -9.404265 4 C s
538 -9.188981 23 O s 295 8.979237 12 N s
45 -6.563679 2 C py 74 5.445257 3 C py
Vector 153 Occ=0.000000D+00 E= 3.781052D-01
MO Center= -2.6D-01, -4.1D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -12.471529 1 C py 295 12.526055 12 N s
45 -12.044497 2 C py 103 -11.916475 4 C py
208 8.859644 9 N s 74 7.429214 3 C py
101 -7.338818 4 C s 44 6.403621 2 C px
355 6.408601 14 N py 268 -6.190009 11 N py
Vector 154 Occ=0.000000D+00 E= 3.837646D-01
MO Center= 1.1D-01, 9.0D-01, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 31.887981 1 C py 101 31.738119 4 C s
208 -26.055657 9 N s 266 -26.159236 11 N s
103 14.121579 4 C py 45 12.211068 2 C py
237 -11.475017 10 C s 72 10.980961 3 C s
14 10.393415 1 C s 353 -9.894517 14 N s
Vector 155 Occ=0.000000D+00 E= 3.886686D-01
MO Center= 1.2D-01, 7.3D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 49.400781 11 N s 101 -37.722422 4 C s
16 -32.066009 1 C py 237 18.276707 10 C s
211 -17.399621 9 N pz 208 -17.127470 9 N s
132 -13.522628 5 C py 268 -13.492267 11 N py
44 -12.783987 2 C px 14 -12.198763 1 C s
Vector 156 Occ=0.000000D+00 E= 3.936960D-01
MO Center= -7.5D-01, -2.8D-02, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.713551 1 C py 101 26.902120 4 C s
295 25.042876 12 N s 160 -19.246311 6 C px
43 -13.825920 2 C s 266 -11.796793 11 N s
353 11.844638 14 N s 567 -11.510078 24 O s
208 -11.290295 9 N s 15 10.700190 1 C px
Vector 157 Occ=0.000000D+00 E= 4.014841D-01
MO Center= 5.3D-01, 5.3D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.537097 1 C py 208 -20.921952 9 N s
353 -15.680343 14 N s 101 14.140310 4 C s
470 -10.640822 20 O s 160 -9.438272 6 C px
15 8.936462 1 C px 268 -7.871499 11 N py
17 7.820302 1 C pz 131 7.243150 5 C px
Vector 158 Occ=0.000000D+00 E= 4.100406D-01
MO Center= 5.8D-01, 7.5D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.032941 9 N s 353 -25.907071 14 N s
16 -18.414532 1 C py 101 -12.002865 4 C s
266 -12.019889 11 N s 160 11.319096 6 C px
441 10.895725 19 O s 17 -10.030919 1 C pz
44 -9.525489 2 C px 267 8.779506 11 N px
Vector 159 Occ=0.000000D+00 E= 4.145961D-01
MO Center= -7.6D-01, 6.0D-01, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.241776 12 N s 44 18.274012 2 C px
15 -16.657249 1 C px 160 15.780442 6 C px
208 13.257193 9 N s 296 -11.858102 12 N px
567 -11.062411 24 O s 237 10.797304 10 C s
101 -10.186835 4 C s 45 -10.044931 2 C py
Vector 160 Occ=0.000000D+00 E= 4.173791D-01
MO Center= 6.7D-01, 2.1D-01, -7.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.443559 14 N s 208 23.060347 9 N s
16 -15.994563 1 C py 266 -11.851967 11 N s
101 -10.991304 4 C s 237 10.908813 10 C s
412 -9.731142 18 O s 295 9.104185 12 N s
269 8.807412 11 N pz 441 -7.975416 19 O s
Vector 161 Occ=0.000000D+00 E= 4.274507D-01
MO Center= -3.5D-01, 1.8D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.654089 11 N s 101 -14.833671 4 C s
16 -13.385408 1 C py 211 -12.075830 9 N pz
353 -11.355912 14 N s 295 11.245507 12 N s
160 10.613514 6 C px 210 9.487322 9 N py
567 -9.267940 24 O s 17 8.209397 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.382789D-01
MO Center= -4.0D-01, 1.5D-02, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.486642 11 N s 160 -10.254244 6 C px
15 9.021521 1 C px 44 -9.031608 2 C px
237 -8.343104 10 C s 17 -7.520683 1 C pz
162 6.959120 6 C pz 68 5.499032 3 C s
356 -5.160555 14 N pz 46 5.001621 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.447526D-01
MO Center= 6.7D-02, -5.8D-02, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.067011 1 C py 101 12.996636 4 C s
266 -11.455254 11 N s 470 -10.083935 20 O s
499 8.913173 21 O s 74 8.528734 3 C py
160 -7.636382 6 C px 39 -7.373803 2 C s
155 -7.358349 6 C s 132 6.406139 5 C py
Vector 164 Occ=0.000000D+00 E= 4.480399D-01
MO Center= -3.5D-02, 8.8D-02, 4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.411720 11 N s 470 -15.280637 20 O s
44 -14.096316 2 C px 101 -13.230673 4 C s
160 -9.603113 6 C px 74 -9.261084 3 C py
46 9.149602 2 C pz 17 -9.091468 1 C pz
15 8.461150 1 C px 16 -7.562104 1 C py
Vector 165 Occ=0.000000D+00 E= 4.593282D-01
MO Center= -1.0D-01, -4.8D-01, 7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.204409 1 C py 101 14.294863 4 C s
208 -13.212665 9 N s 441 10.009498 19 O s
237 -6.003251 10 C s 355 -5.672434 14 N py
538 -5.474487 23 O s 324 -5.315562 13 O s
72 5.181094 3 C s 74 4.340745 3 C py
Vector 166 Occ=0.000000D+00 E= 4.647531D-01
MO Center= 2.2D-02, -7.3D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.450399 12 N s 266 12.003199 11 N s
353 10.366431 14 N s 441 -9.878519 19 O s
237 -9.501630 10 C s 499 -8.697708 21 O s
538 -8.600585 23 O s 10 -8.510801 1 C s
68 -7.568379 3 C s 412 6.868251 18 O s
Vector 167 Occ=0.000000D+00 E= 4.670907D-01
MO Center= -1.1D+00, -1.7D-01, 8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 15.209697 23 O s 295 -12.058903 12 N s
208 -9.385057 9 N s 567 -8.525564 24 O s
160 -8.226590 6 C px 45 7.720998 2 C py
297 -7.636304 12 N py 44 -7.186904 2 C px
298 -7.000254 12 N pz 15 6.558921 1 C px
Vector 168 Occ=0.000000D+00 E= 4.762743D-01
MO Center= 1.7D-02, 3.2D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.711924 9 N py 538 12.021300 23 O s
353 10.904334 14 N s 16 8.951228 1 C py
160 -8.987838 6 C px 268 -8.665778 11 N py
101 8.445887 4 C s 295 -7.686268 12 N s
211 -7.298138 9 N pz 441 -7.209064 19 O s
Vector 169 Occ=0.000000D+00 E= 4.781828D-01
MO Center= -1.6D-01, -5.9D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.778293 19 O s 295 12.058659 12 N s
567 -12.095374 24 O s 44 10.116446 2 C px
68 -8.528110 3 C s 412 -8.562345 18 O s
297 -7.754598 12 N py 353 -7.388178 14 N s
355 -7.297200 14 N py 538 6.923571 23 O s
Vector 170 Occ=0.000000D+00 E= 4.830605D-01
MO Center= 3.3D-01, -3.3D-01, -5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.902707 11 N s 412 -15.930380 18 O s
160 -13.441319 6 C px 208 -11.297600 9 N s
353 11.154684 14 N s 15 10.576955 1 C px
567 10.587929 24 O s 441 10.217951 19 O s
101 -9.746779 4 C s 470 -9.524557 20 O s
Vector 171 Occ=0.000000D+00 E= 4.940271D-01
MO Center= -4.6D-01, 3.6D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.917797 1 C py 266 -22.660476 11 N s
101 21.293156 4 C s 499 15.849604 21 O s
268 -11.391590 11 N py 470 -10.019124 20 O s
538 -9.944449 23 O s 567 9.786603 24 O s
210 9.232289 9 N py 237 -9.090562 10 C s
Vector 172 Occ=0.000000D+00 E= 5.013679D-01
MO Center= -3.3D-01, 4.1D-01, 7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 11.924603 21 O s 567 -11.697733 24 O s
470 -8.961505 20 O s 101 8.713233 4 C s
16 8.668349 1 C py 237 -8.624639 10 C s
266 -8.527324 11 N s 295 8.089922 12 N s
44 7.256538 2 C px 10 -6.872458 1 C s
center of mass
--------------
x = -0.06318975 y = -0.02905243 z = 0.03055900
moments of inertia (a.u.)
------------------
4068.375096174888 -149.405689838301 564.865776399479
-149.405689838301 3680.068636151272 -531.641235253630
564.865776399479 -531.641235253630 6152.605739728889
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.210746 4.840086 4.840086 -9.890917
1 0 1 0 -2.199718 1.648259 1.648259 -5.496236
1 0 0 1 -1.567364 -0.299026 -0.299026 -0.969312
2 2 0 0 -88.924516 -775.207893 -775.207893 1461.491271
2 1 1 0 -5.109553 -36.191942 -36.191942 67.274330
2 1 0 1 0.816700 142.217972 142.217972 -283.619244
2 0 2 0 -67.755620 -900.801532 -900.801532 1733.847444
2 0 1 1 -3.850826 -129.437657 -129.437657 255.024488
2 0 0 2 -79.385430 -245.945160 -245.945160 412.504890
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.140816 0.121950 -0.331315 0.000049 -0.000078 0.000222
2 C -2.412098 -1.126124 0.227280 0.000021 0.000012 -0.000182
3 C -2.679035 -3.720630 0.097085 0.000030 0.000039 0.000224
4 C -0.603656 -5.204696 -0.538844 -0.000063 -0.000040 -0.000163
5 C 1.689092 -4.052848 -1.107005 0.000011 0.000002 -0.000068
6 C 1.862290 -1.444530 -1.047370 -0.000039 0.000035 -0.000220
7 H -4.479079 -4.585593 0.503716 0.000014 -0.000041 0.000053
8 H 3.344196 -5.144280 -1.596189 0.000040 -0.000029 0.000089
9 N 0.144474 2.773509 -0.194906 -0.000042 0.000026 0.000055
10 C -0.778365 4.522483 -2.114048 -0.000023 0.000070 -0.000076
11 N 0.908496 3.765682 2.099573 -0.000037 0.000160 -0.000066
12 N -4.697034 0.303415 0.993839 -0.000039 0.000009 -0.000099
13 O -0.944779 -7.739209 -0.582257 0.000096 -0.000029 0.000009
14 N 4.329029 -0.362036 -1.797981 -0.000048 0.000131 -0.000051
15 H -2.477801 5.492093 -1.476716 0.000050 0.000006 0.000046
16 H -1.177836 3.418536 -3.797144 -0.000017 -0.000027 0.000030
17 H 0.678926 5.900885 -2.551177 0.000010 -0.000064 0.000012
18 O 6.214458 -1.516550 -1.132835 0.000115 -0.000091 -0.000010
19 O 4.306034 1.554117 -3.083320 -0.000040 -0.000060 0.000097
20 O 1.582582 2.249067 3.714571 0.000013 -0.000054 0.000050
21 O 0.879483 6.062328 2.280596 -0.000017 -0.000037 -0.000006
22 H 0.604285 -8.597018 -0.999448 -0.000074 0.000038 0.000026
23 O -4.406583 2.234228 2.219419 -0.000024 -0.000014 0.000070
24 O -6.731550 -0.583793 0.349985 0.000016 0.000039 -0.000043
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 55.77 |
----------------------------------------
| WALL | 0.03 | 64.72 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 29 -1015.93177685 -8.1D-06 0.00014 0.00003 0.00812 0.04109 10278.1
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40291 -0.00003
2 Stretch 1 6 1.39797 0.00006
3 Stretch 1 9 1.41309 0.00007
4 Stretch 2 3 1.38192 0.00002
5 Stretch 2 12 1.48284 0.00004
6 Stretch 3 4 1.39145 0.00003
7 Stretch 3 7 1.07849 0.00002
8 Stretch 4 5 1.39066 0.00002
9 Stretch 4 13 1.35349 -0.00001
10 Stretch 5 6 1.38366 0.00003
11 Stretch 5 8 1.08060 0.00003
12 Stretch 6 14 1.47981 0.00000
13 Stretch 9 10 1.45823 -0.00003
14 Stretch 9 11 1.38325 0.00000
15 Stretch 10 15 1.08892 -0.00003
16 Stretch 10 16 1.08592 -0.00001
17 Stretch 10 17 1.08640 -0.00004
18 Stretch 11 20 1.22545 0.00007
19 Stretch 11 21 1.21920 -0.00004
20 Stretch 12 23 1.21992 0.00002
21 Stretch 12 24 1.22295 -0.00002
22 Stretch 13 22 0.96268 -0.00009
23 Stretch 14 18 1.22172 0.00014
24 Stretch 14 19 1.22104 -0.00010
25 Bend 1 2 3 123.01003 0.00001
26 Bend 1 2 12 121.06847 -0.00001
27 Bend 1 6 5 123.19311 -0.00001
28 Bend 1 6 14 120.80150 0.00000
29 Bend 1 9 10 123.97735 -0.00002
30 Bend 1 9 11 116.93392 0.00006
31 Bend 2 1 6 115.31304 0.00000
32 Bend 2 1 9 123.24536 -0.00001
33 Bend 2 3 4 119.47980 0.00001
34 Bend 2 3 7 120.13149 0.00001
35 Bend 2 12 23 118.03287 0.00002
36 Bend 2 12 24 116.47369 -0.00001
37 Bend 3 2 12 115.92112 -0.00001
38 Bend 3 4 5 119.57138 0.00000
39 Bend 3 4 13 117.26554 0.00000
40 Bend 4 3 7 120.38603 -0.00002
41 Bend 4 5 6 119.34611 -0.00002
42 Bend 4 5 8 121.64495 0.00000
43 Bend 4 13 22 110.95153 0.00000
44 Bend 5 4 13 123.16212 0.00000
45 Bend 5 6 14 116.00537 0.00001
46 Bend 6 1 9 121.44157 0.00001
47 Bend 6 5 8 119.00893 0.00002
48 Bend 6 14 18 116.70962 0.00002
49 Bend 6 14 19 117.52820 -0.00004
50 Bend 9 10 15 111.09602 -0.00002
51 Bend 9 10 16 107.15527 -0.00001
52 Bend 9 10 17 109.67629 -0.00003
53 Bend 9 11 20 116.65755 0.00000
54 Bend 9 11 21 116.33705 0.00000
55 Bend 10 9 11 117.92373 -0.00005
56 Bend 15 10 16 110.28834 0.00002
57 Bend 15 10 17 109.62180 0.00002
58 Bend 16 10 17 108.94971 0.00002
59 Bend 18 14 19 125.72478 0.00001
60 Bend 20 11 21 126.99213 0.00001
61 Bend 23 12 24 125.49019 -0.00001
62 Torsion 1 2 3 4 2.02504 -0.00005
63 Torsion 1 2 3 7 -178.56789 -0.00003
64 Torsion 1 2 12 23 -33.18406 -0.00003
65 Torsion 1 2 12 24 147.43486 -0.00003
66 Torsion 1 6 5 4 2.87818 0.00000
67 Torsion 1 6 5 8 -177.14719 0.00003
68 Torsion 1 6 14 18 142.34832 0.00002
69 Torsion 1 6 14 19 -39.74722 0.00002
70 Torsion 1 9 10 15 104.54595 0.00003
71 Torsion 1 9 10 16 -15.98809 0.00002
72 Torsion 1 9 10 17 -134.10804 0.00002
73 Torsion 1 9 11 20 9.06853 0.00000
74 Torsion 1 9 11 21 -172.16298 0.00001
75 Torsion 2 1 6 5 -2.71398 -0.00003
76 Torsion 2 1 6 14 177.23543 -0.00001
77 Torsion 2 1 9 10 -77.69867 0.00002
78 Torsion 2 1 9 11 89.67904 0.00002
79 Torsion 2 3 4 5 -1.89285 0.00002
80 Torsion 2 3 4 13 178.45175 0.00000
81 Torsion 3 2 1 6 0.23021 0.00005
82 Torsion 3 2 1 9 -179.82876 0.00001
83 Torsion 3 2 12 23 147.03383 -0.00004
84 Torsion 3 2 12 24 -32.34726 -0.00004
85 Torsion 3 4 5 6 -0.45600 0.00000
86 Torsion 3 4 5 8 179.57006 -0.00003
87 Torsion 3 4 13 22 -178.56333 0.00001
88 Torsion 4 3 2 12 -178.19752 -0.00004
89 Torsion 4 5 6 14 -177.07347 -0.00001
90 Torsion 5 4 3 7 178.70162 0.00001
91 Torsion 5 4 13 22 1.79469 -0.00001
92 Torsion 5 6 1 9 177.34383 0.00001
93 Torsion 5 6 14 18 -37.69879 0.00004
94 Torsion 5 6 14 19 140.20567 0.00003
95 Torsion 6 1 2 12 -179.53610 0.00004
96 Torsion 6 1 9 10 102.23884 -0.00002
97 Torsion 6 1 9 11 -90.38345 -0.00002
98 Torsion 6 5 4 13 179.17809 0.00003
99 Torsion 7 3 2 12 1.20955 -0.00003
100 Torsion 7 3 4 13 -0.95378 -0.00002
101 Torsion 8 5 4 13 -0.79585 -0.00001
102 Torsion 8 5 6 14 2.90116 0.00002
103 Torsion 9 1 2 12 0.40493 0.00001
104 Torsion 9 1 6 14 -2.70676 0.00003
105 Torsion 10 9 11 20 177.23374 0.00000
106 Torsion 10 9 11 21 -3.99776 0.00001
107 Torsion 11 9 10 15 -62.71618 0.00002
108 Torsion 11 9 10 16 176.74978 0.00001
109 Torsion 11 9 10 17 58.62983 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.31339E-07
Largest S eigenvalue : 6.00534E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.31D-07 5.36D-07 5.46D-07 2.07D-06 4.22D-06 6.01D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 9929.0
Time prior to 1st pass: 9929.1
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317510933 -2.44D+03 4.58D-05 1.74D-04 9954.4
d= 0,ls=0.0,diis 2 -1015.9317786650 -2.76D-05 5.76D-06 2.30D-06 9976.0
d= 0,ls=0.0,diis 3 -1015.9317786238 4.12D-08 3.45D-06 4.57D-06 9997.7
Total DFT energy = -1015.931778623811
One electron energy = -4216.812221184988
Coulomb energy = 1904.421482476287
Exchange-Corr. energy = -127.865888401016
Nuclear repulsion energy = 1424.324848485906
Numeric. integr. density = 131.999979177713
Total iterative time = 68.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023634D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452891 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273946D+00
MO Center= 2.0D+00, -2.6D-02, -8.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.367064 14 N s 404 0.249635 18 O s
433 0.250865 19 O s 349 0.163232 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273291D+00
MO Center= -2.1D+00, 2.7D-01, 4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.367162 12 N s 530 0.252384 23 O s
559 0.248198 24 O s 291 0.160216 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262406D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400814 11 N s 491 0.250198 21 O s
462 0.239443 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130068D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505031 13 O s 320 0.349349 13 O s
312 -0.171466 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101523D+00
MO Center= 2.5D+00, -6.2D-02, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.353150 18 O s 433 -0.352609 19 O s
408 0.242834 18 O s 437 -0.242368 19 O s
347 -0.157817 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100564D+00
MO Center= -2.7D+00, 3.2D-01, 5.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353636 24 O s 530 -0.350595 23 O s
534 -0.246174 23 O s 563 0.245167 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080705D+00
MO Center= 5.8D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350571 21 O s 462 -0.347448 20 O s
466 -0.256713 20 O s 495 0.253758 21 O s
260 0.202922 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015826D+00
MO Center= 9.5D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401624 9 N s 204 0.243995 9 N s
6 0.179129 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415209D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220242 6 C s 35 0.214181 2 C s
122 0.184483 5 C s 64 0.180155 3 C s
200 -0.155959 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768530D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262311 2 C s 151 -0.256568 6 C s
64 0.163794 3 C s 353 0.164076 14 N s
295 -0.162134 12 N s 122 -0.157027 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349323D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278803 4 C s 6 -0.179561 1 C s
64 0.171607 3 C s 122 0.171330 5 C s
Vector 30 Occ=2.000000D+00 E=-7.737434D-01
MO Center= 1.5D-03, 1.0D+00, -4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.195028 11 N s 229 -0.192624 10 C s
6 -0.176990 1 C s
Vector 31 Occ=2.000000D+00 E=-7.704433D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.313103 10 C s 6 -0.188899 1 C s
10 -0.150041 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563537D-01
MO Center= 3.8D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.281129 5 C s 64 -0.260885 3 C s
345 -0.160429 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990808D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217931 4 C s 318 0.157535 13 O py
Vector 34 Occ=2.000000D+00 E=-6.492115D-01
MO Center= -2.3D-01, -6.2D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.143917 1 C py 287 0.143951 12 N s
151 0.136973 6 C s
Vector 35 Occ=2.000000D+00 E=-6.392732D-01
MO Center= 1.9D-01, -2.6D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219411 14 N s 408 -0.171125 18 O s
404 -0.166536 18 O s 437 -0.165419 19 O s
433 -0.160323 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186089D-01
MO Center= 4.8D-02, -9.4D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.155052 19 O s
Vector 37 Occ=2.000000D+00 E=-5.974834D-01
MO Center= -3.7D-01, -3.7D-01, -7.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.217062 9 N s 534 -0.172609 23 O s
266 -0.155820 11 N s 530 -0.150613 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867027D-01
MO Center= 5.7D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.300447 9 N s 466 -0.257965 20 O s
462 -0.238093 20 O s 258 0.233336 11 N s
495 -0.227957 21 O s 491 -0.204559 21 O s
266 -0.190576 11 N s 262 0.155461 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802702D-01
MO Center= 4.9D-02, -5.7D-03, -6.0D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.206787 9 N s 353 0.159741 14 N s
290 0.152197 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731656D-01
MO Center= -6.9D-01, -3.2D-01, 2.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.197854 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.667500D-01
MO Center= 1.3D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271071 11 N px 255 0.178721 11 N px
263 0.165191 11 N px
Vector 42 Occ=2.000000D+00 E=-5.638396D-01
MO Center= 1.7D+00, -1.3D-01, -7.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241703 14 N pz 435 0.166393 19 O py
437 0.160945 19 O s 344 0.159060 14 N pz
408 -0.158948 18 O s
Vector 43 Occ=2.000000D+00 E=-5.582865D-01
MO Center= -1.9D+00, -6.7D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238722 24 O s 559 0.201065 24 O s
288 0.178535 12 N px 560 -0.172375 24 O px
Vector 44 Occ=2.000000D+00 E=-5.547682D-01
MO Center= -5.6D-02, 1.6D+00, 2.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178185 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492365D-01
MO Center= 9.9D-01, -8.0D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202826 14 N py 437 -0.191252 19 O s
408 0.164387 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311169D-01
MO Center= 5.7D-02, -3.8D-01, 5.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.158365 11 N s
Vector 47 Occ=2.000000D+00 E=-5.158962D-01
MO Center= -2.4D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.169804 20 O s 495 -0.166446 21 O s
260 0.156617 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870826D-01
MO Center= -5.8D-01, -3.7D-01, -3.6D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155992 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804839D-01
MO Center= -3.2D-01, -2.5D+00, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.231655 13 O pz 101 -0.214747 4 C s
16 -0.204736 1 C py 323 0.201367 13 O pz
96 0.200247 4 C pz 266 0.186458 11 N s
315 0.157827 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.721073D-01
MO Center= -5.4D-02, -8.9D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.138154 10 C px 65 0.135007 3 C px
186 0.129571 8 H s
Vector 51 Occ=2.000000D+00 E=-4.576842D-01
MO Center= -3.6D-01, 1.1D+00, -7.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.192790 10 C px 370 -0.169287 15 H s
Vector 52 Occ=2.000000D+00 E=-4.444394D-01
MO Center= -2.4D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222746 10 C py 380 -0.208383 16 H s
266 0.176989 11 N s 390 0.166058 17 H s
227 0.159528 10 C py 235 0.151243 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360507D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255256 13 O px 320 -0.221053 13 O s
321 0.200448 13 O px 313 0.178862 13 O px
94 -0.169277 4 C px 98 -0.161358 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148629D-01
MO Center= -2.1D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.257715 11 N s 319 -0.224755 13 O pz
101 -0.209537 4 C s 323 -0.200184 13 O pz
16 -0.188017 1 C py 9 0.159986 1 C pz
154 0.154589 6 C pz 315 -0.153482 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612615D-01
MO Center= -1.6D-02, -6.2D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.190967 18 O py 561 0.180185 24 O py
410 0.173281 18 O py 565 0.164109 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568594D-01
MO Center= 2.2D+00, 1.8D-01, -9.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.313153 1 C py 436 0.247709 19 O pz
101 0.236512 4 C s 440 0.228827 19 O pz
407 -0.219992 18 O pz 160 -0.209597 6 C px
411 -0.195743 18 O pz 155 -0.172352 6 C s
432 0.170967 19 O pz 406 -0.153498 18 O py
Vector 57 Occ=2.000000D+00 E=-3.557352D-01
MO Center= -2.0D+00, 5.3D-01, 5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.224482 23 O pz 531 -0.216744 23 O px
537 0.209035 23 O pz 535 -0.203353 23 O px
562 -0.157061 24 O pz 529 0.155604 23 O pz
527 -0.151985 23 O px 39 0.150631 2 C s
Vector 58 Occ=2.000000D+00 E=-3.528161D-01
MO Center= -1.2D+00, 3.7D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.216011 12 N s 44 0.206461 2 C px
16 0.197565 1 C py 562 0.195285 24 O pz
434 0.181588 19 O px 566 0.181070 24 O pz
45 -0.168141 2 C py 438 0.168229 19 O px
353 0.162149 14 N s 101 0.159606 4 C s
Vector 59 Occ=2.000000D+00 E=-3.501422D-01
MO Center= 8.1D-01, 2.3D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.225835 19 O px 438 0.210679 19 O px
160 -0.168891 6 C px 430 0.158169 19 O px
407 -0.152848 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.444938D-01
MO Center= 4.7D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.404662 9 N s 494 0.279939 21 O pz
498 0.254615 21 O pz 16 -0.227233 1 C py
465 0.210673 20 O pz 490 0.196293 21 O pz
101 -0.191075 4 C s 469 0.182193 20 O pz
461 0.151056 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362565D-01
MO Center= -2.7D-01, -6.2D-02, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.211824 24 O py 565 0.191412 24 O py
406 -0.180764 18 O py 531 0.171202 23 O px
410 -0.160515 18 O py 535 0.160076 23 O px
434 0.155871 19 O px
Vector 62 Occ=2.000000D+00 E=-3.278976D-01
MO Center= 4.2D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.283568 20 O px 492 0.283658 21 O px
467 -0.257342 20 O px 496 0.256711 21 O px
459 -0.195186 20 O px 488 0.195177 21 O px
101 0.169026 4 C s 208 -0.164622 9 N s
16 0.154219 1 C py
Vector 63 Occ=2.000000D+00 E=-3.200791D-01
MO Center= -4.5D-02, -6.4D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.160985 11 N s 38 -0.154323 2 C pz
434 -0.154991 19 O px 125 0.151356 5 C pz
Vector 64 Occ=2.000000D+00 E=-3.178606D-01
MO Center= 3.7D-01, 7.6D-01, 9.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.239002 20 O py 468 0.213046 20 O py
494 -0.209598 21 O pz 10 0.198969 1 C s
498 -0.196966 21 O pz 266 -0.194511 11 N s
460 0.167821 20 O py 469 0.161328 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.976964D-01
MO Center= 8.8D-02, 1.2D+00, 3.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.306982 9 N px 205 0.300784 9 N px
197 0.206716 9 N px 11 -0.165045 1 C px
Vector 66 Occ=2.000000D+00 E=-2.917207D-01
MO Center= 3.3D-02, -3.2D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174917 1 C pz 319 0.167281 13 O pz
323 0.160442 13 O pz 494 -0.159465 21 O pz
498 -0.152640 21 O pz 464 0.150089 20 O py
Vector 67 Occ=0.000000D+00 E=-1.324968D-01
MO Center= -6.2D-01, -5.4D-01, -8.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.270087 1 C py 101 0.205795 4 C s
294 -0.203285 12 N pz 129 -0.192206 5 C pz
71 0.185014 3 C pz 266 -0.182211 11 N s
290 -0.180332 12 N pz 133 -0.168849 5 C pz
162 0.163736 6 C pz 537 0.164090 23 O pz
Vector 68 Occ=0.000000D+00 E=-1.252801D-01
MO Center= 4.4D-01, -7.4D-02, -3.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.245935 1 C py 352 -0.231174 14 N pz
13 0.226804 1 C pz 101 0.225161 4 C s
348 -0.201184 14 N pz 266 -0.187466 11 N s
294 -0.180969 12 N pz 411 0.180619 18 O pz
440 0.168386 19 O pz 44 0.166756 2 C px
Vector 69 Occ=0.000000D+00 E=-6.550447D-02
MO Center= 4.9D-01, 1.5D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.470136 14 N s 263 0.397270 11 N px
259 0.335511 11 N px 496 -0.242011 21 O px
160 -0.236407 6 C px 467 -0.235414 20 O px
255 0.224742 11 N px 492 -0.206477 21 O px
392 -0.198696 17 H s 295 -0.193689 12 N s
Vector 70 Occ=0.000000D+00 E=-6.098013D-02
MO Center= 1.3D-01, -6.6D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.401587 1 C py 100 -0.342177 4 C pz
17 -0.328124 1 C pz 160 -0.298030 6 C px
208 -0.281429 9 N s 266 0.251200 11 N s
96 -0.238162 4 C pz 13 -0.234560 1 C pz
101 0.234926 4 C s 162 0.230367 6 C pz
Vector 71 Occ=0.000000D+00 E=-5.591024D-02
MO Center= -4.6D-01, -8.0D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.495753 6 C pz 133 -0.453201 5 C pz
42 -0.336074 2 C pz 46 -0.310402 2 C pz
353 0.278138 14 N s 158 0.276606 6 C pz
129 -0.262306 5 C pz 75 0.231683 3 C pz
38 -0.218782 2 C pz 71 0.206350 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.066069D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.223106 8 H s 518 1.073060 22 H s
131 -0.878185 5 C px 101 -0.676833 4 C s
517 0.626771 22 H s 160 0.547291 6 C px
103 0.508262 4 C py 295 -0.499762 12 N s
44 -0.462704 2 C px 97 -0.423485 4 C s
Vector 73 Occ=0.000000D+00 E=-1.220690D-02
MO Center= -9.1D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.208226 10 C s 382 -2.186179 16 H s
208 -1.309272 9 N s 178 -1.274569 7 H s
233 1.112393 10 C s 73 -1.017467 3 C px
353 0.908944 14 N s 44 0.844228 2 C px
160 -0.838323 6 C px 392 -0.721540 17 H s
Vector 74 Occ=0.000000D+00 E= 2.415098D-03
MO Center= 6.0D-01, -2.0D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.527013 8 H s 131 -2.794942 5 C px
178 -2.571289 7 H s 73 -2.501436 3 C px
16 -2.289515 1 C py 101 -1.869572 4 C s
237 -1.655019 10 C s 15 -1.640047 1 C px
208 1.625814 9 N s 160 1.457914 6 C px
Vector 75 Occ=0.000000D+00 E= 5.745625D-03
MO Center= -2.3D+00, -1.9D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.974411 7 H s 73 2.777950 3 C px
72 -1.514227 3 C s 44 -1.454483 2 C px
15 1.422622 1 C px 101 -1.172864 4 C s
382 -1.126508 16 H s 353 1.065249 14 N s
131 1.032492 5 C px 160 -0.993846 6 C px
Vector 76 Occ=0.000000D+00 E= 1.102735D-02
MO Center= 2.8D-01, 3.3D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.775789 10 C s 188 3.330062 8 H s
160 2.750897 6 C px 131 -2.695529 5 C px
353 -1.728184 14 N s 372 -1.492716 15 H s
392 -1.428528 17 H s 103 -1.367579 4 C py
295 -1.363706 12 N s 518 -1.362095 22 H s
Vector 77 Occ=0.000000D+00 E= 2.724376D-02
MO Center= 2.0D-01, 7.1D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.107734 16 H s 295 2.638472 12 N s
208 -2.054542 9 N s 17 2.036335 1 C pz
392 -1.809827 17 H s 46 -1.503323 2 C pz
160 -1.422927 6 C px 211 -1.370286 9 N pz
269 -1.348200 11 N pz 372 -1.272638 15 H s
Vector 78 Occ=0.000000D+00 E= 3.314683D-02
MO Center= -2.9D-01, 5.3D-01, -9.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.170876 2 C px 160 2.920900 6 C px
295 2.721073 12 N s 392 2.536992 17 H s
353 -2.133968 14 N s 45 -1.939393 2 C py
372 -1.838157 15 H s 178 1.571452 7 H s
188 -1.554374 8 H s 103 -1.059933 4 C py
Vector 79 Occ=0.000000D+00 E= 3.791486D-02
MO Center= -6.3D-01, -2.7D-02, -5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.399867 15 H s 162 1.808634 6 C pz
16 1.665207 1 C py 133 -1.516610 5 C pz
382 -1.465198 16 H s 101 1.387733 4 C s
295 -1.208533 12 N s 392 -1.153081 17 H s
46 1.135354 2 C pz 45 1.068911 2 C py
Vector 80 Occ=0.000000D+00 E= 4.996815D-02
MO Center= -4.0D-01, 4.3D-02, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.196658 10 C s 103 3.709202 4 C py
44 -3.194653 2 C px 101 -2.879207 4 C s
132 -2.778062 5 C py 16 -2.500537 1 C py
188 -2.194105 8 H s 15 2.166741 1 C px
518 2.067033 22 H s 372 -1.976058 15 H s
Vector 81 Occ=0.000000D+00 E= 5.642721D-02
MO Center= 3.9D-01, -2.5D+00, -9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.496022 6 C px 15 -2.720634 1 C px
132 2.632984 5 C py 518 2.427154 22 H s
103 2.319271 4 C py 372 2.285997 15 H s
44 2.185220 2 C px 392 -2.168742 17 H s
208 2.059142 9 N s 324 1.811543 13 O s
Vector 82 Occ=0.000000D+00 E= 6.039746D-02
MO Center= 2.7D-01, -6.1D-01, -8.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.995179 6 C px 188 -3.261390 8 H s
16 -3.171416 1 C py 353 -3.178468 14 N s
237 3.108039 10 C s 208 2.942379 9 N s
392 -2.495450 17 H s 15 -2.430106 1 C px
178 -2.247688 7 H s 43 2.124840 2 C s
Vector 83 Occ=0.000000D+00 E= 6.773125D-02
MO Center= -8.9D-01, -1.2D+00, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.715470 1 C py 295 -3.706129 12 N s
237 -3.634837 10 C s 266 -3.486153 11 N s
101 3.184535 4 C s 103 3.029749 4 C py
44 -3.009208 2 C px 162 2.678836 6 C pz
46 2.584684 2 C pz 45 2.499370 2 C py
Vector 84 Occ=0.000000D+00 E= 7.063304D-02
MO Center= -6.9D-02, -7.8D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.621452 1 C py 295 -3.029756 12 N s
372 -2.005674 15 H s 353 1.968185 14 N s
46 1.949422 2 C pz 103 1.802826 4 C py
101 1.789410 4 C s 162 1.754364 6 C pz
75 -1.597833 3 C pz 266 1.554369 11 N s
Vector 85 Occ=0.000000D+00 E= 7.469330D-02
MO Center= 8.0D-02, -1.2D+00, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.751725 5 C py 188 3.056098 8 H s
295 -2.966801 12 N s 44 -2.515540 2 C px
266 -2.473323 11 N s 392 2.377388 17 H s
16 2.361563 1 C py 101 2.279554 4 C s
382 -2.277123 16 H s 161 -2.206444 6 C py
Vector 86 Occ=0.000000D+00 E= 8.189450D-02
MO Center= -6.0D-02, 6.9D-02, -4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.711674 1 C py 160 -4.571414 6 C px
208 -3.385371 9 N s 101 3.196380 4 C s
73 -2.409410 3 C px 178 -2.313982 7 H s
132 2.245749 5 C py 382 2.148152 16 H s
103 2.083630 4 C py 43 -1.771573 2 C s
Vector 87 Occ=0.000000D+00 E= 8.749570D-02
MO Center= 1.0D-02, -9.9D-01, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.611089 10 C s 16 -5.087326 1 C py
101 -4.146398 4 C s 208 -3.379662 9 N s
104 2.591927 4 C pz 266 2.385045 11 N s
239 -2.018450 10 C py 17 1.802607 1 C pz
269 -1.700267 11 N pz 178 -1.677385 7 H s
Vector 88 Occ=0.000000D+00 E= 8.975522D-02
MO Center= -8.8D-01, -1.1D+00, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.882024 14 N s 295 -4.537648 12 N s
237 3.756088 10 C s 131 3.362021 5 C px
160 -3.333398 6 C px 162 3.111148 6 C pz
567 3.071474 24 O s 188 -2.684301 8 H s
208 -2.653970 9 N s 102 -2.527356 4 C px
Vector 89 Occ=0.000000D+00 E= 9.417614D-02
MO Center= 3.1D-01, -1.1D+00, -6.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.436653 1 C py 101 7.556391 4 C s
266 -6.702993 11 N s 353 -6.658490 14 N s
188 -6.497646 8 H s 208 -6.423501 9 N s
103 6.152825 4 C py 131 4.932819 5 C px
44 4.790663 2 C px 161 3.676556 6 C py
Vector 90 Occ=0.000000D+00 E= 9.802729D-02
MO Center= -5.6D-01, -3.5D-01, -8.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.124712 10 C s 15 -6.398591 1 C px
16 -5.743959 1 C py 73 -4.806223 3 C px
131 -4.639714 5 C px 101 -4.578966 4 C s
178 -4.582514 7 H s 160 4.374551 6 C px
74 -3.919144 3 C py 188 3.678455 8 H s
Vector 91 Occ=0.000000D+00 E= 1.034025D-01
MO Center= 1.9D-02, -1.3D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.068950 5 C px 73 6.909802 3 C px
178 5.958494 7 H s 188 -5.330254 8 H s
160 -3.536108 6 C px 102 -3.380443 4 C px
74 3.344107 3 C py 15 2.992916 1 C px
208 -2.811598 9 N s 237 2.825490 10 C s
Vector 92 Occ=0.000000D+00 E= 1.069588D-01
MO Center= 3.4D-01, 8.1D-02, -7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.052715 18 O s 266 3.795012 11 N s
295 3.613817 12 N s 353 -3.293795 14 N s
354 -2.760731 14 N px 101 -2.593917 4 C s
237 -2.565102 10 C s 355 2.498833 14 N py
470 -2.335208 20 O s 46 -2.263738 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.110043D-01
MO Center= -9.3D-01, 8.8D-03, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.887144 10 C s 16 6.016975 1 C py
101 5.504020 4 C s 266 -4.855934 11 N s
74 4.641434 3 C py 178 4.335137 7 H s
211 4.160305 9 N pz 73 3.779048 3 C px
103 -3.400593 4 C py 295 3.376735 12 N s
Vector 94 Occ=0.000000D+00 E= 1.150816D-01
MO Center= -5.4D-01, -8.2D-01, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.817911 10 C s 131 -6.430238 5 C px
101 -6.284768 4 C s 160 5.989105 6 C px
188 5.230231 8 H s 178 5.193967 7 H s
208 -4.895693 9 N s 14 -4.485247 1 C s
266 4.371095 11 N s 295 -3.860347 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168013D-01
MO Center= -2.3D-01, 3.9D-01, -4.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.138502 10 C s 382 -3.745104 16 H s
295 -3.722312 12 N s 268 3.557579 11 N py
266 -3.517975 11 N s 499 -3.024712 21 O s
211 2.887252 9 N pz 17 2.844556 1 C pz
103 2.807017 4 C py 45 2.732576 2 C py
Vector 96 Occ=0.000000D+00 E= 1.235127D-01
MO Center= 4.7D-01, 1.2D-02, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.153574 11 N py 470 5.049615 20 O s
353 4.521936 14 N s 101 4.396205 4 C s
16 4.146980 1 C py 237 -3.844950 10 C s
160 -3.557249 6 C px 499 -3.543760 21 O s
266 -3.437565 11 N s 15 3.419545 1 C px
Vector 97 Occ=0.000000D+00 E= 1.296638D-01
MO Center= -4.0D-01, 9.9D-01, -7.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.085264 9 N s 17 -7.496451 1 C pz
266 -6.729159 11 N s 46 5.639908 2 C pz
162 5.341019 6 C pz 382 -5.253426 16 H s
16 -5.125701 1 C py 372 4.481802 15 H s
237 -4.450718 10 C s 75 -4.041141 3 C pz
Vector 98 Occ=0.000000D+00 E= 1.342082D-01
MO Center= -9.1D-02, 3.3D-01, -5.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.615276 1 C py 101 17.317305 4 C s
237 -8.397433 10 C s 160 -7.981447 6 C px
208 -7.929859 9 N s 266 -7.472497 11 N s
132 7.021388 5 C py 295 5.114693 12 N s
43 -5.083097 2 C s 44 5.052693 2 C px
Vector 99 Occ=0.000000D+00 E= 1.353089D-01
MO Center= -8.0D-01, -4.0D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.289686 2 C px 15 -6.065069 1 C px
567 -5.445810 24 O s 237 5.264240 10 C s
103 -4.861712 4 C py 538 4.839671 23 O s
73 -4.814510 3 C px 45 -4.755703 2 C py
296 -4.398867 12 N px 132 4.278967 5 C py
Vector 100 Occ=0.000000D+00 E= 1.366540D-01
MO Center= -2.8D-01, 5.6D-01, -1.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.695982 11 N s 101 -10.824342 4 C s
16 -10.722904 1 C py 208 -7.636897 9 N s
162 5.441460 6 C pz 382 5.212153 16 H s
237 4.675541 10 C s 44 -4.356557 2 C px
269 -4.359840 11 N pz 133 -4.087470 5 C pz
Vector 101 Occ=0.000000D+00 E= 1.466143D-01
MO Center= -6.7D-01, 8.4D-01, -3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.066373 1 C py 208 -11.002544 9 N s
101 10.119912 4 C s 160 -10.133676 6 C px
353 8.370295 14 N s 237 -8.322508 10 C s
15 6.436955 1 C px 74 5.495480 3 C py
43 -5.143403 2 C s 162 4.441392 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.483688D-01
MO Center= -3.2D-01, -3.0D-01, -2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.007909 1 C py 101 10.253635 4 C s
44 9.628778 2 C px 15 -8.681121 1 C px
132 7.222850 5 C py 237 -6.605605 10 C s
160 6.437653 6 C px 266 -6.205761 11 N s
102 5.889922 4 C px 159 -5.396502 6 C s
Vector 103 Occ=0.000000D+00 E= 1.552286D-01
MO Center= -4.4D-02, -2.2D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.020985 14 N s 160 -7.396457 6 C px
208 -5.807376 9 N s 266 5.240334 11 N s
470 5.190238 20 O s 499 -5.071391 21 O s
268 4.972527 11 N py 103 4.810115 4 C py
131 4.807750 5 C px 412 -3.803238 18 O s
Vector 104 Occ=0.000000D+00 E= 1.556765D-01
MO Center= 1.6D-01, 7.1D-02, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.037810 11 N s 237 -6.769389 10 C s
208 -6.439704 9 N s 353 5.881746 14 N s
44 5.315229 2 C px 567 -4.573785 24 O s
15 -4.450854 1 C px 295 4.056464 12 N s
46 3.700100 2 C pz 269 -3.654616 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.578315D-01
MO Center= 4.2D-01, 6.4D-01, -9.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.724713 2 C py 16 -6.404865 1 C py
441 -5.642259 19 O s 101 -5.167946 4 C s
44 -5.134856 2 C px 392 -4.908924 17 H s
74 -4.845314 3 C py 295 -4.451529 12 N s
132 -4.191579 5 C py 43 4.149752 2 C s
Vector 106 Occ=0.000000D+00 E= 1.662417D-01
MO Center= -2.5D-01, 2.4D-01, -2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.711123 1 C py 101 13.628908 4 C s
295 -9.392566 12 N s 266 -8.562291 11 N s
74 8.179147 3 C py 132 7.535605 5 C py
160 -6.167888 6 C px 103 -5.272450 4 C py
237 -5.171899 10 C s 441 -5.052735 19 O s
Vector 107 Occ=0.000000D+00 E= 1.722164D-01
MO Center= 7.2D-01, 3.4D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.889503 18 O s 46 -5.900343 2 C pz
208 -5.381740 9 N s 266 5.394840 11 N s
538 -4.517512 23 O s 355 4.352922 14 N py
441 -3.959608 19 O s 237 -3.533292 10 C s
103 -3.373468 4 C py 354 -3.365710 14 N px
Vector 108 Occ=0.000000D+00 E= 1.769968D-01
MO Center= -7.3D-01, -4.7D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.888788 9 N s 160 11.770036 6 C px
353 -9.723153 14 N s 266 -8.654430 11 N s
17 -6.383665 1 C pz 15 -5.115444 1 C px
211 4.719783 9 N pz 412 4.125442 18 O s
45 -3.984361 2 C py 268 3.815177 11 N py
Vector 109 Occ=0.000000D+00 E= 1.812836D-01
MO Center= -2.9D-01, -1.3D+00, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.977814 12 N s 44 10.856594 2 C px
103 -9.494484 4 C py 45 -8.974535 2 C py
74 7.228663 3 C py 266 7.250884 11 N s
162 -6.798699 6 C pz 46 -6.739998 2 C pz
17 6.696982 1 C pz 353 -6.664843 14 N s
Vector 110 Occ=0.000000D+00 E= 1.824820D-01
MO Center= -4.0D-01, -5.3D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.912330 12 N s 44 13.738076 2 C px
16 13.343256 1 C py 266 -12.817980 11 N s
101 12.354183 4 C s 237 -8.490956 10 C s
46 -7.023586 2 C pz 159 -6.893522 6 C s
43 -6.459248 2 C s 538 -5.856158 23 O s
Vector 111 Occ=0.000000D+00 E= 1.854460D-01
MO Center= -2.0D-01, -8.6D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.936412 1 C pz 16 9.872159 1 C py
208 -9.753651 9 N s 162 -7.707130 6 C pz
101 7.545613 4 C s 15 7.366648 1 C px
46 -6.882889 2 C pz 355 -5.620392 14 N py
441 4.980368 19 O s 161 4.399931 6 C py
Vector 112 Occ=0.000000D+00 E= 1.861080D-01
MO Center= -1.8D-01, -6.0D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -12.759985 6 C px 353 12.804625 14 N s
295 -6.757944 12 N s 16 6.411536 1 C py
15 5.938052 1 C px 162 5.780227 6 C pz
44 -5.712751 2 C px 74 5.731889 3 C py
132 5.670623 5 C py 161 -5.601653 6 C py
Vector 113 Occ=0.000000D+00 E= 1.960998D-01
MO Center= -1.7D-01, 6.1D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.840620 10 C s 266 13.945142 11 N s
101 -13.040998 4 C s 16 -12.177837 1 C py
208 -11.315060 9 N s 160 10.261924 6 C px
353 -9.565792 14 N s 162 -7.693333 6 C pz
132 -6.401310 5 C py 17 5.830655 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085783D-01
MO Center= 9.2D-01, -2.0D-01, 8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.976512 1 C py 353 -17.380571 14 N s
101 16.873924 4 C s 266 -12.003854 11 N s
237 -9.115975 10 C s 160 8.435272 6 C px
72 7.581701 3 C s 295 -7.356020 12 N s
132 7.249114 5 C py 268 7.076880 11 N py
Vector 115 Occ=0.000000D+00 E= 2.096571D-01
MO Center= 1.3D-01, -1.2D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.271663 1 C py 101 10.050590 4 C s
208 -7.825143 9 N s 237 -6.201805 10 C s
74 4.731188 3 C py 132 4.580396 5 C py
160 -4.412520 6 C px 295 -4.015749 12 N s
382 -3.458850 16 H s 15 3.265342 1 C px
Vector 116 Occ=0.000000D+00 E= 2.149747D-01
MO Center= -8.0D-02, -2.3D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -10.039173 1 C py 17 10.046623 1 C pz
101 -8.682399 4 C s 295 -6.825690 12 N s
266 6.692937 11 N s 162 -5.896845 6 C pz
46 -5.851349 2 C pz 44 -5.711879 2 C px
353 5.149060 14 N s 209 -3.964491 9 N px
Vector 117 Occ=0.000000D+00 E= 2.191262D-01
MO Center= 3.5D-01, -6.9D-01, -3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.359088 2 C px 295 9.732312 12 N s
15 -6.965886 1 C px 45 -5.585830 2 C py
188 -5.261662 8 H s 46 -5.046521 2 C pz
16 4.904243 1 C py 131 4.900350 5 C px
159 -4.778444 6 C s 160 4.608177 6 C px
Vector 118 Occ=0.000000D+00 E= 2.245156D-01
MO Center= 4.4D-02, -3.8D-01, -5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.615467 1 C py 101 11.596486 4 C s
44 8.757432 2 C px 266 -6.899397 11 N s
74 6.636683 3 C py 353 6.121993 14 N s
237 -6.080117 10 C s 159 -5.014574 6 C s
208 -4.934122 9 N s 162 4.474483 6 C pz
Vector 119 Occ=0.000000D+00 E= 2.278807D-01
MO Center= -1.5D-01, -3.0D-01, 4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.953864 1 C py 17 -8.513900 1 C pz
15 -8.083445 1 C px 266 -8.113436 11 N s
101 7.775396 4 C s 46 7.016301 2 C pz
44 6.341720 2 C px 160 5.910646 6 C px
159 -5.502901 6 C s 178 5.087486 7 H s
Vector 120 Occ=0.000000D+00 E= 2.313117D-01
MO Center= -3.3D-01, 5.8D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.772245 14 N s 237 7.673814 10 C s
160 -7.370638 6 C px 17 -6.745231 1 C pz
162 5.417469 6 C pz 161 -5.256787 6 C py
470 -5.123364 20 O s 295 4.877773 12 N s
268 -4.636056 11 N py 240 4.365331 10 C pz
Vector 121 Occ=0.000000D+00 E= 2.396060D-01
MO Center= -2.1D-01, 5.1D-02, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.645493 6 C px 16 -12.112016 1 C py
101 -9.368839 4 C s 353 -9.254628 14 N s
15 -8.995644 1 C px 131 -6.605951 5 C px
43 6.280809 2 C s 161 4.361346 6 C py
44 4.113873 2 C px 132 -4.018435 5 C py
Vector 122 Occ=0.000000D+00 E= 2.428738D-01
MO Center= -6.8D-01, -1.2D+00, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.747972 1 C py 237 -11.086423 10 C s
45 10.524990 2 C py 103 9.074214 4 C py
101 7.482581 4 C s 297 -5.910803 12 N py
74 -5.500481 3 C py 208 -5.097210 9 N s
132 4.831973 5 C py 295 -3.986599 12 N s
Vector 123 Occ=0.000000D+00 E= 2.498387D-01
MO Center= -9.4D-01, 2.3D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.028139 1 C px 44 -9.560244 2 C px
101 -8.157494 4 C s 16 -7.923150 1 C py
237 6.567389 10 C s 73 5.819868 3 C px
132 -4.976593 5 C py 266 4.871816 11 N s
296 4.742815 12 N px 161 4.023292 6 C py
Vector 124 Occ=0.000000D+00 E= 2.514350D-01
MO Center= -5.2D-01, -3.0D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.501074 10 C s 17 10.429050 1 C pz
16 -9.827592 1 C py 101 -9.170425 4 C s
162 -9.016164 6 C pz 295 -6.951329 12 N s
297 -6.947035 12 N py 538 6.021463 23 O s
74 -5.813373 3 C py 131 -5.434156 5 C px
Vector 125 Occ=0.000000D+00 E= 2.585471D-01
MO Center= 3.5D-01, -1.1D+00, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.073083 11 N s 16 -14.766499 1 C py
101 -14.268394 4 C s 132 -11.712956 5 C py
17 -8.560513 1 C pz 43 7.582627 2 C s
74 -7.124998 3 C py 237 -6.921255 10 C s
159 6.415036 6 C s 160 6.148348 6 C px
Vector 126 Occ=0.000000D+00 E= 2.603769D-01
MO Center= 9.6D-02, -1.7D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.311022 1 C py 101 22.638223 4 C s
208 -19.974837 9 N s 17 12.857702 1 C pz
160 -12.336524 6 C px 237 -12.323534 10 C s
15 11.513975 1 C px 131 10.920240 5 C px
74 10.226323 3 C py 46 -9.456568 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.625896D-01
MO Center= -2.6D-01, -5.5D-01, 2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.297697 1 C py 101 13.043426 4 C s
237 -11.118746 10 C s 295 -8.614238 12 N s
266 -8.069236 11 N s 45 6.262275 2 C py
132 6.202286 5 C py 15 -5.467509 1 C px
103 4.736473 4 C py 102 4.523942 4 C px
Vector 128 Occ=0.000000D+00 E= 2.696885D-01
MO Center= -6.0D-02, 3.8D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.250060 10 C s 208 -12.961226 9 N s
44 7.906951 2 C px 266 7.600842 11 N s
295 7.201963 12 N s 15 -6.713324 1 C px
233 5.157807 10 C s 73 -4.338284 3 C px
132 4.140691 5 C py 161 -3.624891 6 C py
Vector 129 Occ=0.000000D+00 E= 2.779036D-01
MO Center= -3.0D-01, 1.1D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.495151 1 C pz 46 -13.811393 2 C pz
162 -12.243246 6 C pz 295 9.147466 12 N s
353 -7.970485 14 N s 266 -7.785818 11 N s
237 -7.501381 10 C s 15 6.705524 1 C px
101 6.432641 4 C s 16 6.334413 1 C py
Vector 130 Occ=0.000000D+00 E= 2.797524D-01
MO Center= 4.5D-02, -9.6D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.804161 9 N s 44 -6.100649 2 C px
16 -5.154675 1 C py 297 4.557551 12 N py
103 -4.460517 4 C py 104 4.473162 4 C pz
499 4.421744 21 O s 161 -4.365645 6 C py
295 -4.217545 12 N s 266 -4.098306 11 N s
Vector 131 Occ=0.000000D+00 E= 2.865631D-01
MO Center= 2.0D-02, 2.9D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.317689 9 N s 16 -16.311680 1 C py
353 14.975459 14 N s 15 -14.831986 1 C px
101 -14.100388 4 C s 161 -10.692347 6 C py
131 -7.755999 5 C px 160 7.120397 6 C px
355 7.154889 14 N py 233 -6.612888 10 C s
Vector 132 Occ=0.000000D+00 E= 2.905646D-01
MO Center= 3.8D-01, -3.9D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.213365 14 N s 161 -8.098549 6 C py
355 6.841550 14 N py 441 -6.800562 19 O s
73 6.536630 3 C px 14 -6.360952 1 C s
237 5.779649 10 C s 162 5.669816 6 C pz
72 -5.501710 3 C s 268 -5.252376 11 N py
Vector 133 Occ=0.000000D+00 E= 2.928157D-01
MO Center= 3.4D-02, -4.7D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.244895 14 N s 73 -7.133152 3 C px
15 -6.106007 1 C px 16 6.085477 1 C py
208 -5.635352 9 N s 295 -5.278955 12 N s
101 4.768418 4 C s 155 -4.774838 6 C s
178 -4.101236 7 H s 131 -3.840762 5 C px
Vector 134 Occ=0.000000D+00 E= 2.950539D-01
MO Center= -2.6D-01, -1.3D+00, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.456470 5 C px 73 10.253295 3 C px
266 8.591631 11 N s 102 -8.362170 4 C px
188 -7.867601 8 H s 160 -7.229566 6 C px
44 -5.718893 2 C px 132 -5.532404 5 C py
208 -5.512155 9 N s 103 4.900735 4 C py
Vector 135 Occ=0.000000D+00 E= 2.978770D-01
MO Center= -1.1D+00, -8.5D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.511252 1 C py 101 15.639932 4 C s
208 -14.100263 9 N s 15 12.084392 1 C px
295 11.809765 12 N s 160 -10.575822 6 C px
43 -8.885629 2 C s 237 -6.605401 10 C s
131 6.505606 5 C px 266 -6.132738 11 N s
Vector 136 Occ=0.000000D+00 E= 3.023294D-01
MO Center= 5.0D-01, -5.9D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.451455 1 C px 353 -7.253525 14 N s
160 -5.727098 6 C px 44 -5.223046 2 C px
355 4.967890 14 N py 412 4.784302 18 O s
266 -3.800046 11 N s 354 3.699911 14 N px
298 -3.580404 12 N pz 46 3.559486 2 C pz
Vector 137 Occ=0.000000D+00 E= 3.122476D-01
MO Center= 9.1D-01, 6.6D-01, -4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.100415 9 N s 266 -12.045645 11 N s
353 6.698951 14 N s 237 -6.043378 10 C s
269 4.823889 11 N pz 268 3.857058 11 N py
412 -3.739407 18 O s 101 3.135061 4 C s
296 -2.912887 12 N px 267 2.855375 11 N px
Vector 138 Occ=0.000000D+00 E= 3.143084D-01
MO Center= -5.7D-01, 9.5D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.625499 9 N s 266 -11.805090 11 N s
295 9.672446 12 N s 237 -6.505026 10 C s
209 5.205228 9 N px 39 -5.036993 2 C s
46 4.981569 2 C pz 211 4.893487 9 N pz
268 4.503421 11 N py 44 -4.267396 2 C px
Vector 139 Occ=0.000000D+00 E= 3.152040D-01
MO Center= -4.0D-01, -4.7D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.752205 1 C py 101 12.656403 4 C s
160 -10.757690 6 C px 15 10.128352 1 C px
43 -9.779680 2 C s 208 -9.517291 9 N s
295 9.237122 12 N s 296 9.160561 12 N px
74 8.276308 3 C py 353 7.657114 14 N s
Vector 140 Occ=0.000000D+00 E= 3.181257D-01
MO Center= 5.1D-01, -3.7D-01, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.300724 11 N s 210 -7.818810 9 N py
101 -6.577621 4 C s 161 -6.553398 6 C py
354 6.499658 14 N px 295 -5.636335 12 N s
45 5.434059 2 C py 324 5.433403 13 O s
16 -5.207628 1 C py 73 -4.761531 3 C px
Vector 141 Occ=0.000000D+00 E= 3.218824D-01
MO Center= 1.2D-01, 2.8D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.171134 9 N s 266 -11.285608 11 N s
44 9.567830 2 C px 15 -8.910291 1 C px
17 -8.878633 1 C pz 45 -6.956059 2 C py
161 -6.905674 6 C py 269 6.921309 11 N pz
295 6.341414 12 N s 160 6.292511 6 C px
Vector 142 Occ=0.000000D+00 E= 3.256160D-01
MO Center= 4.0D-01, 8.2D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.821073 11 N s 208 -18.474145 9 N s
211 -12.524648 9 N pz 101 -11.076474 4 C s
161 -10.230129 6 C py 269 -8.654194 11 N pz
268 -8.566153 11 N py 103 -6.538507 4 C py
210 -5.636869 9 N py 14 -5.503872 1 C s
Vector 143 Occ=0.000000D+00 E= 3.321620D-01
MO Center= 1.1D-01, 1.4D+00, 7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.323565 11 N s 237 -8.280898 10 C s
295 7.452588 12 N s 101 -6.907532 4 C s
211 -6.642258 9 N pz 16 -5.502521 1 C py
160 4.810615 6 C px 131 -4.639326 5 C px
240 -3.892032 10 C pz 132 -3.643433 5 C py
Vector 144 Occ=0.000000D+00 E= 3.356594D-01
MO Center= -5.4D-01, 1.3D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.642466 9 N py 237 -12.901955 10 C s
101 11.719867 4 C s 266 -10.956343 11 N s
353 8.575093 14 N s 160 -8.493307 6 C px
45 8.015723 2 C py 10 7.654720 1 C s
44 7.468065 2 C px 16 7.373518 1 C py
Vector 145 Occ=0.000000D+00 E= 3.395729D-01
MO Center= -4.9D-01, -7.7D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.998969 3 C py 266 6.956302 11 N s
15 5.228406 1 C px 295 -5.024391 12 N s
160 -4.719575 6 C px 353 -4.445706 14 N s
355 -4.436030 14 N py 441 4.398191 19 O s
162 -4.223560 6 C pz 45 -3.916445 2 C py
Vector 146 Occ=0.000000D+00 E= 3.470848D-01
MO Center= 7.7D-01, -2.1D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 41.752334 11 N s 101 -32.727929 4 C s
16 -31.363119 1 C py 160 15.326227 6 C px
211 -10.741759 9 N pz 14 -10.642177 1 C s
43 9.957179 2 C s 132 -8.395075 5 C py
159 8.411326 6 C s 297 7.821149 12 N py
Vector 147 Occ=0.000000D+00 E= 3.484550D-01
MO Center= -1.1D-01, -2.5D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.742120 1 C py 237 -14.758025 10 C s
101 13.706024 4 C s 353 9.199396 14 N s
15 -8.752053 1 C px 44 8.551056 2 C px
208 -7.584218 9 N s 159 -6.711957 6 C s
355 6.615882 14 N py 103 6.164820 4 C py
Vector 148 Occ=0.000000D+00 E= 3.556591D-01
MO Center= 6.1D-01, -4.2D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.808148 6 C px 16 -13.606572 1 C py
208 8.335546 9 N s 101 -7.395425 4 C s
43 6.186010 2 C s 103 -5.905945 4 C py
324 -5.554739 13 O s 15 -5.455367 1 C px
131 -5.292370 5 C px 355 5.265661 14 N py
Vector 149 Occ=0.000000D+00 E= 3.611986D-01
MO Center= -1.1D+00, -2.4D-02, -8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.332437 11 N s 44 16.270517 2 C px
16 14.985393 1 C py 208 -12.861981 9 N s
45 -11.432875 2 C py 353 11.444341 14 N s
15 -10.630580 1 C px 159 -10.005950 6 C s
74 6.854399 3 C py 161 -6.199941 6 C py
Vector 150 Occ=0.000000D+00 E= 3.630652D-01
MO Center= 2.8D-01, 7.9D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.216663 11 N s 208 -19.809413 9 N s
211 -13.862225 9 N pz 295 11.683934 12 N s
101 -10.639558 4 C s 160 -9.146756 6 C px
268 -9.070210 11 N py 45 -8.771850 2 C py
353 7.447330 14 N s 103 -7.351469 4 C py
Vector 151 Occ=0.000000D+00 E= 3.690505D-01
MO Center= 1.7D-01, 2.6D-01, -9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.501061 1 C py 237 -11.768311 10 C s
101 11.332385 4 C s 208 -10.156741 9 N s
160 -8.351865 6 C px 45 7.990339 2 C py
353 6.138847 14 N s 103 5.932262 4 C py
412 -5.658208 18 O s 210 -5.420267 9 N py
Vector 152 Occ=0.000000D+00 E= 3.713512D-01
MO Center= 3.6D-02, 3.0D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -13.028169 4 C py 266 13.067896 11 N s
16 -12.638418 1 C py 297 10.871555 12 N py
161 -10.567219 6 C py 101 -9.202293 4 C s
538 -9.244379 23 O s 295 8.953669 12 N s
45 -6.433779 2 C py 74 5.465084 3 C py
Vector 153 Occ=0.000000D+00 E= 3.781272D-01
MO Center= -2.6D-01, -4.1D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -12.617928 1 C py 295 12.637124 12 N s
45 -12.007406 2 C py 103 -11.913834 4 C py
208 8.717054 9 N s 101 -7.475503 4 C s
74 7.376366 3 C py 355 6.397783 14 N py
44 6.357764 2 C px 268 -6.260453 11 N py
Vector 154 Occ=0.000000D+00 E= 3.837342D-01
MO Center= 1.2D-01, 9.0D-01, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 32.159532 1 C py 101 32.070283 4 C s
266 -26.571085 11 N s 208 -25.975109 9 N s
103 14.120931 4 C py 45 12.288213 2 C py
237 -11.645836 10 C s 72 11.065451 3 C s
14 10.536677 1 C s 353 -10.034578 14 N s
Vector 155 Occ=0.000000D+00 E= 3.887664D-01
MO Center= 1.2D-01, 7.4D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 49.332001 11 N s 101 -37.333100 4 C s
16 -31.568763 1 C py 237 18.176231 10 C s
208 -17.536698 9 N s 211 -17.466951 9 N pz
268 -13.519993 11 N py 132 -13.424394 5 C py
44 -12.719423 2 C px 14 -12.105737 1 C s
Vector 156 Occ=0.000000D+00 E= 3.937278D-01
MO Center= -7.6D-01, -2.5D-02, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.691722 1 C py 101 26.905391 4 C s
295 24.977676 12 N s 160 -19.204531 6 C px
43 -13.833325 2 C s 266 -12.015278 11 N s
353 11.667718 14 N s 567 -11.504197 24 O s
208 -11.054731 9 N s 15 10.727703 1 C px
Vector 157 Occ=0.000000D+00 E= 4.014093D-01
MO Center= 5.3D-01, 5.2D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.626184 1 C py 208 -20.721960 9 N s
353 -15.739349 14 N s 101 14.335125 4 C s
470 -10.529439 20 O s 160 -9.365527 6 C px
15 8.814274 1 C px 17 7.854121 1 C pz
268 -7.722923 11 N py 131 7.293645 5 C px
Vector 158 Occ=0.000000D+00 E= 4.102367D-01
MO Center= 5.9D-01, 7.5D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.226450 9 N s 353 -25.953078 14 N s
16 -18.636812 1 C py 101 -12.293184 4 C s
266 -11.729112 11 N s 160 11.553262 6 C px
441 10.930968 19 O s 17 -9.963181 1 C pz
44 -9.295134 2 C px 267 8.866214 11 N px
Vector 159 Occ=0.000000D+00 E= 4.145483D-01
MO Center= -7.8D-01, 6.0D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.313796 12 N s 44 18.257328 2 C px
15 -16.572799 1 C px 160 15.405334 6 C px
208 13.326237 9 N s 296 -11.760893 12 N px
237 11.139673 10 C s 567 -10.974593 24 O s
101 -10.221428 4 C s 45 -10.167467 2 C py
Vector 160 Occ=0.000000D+00 E= 4.173504D-01
MO Center= 6.8D-01, 2.1D-01, -8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.531890 14 N s 208 22.549011 9 N s
16 -15.490440 1 C py 266 -12.112131 11 N s
237 10.515392 10 C s 101 -10.461968 4 C s
412 -9.818480 18 O s 269 8.621156 11 N pz
295 8.573977 12 N s 441 -8.064598 19 O s
Vector 161 Occ=0.000000D+00 E= 4.275020D-01
MO Center= -3.6D-01, 1.8D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.620994 11 N s 101 -14.897938 4 C s
16 -13.491307 1 C py 211 -12.087035 9 N pz
295 11.400897 12 N s 353 -11.296175 14 N s
160 10.713567 6 C px 210 9.476797 9 N py
567 -9.322773 24 O s 17 8.198078 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.382276D-01
MO Center= -4.0D-01, 2.2D-02, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.686044 11 N s 160 -10.365513 6 C px
15 9.083389 1 C px 44 -9.082448 2 C px
237 -8.348255 10 C s 17 -7.515822 1 C pz
162 6.982045 6 C pz 68 5.472601 3 C s
356 -5.206299 14 N pz 46 5.007422 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.446876D-01
MO Center= 6.5D-02, -5.4D-02, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.088946 1 C py 101 12.908269 4 C s
266 -10.990264 11 N s 470 -10.288796 20 O s
499 8.811454 21 O s 74 8.436307 3 C py
160 -7.899414 6 C px 39 -7.308778 2 C s
155 -7.305226 6 C s 132 6.347944 5 C py
Vector 164 Occ=0.000000D+00 E= 4.480608D-01
MO Center= -3.7D-02, 6.9D-02, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.627084 11 N s 470 -15.134294 20 O s
44 -14.059278 2 C px 101 -13.505936 4 C s
74 -9.417109 3 C py 160 -9.453928 6 C px
46 9.177798 2 C pz 17 -9.102567 1 C pz
15 8.289846 1 C px 16 -7.827559 1 C py
Vector 165 Occ=0.000000D+00 E= 4.592957D-01
MO Center= -8.5D-02, -4.8D-01, 7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.129066 1 C py 101 14.227700 4 C s
208 -13.194727 9 N s 441 10.202397 19 O s
237 -5.978369 10 C s 355 -5.753472 14 N py
324 -5.350666 13 O s 538 -5.306009 23 O s
72 5.167204 3 C s 74 4.241853 3 C py
Vector 166 Occ=0.000000D+00 E= 4.648846D-01
MO Center= -3.2D-02, -7.2D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.823773 12 N s 266 11.744490 11 N s
353 10.240761 14 N s 441 -9.745945 19 O s
237 -9.426354 10 C s 538 -9.031311 23 O s
499 -8.589961 21 O s 10 -8.422780 1 C s
68 -7.762521 3 C s 412 6.880709 18 O s
Vector 167 Occ=0.000000D+00 E= 4.671316D-01
MO Center= -1.1D+00, -1.8D-01, 8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 15.055859 23 O s 295 -11.568811 12 N s
208 -9.712576 9 N s 567 -8.763103 24 O s
160 -8.489954 6 C px 297 -7.597464 12 N py
45 7.524383 2 C py 298 -7.034754 12 N pz
44 -6.894068 2 C px 15 6.514577 1 C px
Vector 168 Occ=0.000000D+00 E= 4.762405D-01
MO Center= 3.0D-02, 3.4D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.763923 9 N py 538 11.749879 23 O s
353 10.853049 14 N s 160 -8.990803 6 C px
16 8.826217 1 C py 268 -8.741641 11 N py
101 8.355166 4 C s 295 -7.646114 12 N s
211 -7.302829 9 N pz 441 -7.338066 19 O s
Vector 169 Occ=0.000000D+00 E= 4.781867D-01
MO Center= -1.2D-01, -5.6D-01, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.979667 19 O s 295 11.937418 12 N s
567 -11.825170 24 O s 44 9.919306 2 C px
412 -8.948503 18 O s 68 -8.527568 3 C s
297 -7.619968 12 N py 355 -7.489153 14 N py
353 -7.079464 14 N s 538 6.785274 23 O s
Vector 170 Occ=0.000000D+00 E= 4.831560D-01
MO Center= 2.9D-01, -3.6D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.206476 11 N s 412 -15.824541 18 O s
160 -13.519657 6 C px 353 11.463981 14 N s
208 -11.304755 9 N s 567 10.899721 24 O s
15 10.640397 1 C px 101 -10.144538 4 C s
441 9.913864 19 O s 538 -9.259147 23 O s
Vector 171 Occ=0.000000D+00 E= 4.940185D-01
MO Center= -4.8D-01, 3.3D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.819297 1 C py 266 -22.281979 11 N s
101 21.139099 4 C s 499 15.622515 21 O s
268 -11.316715 11 N py 538 -10.127682 23 O s
470 -9.963667 20 O s 567 9.989240 24 O s
210 9.212827 9 N py 237 -9.038842 10 C s
Vector 172 Occ=0.000000D+00 E= 5.013446D-01
MO Center= -3.1D-01, 4.6D-01, 9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 12.194876 21 O s 567 -11.529663 24 O s
470 -9.239829 20 O s 16 8.804630 1 C py
101 8.776929 4 C s 237 -8.621206 10 C s
266 -8.497353 11 N s 295 7.723041 12 N s
44 7.089717 2 C px 10 -6.893494 1 C s
center of mass
--------------
x = -0.06279647 y = -0.02903491 z = 0.03069331
moments of inertia (a.u.)
------------------
4067.615062318309 -150.048221490260 564.525554513913
-150.048221490260 3680.131985191099 -531.479083136088
564.525554513913 -531.479083136088 6152.174752405228
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.212354 4.815471 4.815471 -9.843295
1 0 1 0 -2.199264 1.647479 1.647479 -5.494222
1 0 0 1 -1.568628 -0.307836 -0.307836 -0.952956
2 2 0 0 -88.922458 -775.255554 -775.255554 1461.588649
2 1 1 0 -5.105797 -36.348805 -36.348805 67.591814
2 1 0 1 0.814295 142.127194 142.127194 -283.440093
2 0 2 0 -67.743730 -900.633725 -900.633725 1733.523721
2 0 1 1 -3.850430 -129.396396 -129.396396 254.942362
2 0 0 2 -79.384590 -245.913422 -245.913422 412.442253
Line search:
step= 1.00 grad=-3.0D-06 hess= 1.2D-06 energy= -1015.931779 mode=accept
new step= 1.00 predicted energy= -1015.931779
--------
Step 30
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07451921 0.06460909 -0.17534558
2 C 6.0000 -1.27653185 -0.59568269 0.12022867
3 C 6.0000 -1.41797747 -1.96861239 0.05123104
4 C 6.0000 -0.31990129 -2.75407234 -0.28546913
5 C 6.0000 0.89349991 -2.14467708 -0.58591184
6 C 6.0000 0.98532292 -0.76448765 -0.55416401
7 H 1.0000 -2.37062172 -2.42612815 0.26635058
8 H 1.0000 1.76943479 -2.72232159 -0.84424434
9 N 7.0000 0.07687033 1.46765321 -0.10361869
10 C 6.0000 -0.41240283 2.39298890 -1.11893004
11 N 7.0000 0.48206857 1.99248720 1.11042469
12 N 7.0000 -2.48537341 0.16082649 0.52676542
13 O 8.0000 -0.50069837 -4.09521890 -0.30878477
14 N 7.0000 2.29075788 -0.19166954 -0.95096792
15 H 1.0000 -1.31651856 2.89991255 -0.78496822
16 H 1.0000 -0.61624521 1.80988861 -2.01206444
17 H 1.0000 0.35554964 3.12745214 -1.34466722
18 O 8.0000 3.28833254 -0.80122520 -0.59641158
19 O 8.0000 2.27877165 0.82085476 -1.63337473
20 O 8.0000 0.84018901 1.18978317 1.96425721
21 O 8.0000 0.46616432 3.20774053 1.20683190
22 H 1.0000 0.31907878 -4.54932365 -0.52927892
23 O 8.0000 -2.33101500 1.18289161 1.17468035
24 O 8.0000 -3.56233545 -0.30887271 0.18736796
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3248484859
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.8432952053 -5.4942222178 -0.9529563445
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931778623811
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.140821 0.122093 -0.331355 0.000075 -0.000033 0.000281
2 C -2.412295 -1.125677 0.227199 0.000030 0.000009 -0.000219
3 C -2.679589 -3.720138 0.096813 0.000047 0.000037 0.000243
4 C -0.604526 -5.204442 -0.539458 -0.000064 -0.000047 -0.000153
5 C 1.688470 -4.052852 -1.107213 -0.000002 0.000032 -0.000109
6 C 1.861990 -1.444672 -1.047218 -0.000050 0.000019 -0.000199
7 H -4.479825 -4.584717 0.503330 0.000004 -0.000037 0.000046
8 H 3.343747 -5.144442 -1.595390 0.000037 -0.000015 0.000111
9 N 0.145264 2.773462 -0.195811 -0.000077 -0.000016 0.000057
10 C -0.779328 4.522093 -2.114471 0.000066 0.000120 -0.000062
11 N 0.910978 3.765255 2.098398 -0.000009 0.000026 -0.000038
12 N -4.696675 0.303918 0.995442 0.000040 0.000099 -0.000018
13 O -0.946183 -7.738842 -0.583519 0.000041 0.000009 0.000015
14 N 4.328905 -0.362203 -1.797069 0.000026 0.000029 0.000013
15 H -2.487859 5.480040 -1.483375 0.000001 -0.000023 0.000007
16 H -1.164535 3.420194 -3.802250 -0.000047 -0.000020 0.000028
17 H 0.671891 5.910028 -2.541053 0.000004 -0.000053 0.000004
18 O 6.214047 -1.514096 -1.127054 0.000011 -0.000028 -0.000019
19 O 4.306254 1.551191 -3.086631 -0.000022 -0.000008 0.000045
20 O 1.587727 2.248364 3.711908 0.000006 0.000000 -0.000015
21 O 0.880923 6.061751 2.280582 -0.000015 -0.000039 0.000001
22 H 0.602971 -8.596975 -1.000192 -0.000023 0.000009 0.000016
23 O -4.404980 2.235341 2.219824 -0.000006 -0.000062 0.000029
24 O -6.731838 -0.583685 0.354074 -0.000072 -0.000007 -0.000067
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 55.60 |
----------------------------------------
| WALL | 0.04 | 64.50 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 30 -1015.93177862 -1.8D-06 0.00008 0.00002 0.00348 0.01330 10418.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40292 -0.00005
2 Stretch 1 6 1.39792 0.00002
3 Stretch 1 9 1.41301 -0.00001
4 Stretch 2 3 1.38192 0.00000
5 Stretch 2 12 1.48286 0.00003
6 Stretch 3 4 1.39143 0.00002
7 Stretch 3 7 1.07848 0.00002
8 Stretch 4 5 1.39067 0.00002
9 Stretch 4 13 1.35348 -0.00002
10 Stretch 5 6 1.38360 0.00000
11 Stretch 5 8 1.08059 0.00001
12 Stretch 6 14 1.47977 0.00000
13 Stretch 9 10 1.45825 0.00002
14 Stretch 9 11 1.38331 -0.00006
15 Stretch 10 15 1.08900 -0.00001
16 Stretch 10 16 1.08593 0.00000
17 Stretch 10 17 1.08634 -0.00003
18 Stretch 11 20 1.22540 -0.00001
19 Stretch 11 21 1.21917 -0.00004
20 Stretch 12 23 1.21993 -0.00004
21 Stretch 12 24 1.22297 0.00008
22 Stretch 13 22 0.96274 -0.00003
23 Stretch 14 18 1.22165 0.00002
24 Stretch 14 19 1.22108 -0.00003
25 Bend 1 2 3 123.00900 0.00002
26 Bend 1 2 12 121.07188 -0.00002
27 Bend 1 6 5 123.19796 0.00000
28 Bend 1 6 14 120.79153 0.00000
29 Bend 1 9 10 123.97191 0.00001
30 Bend 1 9 11 116.91469 0.00000
31 Bend 2 1 6 115.31124 0.00001
32 Bend 2 1 9 123.25992 -0.00001
33 Bend 2 3 4 119.48078 0.00000
34 Bend 2 3 7 120.12669 0.00002
35 Bend 2 12 23 118.02648 0.00000
36 Bend 2 12 24 116.47847 0.00000
37 Bend 3 2 12 115.91885 0.00000
38 Bend 3 4 5 119.57001 -0.00001
39 Bend 3 4 13 117.26491 0.00001
40 Bend 4 3 7 120.38994 -0.00001
41 Bend 4 5 6 119.34507 -0.00001
42 Bend 4 5 8 121.64673 0.00000
43 Bend 4 13 22 110.95193 0.00000
44 Bend 5 4 13 123.16413 0.00001
45 Bend 5 6 14 116.01050 0.00000
46 Bend 6 1 9 121.42880 0.00000
47 Bend 6 5 8 119.00820 0.00001
48 Bend 6 14 18 116.70540 0.00000
49 Bend 6 14 19 117.52805 -0.00002
50 Bend 9 10 15 111.12592 -0.00001
51 Bend 9 10 16 107.15113 -0.00001
52 Bend 9 10 17 109.66415 -0.00001
53 Bend 9 11 20 116.65341 -0.00001
54 Bend 9 11 21 116.34427 0.00000
55 Bend 10 9 11 117.94263 -0.00001
56 Bend 15 10 16 110.26297 0.00000
57 Bend 15 10 17 109.62769 0.00002
58 Bend 16 10 17 108.95491 0.00002
59 Bend 18 14 19 125.72911 0.00001
60 Bend 20 11 21 126.98887 0.00000
61 Bend 23 12 24 125.49184 0.00000
62 Torsion 1 2 3 4 2.01982 -0.00005
63 Torsion 1 2 3 7 -178.56424 -0.00003
64 Torsion 1 2 12 23 -33.10523 -0.00002
65 Torsion 1 2 12 24 147.51046 -0.00002
66 Torsion 1 6 5 4 2.87539 0.00000
67 Torsion 1 6 5 8 -177.11822 0.00004
68 Torsion 1 6 14 18 142.19495 0.00001
69 Torsion 1 6 14 19 -39.90183 0.00001
70 Torsion 1 9 10 15 104.02181 0.00001
71 Torsion 1 9 10 16 -16.49614 0.00003
72 Torsion 1 9 10 17 -134.61336 0.00002
73 Torsion 1 9 11 20 9.13837 0.00000
74 Torsion 1 9 11 21 -172.10147 0.00000
75 Torsion 2 1 6 5 -2.70232 -0.00002
76 Torsion 2 1 6 14 177.25111 0.00000
77 Torsion 2 1 9 10 -77.62749 0.00002
78 Torsion 2 1 9 11 89.72168 0.00002
79 Torsion 2 3 4 5 -1.87829 0.00002
80 Torsion 2 3 4 13 178.46448 0.00000
81 Torsion 3 2 1 6 0.22254 0.00005
82 Torsion 3 2 1 9 -179.85144 0.00002
83 Torsion 3 2 12 23 147.07751 -0.00004
84 Torsion 3 2 12 24 -32.30680 -0.00003
85 Torsion 3 4 5 6 -0.46662 0.00000
86 Torsion 3 4 5 8 179.52681 -0.00004
87 Torsion 3 4 13 22 -178.53770 0.00002
88 Torsion 4 3 2 12 -178.16683 -0.00003
89 Torsion 4 5 6 14 -177.08010 -0.00002
90 Torsion 5 4 3 7 178.70734 0.00001
91 Torsion 5 4 13 22 1.81844 -0.00001
92 Torsion 5 6 1 9 177.37018 0.00001
93 Torsion 5 6 14 18 -37.84841 0.00003
94 Torsion 5 6 14 19 140.05481 0.00003
95 Torsion 6 1 2 12 -179.58146 0.00003
96 Torsion 6 1 9 10 102.29414 -0.00002
97 Torsion 6 1 9 11 -90.35670 -0.00001
98 Torsion 6 5 4 13 179.16940 0.00003
99 Torsion 7 3 2 12 1.24911 -0.00002
100 Torsion 7 3 4 13 -0.94989 -0.00002
101 Torsion 8 5 4 13 -0.83717 -0.00001
102 Torsion 8 5 6 14 2.92630 0.00002
103 Torsion 9 1 2 12 0.34456 0.00000
104 Torsion 9 1 6 14 -2.67639 0.00003
105 Torsion 10 9 11 20 177.27400 0.00001
106 Torsion 10 9 11 21 -3.96583 0.00001
107 Torsion 11 9 10 15 -63.20702 0.00000
108 Torsion 11 9 10 16 176.27503 0.00002
109 Torsion 11 9 10 17 58.15781 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.30998E-07
Largest S eigenvalue : 6.01970E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.31D-07 5.35D-07 5.44D-07 2.08D-06 4.20D-06 6.02D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 10058.7
Time prior to 1st pass: 10058.7
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9316898794 -2.44D+03 8.46D-05 5.77D-04 10083.9
d= 0,ls=0.0,diis 2 -1015.9317798724 -9.00D-05 1.63D-05 1.49D-05 10105.6
d= 0,ls=0.0,diis 3 -1015.9317739871 5.89D-06 1.12D-05 8.35D-05 10127.2
d= 0,ls=0.0,diis 4 -1015.9317816897 -7.70D-06 2.55D-06 1.99D-06 10148.8
d= 0,ls=0.0,diis 5 -1015.9317818283 -1.39D-07 1.19D-06 5.96D-07 10170.4
Total DFT energy = -1015.931781828327
One electron energy = -4216.770231886090
Coulomb energy = 1904.401793254845
Exchange-Corr. energy = -127.865800326386
Nuclear repulsion energy = 1424.302457129305
Numeric. integr. density = 131.999974522806
Total iterative time = 111.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023631D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452891 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273920D+00
MO Center= 1.9D+00, -1.9D-02, -8.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.363291 14 N s 433 0.248301 19 O s
404 0.247023 18 O s 349 0.161517 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273309D+00
MO Center= -2.0D+00, 2.6D-01, 4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.363521 12 N s 530 0.249596 23 O s
559 0.246060 24 O s 291 0.158614 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262422D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400760 11 N s 491 0.250336 21 O s
462 0.239451 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130084D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505032 13 O s 320 0.349324 13 O s
312 -0.171465 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101491D+00
MO Center= 2.5D+00, -6.2D-02, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.352742 18 O s 433 -0.352218 19 O s
408 0.242451 18 O s 437 -0.241960 19 O s
347 -0.157067 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100585D+00
MO Center= -2.6D+00, 3.2D-01, 5.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.352997 24 O s 530 -0.350369 23 O s
534 -0.246090 23 O s 563 0.244855 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080758D+00
MO Center= 5.8D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350560 21 O s 462 -0.347475 20 O s
466 -0.256702 20 O s 495 0.253736 21 O s
260 0.202898 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015787D+00
MO Center= 9.6D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401681 9 N s 204 0.243850 9 N s
6 0.179171 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415114D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220243 6 C s 35 0.214078 2 C s
122 0.184578 5 C s 64 0.180171 3 C s
200 -0.156044 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768571D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262340 2 C s 151 -0.256491 6 C s
64 0.163798 3 C s 353 0.164532 14 N s
295 -0.162231 12 N s 122 -0.157027 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349300D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278813 4 C s 6 -0.179601 1 C s
64 0.171487 3 C s 122 0.171313 5 C s
Vector 30 Occ=2.000000D+00 E=-7.737094D-01
MO Center= 1.4D-03, 9.9D-01, -4.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.194593 11 N s 229 -0.190660 10 C s
6 -0.178344 1 C s
Vector 31 Occ=2.000000D+00 E=-7.704227D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.314318 10 C s 6 -0.187721 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563548D-01
MO Center= 4.0D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280952 5 C s 64 -0.260950 3 C s
345 -0.160671 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990736D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217930 4 C s 318 0.157540 13 O py
Vector 34 Occ=2.000000D+00 E=-6.492268D-01
MO Center= -2.3D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.143947 1 C py 287 0.143962 12 N s
151 0.136940 6 C s
Vector 35 Occ=2.000000D+00 E=-6.392172D-01
MO Center= 1.9D-01, -2.7D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219406 14 N s 408 -0.170988 18 O s
404 -0.166506 18 O s 437 -0.165389 19 O s
433 -0.160373 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186431D-01
MO Center= 5.0D-02, -9.4D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154950 19 O s
Vector 37 Occ=2.000000D+00 E=-5.975136D-01
MO Center= -3.7D-01, -3.7D-01, -7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.218414 9 N s 534 -0.172716 23 O s
266 -0.155235 11 N s 530 -0.150735 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867274D-01
MO Center= 5.8D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.301259 9 N s 466 -0.258063 20 O s
462 -0.238238 20 O s 258 0.233511 11 N s
495 -0.228245 21 O s 491 -0.204792 21 O s
266 -0.190731 11 N s 262 0.155323 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802664D-01
MO Center= 3.9D-02, -7.0D-03, -4.7D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.204762 9 N s 353 0.160960 14 N s
290 0.153149 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731646D-01
MO Center= -7.0D-01, -3.2D-01, 2.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.198385 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.667732D-01
MO Center= 1.3D-01, 1.4D+00, 7.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271039 11 N px 255 0.178705 11 N px
263 0.165220 11 N px
Vector 42 Occ=2.000000D+00 E=-5.637314D-01
MO Center= 1.7D+00, -1.3D-01, -7.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241765 14 N pz 435 0.166914 19 O py
437 0.161525 19 O s 344 0.159104 14 N pz
408 -0.159786 18 O s
Vector 43 Occ=2.000000D+00 E=-5.583364D-01
MO Center= -1.9D+00, -6.8D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238265 24 O s 559 0.200700 24 O s
288 0.178736 12 N px 560 -0.172021 24 O px
Vector 44 Occ=2.000000D+00 E=-5.547792D-01
MO Center= -5.8D-02, 1.6D+00, 2.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178052 21 O s
Vector 45 Occ=2.000000D+00 E=-5.492074D-01
MO Center= 9.9D-01, -8.2D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202788 14 N py 437 -0.190837 19 O s
408 0.164384 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311241D-01
MO Center= 6.2D-02, -3.7D-01, 6.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.159577 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159207D-01
MO Center= -2.4D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.169811 20 O s 495 -0.166325 21 O s
260 0.156551 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870778D-01
MO Center= -5.8D-01, -3.7D-01, -4.8D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.156158 3 C py
Vector 49 Occ=2.000000D+00 E=-4.805084D-01
MO Center= -3.2D-01, -2.5D+00, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.231896 13 O pz 101 -0.214911 4 C s
16 -0.205865 1 C py 323 0.201564 13 O pz
96 0.200385 4 C pz 266 0.186579 11 N s
315 0.157993 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.721380D-01
MO Center= -5.8D-02, -8.8D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.138384 10 C px 65 0.135000 3 C px
186 0.129427 8 H s
Vector 51 Occ=2.000000D+00 E=-4.577068D-01
MO Center= -3.7D-01, 1.1D+00, -7.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.191964 10 C px 370 -0.169205 15 H s
Vector 52 Occ=2.000000D+00 E=-4.443072D-01
MO Center= -2.4D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222823 10 C py 380 -0.207181 16 H s
266 0.176314 11 N s 390 0.168351 17 H s
227 0.159598 10 C py 235 0.151366 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360667D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255430 13 O px 320 -0.221065 13 O s
321 0.200586 13 O px 313 0.178983 13 O px
94 -0.169340 4 C px 98 -0.161509 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148665D-01
MO Center= -2.0D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.257252 11 N s 319 -0.224844 13 O pz
101 -0.208670 4 C s 323 -0.200268 13 O pz
16 -0.187849 1 C py 9 0.160048 1 C pz
154 0.154720 6 C pz 315 -0.153543 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612572D-01
MO Center= -3.6D-02, -6.2D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.190473 18 O py 561 0.180769 24 O py
410 0.172772 18 O py 565 0.164681 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568524D-01
MO Center= 2.2D+00, 1.8D-01, -9.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.312329 1 C py 436 0.246725 19 O pz
101 0.235620 4 C s 440 0.227992 19 O pz
407 -0.218988 18 O pz 160 -0.210055 6 C px
411 -0.194768 18 O pz 155 -0.172221 6 C s
432 0.170300 19 O pz 406 -0.154508 18 O py
Vector 57 Occ=2.000000D+00 E=-3.557209D-01
MO Center= -2.0D+00, 5.3D-01, 5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.225349 23 O pz 531 -0.215508 23 O px
537 0.209780 23 O pz 535 -0.202215 23 O px
529 0.156208 23 O pz 562 -0.156486 24 O pz
39 0.150452 2 C s 527 -0.151126 23 O px
Vector 58 Occ=2.000000D+00 E=-3.528334D-01
MO Center= -1.2D+00, 3.7D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.216296 12 N s 44 0.206350 2 C px
16 0.196060 1 C py 562 0.196616 24 O pz
566 0.182236 24 O pz 434 0.180643 19 O px
45 -0.168395 2 C py 438 0.167355 19 O px
353 0.161109 14 N s 101 0.157491 4 C s
Vector 59 Occ=2.000000D+00 E=-3.501195D-01
MO Center= 8.4D-01, 2.3D-01, -5.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.225706 19 O px 438 0.210527 19 O px
160 -0.170196 6 C px 430 0.158080 19 O px
407 -0.153742 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.445386D-01
MO Center= 4.7D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.405622 9 N s 494 0.279863 21 O pz
498 0.254525 21 O pz 16 -0.228093 1 C py
465 0.210088 20 O pz 490 0.196231 21 O pz
101 -0.191294 4 C s 469 0.181559 20 O pz
461 0.150640 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362503D-01
MO Center= -2.9D-01, -6.0D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.212393 24 O py 565 0.191885 24 O py
406 -0.179694 18 O py 531 0.173112 23 O px
535 0.161851 23 O px 410 -0.159581 18 O py
434 0.154336 19 O px
Vector 62 Occ=2.000000D+00 E=-3.279555D-01
MO Center= 4.2D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.283448 20 O px 492 0.283640 21 O px
467 -0.257271 20 O px 496 0.256690 21 O px
459 -0.195101 20 O px 488 0.195163 21 O px
101 0.169659 4 C s 208 -0.165364 9 N s
16 0.155978 1 C py
Vector 63 Occ=2.000000D+00 E=-3.200840D-01
MO Center= -2.8D-02, -6.4D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.162879 11 N s 434 -0.155809 19 O px
38 -0.154190 2 C pz 125 0.151173 5 C pz
Vector 64 Occ=2.000000D+00 E=-3.178911D-01
MO Center= 3.7D-01, 7.6D-01, 9.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.239326 20 O py 468 0.213359 20 O py
494 -0.209358 21 O pz 10 0.198834 1 C s
498 -0.196718 21 O pz 266 -0.192877 11 N s
460 0.168041 20 O py 469 0.161630 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.977480D-01
MO Center= 8.6D-02, 1.2D+00, 3.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.305352 9 N px 205 0.299097 9 N px
197 0.205619 9 N px 11 -0.165385 1 C px
Vector 66 Occ=2.000000D+00 E=-2.916702D-01
MO Center= 3.4D-02, -3.0D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174304 1 C pz 319 0.166602 13 O pz
323 0.159798 13 O pz 494 -0.158603 21 O pz
498 -0.151821 21 O pz
Vector 67 Occ=0.000000D+00 E=-1.324941D-01
MO Center= -6.7D-01, -5.4D-01, -7.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.274271 1 C py 101 0.208046 4 C s
294 -0.205761 12 N pz 129 -0.192340 5 C pz
71 0.184449 3 C pz 290 -0.182453 12 N pz
266 -0.180890 11 N s 133 -0.169082 5 C pz
537 0.165887 23 O pz 162 0.163808 6 C pz
Vector 68 Occ=0.000000D+00 E=-1.252450D-01
MO Center= 4.9D-01, -8.0D-02, -3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.243207 1 C py 352 -0.232737 14 N pz
13 0.226344 1 C pz 101 0.222529 4 C s
348 -0.202573 14 N pz 266 -0.184997 11 N s
411 0.181854 18 O pz 294 -0.178189 12 N pz
440 0.169550 19 O pz 44 0.164490 2 C px
Vector 69 Occ=0.000000D+00 E=-6.558760D-02
MO Center= 4.9D-01, 1.5D+00, 8.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.469218 14 N s 263 0.395813 11 N px
259 0.334433 11 N px 496 -0.241196 21 O px
160 -0.236292 6 C px 467 -0.234647 20 O px
255 0.224017 11 N px 492 -0.205720 21 O px
392 -0.200593 17 H s 295 -0.194755 12 N s
Vector 70 Occ=0.000000D+00 E=-6.099555D-02
MO Center= 1.6D-01, -6.4D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.402220 1 C py 100 -0.339701 4 C pz
17 -0.327508 1 C pz 160 -0.299895 6 C px
208 -0.286038 9 N s 266 0.252100 11 N s
162 0.237959 6 C pz 96 -0.236479 4 C pz
101 0.234758 4 C s 13 -0.233243 1 C pz
Vector 71 Occ=0.000000D+00 E=-5.591028D-02
MO Center= -4.8D-01, -8.0D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.493629 6 C pz 133 -0.455976 5 C pz
42 -0.337493 2 C pz 46 -0.312851 2 C pz
353 0.278047 14 N s 158 0.273071 6 C pz
129 -0.263763 5 C pz 75 0.228619 3 C pz
38 -0.220020 2 C pz 71 0.203339 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.066823D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.223161 8 H s 518 1.073233 22 H s
131 -0.877474 5 C px 101 -0.672015 4 C s
517 0.626942 22 H s 160 0.544496 6 C px
103 0.509288 4 C py 295 -0.504162 12 N s
44 -0.462990 2 C px 97 -0.423272 4 C s
Vector 73 Occ=0.000000D+00 E=-1.218649D-02
MO Center= -9.1D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.200229 10 C s 382 -2.177626 16 H s
208 -1.299700 9 N s 178 -1.277696 7 H s
233 1.110171 10 C s 73 -1.017662 3 C px
353 0.891101 14 N s 44 0.842706 2 C px
160 -0.835735 6 C px 392 -0.722665 17 H s
Vector 74 Occ=0.000000D+00 E= 2.402719D-03
MO Center= 6.0D-01, -2.0D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.536412 8 H s 131 -2.802872 5 C px
178 -2.580654 7 H s 73 -2.512486 3 C px
16 -2.286247 1 C py 101 -1.864824 4 C s
15 -1.651659 1 C px 237 -1.642917 10 C s
208 1.620718 9 N s 160 1.463617 6 C px
Vector 75 Occ=0.000000D+00 E= 5.787720D-03
MO Center= -2.3D+00, -1.9D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.970095 7 H s 73 2.769259 3 C px
72 -1.511196 3 C s 44 -1.440393 2 C px
15 1.412483 1 C px 101 -1.166759 4 C s
382 -1.132887 16 H s 353 1.065495 14 N s
131 1.023698 5 C px 160 -0.985330 6 C px
Vector 76 Occ=0.000000D+00 E= 1.102635D-02
MO Center= 2.7D-01, 3.4D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.762632 10 C s 188 3.316346 8 H s
160 2.749705 6 C px 131 -2.687443 5 C px
353 -1.742806 14 N s 372 -1.504086 15 H s
392 -1.424143 17 H s 103 -1.363717 4 C py
295 -1.364434 12 N s 518 -1.358422 22 H s
Vector 77 Occ=0.000000D+00 E= 2.725680D-02
MO Center= 1.9D-01, 7.0D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.099698 16 H s 295 2.634606 12 N s
208 -2.045917 9 N s 17 2.031715 1 C pz
392 -1.793038 17 H s 46 -1.507645 2 C pz
160 -1.387189 6 C px 211 -1.369063 9 N pz
269 -1.345549 11 N pz 372 -1.278199 15 H s
Vector 78 Occ=0.000000D+00 E= 3.312228D-02
MO Center= -2.9D-01, 5.6D-01, -9.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.137845 2 C px 160 2.907936 6 C px
295 2.711604 12 N s 392 2.550891 17 H s
353 -2.103127 14 N s 45 -1.931184 2 C py
372 -1.851065 15 H s 178 1.567880 7 H s
188 -1.557251 8 H s 103 -1.045569 4 C py
Vector 79 Occ=0.000000D+00 E= 3.793181D-02
MO Center= -6.3D-01, -5.3D-02, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.379655 15 H s 162 1.815008 6 C pz
16 1.690006 1 C py 133 -1.521118 5 C pz
382 -1.482395 16 H s 101 1.398715 4 C s
295 -1.215182 12 N s 46 1.142980 2 C pz
392 -1.118750 17 H s 208 -1.079049 9 N s
Vector 80 Occ=0.000000D+00 E= 5.003032D-02
MO Center= -4.0D-01, 3.1D-02, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.227461 10 C s 103 3.715331 4 C py
44 -3.196991 2 C px 101 -2.906881 4 C s
132 -2.786789 5 C py 16 -2.537873 1 C py
188 -2.201300 8 H s 15 2.168263 1 C px
518 2.074284 22 H s 372 -1.963315 15 H s
Vector 81 Occ=0.000000D+00 E= 5.637558D-02
MO Center= 3.8D-01, -2.4D+00, -9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.541897 6 C px 15 -2.761334 1 C px
132 2.646472 5 C py 518 2.419664 22 H s
372 2.318667 15 H s 103 2.304503 4 C py
44 2.223626 2 C px 392 -2.202594 17 H s
208 2.077358 9 N s 324 1.794525 13 O s
Vector 82 Occ=0.000000D+00 E= 6.039276D-02
MO Center= 2.6D-01, -6.3D-01, -8.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.997906 6 C px 188 -3.271477 8 H s
353 -3.174981 14 N s 16 -3.131071 1 C py
237 3.057709 10 C s 208 2.945331 9 N s
392 -2.503272 17 H s 15 -2.452069 1 C px
178 -2.267629 7 H s 43 2.144720 2 C s
Vector 83 Occ=0.000000D+00 E= 6.768712D-02
MO Center= -8.9D-01, -1.2D+00, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.824066 1 C py 295 -3.725447 12 N s
237 -3.702693 10 C s 266 -3.431522 11 N s
101 3.218152 4 C s 103 3.055775 4 C py
44 -2.991304 2 C px 162 2.750477 6 C pz
46 2.619540 2 C pz 45 2.517811 2 C py
Vector 84 Occ=0.000000D+00 E= 7.068278D-02
MO Center= -6.9D-02, -8.1D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.566313 1 C py 295 -3.060346 12 N s
353 1.987373 14 N s 372 -1.972130 15 H s
46 1.925460 2 C pz 103 1.806963 4 C py
101 1.740503 4 C s 162 1.710579 6 C pz
75 -1.595242 3 C pz 266 1.553014 11 N s
Vector 85 Occ=0.000000D+00 E= 7.466738D-02
MO Center= 7.7D-02, -1.2D+00, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.733052 5 C py 188 3.009164 8 H s
295 -2.960486 12 N s 44 -2.533362 2 C px
266 -2.516102 11 N s 392 2.386372 17 H s
16 2.342979 1 C py 382 -2.283799 16 H s
101 2.270510 4 C s 161 -2.193827 6 C py
Vector 86 Occ=0.000000D+00 E= 8.186580D-02
MO Center= -6.0D-02, 8.5D-02, -4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.637445 1 C py 160 -4.578217 6 C px
208 -3.351872 9 N s 101 3.139805 4 C s
73 -2.423374 3 C px 178 -2.328812 7 H s
132 2.242603 5 C py 382 2.164426 16 H s
103 2.040472 4 C py 43 -1.769383 2 C s
Vector 87 Occ=0.000000D+00 E= 8.748358D-02
MO Center= 8.8D-03, -1.0D+00, -8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.593407 10 C s 16 -5.129971 1 C py
101 -4.159697 4 C s 208 -3.360726 9 N s
104 2.599281 4 C pz 266 2.403565 11 N s
239 -2.022293 10 C py 17 1.801265 1 C pz
269 -1.701813 11 N pz 178 -1.660606 7 H s
Vector 88 Occ=0.000000D+00 E= 8.977143D-02
MO Center= -8.7D-01, -1.1D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.766570 14 N s 295 -4.518337 12 N s
237 3.630468 10 C s 131 3.473743 5 C px
160 -3.379222 6 C px 162 3.096608 6 C pz
567 3.069038 24 O s 188 -2.804496 8 H s
208 -2.664597 9 N s 102 -2.521276 4 C px
Vector 89 Occ=0.000000D+00 E= 9.418307D-02
MO Center= 3.1D-01, -1.1D+00, -6.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.483017 1 C py 101 7.561583 4 C s
353 -6.805315 14 N s 266 -6.722569 11 N s
188 -6.506977 8 H s 208 -6.314327 9 N s
103 6.182536 4 C py 131 4.927079 5 C px
44 4.777184 2 C px 161 3.703291 6 C py
Vector 90 Occ=0.000000D+00 E= 9.802870D-02
MO Center= -5.6D-01, -3.0D-01, -8.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.177915 10 C s 15 -6.312510 1 C px
16 -5.656954 1 C py 73 -4.743136 3 C px
178 -4.534259 7 H s 101 -4.498681 4 C s
131 -4.500159 5 C px 160 4.302619 6 C px
74 -3.890485 3 C py 44 3.579515 2 C px
Vector 91 Occ=0.000000D+00 E= 1.033369D-01
MO Center= 4.7D-02, -1.3D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.117684 5 C px 73 6.925857 3 C px
178 5.973145 7 H s 188 -5.360336 8 H s
160 -3.576785 6 C px 74 3.368911 3 C py
102 -3.372354 4 C px 15 3.053680 1 C px
208 -2.942917 9 N s 237 2.706067 10 C s
Vector 92 Occ=0.000000D+00 E= 1.069949D-01
MO Center= 3.2D-01, 9.7D-02, -7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.017007 18 O s 266 3.844300 11 N s
295 3.448305 12 N s 353 -3.242345 14 N s
354 -2.747044 14 N px 237 -2.711338 10 C s
101 -2.682907 4 C s 355 2.482972 14 N py
470 -2.315613 20 O s 46 -2.299671 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.110386D-01
MO Center= -9.3D-01, -2.3D-02, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.744847 10 C s 16 5.953153 1 C py
101 5.451963 4 C s 266 -4.801900 11 N s
74 4.627645 3 C py 178 4.323069 7 H s
211 4.132963 9 N pz 73 3.805930 3 C px
295 3.474035 12 N s 103 -3.434970 4 C py
Vector 94 Occ=0.000000D+00 E= 1.151159D-01
MO Center= -5.4D-01, -8.1D-01, -3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.985233 10 C s 131 -6.408358 5 C px
101 -6.129030 4 C s 160 5.904004 6 C px
188 5.235466 8 H s 178 5.183839 7 H s
208 -4.822317 9 N s 14 -4.410450 1 C s
266 4.168992 11 N s 295 -3.970350 12 N s
Vector 95 Occ=0.000000D+00 E= 1.167739D-01
MO Center= -2.4D-01, 3.8D-01, -4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.842298 10 C s 382 -3.745221 16 H s
266 -3.653593 11 N s 268 3.665108 11 N py
295 -3.564624 12 N s 499 -3.090574 21 O s
211 2.914671 9 N pz 17 2.815097 1 C pz
103 2.761007 4 C py 45 2.734502 2 C py
Vector 96 Occ=0.000000D+00 E= 1.234113D-01
MO Center= 4.6D-01, 2.4D-02, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.116689 11 N py 470 5.019512 20 O s
353 4.582582 14 N s 101 4.531650 4 C s
16 4.282051 1 C py 237 -4.099250 10 C s
160 -3.673837 6 C px 266 -3.543217 11 N s
499 -3.494471 21 O s 15 3.451930 1 C px
Vector 97 Occ=0.000000D+00 E= 1.297370D-01
MO Center= -4.0D-01, 9.7D-01, -7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.980870 9 N s 17 -7.549172 1 C pz
266 -6.503160 11 N s 46 5.750314 2 C pz
162 5.370812 6 C pz 16 -5.307500 1 C py
382 -5.154867 16 H s 372 4.435537 15 H s
237 -4.356780 10 C s 75 -4.118494 3 C pz
Vector 98 Occ=0.000000D+00 E= 1.341712D-01
MO Center= -1.3D-02, 4.1D-01, -5.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.683017 1 C py 101 17.280388 4 C s
237 -8.723825 10 C s 160 -8.094595 6 C px
208 -7.856284 9 N s 266 -7.508992 11 N s
132 6.924216 5 C py 43 -5.047208 2 C s
159 -4.969442 6 C s 295 4.978006 12 N s
Vector 99 Occ=0.000000D+00 E= 1.353569D-01
MO Center= -8.9D-01, -4.5D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.285838 2 C px 15 -5.918622 1 C px
567 -5.596567 24 O s 237 5.033271 10 C s
73 -4.957259 3 C px 103 -4.963800 4 C py
538 4.816088 23 O s 45 -4.783834 2 C py
132 4.443667 5 C py 296 -4.448080 12 N px
Vector 100 Occ=0.000000D+00 E= 1.367101D-01
MO Center= -2.5D-01, 5.6D-01, -1.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.770009 11 N s 101 -10.530356 4 C s
16 -10.367074 1 C py 208 -7.954940 9 N s
162 5.401395 6 C pz 382 5.259473 16 H s
44 -4.595869 2 C px 269 -4.409395 11 N pz
237 4.377598 10 C s 133 -4.090412 5 C pz
Vector 101 Occ=0.000000D+00 E= 1.467242D-01
MO Center= -6.9D-01, 8.5D-01, -3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.336166 1 C py 208 -10.984165 9 N s
101 10.348224 4 C s 160 -10.043038 6 C px
237 -8.467156 10 C s 353 8.405565 14 N s
15 6.293874 1 C px 74 5.596277 3 C py
43 -5.224036 2 C s 162 4.406276 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.484417D-01
MO Center= -3.0D-01, -3.1D-01, -1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.623341 1 C py 101 9.941096 4 C s
44 9.550788 2 C px 15 -8.790449 1 C px
132 7.088821 5 C py 160 6.660475 6 C px
237 -6.397737 10 C s 266 -6.330412 11 N s
102 5.888756 4 C px 159 -5.277040 6 C s
Vector 103 Occ=0.000000D+00 E= 1.552109D-01
MO Center= 5.5D-02, -7.1D-02, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.731941 14 N s 160 -7.394513 6 C px
208 -6.680222 9 N s 266 6.305456 11 N s
470 5.622601 20 O s 499 -5.517585 21 O s
268 5.186258 11 N py 103 4.890250 4 C py
131 4.450233 5 C px 237 -4.267017 10 C s
Vector 104 Occ=0.000000D+00 E= 1.557086D-01
MO Center= 3.8D-02, -6.7D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.480038 11 N s 237 -6.110441 10 C s
44 5.815604 2 C px 208 -5.596817 9 N s
15 -5.102956 1 C px 567 -4.756315 24 O s
295 4.276597 12 N s 353 4.094749 14 N s
46 3.996999 2 C pz 188 3.567844 8 H s
Vector 105 Occ=0.000000D+00 E= 1.577599D-01
MO Center= 4.2D-01, 6.3D-01, -9.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.704793 2 C py 16 -6.500579 1 C py
441 -5.655615 19 O s 101 -5.197104 4 C s
44 -5.088666 2 C px 74 -4.849893 3 C py
392 -4.869525 17 H s 295 -4.457822 12 N s
43 4.183386 2 C s 132 -4.204120 5 C py
Vector 106 Occ=0.000000D+00 E= 1.663143D-01
MO Center= -2.2D-01, 2.0D-01, -2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.755728 1 C py 101 13.601378 4 C s
295 -9.382262 12 N s 266 -8.389176 11 N s
74 8.227539 3 C py 132 7.658037 5 C py
160 -6.036958 6 C px 103 -5.426276 4 C py
237 -5.191548 10 C s 441 -5.087357 19 O s
Vector 107 Occ=0.000000D+00 E= 1.722190D-01
MO Center= 7.1D-01, 3.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.797266 18 O s 46 -5.938986 2 C pz
208 -5.426537 9 N s 266 5.354912 11 N s
538 -4.587357 23 O s 355 4.258860 14 N py
441 -3.909872 19 O s 237 -3.523261 10 C s
356 -3.326076 14 N pz 354 -3.296822 14 N px
Vector 108 Occ=0.000000D+00 E= 1.769491D-01
MO Center= -7.3D-01, -5.7D-02, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.846395 9 N s 160 11.609649 6 C px
353 -9.568524 14 N s 266 -8.702259 11 N s
17 -6.536977 1 C pz 15 -5.043850 1 C px
211 4.762881 9 N pz 412 4.163240 18 O s
162 3.950227 6 C pz 45 -3.881085 2 C py
Vector 109 Occ=0.000000D+00 E= 1.813799D-01
MO Center= -3.2D-01, -1.3D+00, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.918483 12 N s 44 11.499026 2 C px
103 -9.309479 4 C py 45 -9.238609 2 C py
74 7.375828 3 C py 46 -7.024232 2 C pz
17 6.649624 1 C pz 353 -6.618940 14 N s
162 -6.573834 6 C pz 266 6.478636 11 N s
Vector 110 Occ=0.000000D+00 E= 1.823016D-01
MO Center= -3.8D-01, -5.8D-01, 8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.322112 12 N s 44 13.435109 2 C px
16 13.206541 1 C py 266 -13.229047 11 N s
101 12.239578 4 C s 237 -8.532079 10 C s
159 -6.732154 6 C s 46 -6.530874 2 C pz
43 -6.290201 2 C s 103 5.600865 4 C py
Vector 111 Occ=0.000000D+00 E= 1.855011D-01
MO Center= -2.0D-01, -8.7D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.902740 1 C pz 16 10.303350 1 C py
208 -9.885266 9 N s 101 7.842471 4 C s
15 7.654358 1 C px 162 -7.374409 6 C pz
46 -6.976287 2 C pz 355 -5.549554 14 N py
160 -5.151522 6 C px 441 4.684435 19 O s
Vector 112 Occ=0.000000D+00 E= 1.861199D-01
MO Center= -1.8D-01, -5.8D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.987833 14 N s 160 -12.529389 6 C px
295 -6.307715 12 N s 162 6.267104 6 C pz
16 5.912591 1 C py 161 -5.807123 6 C py
132 5.629838 5 C py 15 5.506332 1 C px
74 5.490164 3 C py 44 -5.345024 2 C px
Vector 113 Occ=0.000000D+00 E= 1.961109D-01
MO Center= -1.6D-01, 6.2D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.827947 10 C s 266 13.865240 11 N s
101 -12.965931 4 C s 16 -12.181572 1 C py
208 -11.238884 9 N s 160 10.567214 6 C px
353 -9.897706 14 N s 162 -7.788074 6 C pz
132 -6.429182 5 C py 17 5.855242 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085640D-01
MO Center= 8.9D-01, -2.1D-01, 7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.365120 1 C py 353 -17.418101 14 N s
101 17.164996 4 C s 266 -12.161425 11 N s
237 -9.348398 10 C s 160 8.217077 6 C px
72 7.667367 3 C s 295 -7.426987 12 N s
132 7.371763 5 C py 268 7.117130 11 N py
Vector 115 Occ=0.000000D+00 E= 2.096802D-01
MO Center= 1.4D-01, -1.1D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.103330 1 C py 101 9.877427 4 C s
208 -7.590466 9 N s 237 -6.111758 10 C s
74 4.730542 3 C py 132 4.547314 5 C py
160 -4.461229 6 C px 382 -3.435692 16 H s
15 3.398020 1 C px 295 -3.310953 12 N s
Vector 116 Occ=0.000000D+00 E= 2.148720D-01
MO Center= -7.8D-02, -2.3D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.058139 1 C pz 16 -9.543684 1 C py
101 -8.212384 4 C s 295 -6.976585 12 N s
266 6.556363 11 N s 46 -5.897445 2 C pz
162 -5.880034 6 C pz 44 -5.721883 2 C px
353 5.011882 14 N s 209 -3.971018 9 N px
Vector 117 Occ=0.000000D+00 E= 2.191071D-01
MO Center= 3.4D-01, -7.0D-01, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.421263 2 C px 295 9.642464 12 N s
15 -7.039950 1 C px 45 -5.561064 2 C py
188 -5.266996 8 H s 16 5.159376 1 C py
46 -4.968803 2 C pz 131 4.926786 5 C px
159 -4.832176 6 C s 160 4.711826 6 C px
Vector 118 Occ=0.000000D+00 E= 2.245071D-01
MO Center= 4.0D-02, -3.9D-01, -5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.914208 1 C py 101 11.783491 4 C s
44 8.786816 2 C px 266 -7.059365 11 N s
74 6.757611 3 C py 353 6.215563 14 N s
237 -6.103732 10 C s 159 -5.131684 6 C s
208 -5.016183 9 N s 162 4.518694 6 C pz
Vector 119 Occ=0.000000D+00 E= 2.278865D-01
MO Center= -1.2D-01, -2.6D-01, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.423311 1 C py 17 -8.642929 1 C pz
266 -7.958904 11 N s 15 -7.698330 1 C px
101 7.278048 4 C s 46 7.230800 2 C pz
44 5.802234 2 C px 160 5.535208 6 C px
159 -5.327461 6 C s 178 4.945400 7 H s
Vector 120 Occ=0.000000D+00 E= 2.312268D-01
MO Center= -3.4D-01, 5.6D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.951644 14 N s 237 7.871652 10 C s
160 -7.735727 6 C px 17 -6.411080 1 C pz
161 -5.303035 6 C py 162 5.265735 6 C pz
470 -5.144846 20 O s 295 4.809532 12 N s
268 -4.610128 11 N py 240 4.370261 10 C pz
Vector 121 Occ=0.000000D+00 E= 2.395774D-01
MO Center= -2.1D-01, 3.3D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.574179 6 C px 16 -11.652363 1 C py
353 -9.177248 14 N s 15 -9.092555 1 C px
101 -8.981189 4 C s 131 -6.528593 5 C px
43 6.187547 2 C s 161 4.325771 6 C py
44 4.183520 2 C px 132 -3.877219 5 C py
Vector 122 Occ=0.000000D+00 E= 2.429019D-01
MO Center= -6.7D-01, -1.2D+00, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.211072 1 C py 237 -11.298639 10 C s
45 10.411048 2 C py 103 9.001237 4 C py
101 7.873125 4 C s 297 -5.884812 12 N py
74 -5.355094 3 C py 208 -5.205367 9 N s
132 5.034889 5 C py 538 3.976288 23 O s
Vector 123 Occ=0.000000D+00 E= 2.497239D-01
MO Center= -9.1D-01, 2.3D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.026031 1 C px 44 -9.914457 2 C px
101 -8.676999 4 C s 16 -8.498535 1 C py
237 7.215322 10 C s 73 6.095829 3 C px
132 -5.110376 5 C py 266 4.909049 11 N s
296 4.526333 12 N px 161 4.095281 6 C py
Vector 124 Occ=0.000000D+00 E= 2.513128D-01
MO Center= -5.4D-01, -1.1D-03, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.231311 10 C s 17 10.239825 1 C pz
16 -9.557846 1 C py 101 -8.859352 4 C s
162 -8.800052 6 C pz 297 -7.018263 12 N py
295 -6.926036 12 N s 538 6.202419 23 O s
74 -5.741227 3 C py 131 -5.345409 5 C px
Vector 125 Occ=0.000000D+00 E= 2.585219D-01
MO Center= 3.3D-01, -1.1D+00, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.012615 11 N s 16 -15.035998 1 C py
101 -14.494411 4 C s 132 -11.782751 5 C py
17 -8.678571 1 C pz 43 7.633067 2 C s
74 -7.306153 3 C py 237 -6.637503 10 C s
159 6.386938 6 C s 160 6.383952 6 C px
Vector 126 Occ=0.000000D+00 E= 2.604576D-01
MO Center= 1.1D-01, -1.7D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.509066 1 C py 101 21.829738 4 C s
208 -19.966745 9 N s 17 12.593440 1 C pz
160 -12.223712 6 C px 237 -11.891062 10 C s
15 11.558794 1 C px 131 10.928702 5 C px
74 10.010950 3 C py 46 -9.372298 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.625071D-01
MO Center= -2.5D-01, -5.3D-01, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.338465 1 C py 101 13.822500 4 C s
237 -10.805911 10 C s 295 -8.444054 12 N s
266 -8.104063 11 N s 132 6.626822 5 C py
45 6.214110 2 C py 15 -5.230058 1 C px
14 4.581533 1 C s 103 4.581376 4 C py
Vector 128 Occ=0.000000D+00 E= 2.696967D-01
MO Center= -9.0D-02, 3.7D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.810880 10 C s 208 -12.525888 9 N s
266 7.802641 11 N s 44 7.666762 2 C px
295 7.215037 12 N s 15 -6.647452 1 C px
233 5.285293 10 C s 73 -4.241655 3 C px
132 3.940741 5 C py 161 -3.787549 6 C py
Vector 129 Occ=0.000000D+00 E= 2.776891D-01
MO Center= -2.8D-01, 8.8D-02, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.388504 1 C pz 46 -13.809484 2 C pz
162 -12.185000 6 C pz 295 9.327593 12 N s
353 -8.205569 14 N s 266 -7.759925 11 N s
237 -7.331246 10 C s 15 6.806973 1 C px
16 6.597853 1 C py 101 6.603280 4 C s
Vector 130 Occ=0.000000D+00 E= 2.799059D-01
MO Center= 2.8D-02, -9.1D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.870359 9 N s 44 -6.260078 2 C px
16 -5.249465 1 C py 297 4.580571 12 N py
295 -4.544274 12 N s 103 -4.499230 4 C py
104 4.463057 4 C pz 161 -4.385335 6 C py
499 4.404973 21 O s 266 -4.040903 11 N s
Vector 131 Occ=0.000000D+00 E= 2.867516D-01
MO Center= 5.1D-02, 2.9D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.489721 9 N s 16 -16.226280 1 C py
353 15.120192 14 N s 15 -14.844562 1 C px
101 -13.999370 4 C s 161 -10.819542 6 C py
131 -7.850585 5 C px 355 7.288397 14 N py
160 7.122114 6 C px 233 -6.691509 10 C s
Vector 132 Occ=0.000000D+00 E= 2.905617D-01
MO Center= 3.1D-01, -4.6D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.231456 14 N s 161 -7.917223 6 C py
73 7.031205 3 C px 355 6.865642 14 N py
441 -6.666919 19 O s 14 -6.384182 1 C s
162 5.891018 6 C pz 237 5.689273 10 C s
72 -5.638335 3 C s 268 -5.279481 11 N py
Vector 133 Occ=0.000000D+00 E= 2.927392D-01
MO Center= 1.5D-01, -3.5D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.095589 14 N s 73 -6.285583 3 C px
16 6.095780 1 C py 15 -5.782694 1 C px
208 -5.788010 9 N s 155 -4.958851 6 C s
295 -4.863071 12 N s 101 4.542190 4 C s
354 -4.079880 14 N px 178 -3.538629 7 H s
Vector 134 Occ=0.000000D+00 E= 2.949842D-01
MO Center= -2.6D-01, -1.4D+00, -8.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.588243 5 C px 73 10.449663 3 C px
266 8.629625 11 N s 102 -8.463357 4 C px
188 -7.842104 8 H s 160 -7.386741 6 C px
44 -5.763795 2 C px 132 -5.434111 5 C py
208 -5.426585 9 N s 15 4.879233 1 C px
Vector 135 Occ=0.000000D+00 E= 2.979179D-01
MO Center= -1.1D+00, -8.2D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.518677 1 C py 101 15.704567 4 C s
208 -14.000395 9 N s 15 12.273410 1 C px
295 11.880508 12 N s 160 -10.581556 6 C px
43 -8.947743 2 C s 237 -6.604808 10 C s
131 6.358303 5 C px 266 -6.361533 11 N s
Vector 136 Occ=0.000000D+00 E= 3.022081D-01
MO Center= 4.8D-01, -5.8D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.190112 1 C px 353 -6.961607 14 N s
160 -5.628000 6 C px 44 -5.208207 2 C px
355 4.984481 14 N py 412 4.693519 18 O s
46 3.681292 2 C pz 298 -3.654376 12 N pz
354 3.654224 14 N px 10 -3.462615 1 C s
Vector 137 Occ=0.000000D+00 E= 3.123226D-01
MO Center= 8.9D-01, 6.2D-01, -8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.023383 9 N s 266 -11.505935 11 N s
353 6.898595 14 N s 237 -5.853260 10 C s
269 4.646139 11 N pz 412 -3.683089 18 O s
268 3.661236 11 N py 101 3.228033 4 C s
296 -3.123986 12 N px 267 2.986121 11 N px
Vector 138 Occ=0.000000D+00 E= 3.143338D-01
MO Center= -5.5D-01, 9.8D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.572514 9 N s 266 -12.029094 11 N s
295 9.268914 12 N s 237 -6.722422 10 C s
209 5.173747 9 N px 46 5.121120 2 C pz
211 4.920133 9 N pz 16 -4.862574 1 C py
39 -4.877384 2 C s 268 4.680923 11 N py
Vector 139 Occ=0.000000D+00 E= 3.151539D-01
MO Center= -4.1D-01, -4.4D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.561457 1 C py 101 12.544748 4 C s
160 -10.839325 6 C px 15 10.170490 1 C px
43 -9.875521 2 C s 295 9.428870 12 N s
296 9.265135 12 N px 208 -8.851262 9 N s
74 8.217494 3 C py 353 7.525127 14 N s
Vector 140 Occ=0.000000D+00 E= 3.182452D-01
MO Center= 4.9D-01, -4.0D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.439706 11 N s 210 -7.719958 9 N py
101 -6.815184 4 C s 354 6.490949 14 N px
161 -6.323274 6 C py 295 -6.088765 12 N s
324 5.631541 13 O s 16 -5.592193 1 C py
45 5.607298 2 C py 73 -4.822536 3 C px
Vector 141 Occ=0.000000D+00 E= 3.219455D-01
MO Center= 1.3D-01, 3.0D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.444988 9 N s 266 -12.003784 11 N s
44 9.399144 2 C px 17 -8.857988 1 C pz
15 -8.767419 1 C px 269 7.026349 11 N pz
45 -6.785121 2 C py 161 -6.726849 6 C py
160 6.158334 6 C px 237 6.153306 10 C s
Vector 142 Occ=0.000000D+00 E= 3.257863D-01
MO Center= 3.9D-01, 8.0D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.770560 11 N s 208 -18.081986 9 N s
211 -12.455306 9 N pz 101 -11.152895 4 C s
161 -10.463095 6 C py 268 -8.664139 11 N py
269 -8.511629 11 N pz 103 -6.698592 4 C py
210 -5.710450 9 N py 14 -5.588306 1 C s
Vector 143 Occ=0.000000D+00 E= 3.319305D-01
MO Center= 1.1D-01, 1.4D+00, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.187060 11 N s 237 -8.141246 10 C s
295 7.483060 12 N s 101 -6.854118 4 C s
211 -6.554172 9 N pz 16 -5.495807 1 C py
160 5.141352 6 C px 131 -4.745380 5 C px
240 -3.887243 10 C pz 132 -3.715742 5 C py
Vector 144 Occ=0.000000D+00 E= 3.356690D-01
MO Center= -5.3D-01, 1.4D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.666608 9 N py 237 -12.995402 10 C s
101 11.590127 4 C s 266 -10.854435 11 N s
353 8.627209 14 N s 160 -8.344501 6 C px
45 7.979996 2 C py 10 7.735777 1 C s
44 7.520274 2 C px 16 7.263335 1 C py
Vector 145 Occ=0.000000D+00 E= 3.396204D-01
MO Center= -4.9D-01, -7.7D-01, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.076238 3 C py 266 6.284546 11 N s
15 5.150953 1 C px 295 -4.917118 12 N s
160 -4.667472 6 C px 355 -4.441859 14 N py
353 -4.375605 14 N s 441 4.346810 19 O s
162 -4.274855 6 C pz 45 -3.875283 2 C py
Vector 146 Occ=0.000000D+00 E= 3.470606D-01
MO Center= 8.0D-01, -2.2D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 41.508266 11 N s 101 -31.408623 4 C s
16 -29.760063 1 C py 160 15.235986 6 C px
211 -10.796777 9 N pz 14 -10.472430 1 C s
43 9.569012 2 C s 132 -8.036765 5 C py
159 7.798078 6 C s 297 7.730366 12 N py
Vector 147 Occ=0.000000D+00 E= 3.485192D-01
MO Center= -1.6D-01, -2.3D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.838388 1 C py 101 15.864390 4 C s
237 -14.962351 10 C s 266 -9.127050 11 N s
353 8.999549 14 N s 44 8.864425 2 C px
15 -8.644944 1 C px 159 -7.298445 6 C s
208 -7.054144 9 N s 103 6.424631 4 C py
Vector 148 Occ=0.000000D+00 E= 3.556482D-01
MO Center= 6.4D-01, -4.3D-01, 9.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.188447 1 C py 160 -14.096414 6 C px
208 -8.515750 9 N s 101 7.851570 4 C s
43 -6.339954 2 C s 103 5.996793 4 C py
324 5.506565 13 O s 15 5.461628 1 C px
131 5.384457 5 C px 353 5.373680 14 N s
Vector 149 Occ=0.000000D+00 E= 3.612552D-01
MO Center= -1.1D+00, -2.4D-03, -9.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.317243 2 C px 16 15.465703 1 C py
266 15.421288 11 N s 208 -11.994900 9 N s
353 11.079020 14 N s 45 -11.014132 2 C py
15 -10.814543 1 C px 159 -10.034394 6 C s
74 6.860082 3 C py 161 -6.040119 6 C py
Vector 150 Occ=0.000000D+00 E= 3.630788D-01
MO Center= 2.7D-01, 7.7D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.694401 11 N s 208 -20.627890 9 N s
211 -13.989371 9 N pz 295 11.507774 12 N s
101 -9.908879 4 C s 160 -9.101640 6 C px
45 -9.001951 2 C py 268 -9.012597 11 N py
353 8.064186 14 N s 14 -7.216259 1 C s
Vector 151 Occ=0.000000D+00 E= 3.689166D-01
MO Center= 1.8D-01, 2.5D-01, -9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.801531 1 C py 101 11.703607 4 C s
237 -11.761572 10 C s 208 -9.964953 9 N s
45 8.193136 2 C py 160 -8.193543 6 C px
103 6.027763 4 C py 353 6.014766 14 N s
412 -5.598520 18 O s 210 -5.301401 9 N py
Vector 152 Occ=0.000000D+00 E= 3.712889D-01
MO Center= 5.8D-03, 2.9D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.080922 4 C py 266 -12.885953 11 N s
16 12.524330 1 C py 297 -10.963486 12 N py
161 10.519863 6 C py 538 9.344004 23 O s
101 8.974649 4 C s 295 -8.984226 12 N s
45 6.313123 2 C py 74 -5.540354 3 C py
Vector 153 Occ=0.000000D+00 E= 3.781634D-01
MO Center= -2.5D-01, -4.0D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.828450 1 C py 295 -12.770053 12 N s
45 11.951351 2 C py 103 11.909592 4 C py
208 -8.500971 9 N s 101 7.689802 4 C s
74 -7.296814 3 C py 268 6.402483 11 N py
355 -6.342112 14 N py 44 -6.248130 2 C px
Vector 154 Occ=0.000000D+00 E= 3.836785D-01
MO Center= 1.3D-01, 9.0D-01, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 32.480773 1 C py 101 32.435539 4 C s
266 -27.260542 11 N s 208 -25.743160 9 N s
103 14.089061 4 C py 45 12.378809 2 C py
237 -11.913164 10 C s 72 11.166095 3 C s
14 10.751056 1 C s 353 -10.253775 14 N s
Vector 155 Occ=0.000000D+00 E= 3.888850D-01
MO Center= 1.0D-01, 7.6D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 49.157051 11 N s 101 -36.365154 4 C s
16 -30.550122 1 C py 208 -18.311096 9 N s
237 18.000371 10 C s 211 -17.546505 9 N pz
268 -13.612584 11 N py 132 -13.160044 5 C py
44 -12.519401 2 C px 14 -11.923212 1 C s
Vector 156 Occ=0.000000D+00 E= 3.938036D-01
MO Center= -7.7D-01, -1.9D-02, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.853574 1 C py 101 27.085231 4 C s
295 24.865129 12 N s 160 -19.138559 6 C px
43 -13.869084 2 C s 266 -12.778551 11 N s
567 -11.521940 24 O s 353 11.341212 14 N s
15 10.732478 1 C px 208 -10.506861 9 N s
Vector 157 Occ=0.000000D+00 E= 4.013234D-01
MO Center= 5.1D-01, 5.0D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.918961 1 C py 208 -20.372104 9 N s
353 -15.817322 14 N s 101 14.794480 4 C s
470 -10.273655 20 O s 160 -9.297948 6 C px
15 8.663211 1 C px 17 7.863149 1 C pz
131 7.413480 5 C px 268 -7.434521 11 N py
Vector 158 Occ=0.000000D+00 E= 4.105279D-01
MO Center= 6.2D-01, 7.5D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.535929 9 N s 353 -25.983082 14 N s
16 -19.196732 1 C py 101 -12.959908 4 C s
160 11.966787 6 C px 266 -11.032743 11 N s
441 10.968069 19 O s 17 -9.855600 1 C pz
44 -8.980089 2 C px 267 8.989753 11 N px
Vector 159 Occ=0.000000D+00 E= 4.144032D-01
MO Center= -7.9D-01, 6.0D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.384821 12 N s 44 18.208408 2 C px
15 -16.374401 1 C px 160 14.725597 6 C px
208 13.376420 9 N s 237 11.672472 10 C s
296 -11.588447 12 N px 567 -10.828706 24 O s
45 -10.343539 2 C py 101 -10.139963 4 C s
Vector 160 Occ=0.000000D+00 E= 4.173319D-01
MO Center= 7.1D-01, 2.2D-01, -9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.705131 14 N s 208 21.835135 9 N s
16 -14.803361 1 C py 266 -12.548526 11 N s
412 -9.952347 18 O s 237 9.842123 10 C s
101 -9.686305 4 C s 269 8.312588 11 N pz
441 -8.229181 19 O s 160 -7.900705 6 C px
Vector 161 Occ=0.000000D+00 E= 4.276001D-01
MO Center= -3.7D-01, 2.0D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.566717 11 N s 101 -14.954255 4 C s
16 -13.686033 1 C py 211 -12.110256 9 N pz
295 11.618087 12 N s 353 -11.304092 14 N s
160 10.888736 6 C px 210 9.455437 9 N py
567 -9.399487 24 O s 17 8.210960 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.381457D-01
MO Center= -4.0D-01, 3.2D-02, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.003033 11 N s 160 -10.638134 6 C px
15 9.233326 1 C px 44 -9.191296 2 C px
237 -8.372983 10 C s 17 -7.483451 1 C pz
162 7.026225 6 C pz 68 5.455925 3 C s
356 -5.299601 14 N pz 46 5.019981 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.446073D-01
MO Center= 5.9D-02, -4.3D-02, -8.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.122544 1 C py 101 12.672934 4 C s
470 -10.704187 20 O s 266 -10.073502 11 N s
499 8.604708 21 O s 160 -8.358208 6 C px
74 8.224040 3 C py 39 -7.157062 2 C s
155 -7.181544 6 C s 132 6.211377 5 C py
Vector 164 Occ=0.000000D+00 E= 4.481147D-01
MO Center= -3.6D-02, 2.8D-02, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.067440 11 N s 470 -14.827373 20 O s
101 -14.110640 4 C s 44 -14.020771 2 C px
74 -9.748883 3 C py 46 9.240544 2 C pz
17 -9.157232 1 C pz 160 -9.123667 6 C px
16 -8.503957 1 C py 15 7.938087 1 C px
Vector 165 Occ=0.000000D+00 E= 4.592432D-01
MO Center= -6.3D-02, -4.6D-01, 6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.959474 1 C py 101 14.032891 4 C s
208 -13.151952 9 N s 441 10.439450 19 O s
237 -5.978881 10 C s 355 -5.843654 14 N py
324 -5.372428 13 O s 72 5.100920 3 C s
538 -5.014319 23 O s 353 -4.281834 14 N s
Vector 166 Occ=0.000000D+00 E= 4.650642D-01
MO Center= -1.7D-01, -6.8D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.820594 12 N s 266 11.290997 11 N s
538 -10.240235 23 O s 353 9.894856 14 N s
441 -9.511673 19 O s 237 -9.058004 10 C s
10 -8.199676 1 C s 68 -8.207684 3 C s
499 -8.184869 21 O s 44 7.278688 2 C px
Vector 167 Occ=0.000000D+00 E= 4.671720D-01
MO Center= -9.6D-01, -2.3D-01, 5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 14.417045 23 O s 208 -10.196394 9 N s
295 -10.104536 12 N s 567 -9.259502 24 O s
160 -8.967965 6 C px 297 -7.349425 12 N py
298 -7.034310 12 N pz 45 6.930187 2 C py
16 6.767296 1 C py 15 6.314746 1 C px
Vector 168 Occ=0.000000D+00 E= 4.761727D-01
MO Center= 6.4D-02, 3.6D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.798592 9 N py 538 11.241926 23 O s
353 10.923657 14 N s 160 -9.091721 6 C px
268 -8.715546 11 N py 16 8.569249 1 C py
101 8.188386 4 C s 295 -7.805511 12 N s
441 -7.836287 19 O s 211 -7.252548 9 N pz
Vector 169 Occ=0.000000D+00 E= 4.782366D-01
MO Center= -6.7D-02, -5.1D-01, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 15.220746 19 O s 295 11.566882 12 N s
567 -11.359349 24 O s 412 -9.634016 18 O s
44 9.565806 2 C px 68 -8.526315 3 C s
355 -7.792145 14 N py 266 7.513558 11 N s
297 -7.450034 12 N py 538 6.669503 23 O s
Vector 170 Occ=0.000000D+00 E= 4.833590D-01
MO Center= 2.4D-01, -4.3D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.697211 11 N s 412 -15.601268 18 O s
160 -13.647798 6 C px 353 12.013363 14 N s
567 11.380390 24 O s 208 -11.259492 9 N s
101 -10.822759 4 C s 15 10.749265 1 C px
44 -9.611661 2 C px 538 -9.445255 23 O s
Vector 171 Occ=0.000000D+00 E= 4.939097D-01
MO Center= -5.4D-01, 2.6D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.565129 1 C py 266 -21.557643 11 N s
101 20.730077 4 C s 499 15.160942 21 O s
268 -11.154322 11 N py 538 -10.511395 23 O s
567 10.403382 24 O s 470 -9.812662 20 O s
210 9.208086 9 N py 237 -8.908496 10 C s
Vector 172 Occ=0.000000D+00 E= 5.013364D-01
MO Center= -2.7D-01, 5.5D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 12.701615 21 O s 567 -11.251936 24 O s
470 -9.746547 20 O s 16 9.176521 1 C py
101 8.958827 4 C s 237 -8.622276 10 C s
266 -8.511318 11 N s 295 7.143203 12 N s
10 -6.915761 1 C s 44 6.862547 2 C px
center of mass
--------------
x = -0.06182449 y = -0.02889653 z = 0.03112299
moments of inertia (a.u.)
------------------
4066.921404964379 -151.566884784778 563.761942585363
-151.566884784778 3680.456031233386 -531.698148095647
563.761942585363 -531.698148095647 6152.931583707198
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.212670 4.756609 4.756609 -9.725889
1 0 1 0 -2.199009 1.639251 1.639251 -5.477510
1 0 0 1 -1.568126 -0.333457 -0.333457 -0.901211
2 2 0 0 -88.930176 -775.481913 -775.481913 1462.033650
2 1 1 0 -5.120506 -36.728666 -36.728666 68.336826
2 1 0 1 0.812522 141.921447 141.921447 -283.030371
2 0 2 0 -67.733730 -900.583467 -900.583467 1733.433204
2 0 1 1 -3.839575 -129.454954 -129.454954 255.070333
2 0 0 2 -79.383516 -245.774568 -245.774568 412.165619
Line search:
step= 1.00 grad=-4.5D-06 hess= 1.3D-06 energy= -1015.931782 mode=accept
new step= 1.00 predicted energy= -1015.931782
--------
Step 31
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07441816 0.06473302 -0.17528970
2 C 6.0000 -1.27677375 -0.59536343 0.12008612
3 C 6.0000 -1.41868559 -1.96820181 0.04984727
4 C 6.0000 -0.32071651 -2.75398504 -0.28625249
5 C 6.0000 0.89319219 -2.14493423 -0.58514127
6 C 6.0000 0.98538675 -0.76481718 -0.55305884
7 H 1.0000 -2.37180763 -2.42504307 0.26397244
8 H 1.0000 1.76918781 -2.72268545 -0.84304937
9 N 7.0000 0.07780630 1.46769341 -0.10444388
10 C 6.0000 -0.41381794 2.39228455 -1.11909866
11 N 7.0000 0.48485250 1.99323348 1.10903901
12 N 7.0000 -2.48500080 0.16092547 0.52872530
13 O 8.0000 -0.50233102 -4.09498531 -0.31133199
14 N 7.0000 2.29102434 -0.19214998 -0.94938004
15 H 1.0000 -1.32546353 2.88914729 -0.79011794
16 H 1.0000 -0.60574430 1.81101296 -2.01609080
17 H 1.0000 0.34843513 3.13512716 -1.33642230
18 O 8.0000 3.28851228 -0.79903675 -0.59011150
19 O 8.0000 2.27925671 0.81742096 -1.63621129
20 O 8.0000 0.84520816 1.19083884 1.96222933
21 O 8.0000 0.46824692 3.20841024 1.20538596
22 H 1.0000 0.31752149 -4.54930021 -0.53111115
23 O 8.0000 -2.32941882 1.18400557 1.17498349
24 O 8.0000 -3.56255256 -0.30953413 0.19277869
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3024571293
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.7258889944 -5.4775104752 -0.9012110761
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931781828327
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.140630 0.122328 -0.331250 0.000134 0.000045 0.000186
2 C -2.412753 -1.125074 0.226930 -0.000085 -0.000037 -0.000213
3 C -2.680927 -3.719362 0.094198 0.000052 -0.000029 0.000181
4 C -0.606066 -5.204277 -0.540939 -0.000019 -0.000029 -0.000061
5 C 1.687888 -4.053338 -1.105757 -0.000091 0.000020 -0.000098
6 C 1.862111 -1.445295 -1.045130 -0.000008 -0.000051 -0.000139
7 H -4.482067 -4.582667 0.498836 0.000030 0.000020 0.000020
8 H 3.343280 -5.145129 -1.593132 0.000041 0.000002 0.000101
9 N 0.147033 2.773538 -0.197370 -0.000171 -0.000126 -0.000021
10 C -0.782003 4.520762 -2.114790 0.000185 0.000120 0.000054
11 N 0.916238 3.766665 2.095780 0.000040 0.000152 -0.000012
12 N -4.695971 0.304105 0.999146 -0.000166 -0.000183 -0.000069
13 O -0.949268 -7.738400 -0.588332 0.000018 0.000017 -0.000018
14 N 4.329408 -0.363111 -1.794068 -0.000070 0.000091 0.000003
15 H -2.504763 5.459697 -1.493106 -0.000056 -0.000058 -0.000050
16 H -1.144691 3.422318 -3.809859 -0.000087 -0.000001 0.000024
17 H 0.658447 5.924531 -2.525472 0.000012 -0.000009 -0.000020
18 O 6.214387 -1.509961 -1.115149 0.000085 -0.000039 -0.000011
19 O 4.307171 1.544702 -3.091991 0.000010 -0.000024 0.000030
20 O 1.597212 2.250359 3.708076 0.000035 -0.000034 0.000031
21 O 0.884858 6.063016 2.277849 -0.000010 -0.000045 -0.000005
22 H 0.600029 -8.596931 -1.003655 -0.000019 0.000019 0.000017
23 O -4.401963 2.237446 2.220397 0.000006 0.000101 0.000095
24 O -6.732248 -0.584935 0.364299 0.000132 0.000075 -0.000026
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.41 |
----------------------------------------
| WALL | 0.04 | 64.71 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 31 -1015.93178183 -3.2D-06 0.00014 0.00003 0.00596 0.02040 10602.6
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40308 0.00005
2 Stretch 1 6 1.39787 0.00002
3 Stretch 1 9 1.41297 0.00000
4 Stretch 2 3 1.38194 -0.00002
5 Stretch 2 12 1.48283 0.00002
6 Stretch 3 4 1.39139 -0.00002
7 Stretch 3 7 1.07842 -0.00003
8 Stretch 4 5 1.39063 0.00000
9 Stretch 4 13 1.35347 -0.00004
10 Stretch 5 6 1.38356 -0.00001
11 Stretch 5 8 1.08059 0.00001
12 Stretch 6 14 1.47977 0.00002
13 Stretch 9 10 1.45811 0.00001
14 Stretch 9 11 1.38363 0.00006
15 Stretch 10 15 1.08913 0.00000
16 Stretch 10 16 1.08596 0.00000
17 Stretch 10 17 1.08631 0.00001
18 Stretch 11 20 1.22541 0.00005
19 Stretch 11 21 1.21910 -0.00005
20 Stretch 12 23 1.22006 0.00014
21 Stretch 12 24 1.22283 -0.00014
22 Stretch 13 22 0.96274 -0.00003
23 Stretch 14 18 1.22162 0.00009
24 Stretch 14 19 1.22111 -0.00004
25 Bend 1 2 3 123.00168 0.00000
26 Bend 1 2 12 121.08513 0.00002
27 Bend 1 6 5 123.20970 -0.00001
28 Bend 1 6 14 120.77450 -0.00001
29 Bend 1 9 10 123.94485 0.00001
30 Bend 1 9 11 116.92379 0.00004
31 Bend 2 1 6 115.30240 -0.00002
32 Bend 2 1 9 123.29123 0.00002
33 Bend 2 3 4 119.49001 0.00001
34 Bend 2 3 7 120.09909 -0.00001
35 Bend 2 12 23 118.01843 0.00001
36 Bend 2 12 24 116.49218 -0.00002
37 Bend 3 2 12 115.91304 -0.00002
38 Bend 3 4 5 119.56524 0.00001
39 Bend 3 4 13 117.26666 -0.00001
40 Bend 4 3 7 120.40811 0.00000
41 Bend 4 5 6 119.34451 0.00002
42 Bend 4 5 8 121.65322 0.00000
43 Bend 4 13 22 110.94741 -0.00001
44 Bend 5 4 13 123.16692 0.00000
45 Bend 5 6 14 116.01573 0.00002
46 Bend 6 1 9 121.40633 0.00000
47 Bend 6 5 8 119.00227 -0.00002
48 Bend 6 14 18 116.70657 0.00002
49 Bend 6 14 19 117.52252 0.00000
50 Bend 9 10 15 111.18048 0.00001
51 Bend 9 10 16 107.15515 0.00000
52 Bend 9 10 17 109.64796 0.00001
53 Bend 9 11 20 116.64324 0.00000
54 Bend 9 11 21 116.35364 0.00000
55 Bend 10 9 11 117.94601 -0.00004
56 Bend 15 10 16 110.22766 -0.00004
57 Bend 15 10 17 109.62187 0.00002
58 Bend 16 10 17 108.95287 0.00001
59 Bend 18 14 19 125.73309 -0.00001
60 Bend 20 11 21 126.98950 0.00000
61 Bend 23 12 24 125.48624 0.00000
62 Torsion 1 2 3 4 2.09921 -0.00003
63 Torsion 1 2 3 7 -178.50553 -0.00002
64 Torsion 1 2 12 23 -32.89503 -0.00001
65 Torsion 1 2 12 24 147.71566 -0.00003
66 Torsion 1 6 5 4 2.88224 0.00000
67 Torsion 1 6 5 8 -177.14355 0.00003
68 Torsion 1 6 14 18 141.95338 0.00001
69 Torsion 1 6 14 19 -40.15382 0.00000
70 Torsion 1 9 10 15 103.16566 -0.00001
71 Torsion 1 9 10 16 -17.34367 0.00004
72 Torsion 1 9 10 17 -135.45200 0.00002
73 Torsion 1 9 11 20 9.22839 0.00000
74 Torsion 1 9 11 21 -172.01882 0.00000
75 Torsion 2 1 6 5 -2.64745 -0.00002
76 Torsion 2 1 6 14 177.25670 0.00000
77 Torsion 2 1 9 10 -77.45529 0.00002
78 Torsion 2 1 9 11 89.81718 0.00004
79 Torsion 2 3 4 5 -1.88987 0.00001
80 Torsion 2 3 4 13 178.49162 0.00000
81 Torsion 3 2 1 6 0.12412 0.00003
82 Torsion 3 2 1 9 -179.94635 0.00001
83 Torsion 3 2 12 23 147.24192 -0.00002
84 Torsion 3 2 12 24 -32.14739 -0.00004
85 Torsion 3 4 5 6 -0.49638 0.00000
86 Torsion 3 4 5 8 179.53012 -0.00003
87 Torsion 3 4 13 22 -178.52893 0.00001
88 Torsion 4 3 2 12 -178.04064 -0.00002
89 Torsion 4 5 6 14 -177.02611 -0.00001
90 Torsion 5 4 3 7 178.71678 0.00000
91 Torsion 5 4 13 22 1.86747 0.00000
92 Torsion 5 6 1 9 177.42156 0.00001
93 Torsion 5 6 14 18 -38.13585 0.00002
94 Torsion 5 6 14 19 139.75695 0.00001
95 Torsion 6 1 2 12 -179.72900 0.00002
96 Torsion 6 1 9 10 102.47007 0.00000
97 Torsion 6 1 9 11 -90.25746 0.00001
98 Torsion 6 5 4 13 179.09852 0.00001
99 Torsion 7 3 2 12 1.35462 -0.00001
100 Torsion 7 3 4 13 -0.90174 -0.00001
101 Torsion 8 5 4 13 -0.87498 -0.00002
102 Torsion 8 5 6 14 2.94809 0.00002
103 Torsion 9 1 2 12 0.20054 0.00000
104 Torsion 9 1 6 14 -2.67429 0.00002
105 Torsion 10 9 11 20 177.28801 0.00002
106 Torsion 10 9 11 21 -3.95920 0.00001
107 Torsion 11 9 10 15 -63.98637 -0.00003
108 Torsion 11 9 10 16 175.50430 0.00001
109 Torsion 11 9 10 17 57.39598 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.30524E-07
Largest S eigenvalue : 6.03301E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.31D-07 5.33D-07 5.43D-07 2.08D-06 4.18D-06 6.03D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 10233.4
Time prior to 1st pass: 10233.5
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9316884292 -2.44D+03 8.15D-05 6.22D-04 10258.6
d= 0,ls=0.0,diis 2 -1015.9317815271 -9.31D-05 1.30D-05 1.18D-05 10280.2
d= 0,ls=0.0,diis 3 -1015.9317790546 2.47D-06 8.74D-06 4.49D-05 10301.8
d= 0,ls=0.0,diis 4 -1015.9317828915 -3.84D-06 2.56D-06 3.50D-06 10323.6
d= 0,ls=0.0,diis 5 -1015.9317832038 -3.12D-07 9.11D-07 3.02D-07 10345.3
Total DFT energy = -1015.931783203840
One electron energy = -4216.872144423143
Coulomb energy = 1904.452830676398
Exchange-Corr. energy = -127.865898058094
Nuclear repulsion energy = 1424.353428600999
Numeric. integr. density = 131.999970524454
Total iterative time = 111.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023629D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452891 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273971D+00
MO Center= 2.1D+00, -3.5D-02, -8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.370493 14 N s 404 0.252189 18 O s
433 0.253075 19 O s 349 0.165144 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273259D+00
MO Center= -2.2D+00, 2.8D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.370563 12 N s 530 0.254680 23 O s
559 0.250435 24 O s 291 0.161302 12 N s
534 0.150164 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262482D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400632 11 N s 491 0.250268 21 O s
462 0.239478 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130032D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505039 13 O s 320 0.349307 13 O s
312 -0.171466 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101560D+00
MO Center= 2.5D+00, -6.3D-02, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.353549 18 O s 433 -0.353353 19 O s
408 0.242896 18 O s 437 -0.242637 19 O s
347 -0.156899 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100519D+00
MO Center= -2.7D+00, 3.2D-01, 5.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.354176 24 O s 530 -0.351014 23 O s
534 -0.246755 23 O s 563 0.245807 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080824D+00
MO Center= 5.8D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350613 21 O s 462 -0.347409 20 O s
466 -0.256654 20 O s 495 0.253760 21 O s
260 0.202929 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015814D+00
MO Center= 9.6D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401740 9 N s 204 0.243767 9 N s
6 0.179154 1 C s
Vector 27 Occ=2.000000D+00 E=-9.414986D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220374 6 C s 35 0.213964 2 C s
122 0.184670 5 C s 64 0.180078 3 C s
200 -0.155992 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768444D-01
MO Center= -1.6D-01, -7.4D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262432 2 C s 151 -0.256363 6 C s
353 0.165074 14 N s 64 0.163835 3 C s
295 -0.162243 12 N s 122 -0.156941 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349094D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278830 4 C s 6 -0.179643 1 C s
64 0.171369 3 C s 122 0.171421 5 C s
Vector 30 Occ=2.000000D+00 E=-7.737214D-01
MO Center= 1.3D-03, 1.0D+00, -4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.195211 11 N s 229 -0.193382 10 C s
6 -0.176744 1 C s
Vector 31 Occ=2.000000D+00 E=-7.704391D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.312613 10 C s 6 -0.189222 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563366D-01
MO Center= 4.1D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280835 5 C s 64 -0.261060 3 C s
345 -0.160814 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990423D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217940 4 C s 318 0.157486 13 O py
Vector 34 Occ=2.000000D+00 E=-6.492281D-01
MO Center= -2.3D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.143807 1 C py 287 0.144305 12 N s
151 0.137134 6 C s
Vector 35 Occ=2.000000D+00 E=-6.391606D-01
MO Center= 1.9D-01, -2.7D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219221 14 N s 408 -0.170822 18 O s
404 -0.166432 18 O s 437 -0.165222 19 O s
433 -0.160291 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186743D-01
MO Center= 5.8D-02, -9.4D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154899 19 O s
Vector 37 Occ=2.000000D+00 E=-5.975365D-01
MO Center= -3.7D-01, -3.6D-01, -7.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.219847 9 N s 534 -0.173173 23 O s
266 -0.155584 11 N s 530 -0.151099 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867562D-01
MO Center= 5.8D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.302946 9 N s 466 -0.258406 20 O s
462 -0.238477 20 O s 258 0.233769 11 N s
495 -0.228479 21 O s 491 -0.205010 21 O s
266 -0.191932 11 N s 262 0.155215 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802474D-01
MO Center= 3.7D-02, -1.0D-02, -5.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.202088 9 N s 353 0.162309 14 N s
290 0.153215 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731520D-01
MO Center= -7.0D-01, -3.2D-01, 3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.199331 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.668213D-01
MO Center= 1.3D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.270771 11 N px 255 0.178532 11 N px
263 0.165076 11 N px
Vector 42 Occ=2.000000D+00 E=-5.636597D-01
MO Center= 1.7D+00, -1.3D-01, -7.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241649 14 N pz 435 0.167517 19 O py
437 0.162510 19 O s 408 -0.160816 18 O s
344 0.159028 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583373D-01
MO Center= -1.9D+00, -6.8D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238056 24 O s 559 0.200586 24 O s
288 0.179188 12 N px 560 -0.171612 24 O px
Vector 44 Occ=2.000000D+00 E=-5.548170D-01
MO Center= -6.0D-02, 1.6D+00, 2.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178114 21 O s
Vector 45 Occ=2.000000D+00 E=-5.491970D-01
MO Center= 9.8D-01, -8.7D-02, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202811 14 N py 437 -0.190425 19 O s
408 0.164109 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311315D-01
MO Center= 6.3D-02, -3.7D-01, 6.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.160775 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159373D-01
MO Center= -2.4D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.169826 20 O s 495 -0.166356 21 O s
260 0.156656 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870507D-01
MO Center= -5.8D-01, -3.8D-01, -6.8D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.156350 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804941D-01
MO Center= -3.2D-01, -2.5D+00, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.232012 13 O pz 101 -0.216312 4 C s
16 -0.207874 1 C py 323 0.201662 13 O pz
96 0.200447 4 C pz 266 0.187818 11 N s
315 0.158074 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.721596D-01
MO Center= -6.3D-02, -8.7D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.138672 10 C px 65 0.135149 3 C px
186 0.129212 8 H s
Vector 51 Occ=2.000000D+00 E=-4.577476D-01
MO Center= -3.7D-01, 1.1D+00, -7.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.191257 10 C px 370 -0.169167 15 H s
Vector 52 Occ=2.000000D+00 E=-4.442159D-01
MO Center= -2.3D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222877 10 C py 380 -0.206034 16 H s
266 0.175312 11 N s 390 0.170321 17 H s
227 0.159649 10 C py 235 0.151455 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360454D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255608 13 O px 320 -0.221083 13 O s
321 0.200736 13 O px 313 0.179105 13 O px
94 -0.169329 4 C px 98 -0.161624 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148594D-01
MO Center= -2.0D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.257322 11 N s 319 -0.224952 13 O pz
101 -0.208220 4 C s 323 -0.200373 13 O pz
16 -0.187695 1 C py 9 0.160127 1 C pz
154 0.154930 6 C pz 315 -0.153618 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612304D-01
MO Center= -2.2D-02, -6.2D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.191654 18 O py 561 0.179577 24 O py
410 0.173810 18 O py 565 0.163615 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568737D-01
MO Center= 2.2D+00, 1.8D-01, -9.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.312323 1 C py 436 0.245735 19 O pz
101 0.235714 4 C s 440 0.227204 19 O pz
407 -0.219352 18 O pz 160 -0.211702 6 C px
411 -0.195087 18 O pz 155 -0.171377 6 C s
432 0.169603 19 O pz 406 -0.154927 18 O py
Vector 57 Occ=2.000000D+00 E=-3.557024D-01
MO Center= -2.0D+00, 5.3D-01, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.224534 23 O pz 531 -0.216066 23 O px
537 0.208996 23 O pz 535 -0.202748 23 O px
529 0.155663 23 O pz 562 -0.153495 24 O pz
527 -0.151525 23 O px
Vector 58 Occ=2.000000D+00 E=-3.528195D-01
MO Center= -1.3D+00, 3.8D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.217340 12 N s 44 0.206026 2 C px
562 0.199381 24 O pz 16 0.194023 1 C py
566 0.184623 24 O pz 434 0.179598 19 O px
45 -0.169580 2 C py 438 0.166415 19 O px
353 0.159781 14 N s 101 0.154960 4 C s
Vector 59 Occ=2.000000D+00 E=-3.500959D-01
MO Center= 8.5D-01, 2.3D-01, -5.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.225672 19 O px 438 0.210485 19 O px
160 -0.170433 6 C px 430 0.158060 19 O px
407 -0.153369 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.445865D-01
MO Center= 4.8D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.406627 9 N s 494 0.279710 21 O pz
498 0.254352 21 O pz 16 -0.228040 1 C py
465 0.209859 20 O pz 490 0.196121 21 O pz
101 -0.191108 4 C s 469 0.181329 20 O pz
461 0.150476 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362298D-01
MO Center= -3.2D-01, -5.9D-02, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.213599 24 O py 565 0.192967 24 O py
406 -0.178223 18 O py 531 0.174112 23 O px
535 0.162774 23 O px 410 -0.158265 18 O py
434 0.153095 19 O px
Vector 62 Occ=2.000000D+00 E=-3.280014D-01
MO Center= 4.2D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.283450 20 O px 492 0.283588 21 O px
467 -0.257315 20 O px 496 0.256644 21 O px
459 -0.195100 20 O px 488 0.195129 21 O px
101 0.169677 4 C s 208 -0.165314 9 N s
16 0.156461 1 C py
Vector 63 Occ=2.000000D+00 E=-3.200802D-01
MO Center= -1.7D-02, -6.4D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.164532 11 N s 434 -0.156339 19 O px
38 -0.154139 2 C pz 125 0.151604 5 C pz
208 -0.150358 9 N s 438 -0.150425 19 O px
Vector 64 Occ=2.000000D+00 E=-3.179358D-01
MO Center= 3.7D-01, 7.6D-01, 9.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.239431 20 O py 468 0.213433 20 O py
494 -0.209479 21 O pz 10 0.198989 1 C s
498 -0.196828 21 O pz 266 -0.192618 11 N s
460 0.168115 20 O py 469 0.161736 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.977929D-01
MO Center= 8.4D-02, 1.2D+00, 3.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.304835 9 N px 205 0.298549 9 N px
197 0.205268 9 N px 11 -0.165738 1 C px
Vector 66 Occ=2.000000D+00 E=-2.916305D-01
MO Center= 3.4D-02, -2.9D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174137 1 C pz 319 0.166399 13 O pz
323 0.159610 13 O pz 494 -0.158444 21 O pz
498 -0.151681 21 O pz
Vector 67 Occ=0.000000D+00 E=-1.324874D-01
MO Center= -7.1D-01, -5.3D-01, -5.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.278431 1 C py 101 0.210304 4 C s
294 -0.208157 12 N pz 129 -0.192370 5 C pz
71 0.183904 3 C pz 290 -0.184531 12 N pz
266 -0.179133 11 N s 133 -0.169035 5 C pz
537 0.167696 23 O pz 162 0.163528 6 C pz
Vector 68 Occ=0.000000D+00 E=-1.251897D-01
MO Center= 5.4D-01, -8.5D-02, -4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.239376 1 C py 352 -0.234234 14 N pz
13 0.225813 1 C pz 101 0.219237 4 C s
348 -0.203888 14 N pz 411 0.183019 18 O pz
266 -0.182074 11 N s 294 -0.175521 12 N pz
440 0.170650 19 O pz 44 0.161730 2 C px
Vector 69 Occ=0.000000D+00 E=-6.563924D-02
MO Center= 4.9D-01, 1.5D+00, 8.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.468971 14 N s 263 0.395054 11 N px
259 0.333899 11 N px 496 -0.240779 21 O px
160 -0.237462 6 C px 467 -0.234261 20 O px
255 0.223654 11 N px 492 -0.205314 21 O px
392 -0.201916 17 H s 295 -0.197436 12 N s
Vector 70 Occ=0.000000D+00 E=-6.101540D-02
MO Center= 1.8D-01, -6.3D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.399710 1 C py 100 -0.337349 4 C pz
17 -0.328651 1 C pz 160 -0.299761 6 C px
208 -0.289089 9 N s 266 0.254991 11 N s
162 0.247527 6 C pz 96 -0.234901 4 C pz
13 -0.232097 1 C pz 101 0.231918 4 C s
Vector 71 Occ=0.000000D+00 E=-5.587580D-02
MO Center= -5.1D-01, -8.1D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.491292 6 C pz 133 -0.459041 5 C pz
42 -0.338948 2 C pz 46 -0.314736 2 C pz
353 0.279233 14 N s 158 0.268763 6 C pz
129 -0.265216 5 C pz 75 0.224403 3 C pz
38 -0.221293 2 C pz 294 0.204360 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.068060D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.224123 8 H s 518 1.073009 22 H s
131 -0.878028 5 C px 101 -0.670311 4 C s
517 0.627037 22 H s 160 0.542910 6 C px
103 0.509884 4 C py 295 -0.507357 12 N s
44 -0.463187 2 C px 97 -0.422934 4 C s
Vector 73 Occ=0.000000D+00 E=-1.216938D-02
MO Center= -9.1D-01, 5.3D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.194306 10 C s 382 -2.170198 16 H s
208 -1.293497 9 N s 178 -1.277215 7 H s
233 1.108240 10 C s 73 -1.014514 3 C px
353 0.875231 14 N s 44 0.837810 2 C px
160 -0.837524 6 C px 392 -0.725125 17 H s
Vector 74 Occ=0.000000D+00 E= 2.379837D-03
MO Center= 6.1D-01, -2.0D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.547981 8 H s 131 -2.810924 5 C px
178 -2.578611 7 H s 73 -2.515518 3 C px
16 -2.287627 1 C py 101 -1.867500 4 C s
15 -1.660557 1 C px 208 1.617311 9 N s
237 -1.620613 10 C s 160 1.470131 6 C px
Vector 75 Occ=0.000000D+00 E= 5.852104D-03
MO Center= -2.3D+00, -1.9D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.973911 7 H s 73 2.769619 3 C px
72 -1.508843 3 C s 44 -1.432570 2 C px
15 1.408138 1 C px 101 -1.160723 4 C s
382 -1.137823 16 H s 353 1.062923 14 N s
131 1.022310 5 C px 160 -0.979456 6 C px
Vector 76 Occ=0.000000D+00 E= 1.101575D-02
MO Center= 2.6D-01, 3.6D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.752701 10 C s 188 3.298242 8 H s
160 2.747873 6 C px 131 -2.676364 5 C px
353 -1.757185 14 N s 372 -1.514219 15 H s
392 -1.423178 17 H s 295 -1.367035 12 N s
103 -1.359600 4 C py 518 -1.353291 22 H s
Vector 77 Occ=0.000000D+00 E= 2.727053D-02
MO Center= 1.9D-01, 7.0D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.093872 16 H s 295 2.621566 12 N s
208 -2.049418 9 N s 17 2.033990 1 C pz
392 -1.781161 17 H s 46 -1.514776 2 C pz
160 -1.368848 6 C px 211 -1.370827 9 N pz
269 -1.344027 11 N pz 372 -1.280521 15 H s
Vector 78 Occ=0.000000D+00 E= 3.310877D-02
MO Center= -2.9D-01, 6.0D-01, -9.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.106628 2 C px 160 2.893033 6 C px
295 2.709064 12 N s 392 2.563112 17 H s
353 -2.078210 14 N s 45 -1.922664 2 C py
372 -1.871466 15 H s 178 1.562753 7 H s
188 -1.561454 8 H s 103 -1.031597 4 C py
Vector 79 Occ=0.000000D+00 E= 3.794800D-02
MO Center= -6.2D-01, -8.6D-02, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.354655 15 H s 162 1.819192 6 C pz
16 1.731656 1 C py 133 -1.528446 5 C pz
382 -1.497863 16 H s 101 1.427109 4 C s
295 -1.210400 12 N s 46 1.143423 2 C pz
208 -1.100140 9 N s 392 -1.080551 17 H s
Vector 80 Occ=0.000000D+00 E= 5.008292D-02
MO Center= -4.0D-01, 2.4D-02, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.256962 10 C s 103 3.716162 4 C py
44 -3.201055 2 C px 101 -2.932765 4 C s
132 -2.797526 5 C py 16 -2.574728 1 C py
188 -2.208006 8 H s 15 2.173806 1 C px
518 2.077348 22 H s 372 -1.957001 15 H s
Vector 81 Occ=0.000000D+00 E= 5.632740D-02
MO Center= 3.7D-01, -2.4D+00, -9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.575674 6 C px 15 -2.788370 1 C px
132 2.652635 5 C py 518 2.413277 22 H s
372 2.347342 15 H s 103 2.291578 4 C py
44 2.249967 2 C px 392 -2.227782 17 H s
208 2.088441 9 N s 324 1.780867 13 O s
Vector 82 Occ=0.000000D+00 E= 6.040266D-02
MO Center= 2.6D-01, -6.4D-01, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.010218 6 C px 188 -3.279255 8 H s
353 -3.174956 14 N s 16 -3.097406 1 C py
237 3.017094 10 C s 208 2.955069 9 N s
392 -2.513417 17 H s 15 -2.478835 1 C px
178 -2.286534 7 H s 43 2.162449 2 C s
Vector 83 Occ=0.000000D+00 E= 6.765003D-02
MO Center= -8.9D-01, -1.2D+00, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.937258 1 C py 237 -3.768454 10 C s
295 -3.759715 12 N s 266 -3.392344 11 N s
101 3.260137 4 C s 103 3.092290 4 C py
44 -2.979077 2 C px 162 2.820712 6 C pz
46 2.660196 2 C pz 45 2.543162 2 C py
Vector 84 Occ=0.000000D+00 E= 7.071773D-02
MO Center= -6.7D-02, -8.3D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.519628 1 C py 295 -3.077422 12 N s
353 2.001508 14 N s 372 -1.935753 15 H s
46 1.895177 2 C pz 103 1.805772 4 C py
101 1.700710 4 C s 162 1.662308 6 C pz
75 -1.591798 3 C pz 266 1.554468 11 N s
Vector 85 Occ=0.000000D+00 E= 7.464340D-02
MO Center= 7.4D-02, -1.2D+00, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.714120 5 C py 188 2.970397 8 H s
295 -2.946964 12 N s 44 -2.544132 2 C px
266 -2.546981 11 N s 392 2.393131 17 H s
16 2.303343 1 C py 382 -2.288063 16 H s
101 2.250352 4 C s 161 -2.186878 6 C py
Vector 86 Occ=0.000000D+00 E= 8.183907D-02
MO Center= -5.6D-02, 9.6D-02, -4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.575449 1 C py 160 -4.584041 6 C px
208 -3.337283 9 N s 101 3.090743 4 C s
73 -2.433733 3 C px 178 -2.340649 7 H s
132 2.243463 5 C py 382 2.172525 16 H s
103 2.005954 4 C py 43 -1.766719 2 C s
Vector 87 Occ=0.000000D+00 E= 8.747186D-02
MO Center= 1.3D-03, -1.0D+00, -8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.597970 10 C s 16 -5.172774 1 C py
101 -4.181925 4 C s 208 -3.359151 9 N s
104 2.612408 4 C pz 266 2.431988 11 N s
239 -2.028959 10 C py 17 1.785775 1 C pz
269 -1.701833 11 N pz 178 -1.641676 7 H s
Vector 88 Occ=0.000000D+00 E= 8.978545D-02
MO Center= -8.6D-01, -1.1D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.648097 14 N s 295 -4.499165 12 N s
131 3.588106 5 C px 237 3.454222 10 C s
160 -3.421087 6 C px 162 3.101803 6 C pz
567 3.064119 24 O s 188 -2.919322 8 H s
208 -2.656696 9 N s 102 -2.513926 4 C px
Vector 89 Occ=0.000000D+00 E= 9.419517D-02
MO Center= 3.1D-01, -1.1D+00, -6.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.543424 1 C py 101 7.589064 4 C s
353 -6.936752 14 N s 266 -6.755156 11 N s
188 -6.514108 8 H s 103 6.209870 4 C py
208 -6.223455 9 N s 131 4.929181 5 C px
44 4.768271 2 C px 161 3.727591 6 C py
Vector 90 Occ=0.000000D+00 E= 9.805253D-02
MO Center= -5.6D-01, -2.6D-01, -8.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.227734 10 C s 15 -6.230217 1 C px
16 -5.590136 1 C py 73 -4.690318 3 C px
178 -4.496820 7 H s 101 -4.442261 4 C s
131 -4.391808 5 C px 160 4.237748 6 C px
74 -3.872969 3 C py 44 3.552773 2 C px
Vector 91 Occ=0.000000D+00 E= 1.032890D-01
MO Center= 7.0D-02, -1.3D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.151170 5 C px 73 6.922817 3 C px
178 5.964388 7 H s 188 -5.374840 8 H s
160 -3.621515 6 C px 74 3.388868 3 C py
102 -3.366419 4 C px 15 3.100742 1 C px
208 -3.032283 9 N s 237 2.601807 10 C s
Vector 92 Occ=0.000000D+00 E= 1.070152D-01
MO Center= 3.0D-01, 1.1D-01, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.988237 18 O s 266 3.905452 11 N s
295 3.300029 12 N s 353 -3.196613 14 N s
237 -2.820965 10 C s 101 -2.767418 4 C s
354 -2.737202 14 N px 355 2.466709 14 N py
46 -2.331375 2 C pz 470 -2.300408 20 O s
Vector 93 Occ=0.000000D+00 E= 1.110591D-01
MO Center= -9.3D-01, -4.6D-02, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.623957 10 C s 16 5.902698 1 C py
101 5.415798 4 C s 266 -4.754296 11 N s
74 4.606558 3 C py 178 4.294627 7 H s
211 4.111959 9 N pz 73 3.816804 3 C px
295 3.569193 12 N s 103 -3.463108 4 C py
Vector 94 Occ=0.000000D+00 E= 1.151312D-01
MO Center= -5.5D-01, -8.0D-01, -3.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.106047 10 C s 131 -6.369970 5 C px
101 -6.020301 4 C s 160 5.825955 6 C px
178 5.201664 7 H s 188 5.221493 8 H s
208 -4.758040 9 N s 14 -4.361910 1 C s
266 4.022471 11 N s 295 -4.034289 12 N s
Vector 95 Occ=0.000000D+00 E= 1.167453D-01
MO Center= -2.4D-01, 3.7D-01, -4.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.628625 10 C s 266 -3.749860 11 N s
268 3.742825 11 N py 382 -3.729821 16 H s
295 -3.459864 12 N s 499 -3.137906 21 O s
211 2.931244 9 N pz 17 2.796991 1 C pz
45 2.727216 2 C py 103 2.727901 4 C py
Vector 96 Occ=0.000000D+00 E= 1.233200D-01
MO Center= 4.5D-01, 3.6D-02, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.079849 11 N py 470 5.002963 20 O s
353 4.651451 14 N s 101 4.584135 4 C s
16 4.322102 1 C py 237 -4.306874 10 C s
160 -3.768640 6 C px 266 -3.586684 11 N s
15 3.484046 1 C px 499 -3.453159 21 O s
Vector 97 Occ=0.000000D+00 E= 1.298040D-01
MO Center= -4.0D-01, 9.5D-01, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.954195 9 N s 17 -7.590780 1 C pz
266 -6.334804 11 N s 46 5.837082 2 C pz
16 -5.491465 1 C py 162 5.385411 6 C pz
382 -5.085818 16 H s 372 4.386171 15 H s
237 -4.237223 10 C s 75 -4.181522 3 C pz
Vector 98 Occ=0.000000D+00 E= 1.341530D-01
MO Center= 5.2D-02, 4.8D-01, -6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.708090 1 C py 101 17.231342 4 C s
237 -9.002385 10 C s 160 -8.186879 6 C px
208 -7.772074 9 N s 266 -7.543797 11 N s
132 6.841770 5 C py 43 -5.000731 2 C s
159 -4.912964 6 C s 74 4.808904 3 C py
Vector 99 Occ=0.000000D+00 E= 1.354212D-01
MO Center= -9.6D-01, -5.1D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.229302 2 C px 15 -5.767208 1 C px
567 -5.710379 24 O s 73 -5.072209 3 C px
103 -5.046581 4 C py 237 4.821547 10 C s
45 -4.792251 2 C py 538 4.765866 23 O s
132 4.571472 5 C py 296 -4.477068 12 N px
Vector 100 Occ=0.000000D+00 E= 1.367747D-01
MO Center= -2.2D-01, 5.6D-01, -1.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.859720 11 N s 101 -10.390787 4 C s
16 -10.165841 1 C py 208 -8.150559 9 N s
162 5.331400 6 C pz 382 5.276502 16 H s
44 -4.873207 2 C px 269 -4.439893 11 N pz
237 4.101485 10 C s 133 -4.072922 5 C pz
Vector 101 Occ=0.000000D+00 E= 1.468205D-01
MO Center= -6.9D-01, 8.6D-01, -3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.407389 1 C py 208 -10.937801 9 N s
101 10.418434 4 C s 160 -10.043978 6 C px
237 -8.512794 10 C s 353 8.442605 14 N s
15 6.267090 1 C px 74 5.623605 3 C py
43 -5.242103 2 C s 162 4.347933 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.485196D-01
MO Center= -2.9D-01, -3.2D-01, -7.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.454979 1 C py 101 9.799700 4 C s
44 9.456646 2 C px 15 -8.786983 1 C px
132 7.002240 5 C py 160 6.702799 6 C px
266 -6.405015 11 N s 237 -6.326276 10 C s
102 5.883751 4 C px 159 -5.206866 6 C s
Vector 103 Occ=0.000000D+00 E= 1.551873D-01
MO Center= 1.1D-01, 2.3D-02, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.028365 14 N s 160 -7.322126 6 C px
208 -7.175385 9 N s 266 6.892061 11 N s
470 5.824638 20 O s 499 -5.722098 21 O s
268 5.257873 11 N py 103 4.854138 4 C py
237 -4.729398 10 C s 131 4.198267 5 C px
Vector 104 Occ=0.000000D+00 E= 1.557426D-01
MO Center= -3.4D-02, -1.5D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.108103 11 N s 44 6.161937 2 C px
237 -5.656804 10 C s 15 -5.492989 1 C px
208 -5.110838 9 N s 567 -4.836487 24 O s
295 4.418235 12 N s 46 4.120467 2 C pz
188 3.803285 8 H s 296 -3.475479 12 N px
Vector 105 Occ=0.000000D+00 E= 1.577323D-01
MO Center= 4.2D-01, 6.2D-01, -9.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.706610 2 C py 16 -6.560640 1 C py
441 -5.685307 19 O s 101 -5.223424 4 C s
44 -5.019987 2 C px 74 -4.865089 3 C py
392 -4.843696 17 H s 295 -4.458850 12 N s
43 4.205841 2 C s 132 -4.209618 5 C py
Vector 106 Occ=0.000000D+00 E= 1.663794D-01
MO Center= -2.0D-01, 1.6D-01, -2.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.799572 1 C py 101 13.607879 4 C s
295 -9.385972 12 N s 74 8.279680 3 C py
266 -8.320742 11 N s 132 7.762884 5 C py
160 -5.896035 6 C px 103 -5.548131 4 C py
237 -5.181075 10 C s 441 -5.099794 19 O s
Vector 107 Occ=0.000000D+00 E= 1.722168D-01
MO Center= 7.0D-01, 4.1D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.727143 18 O s 46 -5.989788 2 C pz
208 -5.440110 9 N s 266 5.312397 11 N s
538 -4.664548 23 O s 355 4.178491 14 N py
441 -3.874022 19 O s 237 -3.577745 10 C s
356 -3.333834 14 N pz 295 3.234205 12 N s
Vector 108 Occ=0.000000D+00 E= 1.769391D-01
MO Center= -7.3D-01, -6.9D-02, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.781528 9 N s 160 11.515472 6 C px
353 -9.523355 14 N s 266 -8.716463 11 N s
17 -6.647045 1 C pz 15 -4.971046 1 C px
211 4.790999 9 N pz 412 4.183405 18 O s
162 4.069358 6 C pz 268 3.863112 11 N py
Vector 109 Occ=0.000000D+00 E= 1.814430D-01
MO Center= -3.8D-01, -1.2D+00, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 18.552492 12 N s 44 12.598128 2 C px
45 -9.578539 2 C py 103 -8.833831 4 C py
46 -7.523855 2 C pz 74 7.501020 3 C py
17 6.684700 1 C pz 353 -6.474948 14 N s
162 -6.329559 6 C pz 160 5.963080 6 C px
Vector 110 Occ=0.000000D+00 E= 1.821367D-01
MO Center= -3.1D-01, -6.7D-01, 4.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 18.885848 12 N s 266 -13.878352 11 N s
16 13.128069 1 C py 44 12.537433 2 C px
101 12.186140 4 C s 237 -8.443769 10 C s
103 6.438703 4 C py 159 -6.425029 6 C s
43 -6.036428 2 C s 46 -5.823819 2 C pz
Vector 111 Occ=0.000000D+00 E= 1.855416D-01
MO Center= -2.2D-01, -8.7D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.722100 1 C py 17 10.695028 1 C pz
208 -10.136966 9 N s 15 8.121771 1 C px
101 8.121361 4 C s 46 -6.924503 2 C pz
162 -6.798931 6 C pz 160 -6.350101 6 C px
355 -5.420346 14 N py 44 -4.875251 2 C px
Vector 112 Occ=0.000000D+00 E= 1.861515D-01
MO Center= -1.7D-01, -5.8D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.120972 14 N s 160 -12.051803 6 C px
162 6.967590 6 C pz 161 -6.098670 6 C py
295 -5.814372 12 N s 132 5.583208 5 C py
74 5.181888 3 C py 16 5.020409 1 C py
44 -4.889544 2 C px 15 4.835211 1 C px
Vector 113 Occ=0.000000D+00 E= 1.961385D-01
MO Center= -1.6D-01, 6.2D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.847303 10 C s 266 13.816964 11 N s
101 -12.905313 4 C s 16 -12.170828 1 C py
208 -11.205950 9 N s 160 10.795027 6 C px
353 -10.148619 14 N s 162 -7.854418 6 C pz
132 -6.452289 5 C py 17 5.877832 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085578D-01
MO Center= 8.5D-01, -2.3D-01, 6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.851892 1 C py 101 17.561635 4 C s
353 -17.462692 14 N s 266 -12.304061 11 N s
237 -9.631393 10 C s 160 7.938883 6 C px
72 7.779463 3 C s 132 7.545092 5 C py
295 -7.516680 12 N s 268 7.175068 11 N py
Vector 115 Occ=0.000000D+00 E= 2.097016D-01
MO Center= 1.5D-01, -9.5D-02, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.706637 1 C py 101 9.505881 4 C s
208 -7.326066 9 N s 237 -5.897372 10 C s
74 4.667395 3 C py 160 -4.597056 6 C px
132 4.419642 5 C py 15 3.548056 1 C px
382 -3.390853 16 H s 355 -3.041791 14 N py
Vector 116 Occ=0.000000D+00 E= 2.147663D-01
MO Center= -8.5D-02, -2.2D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.017578 1 C pz 16 -8.982002 1 C py
101 -7.675946 4 C s 295 -7.160376 12 N s
266 6.340295 11 N s 46 -5.885497 2 C pz
162 -5.816881 6 C pz 44 -5.763552 2 C px
353 4.881368 14 N s 209 -3.962072 9 N px
Vector 117 Occ=0.000000D+00 E= 2.191091D-01
MO Center= 3.4D-01, -7.0D-01, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.415069 2 C px 295 9.519240 12 N s
15 -7.060197 1 C px 45 -5.523516 2 C py
16 5.328499 1 C py 188 -5.285283 8 H s
46 -4.956571 2 C pz 131 4.967375 5 C px
159 -4.855170 6 C s 160 4.744394 6 C px
Vector 118 Occ=0.000000D+00 E= 2.245190D-01
MO Center= 3.5D-02, -3.9D-01, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.249796 1 C py 101 12.009246 4 C s
44 8.833011 2 C px 266 -7.218414 11 N s
74 6.871072 3 C py 353 6.286621 14 N s
237 -6.151371 10 C s 159 -5.263894 6 C s
208 -5.114697 9 N s 162 4.570809 6 C pz
Vector 119 Occ=0.000000D+00 E= 2.279049D-01
MO Center= -9.5D-02, -2.1D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.910170 1 C py 17 -8.799768 1 C pz
266 -7.834071 11 N s 46 7.440830 2 C pz
15 -7.354553 1 C px 101 6.807559 4 C s
44 5.309794 2 C px 159 -5.167701 6 C s
160 5.184771 6 C px 178 4.783621 7 H s
Vector 120 Occ=0.000000D+00 E= 2.312137D-01
MO Center= -3.4D-01, 5.4D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.102061 14 N s 160 -8.071334 6 C px
237 7.997018 10 C s 17 -6.060038 1 C pz
161 -5.316812 6 C py 162 5.133746 6 C pz
470 -5.151671 20 O s 295 4.784286 12 N s
268 -4.575024 11 N py 240 4.367307 10 C pz
Vector 121 Occ=0.000000D+00 E= 2.395819D-01
MO Center= -2.2D-01, 1.0D-02, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.520299 6 C px 16 -11.358044 1 C py
15 -9.118645 1 C px 353 -9.139589 14 N s
101 -8.752515 4 C s 131 -6.512071 5 C px
43 6.144273 2 C s 161 4.345839 6 C py
44 4.159728 2 C px 132 -3.819368 5 C py
Vector 122 Occ=0.000000D+00 E= 2.429331D-01
MO Center= -6.7D-01, -1.2D+00, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.706055 1 C py 237 -11.529081 10 C s
45 10.263725 2 C py 103 8.899913 4 C py
101 8.311218 4 C s 297 -5.815069 12 N py
208 -5.303716 9 N s 132 5.276842 5 C py
74 -5.186049 3 C py 538 3.919244 23 O s
Vector 123 Occ=0.000000D+00 E= 2.496565D-01
MO Center= -8.8D-01, 2.3D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.229111 2 C px 15 -10.110201 1 C px
101 8.956669 4 C s 16 8.798707 1 C py
237 -7.604995 10 C s 73 -6.289969 3 C px
132 5.153454 5 C py 266 -4.912315 11 N s
296 -4.388237 12 N px 161 -4.098888 6 C py
Vector 124 Occ=0.000000D+00 E= 2.512222D-01
MO Center= -5.6D-01, -3.2D-03, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.932932 10 C s 17 10.084038 1 C pz
16 -9.211179 1 C py 162 -8.610376 6 C pz
101 -8.516081 4 C s 297 -7.094606 12 N py
295 -6.891975 12 N s 538 6.346379 23 O s
74 -5.688530 3 C py 131 -5.267300 5 C px
Vector 125 Occ=0.000000D+00 E= 2.584688D-01
MO Center= 3.1D-01, -1.1D+00, -9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.939668 11 N s 16 -15.028122 1 C py
101 -14.505227 4 C s 132 -11.757195 5 C py
17 -8.689325 1 C pz 43 7.634020 2 C s
74 -7.396876 3 C py 237 -6.544667 10 C s
160 6.502527 6 C px 159 6.347339 6 C s
Vector 126 Occ=0.000000D+00 E= 2.605317D-01
MO Center= 1.2D-01, -1.9D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.831801 1 C py 101 21.192350 4 C s
208 -19.925478 9 N s 17 12.374124 1 C pz
160 -12.172538 6 C px 15 11.625877 1 C px
237 -11.484176 10 C s 131 10.959820 5 C px
74 9.857316 3 C py 46 -9.298139 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.624257D-01
MO Center= -2.4D-01, -5.2D-01, 4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.325201 1 C py 101 14.601719 4 C s
237 -10.525384 10 C s 295 -8.327526 12 N s
266 -8.186642 11 N s 132 7.047280 5 C py
45 6.152995 2 C py 208 -5.411437 9 N s
15 -4.958882 1 C px 14 4.737325 1 C s
Vector 128 Occ=0.000000D+00 E= 2.696906D-01
MO Center= -1.1D-01, 3.6D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.232911 10 C s 208 -12.197565 9 N s
266 8.013119 11 N s 44 7.447382 2 C px
295 7.239566 12 N s 15 -6.546297 1 C px
233 5.375228 10 C s 73 -4.141847 3 C px
161 -3.888083 6 C py 132 3.744303 5 C py
Vector 129 Occ=0.000000D+00 E= 2.774500D-01
MO Center= -2.7D-01, 8.0D-02, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.286578 1 C pz 46 -13.787956 2 C pz
162 -12.103051 6 C pz 295 9.494935 12 N s
353 -8.348402 14 N s 266 -7.677760 11 N s
237 -7.341257 10 C s 16 6.905883 1 C py
15 6.830309 1 C px 101 6.816507 4 C s
Vector 130 Occ=0.000000D+00 E= 2.800083D-01
MO Center= 1.8D-02, -8.8D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.954524 9 N s 44 -6.300418 2 C px
16 -5.289205 1 C py 295 -4.724751 12 N s
297 4.595044 12 N py 103 -4.503641 4 C py
104 4.431998 4 C pz 161 -4.398115 6 C py
499 4.404408 21 O s 74 4.013833 3 C py
Vector 131 Occ=0.000000D+00 E= 2.869244D-01
MO Center= 7.9D-02, 2.9D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.551411 9 N s 16 -16.155618 1 C py
353 15.315727 14 N s 15 -14.863455 1 C px
101 -13.945631 4 C s 161 -10.943807 6 C py
131 -7.929179 5 C px 355 7.392002 14 N py
160 7.109036 6 C px 233 -6.726244 10 C s
Vector 132 Occ=0.000000D+00 E= 2.905504D-01
MO Center= 2.4D-01, -5.3D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.221899 14 N s 161 -7.736706 6 C py
73 7.434204 3 C px 355 6.868347 14 N py
441 -6.503559 19 O s 14 -6.382491 1 C s
162 6.031089 6 C pz 72 -5.743297 3 C s
237 5.560111 10 C s 178 5.477456 7 H s
Vector 133 Occ=0.000000D+00 E= 2.926946D-01
MO Center= 2.6D-01, -2.4D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.818836 14 N s 16 6.177086 1 C py
208 -6.036970 9 N s 73 -5.392343 3 C px
15 -5.356451 1 C px 155 -5.116573 6 C s
101 4.396887 4 C s 295 -4.374026 12 N s
354 -4.292828 14 N px 238 3.632404 10 C px
Vector 134 Occ=0.000000D+00 E= 2.949247D-01
MO Center= -2.6D-01, -1.4D+00, -9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.739795 5 C px 73 10.646140 3 C px
266 8.700825 11 N s 102 -8.560695 4 C px
188 -7.833462 8 H s 160 -7.581107 6 C px
44 -5.819822 2 C px 208 -5.504209 9 N s
132 -5.333345 5 C py 15 5.100483 1 C px
Vector 135 Occ=0.000000D+00 E= 2.979559D-01
MO Center= -1.1D+00, -8.0D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.466209 1 C py 101 15.764814 4 C s
208 -13.844423 9 N s 15 12.440675 1 C px
295 11.909971 12 N s 160 -10.574908 6 C px
43 -8.980347 2 C s 266 -6.642767 11 N s
237 -6.582412 10 C s 74 6.250740 3 C py
Vector 136 Occ=0.000000D+00 E= 3.020705D-01
MO Center= 4.7D-01, -5.8D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.882255 1 C px 353 -6.687025 14 N s
160 -5.475930 6 C px 44 -5.203797 2 C px
355 5.021232 14 N py 412 4.610639 18 O s
46 3.805877 2 C pz 298 -3.727754 12 N pz
354 3.608840 14 N px 10 -3.430810 1 C s
Vector 137 Occ=0.000000D+00 E= 3.124073D-01
MO Center= 8.8D-01, 5.9D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.903631 11 N s 208 -10.651940 9 N s
353 -7.141403 14 N s 237 5.604641 10 C s
269 -4.468297 11 N pz 412 3.585538 18 O s
101 -3.519360 4 C s 268 -3.396869 11 N py
296 3.234657 12 N px 267 -3.135594 11 N px
Vector 138 Occ=0.000000D+00 E= 3.144286D-01
MO Center= -4.8D-01, 1.0D+00, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.761740 9 N s 266 -12.461905 11 N s
295 8.485521 12 N s 237 -6.826420 10 C s
16 -6.074856 1 C py 46 5.283621 2 C pz
209 5.089239 9 N px 211 5.007779 9 N pz
268 4.959602 11 N py 39 -4.575728 2 C s
Vector 139 Occ=0.000000D+00 E= 3.151450D-01
MO Center= -4.6D-01, -4.2D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.142427 1 C py 101 12.325956 4 C s
160 -10.838274 6 C px 15 10.268762 1 C px
43 -9.973842 2 C s 295 9.956708 12 N s
296 9.481458 12 N px 74 8.118257 3 C py
208 -7.582253 9 N s 353 7.235329 14 N s
Vector 140 Occ=0.000000D+00 E= 3.183351D-01
MO Center= 4.8D-01, -4.2D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.567816 11 N s 210 -7.614998 9 N py
101 -6.930123 4 C s 354 6.502064 14 N px
295 -6.434309 12 N s 161 -6.062774 6 C py
16 -5.804766 1 C py 45 5.781126 2 C py
324 5.797130 13 O s 74 -4.890171 3 C py
Vector 141 Occ=0.000000D+00 E= 3.220441D-01
MO Center= 1.4D-01, 3.1D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.728280 9 N s 266 -12.682754 11 N s
44 9.196164 2 C px 17 -8.881149 1 C pz
15 -8.633759 1 C px 269 7.124080 11 N pz
45 -6.560461 2 C py 161 -6.569576 6 C py
211 6.324569 9 N pz 237 6.324915 10 C s
Vector 142 Occ=0.000000D+00 E= 3.259302D-01
MO Center= 3.8D-01, 7.8D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.819904 11 N s 208 -17.829597 9 N s
211 -12.409119 9 N pz 101 -11.268047 4 C s
161 -10.682445 6 C py 268 -8.754174 11 N py
269 -8.404069 11 N pz 103 -6.854248 4 C py
210 -5.781269 9 N py 14 -5.675471 1 C s
Vector 143 Occ=0.000000D+00 E= 3.317691D-01
MO Center= 1.0D-01, 1.4D+00, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.999375 11 N s 237 -7.986914 10 C s
295 7.491858 12 N s 101 -6.723558 4 C s
211 -6.466483 9 N pz 16 -5.366090 1 C py
160 5.347209 6 C px 131 -4.812551 5 C px
240 -3.867532 10 C pz 132 -3.733027 5 C py
Vector 144 Occ=0.000000D+00 E= 3.356813D-01
MO Center= -5.3D-01, 1.4D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.679346 9 N py 237 -13.105494 10 C s
101 11.481298 4 C s 266 -10.718610 11 N s
353 8.702124 14 N s 160 -8.194515 6 C px
45 7.960449 2 C py 10 7.809138 1 C s
44 7.588993 2 C px 16 7.167824 1 C py
Vector 145 Occ=0.000000D+00 E= 3.397181D-01
MO Center= -4.8D-01, -7.8D-01, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.141570 3 C py 266 5.716651 11 N s
15 5.016927 1 C px 295 -4.869153 12 N s
160 -4.561644 6 C px 355 -4.394023 14 N py
162 -4.291556 6 C pz 353 -4.304732 14 N s
441 4.271071 19 O s 45 -3.829856 2 C py
Vector 146 Occ=0.000000D+00 E= 3.471082D-01
MO Center= 8.2D-01, -2.3D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 41.098633 11 N s 101 -30.186340 4 C s
16 -28.260870 1 C py 160 15.129663 6 C px
211 -10.787856 9 N pz 14 -10.293642 1 C s
43 9.168144 2 C s 132 -7.743578 5 C py
297 7.621894 12 N py 45 -7.359283 2 C py
Vector 147 Occ=0.000000D+00 E= 3.485985D-01
MO Center= -1.9D-01, -2.3D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.654377 1 C py 101 17.725826 4 C s
237 -15.127107 10 C s 266 -11.686051 11 N s
44 9.081118 2 C px 353 8.814282 14 N s
15 -8.516890 1 C px 159 -7.810791 6 C s
103 6.689290 4 C py 208 -6.590815 9 N s
Vector 148 Occ=0.000000D+00 E= 3.556831D-01
MO Center= 6.7D-01, -4.3D-01, 8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.819769 1 C py 160 -14.432024 6 C px
208 -8.735319 9 N s 101 8.335659 4 C s
43 -6.511284 2 C s 103 6.052197 4 C py
15 5.515032 1 C px 131 5.478682 5 C px
353 5.502787 14 N s 324 5.425485 13 O s
Vector 149 Occ=0.000000D+00 E= 3.612867D-01
MO Center= -1.1D+00, 1.1D-02, -9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.263820 2 C px 16 15.686958 1 C py
266 13.936059 11 N s 208 -11.223797 9 N s
15 -10.864318 1 C px 45 -10.727198 2 C py
353 10.780824 14 N s 159 -10.007906 6 C s
74 6.898720 3 C py 296 -6.129973 12 N px
Vector 150 Occ=0.000000D+00 E= 3.630335D-01
MO Center= 2.7D-01, 7.6D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.897420 11 N s 208 -21.229858 9 N s
211 -14.043892 9 N pz 295 11.256391 12 N s
101 -9.262949 4 C s 45 -9.026469 2 C py
160 -9.039167 6 C px 268 -8.941129 11 N py
353 8.521820 14 N s 14 -7.140890 1 C s
Vector 151 Occ=0.000000D+00 E= 3.687996D-01
MO Center= 1.8D-01, 2.4D-01, -9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.144977 1 C py 101 12.187256 4 C s
237 -11.765708 10 C s 208 -9.650960 9 N s
45 8.477064 2 C py 160 -8.018297 6 C px
103 6.199769 4 C py 353 5.800046 14 N s
412 -5.514253 18 O s 210 -5.182534 9 N py
Vector 152 Occ=0.000000D+00 E= 3.712437D-01
MO Center= -2.1D-02, 2.9D-01, -9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.164371 4 C py 266 -12.859681 11 N s
16 12.478725 1 C py 297 -11.069162 12 N py
161 10.521708 6 C py 538 9.433248 23 O s
295 -9.078907 12 N s 101 8.868776 4 C s
45 6.282932 2 C py 74 -5.632137 3 C py
Vector 153 Occ=0.000000D+00 E= 3.782307D-01
MO Center= -2.5D-01, -4.1D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.052709 1 C py 295 -12.803454 12 N s
45 11.855916 2 C py 103 11.900277 4 C py
208 -8.505223 9 N s 101 7.872307 4 C s
74 -7.214210 3 C py 268 6.460230 11 N py
355 -6.279624 14 N py 44 -6.071755 2 C px
Vector 154 Occ=0.000000D+00 E= 3.836051D-01
MO Center= 1.4D-01, 9.0D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 32.810822 1 C py 101 32.849060 4 C s
266 -27.936138 11 N s 208 -25.488253 9 N s
103 13.960267 4 C py 45 12.360713 2 C py
237 -12.134369 10 C s 72 11.281096 3 C s
14 10.946697 1 C s 353 -10.400875 14 N s
Vector 155 Occ=0.000000D+00 E= 3.890327D-01
MO Center= 9.3D-02, 7.8D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 48.903855 11 N s 101 -35.491223 4 C s
16 -29.618629 1 C py 208 -19.015893 9 N s
237 17.776918 10 C s 211 -17.572802 9 N pz
268 -13.628728 11 N py 132 -12.947596 5 C py
44 -12.315222 2 C px 14 -11.748582 1 C s
Vector 156 Occ=0.000000D+00 E= 3.939467D-01
MO Center= -7.7D-01, -1.2D-02, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.920630 1 C py 101 27.146606 4 C s
295 24.797605 12 N s 160 -19.136303 6 C px
43 -13.869189 2 C s 266 -13.211382 11 N s
567 -11.543596 24 O s 353 11.131312 14 N s
15 10.766140 1 C px 132 10.318821 5 C py
Vector 157 Occ=0.000000D+00 E= 4.012360D-01
MO Center= 4.9D-01, 4.9D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.261845 1 C py 208 -20.336104 9 N s
353 -15.833445 14 N s 101 15.251578 4 C s
470 -10.073232 20 O s 160 -9.317911 6 C px
15 8.576211 1 C px 17 7.922806 1 C pz
131 7.511323 5 C px 132 7.326266 5 C py
Vector 158 Occ=0.000000D+00 E= 4.107861D-01
MO Center= 6.3D-01, 7.5D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.706781 9 N s 353 -26.099025 14 N s
16 -19.406360 1 C py 101 -13.255289 4 C s
160 12.209915 6 C px 441 11.007598 19 O s
266 -10.686053 11 N s 17 -9.782239 1 C pz
267 9.088657 11 N px 44 -8.733769 2 C px
Vector 159 Occ=0.000000D+00 E= 4.142678D-01
MO Center= -7.9D-01, 6.0D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.384110 12 N s 44 18.163957 2 C px
15 -16.163162 1 C px 160 14.255863 6 C px
208 13.230306 9 N s 237 12.077980 10 C s
296 -11.459515 12 N px 567 -10.709480 24 O s
45 -10.507678 2 C py 101 -10.085230 4 C s
Vector 160 Occ=0.000000D+00 E= 4.173264D-01
MO Center= 7.2D-01, 2.2D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.793643 14 N s 208 21.278193 9 N s
16 -14.240157 1 C py 266 -12.797970 11 N s
412 -10.033297 18 O s 237 9.369253 10 C s
101 -9.121986 4 C s 160 -8.333679 6 C px
441 -8.321160 19 O s 269 8.101296 11 N pz
Vector 161 Occ=0.000000D+00 E= 4.277176D-01
MO Center= -3.7D-01, 2.1D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.453981 11 N s 101 -14.934557 4 C s
16 -13.779083 1 C py 211 -12.197945 9 N pz
295 11.682800 12 N s 353 -11.328563 14 N s
160 11.071539 6 C px 210 9.450251 9 N py
567 -9.399282 24 O s 17 8.326057 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.380730D-01
MO Center= -3.9D-01, 3.7D-02, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.347350 11 N s 160 -10.868302 6 C px
15 9.335265 1 C px 44 -9.154721 2 C px
237 -8.334417 10 C s 17 -7.356491 1 C pz
162 7.013993 6 C pz 68 5.460854 3 C s
356 -5.362521 14 N pz 45 5.001413 2 C py
Vector 163 Occ=0.000000D+00 E= 4.445787D-01
MO Center= 4.8D-02, -4.3D-02, -6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.193774 1 C py 101 12.597264 4 C s
470 -10.925457 20 O s 266 -9.564815 11 N s
160 -8.707266 6 C px 499 8.459528 21 O s
74 8.100405 3 C py 39 -7.053969 2 C s
155 -7.066886 6 C s 15 6.285034 1 C px
Vector 164 Occ=0.000000D+00 E= 4.482439D-01
MO Center= -3.4D-02, -5.8D-03, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.505266 11 N s 101 -14.627907 4 C s
470 -14.666874 20 O s 44 -13.970144 2 C px
74 -9.994525 3 C py 46 9.224008 2 C pz
17 -9.121208 1 C pz 16 -9.043580 1 C py
160 -8.845821 6 C px 15 7.671093 1 C px
Vector 165 Occ=0.000000D+00 E= 4.592111D-01
MO Center= -5.3D-02, -4.5D-01, 5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.871277 1 C py 101 13.873409 4 C s
208 -13.249521 9 N s 441 10.568831 19 O s
237 -6.056484 10 C s 355 -5.903769 14 N py
324 -5.371164 13 O s 72 5.021527 3 C s
538 -4.698929 23 O s 210 4.472654 9 N py
Vector 166 Occ=0.000000D+00 E= 4.652497D-01
MO Center= -3.1D-01, -6.3D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.706587 12 N s 538 -11.472130 23 O s
266 10.838945 11 N s 353 9.469007 14 N s
441 -9.299529 19 O s 68 -8.566609 3 C s
237 -8.594825 10 C s 10 -7.925236 1 C s
44 7.921158 2 C px 499 -7.664874 21 O s
Vector 167 Occ=0.000000D+00 E= 4.672812D-01
MO Center= -8.4D-01, -2.8D-01, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 13.593789 23 O s 208 -10.424687 9 N s
567 -9.680423 24 O s 160 -9.276601 6 C px
295 -8.396439 12 N s 297 -7.012934 12 N py
298 -6.950172 12 N pz 16 6.824053 1 C py
499 -6.641493 21 O s 268 6.558814 11 N py
Vector 168 Occ=0.000000D+00 E= 4.760740D-01
MO Center= 1.0D-01, 3.9D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.761702 9 N py 353 11.160604 14 N s
538 10.760001 23 O s 160 -9.286685 6 C px
268 -8.616567 11 N py 441 -8.408129 19 O s
16 8.221485 1 C py 295 -8.121163 12 N s
101 7.937143 4 C s 211 -7.220177 9 N pz
Vector 169 Occ=0.000000D+00 E= 4.782795D-01
MO Center= -1.7D-02, -4.5D-01, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 15.347125 19 O s 295 11.214085 12 N s
567 -10.875227 24 O s 412 -10.259118 18 O s
44 9.221234 2 C px 266 8.756621 11 N s
68 -8.535819 3 C s 355 -8.027440 14 N py
297 -7.262132 12 N py 208 -7.177799 9 N s
Vector 170 Occ=0.000000D+00 E= 4.835183D-01
MO Center= 1.7D-01, -4.9D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.917249 11 N s 412 -15.240797 18 O s
160 -13.653374 6 C px 353 12.319040 14 N s
567 11.893897 24 O s 101 -11.399752 4 C s
208 -11.068279 9 N s 15 10.847266 1 C px
44 -10.099006 2 C px 538 -9.742465 23 O s
Vector 171 Occ=0.000000D+00 E= 4.938058D-01
MO Center= -5.8D-01, 2.1D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.297354 1 C py 266 -21.004644 11 N s
101 20.389551 4 C s 499 14.833266 21 O s
268 -11.032369 11 N py 538 -10.790673 23 O s
567 10.723126 24 O s 470 -9.705273 20 O s
210 9.157208 9 N py 237 -8.812529 10 C s
Vector 172 Occ=0.000000D+00 E= 5.013509D-01
MO Center= -2.5D-01, 6.1D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 13.062887 21 O s 567 -11.063385 24 O s
470 -10.102175 20 O s 16 9.472885 1 C py
101 9.117171 4 C s 237 -8.614023 10 C s
266 -8.558301 11 N s 538 6.990803 23 O s
10 -6.925560 1 C s 44 6.683164 2 C px
center of mass
--------------
x = -0.06144948 y = -0.02884169 z = 0.03199892
moments of inertia (a.u.)
------------------
4066.110536062009 -152.809371889524 564.078427694609
-152.809371889524 3680.453849627107 -531.640225914909
564.078427694609 -531.640225914909 6152.135116785773
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.211979 4.734230 4.734230 -9.680438
1 0 1 0 -2.198305 1.636378 1.636378 -5.471062
1 0 0 1 -1.570643 -0.387511 -0.387511 -0.795621
2 2 0 0 -88.932222 -775.484946 -775.484946 1462.037669
2 1 1 0 -5.132069 -37.048333 -37.048333 68.964597
2 1 0 1 0.817552 141.998948 141.998948 -283.180344
2 0 2 0 -67.728028 -900.367863 -900.367863 1733.007698
2 0 1 1 -3.828250 -129.439908 -129.439908 255.051565
2 0 0 2 -79.380718 -245.784449 -245.784449 412.188180
Line search:
step= 1.00 grad=-3.0D-06 hess= 1.7D-06 energy= -1015.931783 mode=accept
new step= 1.00 predicted energy= -1015.931783
--------
Step 32
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07464745 0.06493800 -0.17563059
2 C 6.0000 -1.27697839 -0.59502482 0.12047057
3 C 6.0000 -1.41925655 -1.96780235 0.04878342
4 C 6.0000 -0.32127397 -2.75374737 -0.28695907
5 C 6.0000 0.89303868 -2.14491459 -0.58454363
6 C 6.0000 0.98526865 -0.76482393 -0.55215049
7 H 1.0000 -2.37278903 -2.42425775 0.26207363
8 H 1.0000 1.76887770 -2.72269496 -0.84289736
9 N 7.0000 0.07825450 1.46782515 -0.10541966
10 C 6.0000 -0.41415335 2.39160307 -1.12016465
11 N 7.0000 0.48607700 1.99327080 1.10794634
12 N 7.0000 -2.48447284 0.16107176 0.53159299
13 O 8.0000 -0.50352789 -4.09468499 -0.31404475
14 N 7.0000 2.29105985 -0.19222685 -0.94790694
15 H 1.0000 -1.33156754 2.88106107 -0.79585432
16 H 1.0000 -0.59577533 1.81186572 -2.02032528
17 H 1.0000 0.34383565 3.14076070 -1.33026125
18 O 8.0000 3.28825818 -0.79598116 -0.58320336
19 O 8.0000 2.27941205 0.81417991 -1.63945420
20 O 8.0000 0.84699819 1.19072105 1.96066095
21 O 8.0000 0.46937222 3.20838889 1.20469277
22 H 1.0000 0.31641198 -4.54914396 -0.53349375
23 O 8.0000 -2.32740381 1.18540718 1.17528788
24 O 8.0000 -3.56311850 -0.31099422 0.20073714
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3534286010
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.6804383292 -5.4710623699 -0.7956211448
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931783203840
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.141063 0.122715 -0.331894 0.000161 0.000086 0.000021
2 C -2.413139 -1.124434 0.227656 -0.000094 -0.000008 -0.000089
3 C -2.682006 -3.718607 0.092187 0.000065 -0.000045 0.000069
4 C -0.607120 -5.203828 -0.542274 0.000036 0.000013 0.000053
5 C 1.687598 -4.053301 -1.104627 -0.000081 -0.000005 -0.000073
6 C 1.861888 -1.445308 -1.043413 -0.000011 -0.000021 -0.000015
7 H -4.483921 -4.581183 0.495247 -0.000016 0.000029 0.000003
8 H 3.342694 -5.145147 -1.592845 0.000026 0.000018 0.000058
9 N 0.147880 2.773787 -0.199214 -0.000271 -0.000050 -0.000029
10 C -0.782636 4.519474 -2.116804 0.000249 0.000036 0.000114
11 N 0.918552 3.766736 2.093715 0.000120 0.000070 0.000015
12 N -4.694973 0.304381 1.004565 0.000070 0.000023 0.000048
13 O -0.951530 -7.737833 -0.593459 -0.000038 0.000009 -0.000044
14 N 4.329475 -0.363256 -1.791284 0.000089 -0.000020 0.000022
15 H -2.516298 5.444416 -1.503947 -0.000069 -0.000053 -0.000072
16 H -1.125852 3.423930 -3.817861 -0.000085 0.000013 -0.000013
17 H 0.649755 5.935177 -2.513829 -0.000019 -0.000003 -0.000028
18 O 6.213907 -1.504186 -1.102095 -0.000082 0.000047 -0.000023
19 O 4.307464 1.538577 -3.098119 0.000007 -0.000009 0.000011
20 O 1.600594 2.250137 3.705112 0.000008 -0.000003 -0.000010
21 O 0.886985 6.062976 2.276539 -0.000014 -0.000072 0.000001
22 H 0.597932 -8.596636 -1.008157 0.000037 -0.000017 0.000001
23 O -4.398155 2.240095 2.220972 0.000014 -0.000018 0.000033
24 O -6.733318 -0.587694 0.379338 -0.000102 -0.000022 -0.000057
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.05 | 57.74 |
----------------------------------------
| WALL | 0.05 | 64.85 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 32 -1015.93178320 -1.4D-06 0.00011 0.00002 0.00519 0.01884 10788.2
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40315 0.00006
2 Stretch 1 6 1.39775 -0.00002
3 Stretch 1 9 1.41294 -0.00007
4 Stretch 2 3 1.38199 -0.00001
5 Stretch 2 12 1.48282 0.00001
6 Stretch 3 4 1.39140 0.00000
7 Stretch 3 7 1.07846 0.00000
8 Stretch 4 5 1.39061 -0.00002
9 Stretch 4 13 1.35354 0.00001
10 Stretch 5 6 1.38355 0.00000
11 Stretch 5 8 1.08059 0.00000
12 Stretch 6 14 1.47972 0.00001
13 Stretch 9 10 1.45792 -0.00003
14 Stretch 9 11 1.38372 0.00004
15 Stretch 10 15 1.08922 0.00001
16 Stretch 10 16 1.08599 0.00002
17 Stretch 10 17 1.08624 -0.00001
18 Stretch 11 20 1.22535 0.00000
19 Stretch 11 21 1.21908 -0.00007
20 Stretch 12 23 1.21995 0.00001
21 Stretch 12 24 1.22302 0.00011
22 Stretch 13 22 0.96280 0.00004
23 Stretch 14 18 1.22145 -0.00010
24 Stretch 14 19 1.22116 -0.00002
25 Bend 1 2 3 122.98907 -0.00002
26 Bend 1 2 12 121.09486 0.00001
27 Bend 1 6 5 123.22417 0.00000
28 Bend 1 6 14 120.76367 0.00000
29 Bend 1 9 10 123.91637 0.00000
30 Bend 1 9 11 116.90429 -0.00002
31 Bend 2 1 6 115.30298 -0.00001
32 Bend 2 1 9 123.31483 0.00001
33 Bend 2 3 4 119.49635 0.00000
34 Bend 2 3 7 120.07903 -0.00002
35 Bend 2 12 23 118.00781 -0.00002
36 Bend 2 12 24 116.51129 0.00001
37 Bend 3 2 12 115.91593 0.00000
38 Bend 3 4 5 119.56499 0.00000
39 Bend 3 4 13 117.26934 0.00000
40 Bend 4 3 7 120.42155 0.00002
41 Bend 4 5 6 119.33560 0.00002
42 Bend 4 5 8 121.65700 0.00000
43 Bend 4 13 22 110.94753 0.00000
44 Bend 5 4 13 123.16416 -0.00001
45 Bend 5 6 14 116.01201 0.00000
46 Bend 6 1 9 121.38220 0.00001
47 Bend 6 5 8 119.00731 -0.00002
48 Bend 6 14 18 116.69966 -0.00001
49 Bend 6 14 19 117.51327 0.00001
50 Bend 9 10 15 111.22098 0.00002
51 Bend 9 10 16 107.16690 0.00001
52 Bend 9 10 17 109.62954 0.00003
53 Bend 9 11 20 116.63634 -0.00001
54 Bend 9 11 21 116.36279 0.00000
55 Bend 10 9 11 117.98676 0.00002
56 Bend 15 10 16 110.23202 -0.00005
57 Bend 15 10 17 109.59762 0.00000
58 Bend 16 10 17 108.93866 -0.00001
59 Bend 18 14 19 125.74963 0.00000
60 Bend 20 11 21 126.98743 0.00000
61 Bend 23 12 24 125.47741 0.00000
62 Torsion 1 2 3 4 2.22516 -0.00001
63 Torsion 1 2 3 7 -178.40998 0.00000
64 Torsion 1 2 12 23 -32.66848 -0.00001
65 Torsion 1 2 12 24 147.97417 -0.00001
66 Torsion 1 6 5 4 2.87119 0.00000
67 Torsion 1 6 5 8 -177.23356 0.00001
68 Torsion 1 6 14 18 141.67850 -0.00001
69 Torsion 1 6 14 19 -40.41768 0.00000
70 Torsion 1 9 10 15 102.53140 -0.00002
71 Torsion 1 9 10 16 -18.01447 0.00003
72 Torsion 1 9 10 17 -136.10259 0.00002
73 Torsion 1 9 11 20 9.26971 -0.00001
74 Torsion 1 9 11 21 -171.96968 0.00000
75 Torsion 2 1 6 5 -2.54389 0.00000
76 Torsion 2 1 6 14 177.30840 0.00001
77 Torsion 2 1 9 10 -77.42583 0.00000
78 Torsion 2 1 9 11 89.81366 0.00003
79 Torsion 2 3 4 5 -1.91271 0.00000
80 Torsion 2 3 4 13 178.51979 0.00001
81 Torsion 3 2 1 6 -0.03771 0.00000
82 Torsion 3 2 1 9 179.96000 0.00000
83 Torsion 3 2 12 23 147.46105 -0.00002
84 Torsion 3 2 12 24 -31.89631 -0.00002
85 Torsion 3 4 5 6 -0.52867 0.00000
86 Torsion 3 4 5 8 179.57895 -0.00002
87 Torsion 3 4 13 22 -178.53513 0.00000
88 Torsion 4 3 2 12 -177.90708 0.00000
89 Torsion 4 5 6 14 -176.98758 -0.00001
90 Torsion 5 4 3 7 178.72464 0.00000
91 Torsion 5 4 13 22 1.91425 0.00001
92 Torsion 5 6 1 9 177.45834 0.00000
93 Torsion 5 6 14 18 -38.45899 0.00000
94 Torsion 5 6 14 19 139.44483 0.00001
95 Torsion 6 1 2 12 -179.89882 -0.00001
96 Torsion 6 1 9 10 102.57175 0.00000
97 Torsion 6 1 9 11 -90.18875 0.00003
98 Torsion 6 5 4 13 179.01209 -0.00001
99 Torsion 7 3 2 12 1.45779 0.00001
100 Torsion 7 3 4 13 -0.84286 0.00000
101 Torsion 8 5 4 13 -0.88028 -0.00002
102 Torsion 8 5 6 14 2.90767 0.00001
103 Torsion 9 1 2 12 0.09890 -0.00001
104 Torsion 9 1 6 14 -2.68937 0.00001
105 Torsion 10 9 11 20 177.28980 0.00002
106 Torsion 10 9 11 21 -3.94959 0.00002
107 Torsion 11 9 10 15 -64.58011 -0.00004
108 Torsion 11 9 10 16 174.87402 0.00001
109 Torsion 11 9 10 17 56.78590 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.30489E-07
Largest S eigenvalue : 6.03453E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.30D-07 5.32D-07 5.43D-07 2.08D-06 4.18D-06 6.03D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 10408.7
Time prior to 1st pass: 10408.7
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317821361 -2.44D+03 1.83D-05 1.15D-05 10434.0
d= 0,ls=0.0,diis 2 -1015.9317838725 -1.74D-06 3.09D-06 5.60D-07 10455.6
d= 0,ls=0.0,diis 3 -1015.9317836527 2.20D-07 2.26D-06 3.04D-06 10477.2
Total DFT energy = -1015.931783652678
One electron energy = -4216.896275564475
Coulomb energy = 1904.465565412580
Exchange-Corr. energy = -127.865890222628
Nuclear repulsion energy = 1424.364816721844
Numeric. integr. density = 131.999972197541
Total iterative time = 68.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023628D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452891 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273945D+00
MO Center= 2.0D+00, -2.6D-02, -8.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.366539 14 N s 404 0.249437 18 O s
433 0.250381 19 O s 349 0.163234 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273294D+00
MO Center= -2.1D+00, 2.7D-01, 4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.366694 12 N s 530 0.251998 23 O s
559 0.247906 24 O s 291 0.159750 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262461D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400655 11 N s 491 0.250231 21 O s
462 0.239530 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130042D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505039 13 O s 320 0.349297 13 O s
312 -0.171466 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101534D+00
MO Center= 2.5D+00, -6.3D-02, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.353233 18 O s 433 -0.353002 19 O s
408 0.242672 18 O s 437 -0.242375 19 O s
347 -0.156633 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100549D+00
MO Center= -2.7D+00, 3.2D-01, 5.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353784 24 O s 530 -0.350707 23 O s
534 -0.246547 23 O s 563 0.245547 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080800D+00
MO Center= 5.8D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350652 21 O s 462 -0.347385 20 O s
466 -0.256638 20 O s 495 0.253781 21 O s
260 0.202915 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015807D+00
MO Center= 9.6D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401723 9 N s 204 0.243717 9 N s
6 0.179157 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415089D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220362 6 C s 35 0.213986 2 C s
122 0.184639 5 C s 64 0.180066 3 C s
200 -0.156023 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768557D-01
MO Center= -1.6D-01, -7.4D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262424 2 C s 151 -0.256373 6 C s
353 0.165082 14 N s 64 0.163797 3 C s
295 -0.162278 12 N s 122 -0.156960 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349187D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278836 4 C s 6 -0.179632 1 C s
64 0.171412 3 C s 122 0.171415 5 C s
Vector 30 Occ=2.000000D+00 E=-7.737200D-01
MO Center= 1.1D-03, 1.0D+00, -4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.195068 11 N s 229 -0.192763 10 C s
6 -0.177114 1 C s
Vector 31 Occ=2.000000D+00 E=-7.704344D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.312979 10 C s 6 -0.188859 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563497D-01
MO Center= 4.1D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280845 5 C s 64 -0.261068 3 C s
345 -0.160832 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990451D-01
MO Center= -4.4D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217949 4 C s 318 0.157513 13 O py
Vector 34 Occ=2.000000D+00 E=-6.492248D-01
MO Center= -2.3D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.143825 1 C py 287 0.144262 12 N s
151 0.137136 6 C s
Vector 35 Occ=2.000000D+00 E=-6.391684D-01
MO Center= 1.9D-01, -2.7D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219199 14 N s 408 -0.170786 18 O s
404 -0.166412 18 O s 437 -0.165192 19 O s
433 -0.160268 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186803D-01
MO Center= 5.8D-02, -9.4D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154909 19 O s
Vector 37 Occ=2.000000D+00 E=-5.975375D-01
MO Center= -3.7D-01, -3.6D-01, -7.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.219479 9 N s 534 -0.173208 23 O s
266 -0.155672 11 N s 530 -0.151124 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867496D-01
MO Center= 5.8D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.302890 9 N s 466 -0.258262 20 O s
462 -0.238321 20 O s 258 0.233680 11 N s
495 -0.228452 21 O s 491 -0.204980 21 O s
266 -0.192222 11 N s 262 0.155208 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802503D-01
MO Center= 3.6D-02, -8.1D-03, -3.6D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.202460 9 N s 353 0.162230 14 N s
290 0.153391 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731635D-01
MO Center= -7.0D-01, -3.2D-01, 3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.199256 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.668165D-01
MO Center= 1.3D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.270773 11 N px 255 0.178534 11 N px
263 0.165079 11 N px
Vector 42 Occ=2.000000D+00 E=-5.636459D-01
MO Center= 1.7D+00, -1.3D-01, -7.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241655 14 N pz 435 0.167610 19 O py
437 0.162594 19 O s 408 -0.160893 18 O s
344 0.159032 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583452D-01
MO Center= -1.9D+00, -6.8D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238055 24 O s 559 0.200593 24 O s
288 0.179212 12 N px 560 -0.171601 24 O px
Vector 44 Occ=2.000000D+00 E=-5.548039D-01
MO Center= -6.0D-02, 1.6D+00, 2.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178001 21 O s
Vector 45 Occ=2.000000D+00 E=-5.491918D-01
MO Center= 9.8D-01, -8.6D-02, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202775 14 N py 437 -0.190212 19 O s
408 0.164055 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311251D-01
MO Center= 6.5D-02, -3.7D-01, 6.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.160787 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159293D-01
MO Center= -2.4D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.169772 20 O s 495 -0.166266 21 O s
260 0.156594 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870528D-01
MO Center= -5.8D-01, -3.8D-01, -6.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.156149 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804919D-01
MO Center= -3.2D-01, -2.5D+00, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.231799 13 O pz 101 -0.216488 4 C s
16 -0.208153 1 C py 323 0.201487 13 O pz
96 0.200295 4 C pz 266 0.188060 11 N s
315 0.157928 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.721601D-01
MO Center= -6.3D-02, -8.8D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.138511 10 C px 65 0.135224 3 C px
186 0.129286 8 H s
Vector 51 Occ=2.000000D+00 E=-4.577607D-01
MO Center= -3.7D-01, 1.1D+00, -7.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.191128 10 C px 370 -0.169363 15 H s
Vector 52 Occ=2.000000D+00 E=-4.442139D-01
MO Center= -2.3D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222797 10 C py 380 -0.205762 16 H s
266 0.174825 11 N s 390 0.170719 17 H s
227 0.159592 10 C py 235 0.151412 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360524D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255617 13 O px 320 -0.221099 13 O s
321 0.200741 13 O px 313 0.179112 13 O px
94 -0.169335 4 C px 98 -0.161627 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148664D-01
MO Center= -2.0D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.257482 11 N s 319 -0.224933 13 O pz
101 -0.208192 4 C s 323 -0.200357 13 O pz
16 -0.187700 1 C py 9 0.160125 1 C pz
154 0.154929 6 C pz 315 -0.153604 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612334D-01
MO Center= -2.3D-02, -6.2D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.191638 18 O py 561 0.179585 24 O py
410 0.173788 18 O py 565 0.163626 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568700D-01
MO Center= 2.2D+00, 1.8D-01, -9.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.312665 1 C py 436 0.245623 19 O pz
101 0.236090 4 C s 440 0.227106 19 O pz
407 -0.219231 18 O pz 160 -0.211946 6 C px
411 -0.194975 18 O pz 155 -0.171188 6 C s
432 0.169526 19 O pz 406 -0.155112 18 O py
Vector 57 Occ=2.000000D+00 E=-3.557065D-01
MO Center= -2.0D+00, 5.3D-01, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.224695 23 O pz 531 -0.215833 23 O px
537 0.209141 23 O pz 535 -0.202533 23 O px
529 0.155773 23 O pz 562 -0.153604 24 O pz
527 -0.151363 23 O px
Vector 58 Occ=2.000000D+00 E=-3.528233D-01
MO Center= -1.3D+00, 3.8D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.217133 12 N s 44 0.205751 2 C px
562 0.199289 24 O pz 16 0.194002 1 C py
566 0.184536 24 O pz 434 0.179920 19 O px
45 -0.169525 2 C py 438 0.166711 19 O px
353 0.159786 14 N s 101 0.154885 4 C s
Vector 59 Occ=2.000000D+00 E=-3.500958D-01
MO Center= 8.4D-01, 2.3D-01, -5.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.225458 19 O px 438 0.210289 19 O px
160 -0.170371 6 C px 430 0.157911 19 O px
407 -0.153378 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.445834D-01
MO Center= 4.8D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.406681 9 N s 494 0.279870 21 O pz
498 0.254500 21 O pz 16 -0.227890 1 C py
465 0.209898 20 O pz 490 0.196232 21 O pz
101 -0.190977 4 C s 469 0.181367 20 O pz
461 0.150505 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362292D-01
MO Center= -3.2D-01, -5.8D-02, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.213649 24 O py 565 0.193011 24 O py
406 -0.178125 18 O py 531 0.174209 23 O px
535 0.162873 23 O px 410 -0.158183 18 O py
434 0.152967 19 O px
Vector 62 Occ=2.000000D+00 E=-3.279865D-01
MO Center= 4.2D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.283454 20 O px 492 0.283673 21 O px
467 -0.257318 20 O px 496 0.256727 21 O px
459 -0.195102 20 O px 488 0.195189 21 O px
101 0.169581 4 C s 208 -0.165144 9 N s
16 0.156233 1 C py
Vector 63 Occ=2.000000D+00 E=-3.200799D-01
MO Center= -1.4D-02, -6.4D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.164480 11 N s 434 -0.156322 19 O px
38 -0.154153 2 C pz 125 0.151932 5 C pz
208 -0.150018 9 N s 438 -0.150405 19 O px
Vector 64 Occ=2.000000D+00 E=-3.179257D-01
MO Center= 3.7D-01, 7.6D-01, 9.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.239474 20 O py 468 0.213471 20 O py
494 -0.209435 21 O pz 10 0.198995 1 C s
498 -0.196790 21 O pz 266 -0.193077 11 N s
460 0.168145 20 O py 469 0.161783 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.977945D-01
MO Center= 8.4D-02, 1.2D+00, 3.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.305158 9 N px 205 0.298861 9 N px
197 0.205486 9 N px 11 -0.165780 1 C px
Vector 66 Occ=2.000000D+00 E=-2.916456D-01
MO Center= 3.4D-02, -3.0D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174240 1 C pz 319 0.166503 13 O pz
323 0.159709 13 O pz 494 -0.158783 21 O pz
498 -0.151999 21 O pz
Vector 67 Occ=0.000000D+00 E=-1.324872D-01
MO Center= -7.1D-01, -5.3D-01, -5.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.278861 1 C py 101 0.210512 4 C s
294 -0.208001 12 N pz 129 -0.192316 5 C pz
71 0.183968 3 C pz 290 -0.184395 12 N pz
266 -0.179106 11 N s 133 -0.168938 5 C pz
537 0.167592 23 O pz 162 0.163542 6 C pz
Vector 68 Occ=0.000000D+00 E=-1.251881D-01
MO Center= 5.4D-01, -8.4D-02, -4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.239041 1 C py 352 -0.234047 14 N pz
13 0.225779 1 C pz 101 0.218798 4 C s
348 -0.203720 14 N pz 411 0.182866 18 O pz
266 -0.181897 11 N s 294 -0.175708 12 N pz
440 0.170476 19 O pz 44 0.161644 2 C px
Vector 69 Occ=0.000000D+00 E=-6.563811D-02
MO Center= 4.9D-01, 1.5D+00, 8.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.468779 14 N s 263 0.395177 11 N px
259 0.334013 11 N px 496 -0.240831 21 O px
160 -0.238113 6 C px 467 -0.234360 20 O px
255 0.223730 11 N px 492 -0.205363 21 O px
392 -0.202054 17 H s 295 -0.198281 12 N s
Vector 70 Occ=0.000000D+00 E=-6.103463D-02
MO Center= 1.8D-01, -6.3D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.398826 1 C py 100 -0.337189 4 C pz
17 -0.329257 1 C pz 160 -0.299206 6 C px
208 -0.289012 9 N s 266 0.255074 11 N s
162 0.248989 6 C pz 96 -0.234804 4 C pz
13 -0.232048 1 C pz 101 0.231337 4 C s
Vector 71 Occ=0.000000D+00 E=-5.587652D-02
MO Center= -5.1D-01, -8.1D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.490924 6 C pz 133 -0.459256 5 C pz
42 -0.339110 2 C pz 46 -0.314702 2 C pz
353 0.280284 14 N s 158 0.268033 6 C pz
129 -0.265304 5 C pz 75 0.223715 3 C pz
38 -0.221456 2 C pz 294 0.204750 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.068268D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.224390 8 H s 518 1.072959 22 H s
131 -0.878274 5 C px 101 -0.670601 4 C s
517 0.626981 22 H s 160 0.543165 6 C px
103 0.509966 4 C py 295 -0.507380 12 N s
44 -0.463189 2 C px 97 -0.422934 4 C s
Vector 73 Occ=0.000000D+00 E=-1.216197D-02
MO Center= -9.1D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.192678 10 C s 382 -2.169194 16 H s
208 -1.292095 9 N s 178 -1.277729 7 H s
233 1.107467 10 C s 73 -1.014286 3 C px
353 0.874413 14 N s 44 0.836965 2 C px
160 -0.838371 6 C px 392 -0.725877 17 H s
Vector 74 Occ=0.000000D+00 E= 2.373692D-03
MO Center= 6.1D-01, -2.0D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.549401 8 H s 131 -2.811795 5 C px
178 -2.578803 7 H s 73 -2.515908 3 C px
16 -2.288600 1 C py 101 -1.868680 4 C s
15 -1.661641 1 C px 208 1.616589 9 N s
237 -1.618763 10 C s 160 1.470616 6 C px
Vector 75 Occ=0.000000D+00 E= 5.853416D-03
MO Center= -2.3D+00, -1.9D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.973743 7 H s 73 2.769577 3 C px
72 -1.508775 3 C s 44 -1.432322 2 C px
15 1.408674 1 C px 101 -1.160926 4 C s
382 -1.138181 16 H s 353 1.062929 14 N s
131 1.022986 5 C px 160 -0.979575 6 C px
Vector 76 Occ=0.000000D+00 E= 1.101392D-02
MO Center= 2.5D-01, 3.6D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.754095 10 C s 188 3.295981 8 H s
160 2.746374 6 C px 131 -2.673992 5 C px
353 -1.757675 14 N s 372 -1.514597 15 H s
392 -1.424321 17 H s 295 -1.366652 12 N s
103 -1.359493 4 C py 518 -1.352849 22 H s
Vector 77 Occ=0.000000D+00 E= 2.727213D-02
MO Center= 1.9D-01, 6.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.094202 16 H s 295 2.617745 12 N s
208 -2.053964 9 N s 17 2.035622 1 C pz
392 -1.781109 17 H s 46 -1.515779 2 C pz
160 -1.370897 6 C px 211 -1.371998 9 N pz
269 -1.344195 11 N pz 372 -1.280227 15 H s
Vector 78 Occ=0.000000D+00 E= 3.311503D-02
MO Center= -2.9D-01, 6.0D-01, -9.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.105968 2 C px 160 2.892071 6 C px
295 2.710643 12 N s 392 2.562881 17 H s
353 -2.073668 14 N s 45 -1.922801 2 C py
372 -1.872463 15 H s 178 1.561177 7 H s
188 -1.559954 8 H s 103 -1.031732 4 C py
Vector 79 Occ=0.000000D+00 E= 3.794458D-02
MO Center= -6.2D-01, -8.8D-02, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.353575 15 H s 162 1.820736 6 C pz
16 1.744437 1 C py 133 -1.528946 5 C pz
382 -1.501557 16 H s 101 1.437133 4 C s
295 -1.210591 12 N s 46 1.143422 2 C pz
208 -1.105680 9 N s 392 -1.076000 17 H s
Vector 80 Occ=0.000000D+00 E= 5.008322D-02
MO Center= -4.0D-01, 2.4D-02, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.260400 10 C s 103 3.715136 4 C py
44 -3.201952 2 C px 101 -2.936906 4 C s
132 -2.799614 5 C py 16 -2.580262 1 C py
188 -2.208298 8 H s 15 2.175254 1 C px
518 2.076996 22 H s 372 -1.955598 15 H s
Vector 81 Occ=0.000000D+00 E= 5.632120D-02
MO Center= 3.7D-01, -2.4D+00, -9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.571396 6 C px 15 -2.784784 1 C px
132 2.651922 5 C py 518 2.412632 22 H s
372 2.347579 15 H s 103 2.291956 4 C py
44 2.248219 2 C px 392 -2.225852 17 H s
208 2.081623 9 N s 324 1.780939 13 O s
Vector 82 Occ=0.000000D+00 E= 6.040284D-02
MO Center= 2.6D-01, -6.4D-01, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.013867 6 C px 188 -3.277306 8 H s
353 -3.178849 14 N s 16 -3.093270 1 C py
237 3.015356 10 C s 208 2.957555 9 N s
392 -2.516355 17 H s 15 -2.481882 1 C px
178 -2.286018 7 H s 43 2.161563 2 C s
Vector 83 Occ=0.000000D+00 E= 6.764442D-02
MO Center= -8.8D-01, -1.2D+00, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.940541 1 C py 237 -3.769806 10 C s
295 -3.765695 12 N s 266 -3.390464 11 N s
101 3.259910 4 C s 103 3.093372 4 C py
44 -2.982736 2 C px 162 2.826173 6 C pz
46 2.663875 2 C pz 45 2.545761 2 C py
Vector 84 Occ=0.000000D+00 E= 7.072281D-02
MO Center= -6.7D-02, -8.3D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.518417 1 C py 295 -3.075813 12 N s
353 1.996660 14 N s 372 -1.933369 15 H s
46 1.892107 2 C pz 103 1.809879 4 C py
101 1.699506 4 C s 162 1.658406 6 C pz
75 -1.591731 3 C pz 266 1.555483 11 N s
Vector 85 Occ=0.000000D+00 E= 7.463730D-02
MO Center= 7.4D-02, -1.2D+00, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.716038 5 C py 188 2.970289 8 H s
295 -2.947475 12 N s 44 -2.543990 2 C px
266 -2.550575 11 N s 392 2.393511 17 H s
16 2.307703 1 C py 382 -2.287654 16 H s
101 2.254812 4 C s 161 -2.185790 6 C py
Vector 86 Occ=0.000000D+00 E= 8.184169D-02
MO Center= -5.6D-02, 9.5D-02, -4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.562983 1 C py 160 -4.585014 6 C px
208 -3.340127 9 N s 101 3.080079 4 C s
73 -2.436245 3 C px 178 -2.345068 7 H s
132 2.241966 5 C py 382 2.170866 16 H s
103 2.003334 4 C py 43 -1.762706 2 C s
Vector 87 Occ=0.000000D+00 E= 8.746471D-02
MO Center= -2.1D-03, -1.0D+00, -8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.605714 10 C s 16 -5.179844 1 C py
101 -4.181033 4 C s 208 -3.362430 9 N s
104 2.615768 4 C pz 266 2.429122 11 N s
239 -2.032151 10 C py 17 1.781628 1 C pz
269 -1.703043 11 N pz 178 -1.640375 7 H s
Vector 88 Occ=0.000000D+00 E= 8.978814D-02
MO Center= -8.5D-01, -1.1D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.638222 14 N s 295 -4.497731 12 N s
131 3.597910 5 C px 160 -3.422875 6 C px
237 3.412102 10 C s 162 3.109036 6 C pz
567 3.063945 24 O s 188 -2.925588 8 H s
208 -2.644974 9 N s 102 -2.513533 4 C px
Vector 89 Occ=0.000000D+00 E= 9.419294D-02
MO Center= 3.2D-01, -1.1D+00, -6.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.555758 1 C py 101 7.595826 4 C s
353 -6.947407 14 N s 266 -6.763389 11 N s
188 -6.514036 8 H s 103 6.211744 4 C py
208 -6.215917 9 N s 131 4.930394 5 C px
44 4.767423 2 C px 161 3.727541 6 C py
Vector 90 Occ=0.000000D+00 E= 9.805848D-02
MO Center= -5.6D-01, -2.6D-01, -8.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.221111 10 C s 15 -6.225226 1 C px
16 -5.587164 1 C py 73 -4.690714 3 C px
178 -4.498440 7 H s 101 -4.439043 4 C s
131 -4.386136 5 C px 160 4.234593 6 C px
74 -3.873574 3 C py 44 3.554029 2 C px
Vector 91 Occ=0.000000D+00 E= 1.032808D-01
MO Center= 7.0D-02, -1.3D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.154165 5 C px 73 6.920914 3 C px
178 5.962832 7 H s 188 -5.375126 8 H s
160 -3.627824 6 C px 74 3.393288 3 C py
102 -3.364651 4 C px 15 3.104102 1 C px
208 -3.035311 9 N s 237 2.607343 10 C s
Vector 92 Occ=0.000000D+00 E= 1.070161D-01
MO Center= 3.0D-01, 1.1D-01, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.991331 18 O s 266 3.911408 11 N s
295 3.300165 12 N s 353 -3.198928 14 N s
237 -2.796253 10 C s 101 -2.768662 4 C s
354 -2.741081 14 N px 355 2.465229 14 N py
46 -2.331418 2 C pz 470 -2.301108 20 O s
Vector 93 Occ=0.000000D+00 E= 1.110609D-01
MO Center= -9.2D-01, -4.4D-02, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.620879 10 C s 16 5.901277 1 C py
101 5.416694 4 C s 266 -4.754899 11 N s
74 4.603890 3 C py 178 4.285927 7 H s
211 4.112135 9 N pz 73 3.811500 3 C px
295 3.571805 12 N s 103 -3.465750 4 C py
Vector 94 Occ=0.000000D+00 E= 1.151256D-01
MO Center= -5.5D-01, -8.0D-01, -3.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.134316 10 C s 131 -6.369087 5 C px
101 -6.018216 4 C s 160 5.823568 6 C px
178 5.202082 7 H s 188 5.221947 8 H s
208 -4.756579 9 N s 14 -4.361240 1 C s
266 4.017947 11 N s 295 -4.035908 12 N s
Vector 95 Occ=0.000000D+00 E= 1.167483D-01
MO Center= -2.5D-01, 3.7D-01, -4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.609738 10 C s 266 -3.758358 11 N s
268 3.745033 11 N py 382 -3.730336 16 H s
295 -3.457039 12 N s 499 -3.138151 21 O s
211 2.934931 9 N pz 17 2.794568 1 C pz
45 2.734033 2 C py 103 2.725540 4 C py
Vector 96 Occ=0.000000D+00 E= 1.233104D-01
MO Center= 4.5D-01, 3.7D-02, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.077233 11 N py 470 5.005133 20 O s
353 4.658339 14 N s 101 4.577620 4 C s
16 4.317398 1 C py 237 -4.308986 10 C s
160 -3.776097 6 C px 266 -3.574174 11 N s
15 3.491047 1 C px 499 -3.454303 21 O s
Vector 97 Occ=0.000000D+00 E= 1.298071D-01
MO Center= -4.0D-01, 9.5D-01, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.964360 9 N s 17 -7.596885 1 C pz
266 -6.338630 11 N s 46 5.839684 2 C pz
16 -5.490531 1 C py 162 5.388253 6 C pz
382 -5.091943 16 H s 372 4.386593 15 H s
237 -4.235133 10 C s 75 -4.182339 3 C pz
Vector 98 Occ=0.000000D+00 E= 1.341565D-01
MO Center= 4.6D-02, 4.7D-01, -6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.715972 1 C py 101 17.229823 4 C s
237 -8.981990 10 C s 160 -8.168771 6 C px
208 -7.814969 9 N s 266 -7.510603 11 N s
132 6.867946 5 C py 43 -4.990422 2 C s
159 -4.931208 6 C s 295 4.841915 12 N s
Vector 99 Occ=0.000000D+00 E= 1.354185D-01
MO Center= -9.5D-01, -5.0D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.211210 2 C px 15 -5.771108 1 C px
567 -5.692708 24 O s 73 -5.051437 3 C px
103 -5.042818 4 C py 237 4.850498 10 C s
45 -4.794117 2 C py 538 4.764520 23 O s
132 4.546660 5 C py 296 -4.469472 12 N px
Vector 100 Occ=0.000000D+00 E= 1.367847D-01
MO Center= -2.2D-01, 5.7D-01, -1.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.879298 11 N s 101 -10.433940 4 C s
16 -10.216612 1 C py 208 -8.128726 9 N s
162 5.329514 6 C pz 382 5.282152 16 H s
44 -4.869900 2 C px 269 -4.441836 11 N pz
237 4.135017 10 C s 133 -4.070979 5 C pz
Vector 101 Occ=0.000000D+00 E= 1.468346D-01
MO Center= -6.9D-01, 8.6D-01, -3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.368795 1 C py 208 -10.916955 9 N s
101 10.387616 4 C s 160 -10.056030 6 C px
237 -8.491694 10 C s 353 8.437890 14 N s
15 6.285350 1 C px 74 5.608288 3 C py
43 -5.225348 2 C s 162 4.334022 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.485303D-01
MO Center= -3.0D-01, -3.2D-01, -6.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.456099 1 C py 101 9.788717 4 C s
44 9.436856 2 C px 15 -8.767308 1 C px
132 6.992039 5 C py 160 6.677212 6 C px
237 -6.344357 10 C s 266 -6.374499 11 N s
102 5.879600 4 C px 159 -5.204599 6 C s
Vector 103 Occ=0.000000D+00 E= 1.551956D-01
MO Center= 1.1D-01, 2.6D-02, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.056803 14 N s 160 -7.333279 6 C px
208 -7.205158 9 N s 266 6.924010 11 N s
470 5.832439 20 O s 499 -5.730852 21 O s
268 5.259395 11 N py 103 4.852806 4 C py
237 -4.747693 10 C s 131 4.192289 5 C px
Vector 104 Occ=0.000000D+00 E= 1.557440D-01
MO Center= -3.7D-02, -1.6D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.044960 11 N s 44 6.206710 2 C px
237 -5.644526 10 C s 15 -5.499168 1 C px
208 -5.112001 9 N s 567 -4.841793 24 O s
295 4.445375 12 N s 46 4.113723 2 C pz
188 3.815966 8 H s 296 -3.484568 12 N px
Vector 105 Occ=0.000000D+00 E= 1.577362D-01
MO Center= 4.2D-01, 6.2D-01, -9.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.716476 2 C py 16 -6.570577 1 C py
441 -5.680527 19 O s 101 -5.234801 4 C s
44 -4.990481 2 C px 74 -4.877950 3 C py
392 -4.840499 17 H s 295 -4.437052 12 N s
43 4.211509 2 C s 132 -4.208118 5 C py
Vector 106 Occ=0.000000D+00 E= 1.663774D-01
MO Center= -2.0D-01, 1.6D-01, -2.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.814024 1 C py 101 13.624599 4 C s
295 -9.397810 12 N s 266 -8.352524 11 N s
74 8.283765 3 C py 132 7.769904 5 C py
160 -5.882895 6 C px 103 -5.548515 4 C py
237 -5.175956 10 C s 441 -5.097951 19 O s
Vector 107 Occ=0.000000D+00 E= 1.722048D-01
MO Center= 7.0D-01, 4.1D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.728719 18 O s 46 -5.985528 2 C pz
208 -5.418050 9 N s 266 5.296400 11 N s
538 -4.673843 23 O s 355 4.178360 14 N py
441 -3.882507 19 O s 237 -3.600248 10 C s
356 -3.339753 14 N pz 295 3.252485 12 N s
Vector 108 Occ=0.000000D+00 E= 1.769684D-01
MO Center= -7.3D-01, -7.0D-02, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.780807 9 N s 160 11.525995 6 C px
353 -9.548759 14 N s 266 -8.740417 11 N s
17 -6.636206 1 C pz 15 -4.967966 1 C px
211 4.798167 9 N pz 412 4.176946 18 O s
162 4.052313 6 C pz 268 3.865801 11 N py
Vector 109 Occ=0.000000D+00 E= 1.814352D-01
MO Center= -4.0D-01, -1.2D+00, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 18.948234 12 N s 44 12.863970 2 C px
45 -9.642860 2 C py 103 -8.700539 4 C py
46 -7.634475 2 C pz 74 7.505353 3 C py
17 6.697642 1 C pz 353 -6.416909 14 N s
162 -6.284637 6 C pz 160 5.947434 6 C px
Vector 110 Occ=0.000000D+00 E= 1.821298D-01
MO Center= -2.9D-01, -7.0D-01, 3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 18.488770 12 N s 266 -13.980388 11 N s
16 13.059729 1 C py 44 12.275669 2 C px
101 12.128581 4 C s 237 -8.410661 10 C s
103 6.625751 4 C py 159 -6.328559 6 C s
43 -5.954580 2 C s 46 -5.651467 2 C pz
Vector 111 Occ=0.000000D+00 E= 1.855469D-01
MO Center= -2.2D-01, -8.7D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.808144 1 C py 17 10.673455 1 C pz
208 -10.173859 9 N s 15 8.174766 1 C px
101 8.191118 4 C s 46 -6.936582 2 C pz
162 -6.719634 6 C pz 160 -6.503744 6 C px
355 -5.391238 14 N py 44 -4.913034 2 C px
Vector 112 Occ=0.000000D+00 E= 1.861602D-01
MO Center= -1.7D-01, -5.8D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.122264 14 N s 160 -11.959532 6 C px
162 7.053851 6 C pz 161 -6.131031 6 C py
295 -5.736632 12 N s 132 5.568012 5 C py
74 5.139312 3 C py 16 4.887395 1 C py
43 -4.819014 2 C s 44 -4.813077 2 C px
Vector 113 Occ=0.000000D+00 E= 1.961449D-01
MO Center= -1.6D-01, 6.2D-01, -4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.831970 10 C s 266 13.799031 11 N s
101 -12.874656 4 C s 16 -12.140642 1 C py
208 -11.216094 9 N s 160 10.815835 6 C px
353 -10.181484 14 N s 162 -7.856721 6 C pz
132 -6.450667 5 C py 17 5.878580 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085464D-01
MO Center= 8.4D-01, -2.3D-01, 5.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.970829 1 C py 101 17.655185 4 C s
353 -17.462566 14 N s 266 -12.298037 11 N s
237 -9.701737 10 C s 160 7.878216 6 C px
72 7.804209 3 C s 132 7.592081 5 C py
295 -7.547524 12 N s 268 7.193781 11 N py
Vector 115 Occ=0.000000D+00 E= 2.097022D-01
MO Center= 1.6D-01, -9.0D-02, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.503461 1 C py 101 9.318326 4 C s
208 -7.269564 9 N s 237 -5.800558 10 C s
160 -4.671512 6 C px 74 4.622780 3 C py
132 4.343601 5 C py 15 3.590784 1 C px
382 -3.376430 16 H s 355 -3.086453 14 N py
Vector 116 Occ=0.000000D+00 E= 2.147390D-01
MO Center= -8.5D-02, -2.2D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.025787 1 C pz 16 -8.951417 1 C py
101 -7.647140 4 C s 295 -7.150569 12 N s
266 6.330550 11 N s 46 -5.893954 2 C pz
162 -5.821528 6 C pz 44 -5.724976 2 C px
353 4.861907 14 N s 209 -3.951582 9 N px
Vector 117 Occ=0.000000D+00 E= 2.191110D-01
MO Center= 3.4D-01, -7.0D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.441802 2 C px 295 9.548695 12 N s
15 -7.060843 1 C px 45 -5.541591 2 C py
16 5.395941 1 C py 188 -5.279078 8 H s
131 4.975644 5 C px 46 -4.939578 2 C pz
159 -4.874555 6 C s 160 4.740198 6 C px
Vector 118 Occ=0.000000D+00 E= 2.245088D-01
MO Center= 3.1D-02, -3.9D-01, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.299731 1 C py 101 12.041389 4 C s
44 8.838039 2 C px 266 -7.246373 11 N s
74 6.884546 3 C py 353 6.302586 14 N s
237 -6.159999 10 C s 159 -5.291287 6 C s
208 -5.119783 9 N s 162 4.586620 6 C pz
Vector 119 Occ=0.000000D+00 E= 2.278997D-01
MO Center= -9.3D-02, -2.1D-01, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.862611 1 C py 17 -8.795967 1 C pz
266 -7.817388 11 N s 46 7.442626 2 C pz
15 -7.330358 1 C px 101 6.761260 4 C s
44 5.272775 2 C px 160 5.180636 6 C px
159 -5.147805 6 C s 178 4.767190 7 H s
Vector 120 Occ=0.000000D+00 E= 2.312286D-01
MO Center= -3.4D-01, 5.4D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.089679 14 N s 160 -8.071693 6 C px
237 7.989243 10 C s 17 -6.041942 1 C pz
161 -5.306729 6 C py 162 5.130719 6 C pz
470 -5.147412 20 O s 295 4.787542 12 N s
268 -4.572506 11 N py 240 4.364236 10 C pz
Vector 121 Occ=0.000000D+00 E= 2.395962D-01
MO Center= -2.2D-01, 7.3D-03, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.518739 6 C px 16 -11.390684 1 C py
353 -9.145122 14 N s 15 -9.095237 1 C px
101 -8.777075 4 C s 131 -6.522968 5 C px
43 6.147204 2 C s 161 4.361417 6 C py
44 4.140887 2 C px 132 -3.838263 5 C py
Vector 122 Occ=0.000000D+00 E= 2.429308D-01
MO Center= -6.7D-01, -1.2D+00, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.723694 1 C py 237 -11.553882 10 C s
45 10.268319 2 C py 103 8.896667 4 C py
101 8.330427 4 C s 297 -5.818067 12 N py
132 5.294147 5 C py 208 -5.299108 9 N s
74 -5.188628 3 C py 538 3.928406 23 O s
Vector 123 Occ=0.000000D+00 E= 2.496739D-01
MO Center= -8.7D-01, 2.3D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.300235 2 C px 15 -10.136421 1 C px
101 9.034569 4 C s 16 8.879886 1 C py
237 -7.731885 10 C s 73 -6.333268 3 C px
132 5.170668 5 C py 266 -4.917539 11 N s
296 -4.351974 12 N px 161 -4.085548 6 C py
Vector 124 Occ=0.000000D+00 E= 2.512324D-01
MO Center= -5.6D-01, -5.2D-03, -9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.838474 10 C s 17 10.053672 1 C pz
16 -9.058895 1 C py 162 -8.574462 6 C pz
101 -8.367471 4 C s 297 -7.110865 12 N py
295 -6.891153 12 N s 538 6.376395 23 O s
74 -5.646038 3 C py 131 -5.217327 5 C px
Vector 125 Occ=0.000000D+00 E= 2.584481D-01
MO Center= 3.1D-01, -1.1D+00, -9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.924386 11 N s 16 -14.963326 1 C py
101 -14.449447 4 C s 132 -11.734643 5 C py
17 -8.659939 1 C pz 43 7.614851 2 C s
74 -7.378011 3 C py 237 -6.576586 10 C s
160 6.489079 6 C px 159 6.341598 6 C s
Vector 126 Occ=0.000000D+00 E= 2.605360D-01
MO Center= 1.2D-01, -1.9D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.906969 1 C py 101 21.253913 4 C s
208 -19.964422 9 N s 17 12.401913 1 C pz
160 -12.186280 6 C px 15 11.622651 1 C px
237 -11.480112 10 C s 131 10.948976 5 C px
74 9.863784 3 C py 46 -9.310732 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.624062D-01
MO Center= -2.4D-01, -5.2D-01, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.296281 1 C py 101 14.580763 4 C s
237 -10.438656 10 C s 295 -8.343218 12 N s
266 -8.229549 11 N s 132 7.052346 5 C py
45 6.143646 2 C py 208 -5.377827 9 N s
15 -4.962131 1 C px 14 4.729242 1 C s
Vector 128 Occ=0.000000D+00 E= 2.696733D-01
MO Center= -1.2D-01, 3.6D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.276868 10 C s 208 -12.156099 9 N s
266 8.032682 11 N s 44 7.426610 2 C px
295 7.238500 12 N s 15 -6.546847 1 C px
233 5.381737 10 C s 73 -4.131655 3 C px
161 -3.893091 6 C py 132 3.725174 5 C py
Vector 129 Occ=0.000000D+00 E= 2.774194D-01
MO Center= -2.7D-01, 8.5D-02, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.271539 1 C pz 46 -13.785495 2 C pz
162 -12.083776 6 C pz 295 9.530060 12 N s
353 -8.353250 14 N s 266 -7.655739 11 N s
237 -7.383038 10 C s 16 6.969626 1 C py
101 6.861611 4 C s 15 6.797846 1 C px
Vector 130 Occ=0.000000D+00 E= 2.799888D-01
MO Center= 2.1D-02, -8.9D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.945977 9 N s 44 -6.270757 2 C px
16 -5.236914 1 C py 295 -4.669064 12 N s
297 4.586158 12 N py 103 -4.469201 4 C py
104 4.422427 4 C pz 499 4.412524 21 O s
161 -4.364327 6 C py 266 -4.055470 11 N s
Vector 131 Occ=0.000000D+00 E= 2.869337D-01
MO Center= 8.0D-02, 2.9D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.513298 9 N s 16 -16.107100 1 C py
353 15.322207 14 N s 15 -14.852542 1 C px
101 -13.905760 4 C s 161 -10.929705 6 C py
131 -7.924553 5 C px 355 7.380764 14 N py
160 7.101763 6 C px 233 -6.723370 10 C s
Vector 132 Occ=0.000000D+00 E= 2.905466D-01
MO Center= 2.3D-01, -5.3D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.110683 14 N s 161 -7.739713 6 C py
73 7.457191 3 C px 355 6.883728 14 N py
441 -6.491235 19 O s 14 -6.397862 1 C s
162 6.036757 6 C pz 72 -5.769213 3 C s
237 5.535162 10 C s 178 5.500832 7 H s
Vector 133 Occ=0.000000D+00 E= 2.926872D-01
MO Center= 2.7D-01, -2.2D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.900171 14 N s 16 6.204262 1 C py
208 -6.080437 9 N s 15 -5.292805 1 C px
73 -5.250658 3 C px 155 -5.127236 6 C s
101 4.388373 4 C s 295 -4.324139 12 N s
354 -4.309975 14 N px 238 3.647644 10 C px
Vector 134 Occ=0.000000D+00 E= 2.949235D-01
MO Center= -2.6D-01, -1.4D+00, -9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.753573 5 C px 73 10.701327 3 C px
266 8.722690 11 N s 102 -8.579400 4 C px
188 -7.838578 8 H s 160 -7.586135 6 C px
44 -5.843032 2 C px 208 -5.498958 9 N s
132 -5.341399 5 C py 15 5.136615 1 C px
Vector 135 Occ=0.000000D+00 E= 2.979730D-01
MO Center= -1.1D+00, -7.9D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.462360 1 C py 101 15.765408 4 C s
208 -13.877745 9 N s 15 12.439457 1 C px
295 11.910342 12 N s 160 -10.560158 6 C px
43 -8.958465 2 C s 266 -6.639842 11 N s
237 -6.574078 10 C s 74 6.259786 3 C py
Vector 136 Occ=0.000000D+00 E= 3.020555D-01
MO Center= 4.6D-01, -5.7D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.913756 1 C px 353 -6.666241 14 N s
160 -5.518436 6 C px 44 -5.211179 2 C px
355 5.008054 14 N py 412 4.598494 18 O s
46 3.806657 2 C pz 298 -3.734171 12 N pz
354 3.611207 14 N px 10 -3.421828 1 C s
Vector 137 Occ=0.000000D+00 E= 3.124105D-01
MO Center= 8.8D-01, 5.8D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.786594 11 N s 208 -10.395306 9 N s
353 -7.201173 14 N s 237 5.574603 10 C s
269 -4.446804 11 N pz 101 -3.618334 4 C s
412 3.575484 18 O s 268 -3.344759 11 N py
296 3.203376 12 N px 267 -3.157839 11 N px
Vector 138 Occ=0.000000D+00 E= 3.144604D-01
MO Center= -4.7D-01, 1.0D+00, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.986180 9 N s 266 -12.621044 11 N s
295 8.308493 12 N s 237 -6.808045 10 C s
16 -6.322647 1 C py 46 5.310878 2 C pz
209 5.072724 9 N px 211 5.060368 9 N pz
268 5.032329 11 N py 39 -4.512131 2 C s
Vector 139 Occ=0.000000D+00 E= 3.151442D-01
MO Center= -4.8D-01, -4.2D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.026379 1 C py 101 12.238006 4 C s
160 -10.813756 6 C px 15 10.288364 1 C px
295 10.096474 12 N s 43 -9.963188 2 C s
296 9.540072 12 N px 74 8.078283 3 C py
208 -7.364345 9 N s 353 7.164142 14 N s
Vector 140 Occ=0.000000D+00 E= 3.183197D-01
MO Center= 4.7D-01, -4.2D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.775030 11 N s 210 -7.623144 9 N py
101 -6.982927 4 C s 295 -6.486184 12 N s
354 6.511084 14 N px 161 -6.012064 6 C py
16 -5.834984 1 C py 45 5.834978 2 C py
324 5.804680 13 O s 74 -4.917382 3 C py
Vector 141 Occ=0.000000D+00 E= 3.220653D-01
MO Center= 1.4D-01, 3.1D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.779564 9 N s 266 -12.785709 11 N s
44 9.147280 2 C px 17 -8.907136 1 C pz
15 -8.621188 1 C px 269 7.146891 11 N pz
161 -6.557118 6 C py 45 -6.480927 2 C py
211 6.391568 9 N pz 237 6.336955 10 C s
Vector 142 Occ=0.000000D+00 E= 3.259236D-01
MO Center= 3.8D-01, 7.8D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.838761 11 N s 208 -17.798422 9 N s
211 -12.406132 9 N pz 101 -11.291937 4 C s
161 -10.701066 6 C py 268 -8.771189 11 N py
269 -8.386070 11 N pz 103 -6.869461 4 C py
210 -5.778692 9 N py 14 -5.692132 1 C s
Vector 143 Occ=0.000000D+00 E= 3.317712D-01
MO Center= 1.0D-01, 1.4D+00, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.897263 11 N s 237 -7.991931 10 C s
295 7.494187 12 N s 101 -6.659301 4 C s
211 -6.437578 9 N pz 16 -5.317243 1 C py
160 5.343376 6 C px 131 -4.806622 5 C px
240 -3.871635 10 C pz 132 -3.719004 5 C py
Vector 144 Occ=0.000000D+00 E= 3.356882D-01
MO Center= -5.3D-01, 1.4D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.671942 9 N py 237 -13.105738 10 C s
101 11.417282 4 C s 266 -10.642096 11 N s
353 8.728478 14 N s 160 -8.174000 6 C px
45 7.959132 2 C py 10 7.815506 1 C s
44 7.567797 2 C px 16 7.107793 1 C py
Vector 145 Occ=0.000000D+00 E= 3.397316D-01
MO Center= -4.9D-01, -7.8D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.154411 3 C py 266 5.692976 11 N s
15 4.995731 1 C px 295 -4.868490 12 N s
160 -4.531008 6 C px 355 -4.383861 14 N py
162 -4.290116 6 C pz 353 -4.300065 14 N s
441 4.261157 19 O s 45 -3.835710 2 C py
Vector 146 Occ=0.000000D+00 E= 3.471227D-01
MO Center= 8.2D-01, -2.3D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 41.009028 11 N s 101 -30.078171 4 C s
16 -28.137944 1 C py 160 15.145396 6 C px
211 -10.778052 9 N pz 14 -10.281489 1 C s
43 9.123934 2 C s 132 -7.740223 5 C py
297 7.609468 12 N py 45 -7.350448 2 C py
Vector 147 Occ=0.000000D+00 E= 3.486041D-01
MO Center= -2.0D-01, -2.3D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.816031 1 C py 101 17.885416 4 C s
237 -15.145815 10 C s 266 -11.912220 11 N s
44 9.096164 2 C px 353 8.816112 14 N s
15 -8.511811 1 C px 159 -7.868628 6 C s
103 6.720918 4 C py 208 -6.541771 9 N s
Vector 148 Occ=0.000000D+00 E= 3.556855D-01
MO Center= 6.7D-01, -4.3D-01, 7.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.883710 1 C py 160 -14.453968 6 C px
208 -8.730269 9 N s 101 8.404836 4 C s
43 -6.512519 2 C s 103 6.067053 4 C py
15 5.516592 1 C px 131 5.496441 5 C px
353 5.489610 14 N s 324 5.420312 13 O s
Vector 149 Occ=0.000000D+00 E= 3.612745D-01
MO Center= -1.1D+00, 1.5D-02, -9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.247511 2 C px 16 15.662525 1 C py
266 13.803819 11 N s 208 -11.118414 9 N s
15 -10.871373 1 C px 45 -10.711931 2 C py
353 10.733412 14 N s 159 -9.997994 6 C s
74 6.894857 3 C py 296 -6.123240 12 N px
Vector 150 Occ=0.000000D+00 E= 3.630097D-01
MO Center= 2.7D-01, 7.6D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.919753 11 N s 208 -21.229620 9 N s
211 -14.061509 9 N pz 295 11.233319 12 N s
101 -9.274130 4 C s 45 -9.061516 2 C py
160 -8.977412 6 C px 268 -8.952885 11 N py
353 8.542738 14 N s 14 -7.170101 1 C s
Vector 151 Occ=0.000000D+00 E= 3.688007D-01
MO Center= 1.9D-01, 2.3D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.229404 1 C py 101 12.245427 4 C s
237 -11.764304 10 C s 208 -9.697014 9 N s
45 8.470199 2 C py 160 -8.016780 6 C px
103 6.236775 4 C py 353 5.794813 14 N s
412 -5.518267 18 O s 210 -5.144409 9 N py
Vector 152 Occ=0.000000D+00 E= 3.712455D-01
MO Center= -3.4D-02, 3.0D-01, -9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.150098 4 C py 266 -12.822662 11 N s
16 12.419059 1 C py 297 -11.099375 12 N py
161 10.501316 6 C py 538 9.458668 23 O s
295 -9.123612 12 N s 101 8.794885 4 C s
45 6.246689 2 C py 74 -5.632198 3 C py
Vector 153 Occ=0.000000D+00 E= 3.782430D-01
MO Center= -2.5D-01, -4.1D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.090014 1 C py 295 -12.791611 12 N s
103 11.933937 4 C py 45 11.865426 2 C py
208 -8.577004 9 N s 101 7.890839 4 C s
74 -7.229849 3 C py 268 6.459822 11 N py
355 -6.279686 14 N py 44 -6.064410 2 C px
Vector 154 Occ=0.000000D+00 E= 3.835812D-01
MO Center= 1.4D-01, 8.9D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 32.928079 1 C py 101 32.977542 4 C s
266 -28.066689 11 N s 208 -25.468685 9 N s
103 13.904292 4 C py 45 12.326468 2 C py
237 -12.190899 10 C s 72 11.309750 3 C s
14 10.992144 1 C s 353 -10.377942 14 N s
Vector 155 Occ=0.000000D+00 E= 3.890417D-01
MO Center= 9.2D-02, 7.8D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 48.816612 11 N s 101 -35.441539 4 C s
16 -29.607168 1 C py 208 -19.036880 9 N s
237 17.742560 10 C s 211 -17.559144 9 N pz
268 -13.580586 11 N py 132 -12.956223 5 C py
44 -12.291833 2 C px 14 -11.742114 1 C s
Vector 156 Occ=0.000000D+00 E= 3.939394D-01
MO Center= -7.7D-01, -1.2D-02, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.874461 1 C py 101 27.041045 4 C s
295 24.753493 12 N s 160 -19.189022 6 C px
43 -13.834000 2 C s 266 -12.995966 11 N s
567 -11.522170 24 O s 353 11.177753 14 N s
15 10.805280 1 C px 132 10.309140 5 C py
Vector 157 Occ=0.000000D+00 E= 4.012118D-01
MO Center= 4.9D-01, 4.9D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.227609 1 C py 208 -20.435994 9 N s
353 -15.783476 14 N s 101 15.201606 4 C s
470 -10.078689 20 O s 160 -9.317885 6 C px
15 8.553758 1 C px 17 7.967484 1 C pz
131 7.499379 5 C px 132 7.328680 5 C py
Vector 158 Occ=0.000000D+00 E= 4.108008D-01
MO Center= 6.4D-01, 7.5D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.797703 9 N s 353 -26.095795 14 N s
16 -19.303743 1 C py 101 -13.143088 4 C s
160 12.200979 6 C px 441 11.004230 19 O s
266 -10.877276 11 N s 17 -9.764714 1 C pz
267 9.130221 11 N px 44 -8.611824 2 C px
Vector 159 Occ=0.000000D+00 E= 4.142647D-01
MO Center= -7.9D-01, 6.0D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.325706 12 N s 44 18.230271 2 C px
15 -16.169969 1 C px 160 14.209087 6 C px
208 12.988230 9 N s 237 12.056425 10 C s
296 -11.494000 12 N px 567 -10.720841 24 O s
45 -10.505805 2 C py 101 -9.916657 4 C s
Vector 160 Occ=0.000000D+00 E= 4.173528D-01
MO Center= 7.2D-01, 2.2D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 24.894734 14 N s 208 21.272005 9 N s
16 -14.231358 1 C py 266 -12.722255 11 N s
412 -10.038954 18 O s 237 9.460086 10 C s
101 -9.149209 4 C s 441 -8.366322 19 O s
160 -8.319569 6 C px 269 8.133349 11 N pz
Vector 161 Occ=0.000000D+00 E= 4.277064D-01
MO Center= -3.7D-01, 2.1D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.466068 11 N s 101 -14.965451 4 C s
16 -13.817221 1 C py 211 -12.234062 9 N pz
295 11.705878 12 N s 353 -11.272867 14 N s
160 11.089676 6 C px 210 9.479492 9 N py
567 -9.407178 24 O s 17 8.324388 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.380523D-01
MO Center= -4.0D-01, 3.4D-02, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.322026 11 N s 160 -10.888650 6 C px
15 9.342405 1 C px 44 -9.147553 2 C px
237 -8.319382 10 C s 17 -7.353544 1 C pz
162 7.016668 6 C pz 68 5.473717 3 C s
356 -5.359434 14 N pz 208 -5.020693 9 N s
Vector 163 Occ=0.000000D+00 E= 4.445801D-01
MO Center= 4.6D-02, -5.3D-02, -7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.248620 1 C py 101 12.672173 4 C s
470 -10.858864 20 O s 266 -9.653683 11 N s
160 -8.703680 6 C px 499 8.462047 21 O s
74 8.148608 3 C py 39 -7.073821 2 C s
155 -7.068158 6 C s 15 6.288112 1 C px
Vector 164 Occ=0.000000D+00 E= 4.482483D-01
MO Center= -3.4D-02, -2.3D-03, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.533155 11 N s 470 -14.733339 20 O s
101 -14.600115 4 C s 44 -13.968243 2 C px
74 -9.970540 3 C py 46 9.192807 2 C pz
17 -9.083149 1 C pz 16 -9.003777 1 C py
160 -8.860022 6 C px 15 7.695188 1 C px
Vector 165 Occ=0.000000D+00 E= 4.592081D-01
MO Center= -5.2D-02, -4.5D-01, 5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.870105 1 C py 101 13.857214 4 C s
208 -13.249921 9 N s 441 10.583266 19 O s
237 -6.031719 10 C s 355 -5.914744 14 N py
324 -5.377288 13 O s 72 5.005473 3 C s
538 -4.649219 23 O s 210 4.498567 9 N py
Vector 166 Occ=0.000000D+00 E= 4.652781D-01
MO Center= -3.3D-01, -6.2D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.793742 12 N s 538 -11.637332 23 O s
266 10.836670 11 N s 353 9.393841 14 N s
441 -9.264216 19 O s 68 -8.608231 3 C s
237 -8.566387 10 C s 44 7.988921 2 C px
10 -7.858841 1 C s 499 -7.586777 21 O s
Vector 167 Occ=0.000000D+00 E= 4.672834D-01
MO Center= -8.2D-01, -2.8D-01, 3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 13.398839 23 O s 208 -10.459707 9 N s
567 -9.700751 24 O s 160 -9.279817 6 C px
295 -8.106270 12 N s 297 -6.918954 12 N py
298 -6.924034 12 N pz 16 6.764613 1 C py
499 -6.786127 21 O s 268 6.651499 11 N py
Vector 168 Occ=0.000000D+00 E= 4.760613D-01
MO Center= 1.0D-01, 3.9D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.723672 9 N py 353 11.238116 14 N s
538 10.799353 23 O s 160 -9.307829 6 C px
268 -8.548496 11 N py 441 -8.539937 19 O s
295 -8.294624 12 N s 16 8.131030 1 C py
101 7.890208 4 C s 211 -7.212383 9 N pz
Vector 169 Occ=0.000000D+00 E= 4.782797D-01
MO Center= -1.8D-02, -4.5D-01, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 15.292501 19 O s 295 11.165488 12 N s
567 -10.867141 24 O s 412 -10.274977 18 O s
44 9.209427 2 C px 266 8.805701 11 N s
68 -8.546296 3 C s 355 -8.010909 14 N py
297 -7.282773 12 N py 208 -7.203525 9 N s
Vector 170 Occ=0.000000D+00 E= 4.834965D-01
MO Center= 1.7D-01, -4.9D-01, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.955549 11 N s 412 -15.193315 18 O s
160 -13.642032 6 C px 353 12.310488 14 N s
567 11.915055 24 O s 101 -11.421995 4 C s
208 -11.077741 9 N s 15 10.849561 1 C px
44 -10.107261 2 C px 538 -9.779710 23 O s
Vector 171 Occ=0.000000D+00 E= 4.938104D-01
MO Center= -5.9D-01, 2.1D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.261572 1 C py 266 -20.992327 11 N s
101 20.359760 4 C s 499 14.828547 21 O s
268 -11.027233 11 N py 538 -10.775928 23 O s
567 10.750214 24 O s 470 -9.696514 20 O s
210 9.147623 9 N py 237 -8.803427 10 C s
Vector 172 Occ=0.000000D+00 E= 5.013668D-01
MO Center= -2.5D-01, 6.2D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 13.071058 21 O s 567 -11.049650 24 O s
470 -10.104861 20 O s 16 9.522951 1 C py
101 9.155422 4 C s 237 -8.632610 10 C s
266 -8.584181 11 N s 538 6.978299 23 O s
10 -6.932619 1 C s 44 6.677576 2 C px
center of mass
--------------
x = -0.06160647 y = -0.02884494 z = 0.03200946
moments of inertia (a.u.)
------------------
4066.550258877618 -152.474077947046 564.606536915691
-152.474077947046 3680.276778840610 -531.648792615629
564.606536915691 -531.648792615629 6151.488632982598
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.211362 4.744066 4.744066 -9.699494
1 0 1 0 -2.199270 1.636057 1.636057 -5.471385
1 0 0 1 -1.570552 -0.388104 -0.388104 -0.794344
2 2 0 0 -88.927610 -775.323871 -775.323871 1461.720131
2 1 1 0 -5.129859 -36.967106 -36.967106 68.804353
2 1 0 1 0.821804 142.135550 142.135550 -283.449297
2 0 2 0 -67.728500 -900.368129 -900.368129 1733.007759
2 0 1 1 -3.827531 -129.442519 -129.442519 255.057507
2 0 0 2 -79.384988 -245.900500 -245.900500 412.416013
Line search:
step= 1.00 grad=-6.2D-07 hess= 1.7D-07 energy= -1015.931784 mode=accept
new step= 1.00 predicted energy= -1015.931784
--------
Step 33
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07459615 0.06486201 -0.17581448
2 C 6.0000 -1.27680876 -0.59502125 0.12061730
3 C 6.0000 -1.41922973 -1.96777359 0.04878654
4 C 6.0000 -0.32123727 -2.75377024 -0.28681865
5 C 6.0000 0.89313773 -2.14503985 -0.58445837
6 C 6.0000 0.98532381 -0.76492750 -0.55222208
7 H 1.0000 -2.37275775 -2.42427908 0.26196335
8 H 1.0000 1.76877522 -2.72292363 -0.84324442
9 N 7.0000 0.07850089 1.46780816 -0.10551366
10 C 6.0000 -0.41391905 2.39163861 -1.12025374
11 N 7.0000 0.48534009 1.99321671 1.10815505
12 N 7.0000 -2.48414873 0.16119032 0.53183014
13 O 8.0000 -0.50360785 -4.09469362 -0.31383218
14 N 7.0000 2.29095878 -0.19230376 -0.94837260
15 H 1.0000 -1.33149231 2.88081304 -0.79600320
16 H 1.0000 -0.59443159 1.81210259 -2.02073401
17 H 1.0000 0.34393404 3.14119947 -1.32951058
18 O 8.0000 3.28838447 -0.79552722 -0.58324608
19 O 8.0000 2.27902889 0.81363265 -1.64067313
20 O 8.0000 0.84584365 1.19072710 1.96106734
21 O 8.0000 0.46840753 3.20840362 1.20493016
22 H 1.0000 0.31625226 -4.54921874 -0.53331859
23 O 8.0000 -2.32697432 1.18560769 1.17532328
24 O 8.0000 -3.56278384 -0.31092713 0.20127899
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3648167218
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.6994935515 -5.4713848913 -0.7943441733
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931783652678
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.140966 0.122571 -0.332241 0.000099 0.000034 -0.000032
2 C -2.412819 -1.124427 0.227934 -0.000068 -0.000005 -0.000054
3 C -2.681955 -3.718553 0.092193 0.000036 -0.000032 0.000046
4 C -0.607050 -5.203871 -0.542009 0.000032 0.000014 0.000063
5 C 1.687786 -4.053538 -1.104466 -0.000046 -0.000019 -0.000051
6 C 1.861992 -1.445503 -1.043548 -0.000028 -0.000009 0.000010
7 H -4.483862 -4.581223 0.495039 -0.000010 0.000019 -0.000005
8 H 3.342500 -5.145580 -1.593501 0.000018 0.000011 0.000038
9 N 0.148345 2.773755 -0.199392 -0.000243 -0.000014 0.000011
10 C -0.782194 4.519542 -2.116973 0.000157 0.000006 0.000073
11 N 0.917160 3.766633 2.094109 0.000085 0.000040 -0.000020
12 N -4.694360 0.304606 1.005013 0.000035 0.000024 0.000040
13 O -0.951681 -7.737849 -0.593057 -0.000022 -0.000001 -0.000044
14 N 4.329284 -0.363401 -1.792164 0.000027 -0.000019 0.000023
15 H -2.516156 5.443947 -1.504228 -0.000037 -0.000027 -0.000038
16 H -1.123313 3.424377 -3.818634 -0.000041 0.000008 -0.000006
17 H 0.649941 5.936006 -2.512411 -0.000010 0.000001 -0.000016
18 O 6.214146 -1.503328 -1.102175 -0.000007 0.000013 -0.000006
19 O 4.306740 1.537543 -3.100423 0.000009 0.000026 -0.000015
20 O 1.598413 2.250148 3.705880 0.000012 -0.000008 -0.000002
21 O 0.885162 6.063004 2.276988 -0.000013 -0.000022 0.000000
22 H 0.597630 -8.596777 -1.007826 0.000016 -0.000003 0.000006
23 O -4.397344 2.240474 2.221039 0.000006 -0.000047 0.000016
24 O -6.732685 -0.587567 0.380362 -0.000006 0.000010 -0.000037
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 56.90 |
----------------------------------------
| WALL | 0.04 | 64.64 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 33 -1015.93178365 -4.5D-07 0.00004 0.00001 0.00070 0.00254 10929.1
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40308 0.00001
2 Stretch 1 6 1.39773 -0.00001
3 Stretch 1 9 1.41302 -0.00003
4 Stretch 2 3 1.38199 0.00000
5 Stretch 2 12 1.48277 -0.00003
6 Stretch 3 4 1.39141 0.00000
7 Stretch 3 7 1.07845 0.00000
8 Stretch 4 5 1.39063 -0.00001
9 Stretch 4 13 1.35354 0.00001
10 Stretch 5 6 1.38356 0.00001
11 Stretch 5 8 1.08058 0.00000
12 Stretch 6 14 1.47970 0.00003
13 Stretch 9 10 1.45796 -0.00004
14 Stretch 9 11 1.38368 0.00001
15 Stretch 10 15 1.08921 0.00001
16 Stretch 10 16 1.08596 0.00001
17 Stretch 10 17 1.08626 0.00000
18 Stretch 11 20 1.22532 0.00001
19 Stretch 11 21 1.21915 -0.00002
20 Stretch 12 23 1.21993 -0.00003
21 Stretch 12 24 1.22295 0.00001
22 Stretch 13 22 0.96278 0.00001
23 Stretch 14 18 1.22150 -0.00001
24 Stretch 14 19 1.22120 0.00003
25 Bend 1 2 3 122.98967 0.00000
26 Bend 1 2 12 121.09170 -0.00001
27 Bend 1 6 5 123.22546 0.00000
28 Bend 1 6 14 120.76140 0.00000
29 Bend 1 9 10 123.91114 0.00000
30 Bend 1 9 11 116.90462 0.00000
31 Bend 2 1 6 115.30511 -0.00001
32 Bend 2 1 9 123.31768 -0.00001
33 Bend 2 3 4 119.49397 0.00000
34 Bend 2 3 7 120.08682 -0.00001
35 Bend 2 12 23 118.01114 -0.00001
36 Bend 2 12 24 116.50752 0.00000
37 Bend 3 2 12 115.91846 0.00001
38 Bend 3 4 5 119.56805 0.00000
39 Bend 3 4 13 117.26583 0.00000
40 Bend 4 3 7 120.41605 0.00001
41 Bend 4 5 6 119.33029 0.00001
42 Bend 4 5 8 121.65432 0.00000
43 Bend 4 13 22 110.94752 0.00000
44 Bend 5 4 13 123.16456 0.00000
45 Bend 5 6 14 116.01296 0.00000
46 Bend 6 1 9 121.37721 0.00002
47 Bend 6 5 8 119.01524 -0.00001
48 Bend 6 14 18 116.70309 0.00000
49 Bend 6 14 19 117.51133 0.00001
50 Bend 9 10 15 111.21742 0.00001
51 Bend 9 10 16 107.16434 0.00001
52 Bend 9 10 17 109.61393 0.00002
53 Bend 9 11 20 116.63902 0.00000
54 Bend 9 11 21 116.36105 0.00000
55 Bend 10 9 11 117.98137 0.00000
56 Bend 15 10 16 110.27284 -0.00003
57 Bend 15 10 17 109.58336 0.00000
58 Bend 16 10 17 108.93396 0.00000
59 Bend 18 14 19 125.74812 -0.00001
60 Bend 20 11 21 126.98634 0.00000
61 Bend 23 12 24 125.47781 0.00001
62 Torsion 1 2 3 4 2.25738 0.00000
63 Torsion 1 2 3 7 -178.38627 0.00000
64 Torsion 1 2 12 23 -32.67020 -0.00002
65 Torsion 1 2 12 24 147.97537 -0.00002
66 Torsion 1 6 5 4 2.87251 0.00000
67 Torsion 1 6 5 8 -177.26644 0.00001
68 Torsion 1 6 14 18 141.65328 0.00000
69 Torsion 1 6 14 19 -40.44341 0.00000
70 Torsion 1 9 10 15 102.50648 0.00000
71 Torsion 1 9 10 16 -18.08561 0.00002
72 Torsion 1 9 10 17 -136.15825 0.00001
73 Torsion 1 9 11 20 9.29577 0.00000
74 Torsion 1 9 11 21 -171.95064 -0.00001
75 Torsion 2 1 6 5 -2.53141 0.00000
76 Torsion 2 1 6 14 177.30429 0.00001
77 Torsion 2 1 9 10 -77.44211 0.00000
78 Torsion 2 1 9 11 89.74265 0.00003
79 Torsion 2 3 4 5 -1.92903 0.00000
80 Torsion 2 3 4 13 178.50926 0.00001
81 Torsion 3 2 1 6 -0.06732 0.00000
82 Torsion 3 2 1 9 179.95785 0.00000
83 Torsion 3 2 12 23 147.47888 -0.00002
84 Torsion 3 2 12 24 -31.87555 -0.00002
85 Torsion 3 4 5 6 -0.52842 0.00000
86 Torsion 3 4 5 8 179.61433 -0.00001
87 Torsion 3 4 13 22 -178.54463 0.00000
88 Torsion 4 3 2 12 -177.89482 0.00001
89 Torsion 4 5 6 14 -176.97039 0.00000
90 Torsion 5 4 3 7 178.71679 0.00000
91 Torsion 5 4 13 22 1.91077 0.00001
92 Torsion 5 6 1 9 177.44396 0.00000
93 Torsion 5 6 14 18 -38.49966 0.00000
94 Torsion 5 6 14 19 139.40365 0.00000
95 Torsion 6 1 2 12 -179.90746 -0.00001
96 Torsion 6 1 9 10 102.58454 0.00000
97 Torsion 6 1 9 11 -90.23070 0.00002
98 Torsion 6 5 4 13 179.00617 -0.00001
99 Torsion 7 3 2 12 1.46152 0.00001
100 Torsion 7 3 4 13 -0.84492 0.00001
101 Torsion 8 5 4 13 -0.85108 -0.00002
102 Torsion 8 5 6 14 2.89066 0.00000
103 Torsion 9 1 2 12 0.11771 -0.00001
104 Torsion 9 1 6 14 -2.72034 0.00001
105 Torsion 10 9 11 20 177.26443 0.00002
106 Torsion 10 9 11 21 -3.98197 0.00002
107 Torsion 11 9 10 15 -64.55042 -0.00003
108 Torsion 11 9 10 16 174.85749 0.00000
109 Torsion 11 9 10 17 56.78485 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.30401E-07
Largest S eigenvalue : 6.03937E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.30D-07 5.32D-07 5.43D-07 2.08D-06 4.17D-06 6.04D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 10539.7
Time prior to 1st pass: 10539.8
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317619788 -2.44D+03 4.40D-05 1.55D-04 10565.0
d= 0,ls=0.0,diis 2 -1015.9317843220 -2.23D-05 6.08D-06 2.99D-06 10586.6
d= 0,ls=0.0,diis 3 -1015.9317841484 1.74D-07 4.05D-06 6.43D-06 10608.2
Total DFT energy = -1015.931784148439
One electron energy = -4216.927600478519
Coulomb energy = 1904.479943046468
Exchange-Corr. energy = -127.865945378541
Nuclear repulsion energy = 1424.381818662152
Numeric. integr. density = 131.999972903804
Total iterative time = 68.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023626D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273954D+00
MO Center= 2.0D+00, -2.7D-02, -8.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.366988 14 N s 404 0.249804 18 O s
433 0.250636 19 O s 349 0.163519 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273297D+00
MO Center= -2.1D+00, 2.7D-01, 4.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.367129 12 N s 530 0.252318 23 O s
559 0.248154 24 O s 291 0.159853 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262435D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400661 11 N s 491 0.249991 21 O s
462 0.239754 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130055D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505041 13 O s 320 0.349282 13 O s
312 -0.171466 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101552D+00
MO Center= 2.5D+00, -6.3D-02, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.353417 18 O s 433 -0.353222 19 O s
408 0.242759 18 O s 437 -0.242485 19 O s
347 -0.156406 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100537D+00
MO Center= -2.7D+00, 3.2D-01, 5.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353943 24 O s 530 -0.350873 23 O s
534 -0.246805 23 O s 563 0.245744 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080764D+00
MO Center= 5.8D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350736 21 O s 462 -0.347336 20 O s
466 -0.256609 20 O s 495 0.253811 21 O s
260 0.202900 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015800D+00
MO Center= 9.6D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401693 9 N s 204 0.243646 9 N s
6 0.179185 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415246D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220431 6 C s 35 0.213924 2 C s
122 0.184651 5 C s 64 0.179981 3 C s
200 -0.156080 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768727D-01
MO Center= -1.6D-01, -7.4D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262488 2 C s 151 -0.256318 6 C s
353 0.165219 14 N s 64 0.163823 3 C s
295 -0.162256 12 N s 122 -0.156910 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349241D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278850 4 C s 6 -0.179613 1 C s
64 0.171366 3 C s 122 0.171507 5 C s
Vector 30 Occ=2.000000D+00 E=-7.737219D-01
MO Center= 5.0D-04, 1.0D+00, -4.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.194856 11 N s 229 -0.191956 10 C s
6 -0.177597 1 C s
Vector 31 Occ=2.000000D+00 E=-7.704266D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.313448 10 C s 6 -0.188346 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563675D-01
MO Center= 4.2D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280815 5 C s 64 -0.261098 3 C s
345 -0.160867 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990417D-01
MO Center= -4.5D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217945 4 C s 318 0.157546 13 O py
Vector 34 Occ=2.000000D+00 E=-6.492162D-01
MO Center= -2.3D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.143797 1 C py 287 0.144393 12 N s
151 0.137300 6 C s
Vector 35 Occ=2.000000D+00 E=-6.391653D-01
MO Center= 1.9D-01, -2.7D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219083 14 N s 408 -0.170731 18 O s
404 -0.166378 18 O s 437 -0.165063 19 O s
433 -0.160162 19 O s
Vector 36 Occ=2.000000D+00 E=-6.187031D-01
MO Center= 6.1D-02, -9.4D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154847 19 O s
Vector 37 Occ=2.000000D+00 E=-5.975461D-01
MO Center= -3.7D-01, -3.6D-01, -7.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.219191 9 N s 534 -0.173492 23 O s
266 -0.155631 11 N s 530 -0.151325 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867456D-01
MO Center= 5.7D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.303430 9 N s 466 -0.258356 20 O s
462 -0.238308 20 O s 258 0.233573 11 N s
495 -0.228123 21 O s 491 -0.204698 21 O s
266 -0.192870 11 N s 262 0.155154 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802404D-01
MO Center= 3.6D-02, -5.3D-03, -1.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.201783 9 N s 353 0.162686 14 N s
290 0.153359 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731889D-01
MO Center= -7.1D-01, -3.2D-01, 3.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.200052 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.668259D-01
MO Center= 1.3D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.270743 11 N px 255 0.178514 11 N px
263 0.165099 11 N px
Vector 42 Occ=2.000000D+00 E=-5.636298D-01
MO Center= 1.7D+00, -1.3D-01, -7.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241673 14 N pz 435 0.167966 19 O py
437 0.163112 19 O s 408 -0.161106 18 O s
344 0.159044 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583459D-01
MO Center= -1.9D+00, -6.8D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238207 24 O s 559 0.200743 24 O s
288 0.179501 12 N px 560 -0.171503 24 O px
Vector 44 Occ=2.000000D+00 E=-5.547675D-01
MO Center= -6.0D-02, 1.6D+00, 2.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178115 21 O s
Vector 45 Occ=2.000000D+00 E=-5.491887D-01
MO Center= 9.8D-01, -8.4D-02, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202764 14 N py 437 -0.189911 19 O s
408 0.163772 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311272D-01
MO Center= 6.5D-02, -3.7D-01, 6.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.161146 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159126D-01
MO Center= -2.4D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.169488 20 O s 495 -0.166338 21 O s
260 0.156528 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870450D-01
MO Center= -5.8D-01, -3.8D-01, -8.0D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155751 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804847D-01
MO Center= -3.2D-01, -2.5D+00, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.231373 13 O pz 101 -0.217068 4 C s
16 -0.209009 1 C py 323 0.201136 13 O pz
96 0.199975 4 C pz 266 0.188837 11 N s
315 0.157636 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.721500D-01
MO Center= -6.3D-02, -8.9D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.138046 10 C px 65 0.135529 3 C px
186 0.129406 8 H s
Vector 51 Occ=2.000000D+00 E=-4.577834D-01
MO Center= -3.8D-01, 1.1D+00, -7.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.190801 10 C px 370 -0.169830 15 H s
Vector 52 Occ=2.000000D+00 E=-4.442148D-01
MO Center= -2.3D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222619 10 C py 380 -0.205177 16 H s
266 0.173665 11 N s 390 0.171518 17 H s
227 0.159463 10 C py 235 0.151313 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360563D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255612 13 O px 320 -0.221117 13 O s
321 0.200735 13 O px 313 0.179111 13 O px
94 -0.169352 4 C px 98 -0.161662 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148778D-01
MO Center= -2.0D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.257870 11 N s 319 -0.224912 13 O pz
101 -0.208124 4 C s 323 -0.200340 13 O pz
16 -0.187794 1 C py 9 0.160143 1 C pz
154 0.155031 6 C pz 315 -0.153589 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612283D-01
MO Center= -9.4D-03, -6.2D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.192536 18 O py 561 0.178627 24 O py
410 0.174607 18 O py 565 0.162769 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568769D-01
MO Center= 2.2D+00, 1.8D-01, -9.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.313898 1 C py 436 0.245195 19 O pz
101 0.237213 4 C s 440 0.226754 19 O pz
407 -0.219645 18 O pz 160 -0.213102 6 C px
411 -0.195376 18 O pz 155 -0.170551 6 C s
432 0.169218 19 O pz 406 -0.155375 18 O py
Vector 57 Occ=2.000000D+00 E=-3.557038D-01
MO Center= -2.0D+00, 5.3D-01, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.224419 23 O pz 531 -0.216084 23 O px
537 0.208874 23 O pz 535 -0.202786 23 O px
529 0.155589 23 O pz 562 -0.152369 24 O pz
527 -0.151545 23 O px
Vector 58 Occ=2.000000D+00 E=-3.528108D-01
MO Center= -1.3D+00, 3.8D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.217877 12 N s 44 0.205462 2 C px
562 0.200614 24 O pz 16 0.192165 1 C py
566 0.185677 24 O pz 434 0.179554 19 O px
45 -0.170180 2 C py 438 0.166383 19 O px
353 0.158758 14 N s 101 0.153078 4 C s
Vector 59 Occ=2.000000D+00 E=-3.500960D-01
MO Center= 8.5D-01, 2.3D-01, -5.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.225728 19 O px 438 0.210547 19 O px
160 -0.170393 6 C px 430 0.158101 19 O px
407 -0.153315 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.445719D-01
MO Center= 4.8D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.407391 9 N s 494 0.279466 21 O pz
498 0.254132 21 O pz 16 -0.227441 1 C py
465 0.210434 20 O pz 490 0.195956 21 O pz
101 -0.190548 4 C s 469 0.181920 20 O pz
461 0.150877 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362212D-01
MO Center= -3.4D-01, -5.7D-02, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.214505 24 O py 565 0.193779 24 O py
406 -0.177322 18 O py 531 0.174760 23 O px
535 0.163400 23 O px 410 -0.157466 18 O py
434 0.152494 19 O px
Vector 62 Occ=2.000000D+00 E=-3.279667D-01
MO Center= 4.2D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.283664 20 O px 492 0.283733 21 O px
467 -0.257524 20 O px 496 0.256789 21 O px
459 -0.195249 20 O px 488 0.195231 21 O px
101 0.169397 4 C s 208 -0.164337 9 N s
16 0.155807 1 C py
Vector 63 Occ=2.000000D+00 E=-3.201034D-01
MO Center= -5.5D-03, -6.4D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.163459 11 N s 434 -0.156473 19 O px
38 -0.154219 2 C pz 125 0.153111 5 C pz
438 -0.150549 19 O px
Vector 64 Occ=2.000000D+00 E=-3.179239D-01
MO Center= 3.7D-01, 7.7D-01, 9.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.239245 20 O py 468 0.213207 20 O py
494 -0.210116 21 O pz 10 0.199128 1 C s
498 -0.197434 21 O pz 266 -0.195104 11 N s
460 0.167992 20 O py 469 0.161382 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.978049D-01
MO Center= 8.4D-02, 1.2D+00, 3.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.305727 9 N px 205 0.299407 9 N px
197 0.205870 9 N px 11 -0.165796 1 C px
Vector 66 Occ=2.000000D+00 E=-2.916597D-01
MO Center= 3.3D-02, -3.0D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174406 1 C pz 319 0.166673 13 O pz
323 0.159871 13 O pz 494 -0.159508 21 O pz
498 -0.152686 21 O pz
Vector 67 Occ=0.000000D+00 E=-1.325102D-01
MO Center= -7.2D-01, -5.3D-01, -5.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.281269 1 C py 101 0.212184 4 C s
294 -0.208960 12 N pz 129 -0.192285 5 C pz
290 -0.185232 12 N pz 71 0.183827 3 C pz
266 -0.179971 11 N s 133 -0.168799 5 C pz
537 0.168328 23 O pz 162 0.163446 6 C pz
Vector 68 Occ=0.000000D+00 E=-1.251847D-01
MO Center= 5.5D-01, -8.6D-02, -4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.237005 1 C py 352 -0.234498 14 N pz
13 0.225563 1 C pz 101 0.217033 4 C s
348 -0.204113 14 N pz 411 0.183196 18 O pz
266 -0.181135 11 N s 294 -0.174855 12 N pz
440 0.170808 19 O pz 407 0.161753 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.563873D-02
MO Center= 4.9D-01, 1.5D+00, 8.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.469400 14 N s 263 0.394996 11 N px
259 0.333889 11 N px 496 -0.240758 21 O px
160 -0.238174 6 C px 467 -0.234229 20 O px
255 0.223646 11 N px 492 -0.205306 21 O px
392 -0.202164 17 H s 295 -0.200691 12 N s
Vector 70 Occ=0.000000D+00 E=-6.106271D-02
MO Center= 2.0D-01, -6.2D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.396347 1 C py 100 -0.335992 4 C pz
17 -0.330325 1 C pz 160 -0.297984 6 C px
208 -0.288685 9 N s 266 0.255312 11 N s
162 0.253730 6 C pz 96 -0.234018 4 C pz
13 -0.231401 1 C pz 101 0.229518 4 C s
Vector 71 Occ=0.000000D+00 E=-5.584304D-02
MO Center= -5.3D-01, -8.1D-01, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.489634 6 C pz 133 -0.460517 5 C pz
42 -0.339726 2 C pz 46 -0.315294 2 C pz
353 0.282320 14 N s 129 -0.265844 5 C pz
158 0.265753 6 C pz 38 -0.222048 2 C pz
75 0.221346 3 C pz 294 0.206485 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.069419D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.225272 8 H s 518 1.072682 22 H s
131 -0.879107 5 C px 101 -0.670973 4 C s
517 0.626907 22 H s 160 0.544020 6 C px
103 0.510038 4 C py 295 -0.507352 12 N s
44 -0.462690 2 C px 97 -0.422918 4 C s
Vector 73 Occ=0.000000D+00 E=-1.215164D-02
MO Center= -9.0D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.188680 10 C s 382 -2.168077 16 H s
208 -1.290481 9 N s 178 -1.278224 7 H s
233 1.105822 10 C s 73 -1.013235 3 C px
353 0.873823 14 N s 160 -0.841608 6 C px
44 0.834518 2 C px 392 -0.726946 17 H s
Vector 74 Occ=0.000000D+00 E= 2.353854D-03
MO Center= 6.2D-01, -2.0D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.553947 8 H s 131 -2.814336 5 C px
178 -2.571075 7 H s 73 -2.511363 3 C px
16 -2.294996 1 C py 101 -1.875262 4 C s
15 -1.661838 1 C px 208 1.616355 9 N s
237 -1.611359 10 C s 160 1.472901 6 C px
Vector 75 Occ=0.000000D+00 E= 5.873855D-03
MO Center= -2.3D+00, -1.9D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.978904 7 H s 73 2.774661 3 C px
72 -1.507279 3 C s 44 -1.433656 2 C px
15 1.412543 1 C px 101 -1.155125 4 C s
382 -1.138029 16 H s 353 1.061289 14 N s
131 1.030823 5 C px 160 -0.982746 6 C px
Vector 76 Occ=0.000000D+00 E= 1.100734D-02
MO Center= 2.5D-01, 3.6D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.758509 10 C s 188 3.288859 8 H s
160 2.742646 6 C px 131 -2.667193 5 C px
353 -1.758310 14 N s 372 -1.514324 15 H s
392 -1.427540 17 H s 295 -1.368752 12 N s
103 -1.358820 4 C py 518 -1.351297 22 H s
Vector 77 Occ=0.000000D+00 E= 2.726706D-02
MO Center= 1.9D-01, 6.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.094778 16 H s 295 2.611024 12 N s
208 -2.065299 9 N s 17 2.039959 1 C pz
392 -1.780136 17 H s 46 -1.519253 2 C pz
160 -1.377238 6 C px 211 -1.375542 9 N pz
269 -1.344948 11 N pz 372 -1.281823 15 H s
Vector 78 Occ=0.000000D+00 E= 3.312894D-02
MO Center= -2.9D-01, 6.1D-01, -9.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.104463 2 C px 160 2.890799 6 C px
295 2.714057 12 N s 392 2.561243 17 H s
353 -2.070082 14 N s 45 -1.920928 2 C py
372 -1.871828 15 H s 178 1.558340 7 H s
188 -1.556529 8 H s 103 -1.031795 4 C py
Vector 79 Occ=0.000000D+00 E= 3.794588D-02
MO Center= -6.2D-01, -9.1D-02, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.352262 15 H s 162 1.824410 6 C pz
16 1.771439 1 C py 133 -1.530483 5 C pz
382 -1.506663 16 H s 101 1.457943 4 C s
295 -1.210638 12 N s 46 1.141111 2 C pz
208 -1.114033 9 N s 392 -1.068871 17 H s
Vector 80 Occ=0.000000D+00 E= 5.008190D-02
MO Center= -4.0D-01, 2.7D-02, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.263541 10 C s 103 3.712371 4 C py
44 -3.202979 2 C px 101 -2.942744 4 C s
132 -2.804643 5 C py 16 -2.589373 1 C py
188 -2.207773 8 H s 15 2.178684 1 C px
518 2.074718 22 H s 372 -1.957677 15 H s
Vector 81 Occ=0.000000D+00 E= 5.630706D-02
MO Center= 3.7D-01, -2.4D+00, -9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.556469 6 C px 15 -2.770596 1 C px
132 2.647057 5 C py 518 2.412378 22 H s
372 2.346277 15 H s 103 2.296041 4 C py
44 2.239496 2 C px 392 -2.219349 17 H s
208 2.064209 9 N s 324 1.782672 13 O s
Vector 82 Occ=0.000000D+00 E= 6.039677D-02
MO Center= 2.6D-01, -6.3D-01, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.026990 6 C px 188 -3.270297 8 H s
353 -3.188117 14 N s 16 -3.086546 1 C py
237 3.012446 10 C s 208 2.962480 9 N s
392 -2.523223 17 H s 15 -2.492133 1 C px
178 -2.288534 7 H s 43 2.160962 2 C s
Vector 83 Occ=0.000000D+00 E= 6.763225D-02
MO Center= -8.8D-01, -1.2D+00, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.964118 1 C py 237 -3.770962 10 C s
295 -3.787974 12 N s 266 -3.384234 11 N s
101 3.263854 4 C s 103 3.101603 4 C py
44 -2.987021 2 C px 162 2.843267 6 C pz
46 2.677289 2 C pz 45 2.551225 2 C py
Vector 84 Occ=0.000000D+00 E= 7.071937D-02
MO Center= -6.5D-02, -8.4D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.505538 1 C py 295 -3.057254 12 N s
353 1.982782 14 N s 372 -1.926015 15 H s
46 1.875828 2 C pz 103 1.805595 4 C py
101 1.689377 4 C s 162 1.640379 6 C pz
75 -1.590856 3 C pz 266 1.563622 11 N s
Vector 85 Occ=0.000000D+00 E= 7.462073D-02
MO Center= 7.4D-02, -1.2D+00, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.716168 5 C py 188 2.972653 8 H s
295 -2.943101 12 N s 44 -2.539488 2 C px
266 -2.550076 11 N s 392 2.395311 17 H s
16 2.296006 1 C py 382 -2.290192 16 H s
101 2.248409 4 C s 161 -2.184093 6 C py
Vector 86 Occ=0.000000D+00 E= 8.184021D-02
MO Center= -5.2D-02, 8.8D-02, -4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.540875 1 C py 160 -4.591281 6 C px
208 -3.349733 9 N s 101 3.057512 4 C s
73 -2.439666 3 C px 178 -2.352069 7 H s
132 2.242073 5 C py 382 2.163064 16 H s
103 2.002257 4 C py 161 -1.779133 6 C py
Vector 87 Occ=0.000000D+00 E= 8.745584D-02
MO Center= -7.7D-03, -1.0D+00, -8.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.615476 10 C s 16 -5.194124 1 C py
101 -4.178190 4 C s 208 -3.368735 9 N s
104 2.623514 4 C pz 266 2.428509 11 N s
239 -2.036329 10 C py 17 1.772667 1 C pz
269 -1.705884 11 N pz 178 -1.632978 7 H s
Vector 88 Occ=0.000000D+00 E= 8.978179D-02
MO Center= -8.4D-01, -1.1D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.618198 14 N s 295 -4.501886 12 N s
131 3.624569 5 C px 160 -3.438163 6 C px
237 3.323757 10 C s 162 3.121628 6 C pz
567 3.064054 24 O s 188 -2.943829 8 H s
208 -2.626003 9 N s 102 -2.515201 4 C px
Vector 89 Occ=0.000000D+00 E= 9.419866D-02
MO Center= 3.2D-01, -1.1D+00, -6.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.590737 1 C py 101 7.611743 4 C s
353 -6.968490 14 N s 266 -6.780690 11 N s
188 -6.525801 8 H s 103 6.221463 4 C py
208 -6.207830 9 N s 131 4.948723 5 C px
44 4.755856 2 C px 161 3.730628 6 C py
Vector 90 Occ=0.000000D+00 E= 9.807909D-02
MO Center= -5.6D-01, -2.6D-01, -8.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.222304 10 C s 15 -6.215945 1 C px
16 -5.597747 1 C py 73 -4.691811 3 C px
178 -4.502258 7 H s 101 -4.442307 4 C s
131 -4.376702 5 C px 160 4.234989 6 C px
74 -3.881528 3 C py 44 3.551979 2 C px
Vector 91 Occ=0.000000D+00 E= 1.032677D-01
MO Center= 7.1D-02, -1.3D+00, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.153262 5 C px 73 6.904118 3 C px
178 5.941389 7 H s 188 -5.369370 8 H s
160 -3.641653 6 C px 74 3.398818 3 C py
102 -3.362531 4 C px 15 3.104222 1 C px
208 -3.027157 9 N s 237 2.604935 10 C s
Vector 92 Occ=0.000000D+00 E= 1.070202D-01
MO Center= 3.1D-01, 1.0D-01, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.997289 18 O s 266 3.929344 11 N s
295 3.312827 12 N s 353 -3.207271 14 N s
101 -2.767277 4 C s 237 -2.736197 10 C s
354 -2.745713 14 N px 355 2.459664 14 N py
46 -2.334729 2 C pz 470 -2.306060 20 O s
Vector 93 Occ=0.000000D+00 E= 1.110570D-01
MO Center= -9.2D-01, -4.2D-02, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.614992 10 C s 16 5.922662 1 C py
101 5.435359 4 C s 266 -4.767265 11 N s
74 4.604050 3 C py 178 4.270988 7 H s
211 4.115193 9 N pz 73 3.804916 3 C px
295 3.578552 12 N s 103 -3.472281 4 C py
Vector 94 Occ=0.000000D+00 E= 1.151088D-01
MO Center= -5.5D-01, -7.9D-01, -3.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.184373 10 C s 131 -6.355558 5 C px
101 -6.006717 4 C s 160 5.811644 6 C px
178 5.213130 7 H s 188 5.215499 8 H s
208 -4.760193 9 N s 14 -4.362268 1 C s
295 -4.035819 12 N s 266 4.005972 11 N s
Vector 95 Occ=0.000000D+00 E= 1.167449D-01
MO Center= -2.5D-01, 3.6D-01, -4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.591104 10 C s 266 -3.768554 11 N s
268 3.747469 11 N py 382 -3.724311 16 H s
295 -3.454175 12 N s 499 -3.139516 21 O s
211 2.938817 9 N pz 17 2.793289 1 C pz
45 2.740910 2 C py 103 2.722099 4 C py
Vector 96 Occ=0.000000D+00 E= 1.232948D-01
MO Center= 4.5D-01, 3.7D-02, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.072318 11 N py 470 5.009922 20 O s
353 4.677092 14 N s 101 4.542381 4 C s
237 -4.318268 10 C s 16 4.285312 1 C py
160 -3.792053 6 C px 266 -3.532230 11 N s
15 3.509324 1 C px 499 -3.458843 21 O s
Vector 97 Occ=0.000000D+00 E= 1.298234D-01
MO Center= -4.0D-01, 9.5D-01, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.009033 9 N s 17 -7.601756 1 C pz
266 -6.391754 11 N s 46 5.835387 2 C pz
16 -5.449912 1 C py 162 5.391795 6 C pz
382 -5.112868 16 H s 372 4.387689 15 H s
237 -4.238807 10 C s 75 -4.180828 3 C pz
Vector 98 Occ=0.000000D+00 E= 1.341584D-01
MO Center= 4.3D-02, 4.7D-01, -6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.731761 1 C py 101 17.219077 4 C s
237 -8.974988 10 C s 160 -8.167873 6 C px
208 -7.850795 9 N s 266 -7.482223 11 N s
132 6.899585 5 C py 43 -4.971384 2 C s
159 -4.957429 6 C s 295 4.853343 12 N s
Vector 99 Occ=0.000000D+00 E= 1.354382D-01
MO Center= -9.5D-01, -5.0D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.170569 2 C px 15 -5.766960 1 C px
567 -5.679338 24 O s 73 -5.044237 3 C px
103 -5.042341 4 C py 237 4.868673 10 C s
45 -4.787729 2 C py 538 4.738451 23 O s
132 4.524605 5 C py 296 -4.460245 12 N px
Vector 100 Occ=0.000000D+00 E= 1.368109D-01
MO Center= -2.2D-01, 5.6D-01, -1.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.890999 11 N s 101 -10.487502 4 C s
16 -10.286910 1 C py 208 -8.070077 9 N s
162 5.325856 6 C pz 382 5.273529 16 H s
44 -4.898317 2 C px 269 -4.432222 11 N pz
237 4.118603 10 C s 133 -4.071781 5 C pz
Vector 101 Occ=0.000000D+00 E= 1.468301D-01
MO Center= -6.8D-01, 8.5D-01, -3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.240050 1 C py 208 -10.895403 9 N s
101 10.274987 4 C s 160 -10.125011 6 C px
237 -8.420948 10 C s 353 8.460972 14 N s
15 6.359488 1 C px 74 5.554099 3 C py
43 -5.175401 2 C s 162 4.296845 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.485443D-01
MO Center= -3.0D-01, -3.1D-01, -5.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.539145 1 C py 101 9.825865 4 C s
44 9.388594 2 C px 15 -8.684334 1 C px
132 6.988369 5 C py 160 6.560555 6 C px
237 -6.428514 10 C s 266 -6.316866 11 N s
102 5.873498 4 C px 159 -5.215854 6 C s
Vector 103 Occ=0.000000D+00 E= 1.552134D-01
MO Center= 1.1D-01, 2.3D-02, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.065247 14 N s 160 -7.353447 6 C px
208 -7.239355 9 N s 266 6.929949 11 N s
470 5.819382 20 O s 499 -5.721208 21 O s
268 5.240911 11 N py 103 4.827275 4 C py
237 -4.760168 10 C s 131 4.196265 5 C px
Vector 104 Occ=0.000000D+00 E= 1.557269D-01
MO Center= -4.0D-02, -1.6D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.947961 11 N s 44 6.280721 2 C px
237 -5.629559 10 C s 15 -5.517481 1 C px
208 -5.126790 9 N s 567 -4.860132 24 O s
295 4.475770 12 N s 46 4.087561 2 C pz
188 3.827046 8 H s 296 -3.508005 12 N px
Vector 105 Occ=0.000000D+00 E= 1.577774D-01
MO Center= 4.1D-01, 6.3D-01, -9.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.745020 2 C py 16 -6.573513 1 C py
441 -5.696092 19 O s 101 -5.250961 4 C s
44 -4.970643 2 C px 74 -4.897195 3 C py
392 -4.850270 17 H s 295 -4.435378 12 N s
43 4.210820 2 C s 132 -4.221151 5 C py
Vector 106 Occ=0.000000D+00 E= 1.663792D-01
MO Center= -2.0D-01, 1.6D-01, -2.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.864913 1 C py 101 13.681591 4 C s
295 -9.402271 12 N s 266 -8.475995 11 N s
74 8.299907 3 C py 132 7.787976 5 C py
160 -5.843690 6 C px 103 -5.544999 4 C py
237 -5.186771 10 C s 441 -5.089685 19 O s
Vector 107 Occ=0.000000D+00 E= 1.721905D-01
MO Center= 7.0D-01, 4.1D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.738606 18 O s 46 -5.980870 2 C pz
208 -5.375405 9 N s 266 5.284295 11 N s
538 -4.696670 23 O s 355 4.176394 14 N py
441 -3.893733 19 O s 237 -3.665045 10 C s
356 -3.355987 14 N pz 295 3.318742 12 N s
Vector 108 Occ=0.000000D+00 E= 1.769929D-01
MO Center= -7.3D-01, -7.3D-02, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.779741 9 N s 160 11.549303 6 C px
353 -9.603948 14 N s 266 -8.731081 11 N s
17 -6.650406 1 C pz 15 -4.946428 1 C px
211 4.803489 9 N pz 412 4.155515 18 O s
162 4.029476 6 C pz 268 3.873192 11 N py
Vector 109 Occ=0.000000D+00 E= 1.813958D-01
MO Center= -4.3D-01, -1.1D+00, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.669446 12 N s 44 13.341330 2 C px
45 -9.764277 2 C py 103 -8.431247 4 C py
46 -7.821340 2 C pz 74 7.506379 3 C py
17 6.705997 1 C pz 353 -6.341514 14 N s
162 -6.199024 6 C pz 160 5.936828 6 C px
Vector 110 Occ=0.000000D+00 E= 1.821130D-01
MO Center= -2.6D-01, -7.5D-01, 1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.711307 12 N s 266 -14.188718 11 N s
16 13.004614 1 C py 101 12.060023 4 C s
44 11.733824 2 C px 237 -8.300708 10 C s
103 6.997383 4 C py 159 -6.158358 6 C s
43 -5.819607 2 C s 131 5.403548 5 C px
Vector 111 Occ=0.000000D+00 E= 1.855522D-01
MO Center= -2.4D-01, -8.6D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.020885 1 C py 17 10.424764 1 C pz
208 -10.356474 9 N s 15 8.494187 1 C px
101 8.325026 4 C s 160 -7.315669 6 C px
46 -6.836213 2 C pz 162 -6.236846 6 C pz
44 -5.311998 2 C px 355 -5.248814 14 N py
Vector 112 Occ=0.000000D+00 E= 1.861963D-01
MO Center= -1.6D-01, -5.9D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.143403 14 N s 160 -11.485888 6 C px
162 7.530124 6 C pz 161 -6.333319 6 C py
132 5.542349 5 C py 295 -5.447931 12 N s
74 4.951048 3 C py 441 -4.693206 19 O s
43 -4.655334 2 C s 44 -4.480211 2 C px
Vector 113 Occ=0.000000D+00 E= 1.961621D-01
MO Center= -1.6D-01, 6.3D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.812550 10 C s 266 13.779741 11 N s
101 -12.818582 4 C s 16 -12.098167 1 C py
208 -11.231621 9 N s 160 10.830161 6 C px
353 -10.198491 14 N s 162 -7.843760 6 C pz
132 -6.446657 5 C py 17 5.872798 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085449D-01
MO Center= 8.2D-01, -2.4D-01, 4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.208303 1 C py 101 17.833320 4 C s
353 -17.468991 14 N s 266 -12.293107 11 N s
237 -9.834351 10 C s 72 7.855523 3 C s
160 7.746205 6 C px 132 7.681099 5 C py
295 -7.618382 12 N s 268 7.227929 11 N py
Vector 115 Occ=0.000000D+00 E= 2.097136D-01
MO Center= 1.8D-01, -8.0D-02, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.063905 1 C py 101 8.908949 4 C s
208 -7.143429 9 N s 237 -5.574589 10 C s
160 -4.798262 6 C px 74 4.518017 3 C py
132 4.180041 5 C py 15 3.655298 1 C px
382 -3.350919 16 H s 355 -3.176017 14 N py
Vector 116 Occ=0.000000D+00 E= 2.146599D-01
MO Center= -9.2D-02, -2.2D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.982298 1 C pz 16 -8.861412 1 C py
101 -7.543237 4 C s 295 -7.190566 12 N s
266 6.274230 11 N s 46 -5.851311 2 C pz
162 -5.793986 6 C pz 44 -5.732692 2 C px
353 4.838078 14 N s 209 -3.933127 9 N px
Vector 117 Occ=0.000000D+00 E= 2.191189D-01
MO Center= 3.4D-01, -7.0D-01, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.411293 2 C px 295 9.519198 12 N s
15 -7.028877 1 C px 45 -5.526500 2 C py
16 5.450630 1 C py 188 -5.287990 8 H s
131 5.006592 5 C px 46 -4.969249 2 C pz
159 -4.881973 6 C s 160 4.683213 6 C px
Vector 118 Occ=0.000000D+00 E= 2.244787D-01
MO Center= 2.6D-02, -3.9D-01, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.424640 1 C py 101 12.124227 4 C s
44 8.825942 2 C px 266 -7.287344 11 N s
74 6.914579 3 C py 353 6.358285 14 N s
237 -6.213194 10 C s 159 -5.333560 6 C s
208 -5.139555 9 N s 162 4.624108 6 C pz
Vector 119 Occ=0.000000D+00 E= 2.278881D-01
MO Center= -9.1D-02, -2.1D-01, 1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.850029 1 C pz 16 -8.794956 1 C py
266 7.805502 11 N s 46 -7.473097 2 C pz
15 7.330080 1 C px 101 -6.686230 4 C s
44 -5.248729 2 C px 160 -5.189672 6 C px
159 5.131045 6 C s 178 -4.747169 7 H s
Vector 120 Occ=0.000000D+00 E= 2.312538D-01
MO Center= -3.4D-01, 5.3D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.089381 14 N s 160 -8.115084 6 C px
237 7.954448 10 C s 17 -5.987802 1 C pz
161 -5.291809 6 C py 162 5.120308 6 C pz
470 -5.141568 20 O s 295 4.784779 12 N s
268 -4.568193 11 N py 240 4.356066 10 C pz
Vector 121 Occ=0.000000D+00 E= 2.396035D-01
MO Center= -2.2D-01, -8.0D-04, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.497871 6 C px 16 -11.384821 1 C py
353 -9.149889 14 N s 15 -9.048663 1 C px
101 -8.773074 4 C s 131 -6.542438 5 C px
43 6.149080 2 C s 161 4.392843 6 C py
44 4.100459 2 C px 132 -3.853892 5 C py
Vector 122 Occ=0.000000D+00 E= 2.429307D-01
MO Center= -6.6D-01, -1.2D+00, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.900959 1 C py 237 -11.645413 10 C s
45 10.222182 2 C py 103 8.862566 4 C py
101 8.494774 4 C s 297 -5.794723 12 N py
132 5.399167 5 C py 208 -5.332233 9 N s
74 -5.142816 3 C py 538 3.918380 23 O s
Vector 123 Occ=0.000000D+00 E= 2.496680D-01
MO Center= -8.6D-01, 2.3D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.468658 2 C px 15 -10.197331 1 C px
101 9.108968 4 C s 16 8.953652 1 C py
237 -7.846089 10 C s 73 -6.418668 3 C px
132 5.182366 5 C py 266 -4.934656 11 N s
296 -4.290371 12 N px 161 -4.069824 6 C py
Vector 124 Occ=0.000000D+00 E= 2.512498D-01
MO Center= -5.7D-01, -1.4D-02, -8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.637805 10 C s 17 9.966512 1 C pz
16 -8.841120 1 C py 162 -8.491330 6 C pz
101 -8.154616 4 C s 297 -7.163246 12 N py
295 -6.892623 12 N s 538 6.448025 23 O s
74 -5.608530 3 C py 131 -5.168918 5 C px
Vector 125 Occ=0.000000D+00 E= 2.583946D-01
MO Center= 3.1D-01, -1.1D+00, -8.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.860339 11 N s 16 -14.597575 1 C py
101 -14.122088 4 C s 132 -11.610682 5 C py
17 -8.541584 1 C pz 43 7.540200 2 C s
74 -7.260650 3 C py 237 -6.814937 10 C s
160 6.378980 6 C px 159 6.300808 6 C s
Vector 126 Occ=0.000000D+00 E= 2.605351D-01
MO Center= 1.2D-01, -2.1D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.934488 1 C py 101 21.291333 4 C s
208 -19.966193 9 N s 17 12.432835 1 C pz
160 -12.251238 6 C px 15 11.668260 1 C px
237 -11.315494 10 C s 131 10.985923 5 C px
74 9.911766 3 C py 46 -9.325493 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.623687D-01
MO Center= -2.4D-01, -5.3D-01, 4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.569544 1 C py 101 14.829840 4 C s
237 -10.429710 10 C s 266 -8.387645 11 N s
295 -8.362125 12 N s 132 7.173046 5 C py
45 6.113530 2 C py 208 -5.548172 9 N s
15 -4.828992 1 C px 14 4.789792 1 C s
Vector 128 Occ=0.000000D+00 E= 2.696485D-01
MO Center= -1.2D-01, 3.7D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.320665 10 C s 208 -12.116694 9 N s
266 8.039798 11 N s 44 7.385860 2 C px
295 7.236381 12 N s 15 -6.518723 1 C px
233 5.377162 10 C s 73 -4.111287 3 C px
161 -3.872700 6 C py 132 3.691846 5 C py
Vector 129 Occ=0.000000D+00 E= 2.773482D-01
MO Center= -2.8D-01, 9.4D-02, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.253761 1 C pz 46 -13.777380 2 C pz
162 -12.043022 6 C pz 295 9.557019 12 N s
353 -8.332510 14 N s 266 -7.621015 11 N s
237 -7.535449 10 C s 16 7.102408 1 C py
101 6.962262 4 C s 15 6.786866 1 C px
Vector 130 Occ=0.000000D+00 E= 2.799320D-01
MO Center= 2.5D-02, -9.0D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.874527 9 N s 44 -6.206948 2 C px
16 -5.118609 1 C py 295 -4.585393 12 N s
297 4.576184 12 N py 103 -4.414254 4 C py
104 4.411179 4 C pz 499 4.419485 21 O s
161 -4.314317 6 C py 266 -4.070123 11 N s
Vector 131 Occ=0.000000D+00 E= 2.869343D-01
MO Center= 7.8D-02, 2.9D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.457626 9 N s 16 -16.080882 1 C py
353 15.371697 14 N s 15 -14.831238 1 C px
101 -13.891766 4 C s 161 -10.927102 6 C py
131 -7.887647 5 C px 355 7.350700 14 N py
160 7.068338 6 C px 233 -6.715634 10 C s
Vector 132 Occ=0.000000D+00 E= 2.905450D-01
MO Center= 2.2D-01, -5.6D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.865149 14 N s 161 -7.756635 6 C py
73 7.523450 3 C px 355 6.931039 14 N py
441 -6.473548 19 O s 14 -6.429823 1 C s
162 6.036286 6 C pz 72 -5.827819 3 C s
178 5.552023 7 H s 44 -5.486341 2 C px
Vector 133 Occ=0.000000D+00 E= 2.926969D-01
MO Center= 3.1D-01, -1.9D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.098986 14 N s 16 6.283601 1 C py
208 -6.201887 9 N s 155 -5.169615 6 C s
15 -5.128624 1 C px 73 -4.951871 3 C px
101 4.399311 4 C s 354 -4.365961 14 N px
295 -4.169886 12 N s 238 3.673913 10 C px
Vector 134 Occ=0.000000D+00 E= 2.949393D-01
MO Center= -2.5D-01, -1.4D+00, -9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.830556 5 C px 73 10.808837 3 C px
266 8.792626 11 N s 102 -8.618914 4 C px
188 -7.867886 8 H s 160 -7.650125 6 C px
44 -5.869371 2 C px 208 -5.726677 9 N s
132 -5.352834 5 C py 15 5.269057 1 C px
Vector 135 Occ=0.000000D+00 E= 2.980044D-01
MO Center= -1.1D+00, -7.8D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.412929 1 C py 101 15.741248 4 C s
208 -13.864987 9 N s 15 12.469853 1 C px
295 11.882487 12 N s 160 -10.550641 6 C px
43 -8.928212 2 C s 266 -6.666707 11 N s
237 -6.531035 10 C s 74 6.255725 3 C py
Vector 136 Occ=0.000000D+00 E= 3.020045D-01
MO Center= 4.5D-01, -5.7D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.847211 1 C px 353 -6.582588 14 N s
160 -5.515812 6 C px 44 -5.233207 2 C px
355 5.007059 14 N py 412 4.556238 18 O s
46 3.828624 2 C pz 298 -3.754485 12 N pz
354 3.609913 14 N px 10 -3.425517 1 C s
Vector 137 Occ=0.000000D+00 E= 3.124671D-01
MO Center= 8.9D-01, 5.8D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.566876 11 N s 208 -9.837112 9 N s
353 -7.286714 14 N s 237 5.478655 10 C s
269 -4.394040 11 N pz 101 -3.802107 4 C s
412 3.540227 18 O s 268 -3.241883 11 N py
267 -3.207265 11 N px 296 3.174500 12 N px
Vector 138 Occ=0.000000D+00 E= 3.145045D-01
MO Center= -3.9D-01, 9.7D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.711378 9 N s 266 -12.983213 11 N s
16 -7.694710 1 C py 295 7.344288 12 N s
237 -6.600450 10 C s 46 5.467427 2 C pz
268 5.308519 11 N py 211 5.205718 9 N pz
209 5.029734 9 N px 567 -4.525785 24 O s
Vector 139 Occ=0.000000D+00 E= 3.151244D-01
MO Center= -5.6D-01, -3.9D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.362206 1 C py 101 11.923491 4 C s
295 10.785034 12 N s 160 -10.619472 6 C px
15 10.367729 1 C px 43 -9.966068 2 C s
296 9.730665 12 N px 74 7.935224 3 C py
353 6.844036 14 N s 324 -6.463061 13 O s
Vector 140 Occ=0.000000D+00 E= 3.182814D-01
MO Center= 4.6D-01, -4.2D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.232960 11 N s 210 -7.657621 9 N py
101 -7.028705 4 C s 295 -6.549004 12 N s
354 6.514699 14 N px 161 -5.966977 6 C py
45 5.848589 2 C py 324 5.821800 13 O s
16 -5.785329 1 C py 74 -4.915662 3 C py
Vector 141 Occ=0.000000D+00 E= 3.221147D-01
MO Center= 1.5D-01, 3.2D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.912742 9 N s 266 -13.065406 11 N s
44 9.046846 2 C px 17 -8.939583 1 C pz
15 -8.582572 1 C px 269 7.206621 11 N pz
211 6.527175 9 N pz 161 -6.488484 6 C py
237 6.368085 10 C s 45 -6.320713 2 C py
Vector 142 Occ=0.000000D+00 E= 3.259171D-01
MO Center= 3.8D-01, 7.7D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.811183 11 N s 208 -17.756246 9 N s
211 -12.375617 9 N pz 101 -11.257563 4 C s
161 -10.742349 6 C py 268 -8.827570 11 N py
269 -8.332770 11 N pz 103 -6.904986 4 C py
210 -5.744846 9 N py 14 -5.713760 1 C s
Vector 143 Occ=0.000000D+00 E= 3.317812D-01
MO Center= 1.0D-01, 1.4D+00, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.771986 11 N s 237 -7.976380 10 C s
295 7.478700 12 N s 101 -6.503444 4 C s
211 -6.417669 9 N pz 160 5.305810 6 C px
16 -5.150940 1 C py 131 -4.785796 5 C px
240 -3.872256 10 C pz 132 -3.672933 5 C py
Vector 144 Occ=0.000000D+00 E= 3.357043D-01
MO Center= -5.3D-01, 1.4D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.659995 9 N py 237 -13.137102 10 C s
101 11.331575 4 C s 266 -10.486323 11 N s
353 8.806624 14 N s 160 -8.137978 6 C px
45 7.960883 2 C py 10 7.830142 1 C s
44 7.552872 2 C px 16 7.052180 1 C py
Vector 145 Occ=0.000000D+00 E= 3.398043D-01
MO Center= -4.9D-01, -7.8D-01, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.188592 3 C py 266 5.433729 11 N s
15 4.945194 1 C px 295 -4.900419 12 N s
160 -4.531773 6 C px 355 -4.351215 14 N py
162 -4.259609 6 C pz 353 -4.273648 14 N s
441 4.248809 19 O s 45 -3.787474 2 C py
Vector 146 Occ=0.000000D+00 E= 3.471804D-01
MO Center= 8.2D-01, -2.3D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.836978 11 N s 101 -29.815154 4 C s
16 -27.841709 1 C py 160 15.162720 6 C px
211 -10.767540 9 N pz 14 -10.249293 1 C s
43 9.008405 2 C s 132 -7.745200 5 C py
297 7.587870 12 N py 45 -7.331410 2 C py
Vector 147 Occ=0.000000D+00 E= 3.486668D-01
MO Center= -2.0D-01, -2.3D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.278286 1 C py 101 18.301830 4 C s
237 -15.162943 10 C s 266 -12.455034 11 N s
44 9.129892 2 C px 353 8.801523 14 N s
15 -8.479288 1 C px 159 -8.017514 6 C s
103 6.832438 4 C py 208 -6.460812 9 N s
Vector 148 Occ=0.000000D+00 E= 3.557079D-01
MO Center= 6.9D-01, -4.2D-01, 7.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.030721 1 C py 160 -14.565323 6 C px
208 -8.709581 9 N s 101 8.537458 4 C s
43 -6.550266 2 C s 103 6.045417 4 C py
15 5.540960 1 C px 131 5.522969 5 C px
353 5.474474 14 N s 355 -5.483288 14 N py
Vector 149 Occ=0.000000D+00 E= 3.612230D-01
MO Center= -1.1D+00, 1.1D-02, -9.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.190489 2 C px 16 15.530087 1 C py
266 13.721483 11 N s 208 -10.967113 9 N s
15 -10.798338 1 C px 45 -10.777308 2 C py
353 10.712958 14 N s 159 -9.974754 6 C s
74 6.962128 3 C py 296 -6.122449 12 N px
Vector 150 Occ=0.000000D+00 E= 3.630030D-01
MO Center= 2.8D-01, 7.6D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.863773 11 N s 208 -21.245091 9 N s
211 -14.067446 9 N pz 295 11.100024 12 N s
101 -9.245691 4 C s 268 -8.991025 11 N py
45 -8.943810 2 C py 160 -8.824339 6 C px
353 8.498990 14 N s 14 -7.158714 1 C s
Vector 151 Occ=0.000000D+00 E= 3.687669D-01
MO Center= 1.9D-01, 2.3D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.406730 1 C py 101 12.410693 4 C s
237 -11.781386 10 C s 208 -9.744088 9 N s
45 8.468378 2 C py 160 -8.030185 6 C px
103 6.258379 4 C py 353 5.756721 14 N s
412 -5.501508 18 O s 210 -5.119637 9 N py
Vector 152 Occ=0.000000D+00 E= 3.711873D-01
MO Center= -4.7D-02, 3.0D-01, -8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.238810 4 C py 266 -13.040297 11 N s
16 12.461362 1 C py 297 -11.172902 12 N py
161 10.568264 6 C py 538 9.509416 23 O s
295 -9.306294 12 N s 101 8.847235 4 C s
45 6.347225 2 C py 74 -5.711477 3 C py
Vector 153 Occ=0.000000D+00 E= 3.782673D-01
MO Center= -2.5D-01, -4.2D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.220320 1 C py 295 -12.716544 12 N s
103 11.953875 4 C py 45 11.823951 2 C py
208 -8.691146 9 N s 101 7.985889 4 C s
74 -7.208282 3 C py 268 6.460633 11 N py
355 -6.254364 14 N py 441 5.999937 19 O s
Vector 154 Occ=0.000000D+00 E= 3.835597D-01
MO Center= 1.5D-01, 8.9D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 33.136330 1 C py 101 33.186091 4 C s
266 -28.361950 11 N s 208 -25.345508 9 N s
103 13.810656 4 C py 45 12.207811 2 C py
237 -12.258684 10 C s 72 11.361512 3 C s
14 11.062845 1 C s 353 -10.322233 14 N s
Vector 155 Occ=0.000000D+00 E= 3.890448D-01
MO Center= 9.0D-02, 7.9D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 48.584830 11 N s 101 -35.215706 4 C s
16 -29.469125 1 C py 208 -19.103873 9 N s
237 17.643721 10 C s 211 -17.501844 9 N pz
268 -13.480709 11 N py 132 -12.953242 5 C py
44 -12.206601 2 C px 14 -11.706886 1 C s
Vector 156 Occ=0.000000D+00 E= 3.940388D-01
MO Center= -7.6D-01, -7.4D-03, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.706229 1 C py 101 26.814828 4 C s
295 24.778570 12 N s 160 -19.267362 6 C px
43 -13.777364 2 C s 266 -12.720931 11 N s
567 -11.529427 24 O s 353 11.307758 14 N s
15 10.852472 1 C px 208 -10.359905 9 N s
Vector 157 Occ=0.000000D+00 E= 4.011649D-01
MO Center= 4.7D-01, 4.9D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.385520 1 C py 208 -20.762929 9 N s
353 -15.633233 14 N s 101 15.322238 4 C s
470 -10.052687 20 O s 160 -9.466619 6 C px
15 8.607201 1 C px 17 8.064952 1 C pz
131 7.528173 5 C px 132 7.398835 5 C py
Vector 158 Occ=0.000000D+00 E= 4.108341D-01
MO Center= 6.4D-01, 7.6D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.781242 9 N s 353 -26.122609 14 N s
16 -19.076348 1 C py 101 -12.929224 4 C s
160 12.060233 6 C px 266 -11.049081 11 N s
441 10.996997 19 O s 17 -9.792492 1 C pz
267 9.156116 11 N px 44 -8.581772 2 C px
Vector 159 Occ=0.000000D+00 E= 4.142113D-01
MO Center= -7.7D-01, 6.0D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.214692 12 N s 44 18.272600 2 C px
15 -16.138957 1 C px 160 14.258157 6 C px
208 12.709932 9 N s 237 12.005894 10 C s
296 -11.532966 12 N px 567 -10.739719 24 O s
45 -10.507803 2 C py 101 -9.753766 4 C s
Vector 160 Occ=0.000000D+00 E= 4.173796D-01
MO Center= 7.3D-01, 2.2D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 25.055567 14 N s 208 21.338964 9 N s
16 -14.273397 1 C py 266 -12.601613 11 N s
412 -10.048100 18 O s 237 9.622038 10 C s
101 -9.242583 4 C s 441 -8.419236 19 O s
160 -8.236289 6 C px 269 8.207390 11 N pz
Vector 161 Occ=0.000000D+00 E= 4.277013D-01
MO Center= -3.7D-01, 2.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.360140 11 N s 101 -14.912681 4 C s
16 -13.806824 1 C py 211 -12.316107 9 N pz
295 11.680143 12 N s 353 -11.251163 14 N s
160 11.173412 6 C px 210 9.521371 9 N py
567 -9.384089 24 O s 17 8.419403 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.380063D-01
MO Center= -4.0D-01, 3.0D-02, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.410405 11 N s 160 -11.012649 6 C px
15 9.401535 1 C px 44 -9.088700 2 C px
237 -8.250710 10 C s 17 -7.258997 1 C pz
162 6.993396 6 C pz 68 5.506014 3 C s
356 -5.363579 14 N pz 208 -5.165982 9 N s
Vector 163 Occ=0.000000D+00 E= 4.446013D-01
MO Center= 4.2D-02, -5.6D-02, -6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.230551 1 C py 101 12.625349 4 C s
470 -10.914458 20 O s 266 -9.549299 11 N s
160 -8.798207 6 C px 499 8.414653 21 O s
74 8.101579 3 C py 39 -7.064402 2 C s
155 -7.030876 6 C s 15 6.366060 1 C px
Vector 164 Occ=0.000000D+00 E= 4.483260D-01
MO Center= -3.5D-02, -1.4D-02, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.726957 11 N s 101 -14.765584 4 C s
470 -14.695798 20 O s 44 -13.931861 2 C px
74 -10.050256 3 C py 16 -9.167822 1 C py
46 9.141529 2 C pz 17 -9.028856 1 C pz
160 -8.704192 6 C px 15 7.605330 1 C px
Vector 165 Occ=0.000000D+00 E= 4.591492D-01
MO Center= -5.6D-02, -4.5D-01, 5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.885867 1 C py 101 13.848569 4 C s
208 -13.230789 9 N s 441 10.584070 19 O s
237 -5.984149 10 C s 355 -5.926187 14 N py
324 -5.389533 13 O s 72 4.967216 3 C s
210 4.543241 9 N py 538 -4.519532 23 O s
Vector 166 Occ=0.000000D+00 E= 4.653498D-01
MO Center= -3.6D-01, -6.1D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.957279 12 N s 538 -11.991973 23 O s
266 10.867996 11 N s 353 9.268811 14 N s
441 -9.196497 19 O s 68 -8.655264 3 C s
237 -8.522955 10 C s 44 8.086589 2 C px
10 -7.726522 1 C s 499 -7.466876 21 O s
Vector 167 Occ=0.000000D+00 E= 4.672979D-01
MO Center= -7.8D-01, -2.9D-01, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 13.057700 23 O s 208 -10.433001 9 N s
567 -9.757239 24 O s 160 -9.226261 6 C px
295 -7.537172 12 N s 499 -7.049238 21 O s
298 -6.864207 12 N pz 268 6.817030 11 N py
297 -6.777122 12 N py 16 6.566683 1 C py
Vector 168 Occ=0.000000D+00 E= 4.760126D-01
MO Center= 1.3D-01, 3.8D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.554692 9 N py 353 11.539183 14 N s
538 10.747321 23 O s 160 -9.436402 6 C px
441 -9.087892 19 O s 295 -8.875004 12 N s
268 -8.290360 11 N py 16 7.852557 1 C py
101 7.747427 4 C s 266 -7.399894 11 N s
Vector 169 Occ=0.000000D+00 E= 4.783020D-01
MO Center= -2.1D-02, -4.2D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 15.075765 19 O s 295 10.904193 12 N s
567 -10.823297 24 O s 412 -10.367577 18 O s
44 9.162193 2 C px 266 9.053471 11 N s
68 -8.589944 3 C s 355 -7.965394 14 N py
208 -7.457023 9 N s 297 -7.378799 12 N py
Vector 170 Occ=0.000000D+00 E= 4.835033D-01
MO Center= 1.5D-01, -5.0D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.902651 11 N s 412 -15.040971 18 O s
160 -13.609167 6 C px 353 12.313272 14 N s
567 12.062806 24 O s 101 -11.530983 4 C s
208 -10.939196 9 N s 15 10.883018 1 C px
44 -10.243012 2 C px 538 -9.890495 23 O s
Vector 171 Occ=0.000000D+00 E= 4.938258D-01
MO Center= -5.9D-01, 2.1D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.183005 1 C py 266 -20.959268 11 N s
101 20.287154 4 C s 499 14.845747 21 O s
268 -11.025558 11 N py 538 -10.743387 23 O s
567 10.791776 24 O s 470 -9.706593 20 O s
210 9.096657 9 N py 237 -8.794937 10 C s
Vector 172 Occ=0.000000D+00 E= 5.013940D-01
MO Center= -2.5D-01, 6.1D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 13.056395 21 O s 567 -11.051182 24 O s
470 -10.080582 20 O s 16 9.646012 1 C py
101 9.239666 4 C s 237 -8.666692 10 C s
266 -8.630549 11 N s 10 -6.941318 1 C s
538 6.937362 23 O s 44 6.718403 2 C px
center of mass
--------------
x = -0.06199561 y = -0.02891636 z = 0.03218944
moments of inertia (a.u.)
------------------
4066.962932581631 -152.451415397530 565.506422054792
-152.451415397530 3680.165392381909 -531.489389447140
565.506422054792 -531.489389447140 6150.648152266291
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.211265 4.767636 4.767636 -9.746536
1 0 1 0 -2.199002 1.640477 1.640477 -5.479956
1 0 0 1 -1.573163 -0.400280 -0.400280 -0.772603
2 2 0 0 -88.919494 -775.148116 -775.148116 1461.376738
2 1 1 0 -5.123986 -36.967100 -36.967100 68.810213
2 1 0 1 0.830454 142.370170 142.370170 -283.909887
2 0 2 0 -67.717827 -900.330396 -900.330396 1732.942966
2 0 1 1 -3.822042 -129.402822 -129.402822 254.983602
2 0 0 2 -79.390635 -246.048543 -246.048543 412.706451
Line search:
step= 1.00 grad=-1.2D-06 hess= 7.1D-07 energy= -1015.931784 mode=accept
new step= 1.00 predicted energy= -1015.931784
--------
Step 34
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07471032 0.06478516 -0.17608343
2 C 6.0000 -1.27673883 -0.59501254 0.12087736
3 C 6.0000 -1.41925180 -1.96773862 0.04839197
4 C 6.0000 -0.32113884 -2.75373666 -0.28687976
5 C 6.0000 0.89340671 -2.14509961 -0.58418322
6 C 6.0000 0.98535101 -0.76498071 -0.55203916
7 H 1.0000 -2.37272480 -2.42450377 0.26119223
8 H 1.0000 1.76867891 -2.72309480 -0.84393140
9 N 7.0000 0.07903136 1.46779712 -0.10576608
10 C 6.0000 -0.41335215 2.39175769 -1.12061103
11 N 7.0000 0.48442292 1.99295189 1.10839969
12 N 7.0000 -2.48406777 0.16110115 0.53252164
13 O 8.0000 -0.50362034 -4.09464756 -0.31396994
14 N 7.0000 2.29064468 -0.19222260 -0.94873792
15 H 1.0000 -1.33041270 2.88145953 -0.79583211
16 H 1.0000 -0.59282836 1.81242316 -2.02135857
17 H 1.0000 0.34479843 3.14132496 -1.32906180
18 O 8.0000 3.28837539 -0.79382785 -0.58175349
19 O 8.0000 2.27812572 0.81216286 -1.64330051
20 O 8.0000 0.84355638 1.19043462 1.96177082
21 O 8.0000 0.46781237 3.20827063 1.20517160
22 H 1.0000 0.31615745 -4.54922878 -0.53344089
23 O 8.0000 -2.32674664 1.18700790 1.17363262
24 O 8.0000 -3.56286878 -0.31258679 0.20492774
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3818186622
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.7465362468 -5.4799561227 -0.7726032727
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931784148439
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.141182 0.122426 -0.332749 -0.000008 -0.000065 -0.000127
2 C -2.412687 -1.124411 0.228425 0.000033 0.000022 0.000034
3 C -2.681997 -3.718487 0.091448 -0.000013 0.000010 -0.000021
4 C -0.606864 -5.203808 -0.542124 0.000031 0.000010 0.000063
5 C 1.688294 -4.053650 -1.103946 0.000050 -0.000005 0.000000
6 C 1.862043 -1.445604 -1.043203 -0.000046 0.000027 0.000074
7 H -4.483800 -4.581648 0.493582 -0.000005 -0.000009 -0.000022
8 H 3.342319 -5.145903 -1.594799 -0.000015 0.000004 -0.000009
9 N 0.149348 2.773734 -0.199869 -0.000186 0.000116 0.000078
10 C -0.781122 4.519767 -2.117648 -0.000077 -0.000086 -0.000065
11 N 0.915427 3.766133 2.094572 0.000112 -0.000323 0.000015
12 N -4.694207 0.304437 1.006320 0.000107 0.000116 0.000059
13 O -0.951704 -7.737762 -0.593317 0.000017 -0.000025 -0.000040
14 N 4.328691 -0.363248 -1.792855 0.000053 -0.000114 0.000060
15 H -2.514115 5.445169 -1.503905 0.000037 0.000045 0.000041
16 H -1.120283 3.424983 -3.819814 0.000058 -0.000001 -0.000009
17 H 0.651575 5.936243 -2.511563 0.000015 0.000025 0.000010
18 O 6.214128 -1.500117 -1.099355 -0.000044 0.000031 0.000005
19 O 4.305033 1.534765 -3.105388 -0.000004 0.000071 -0.000054
20 O 1.594090 2.249595 3.707209 -0.000043 0.000079 -0.000091
21 O 0.884037 6.062752 2.277444 -0.000006 0.000165 0.000014
22 H 0.597451 -8.596796 -1.008057 -0.000026 0.000020 0.000015
23 O -4.396914 2.243120 2.217844 -0.000007 -0.000109 -0.000020
24 O -6.732846 -0.590703 0.387257 -0.000032 -0.000005 -0.000012
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 55.57 |
----------------------------------------
| WALL | 0.03 | 65.07 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 34 -1015.93178415 -5.0D-07 0.00017 0.00003 0.00161 0.00690 11070.2
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40299 -0.00008
2 Stretch 1 6 1.39771 -0.00003
3 Stretch 1 9 1.41316 0.00001
4 Stretch 2 3 1.38201 0.00000
5 Stretch 2 12 1.48284 -0.00005
6 Stretch 3 4 1.39142 0.00000
7 Stretch 3 7 1.07844 0.00000
8 Stretch 4 5 1.39066 -0.00001
9 Stretch 4 13 1.35354 0.00001
10 Stretch 5 6 1.38355 -0.00001
11 Stretch 5 8 1.08058 -0.00001
12 Stretch 6 14 1.47960 0.00000
13 Stretch 9 10 1.45810 -0.00001
14 Stretch 9 11 1.38359 -0.00007
15 Stretch 10 15 1.08917 0.00000
16 Stretch 10 16 1.08590 0.00000
17 Stretch 10 17 1.08632 0.00003
18 Stretch 11 20 1.22526 -0.00013
19 Stretch 11 21 1.21928 0.00017
20 Stretch 12 23 1.21994 -0.00010
21 Stretch 12 24 1.22291 0.00003
22 Stretch 13 22 0.96273 -0.00004
23 Stretch 14 18 1.22150 -0.00005
24 Stretch 14 19 1.22121 0.00009
25 Bend 1 2 3 122.98151 0.00001
26 Bend 1 2 12 121.10010 -0.00004
27 Bend 1 6 5 123.23245 0.00001
28 Bend 1 6 14 120.75645 0.00000
29 Bend 1 9 10 123.90055 0.00003
30 Bend 1 9 11 116.89616 -0.00005
31 Bend 2 1 6 115.31141 0.00002
32 Bend 2 1 9 123.33808 -0.00002
33 Bend 2 3 4 119.49521 -0.00001
34 Bend 2 3 7 120.10067 0.00001
35 Bend 2 12 23 118.01478 -0.00001
36 Bend 2 12 24 116.51164 0.00001
37 Bend 3 2 12 115.91810 0.00003
38 Bend 3 4 5 119.57346 -0.00001
39 Bend 3 4 13 117.26080 0.00001
40 Bend 4 3 7 120.40069 0.00000
41 Bend 4 5 6 119.31727 -0.00002
42 Bend 4 5 8 121.64869 0.00001
43 Bend 4 13 22 110.94900 0.00000
44 Bend 5 4 13 123.16418 0.00001
45 Bend 5 6 14 116.01080 -0.00002
46 Bend 6 1 9 121.35046 0.00000
47 Bend 6 5 8 119.03364 0.00001
48 Bend 6 14 18 116.70370 0.00000
49 Bend 6 14 19 117.50444 0.00000
50 Bend 9 10 15 111.20419 0.00000
51 Bend 9 10 16 107.16201 0.00000
52 Bend 9 10 17 109.57970 -0.00001
53 Bend 9 11 20 116.64581 0.00000
54 Bend 9 11 21 116.35834 0.00000
55 Bend 10 9 11 117.98252 0.00003
56 Bend 15 10 16 110.36832 0.00003
57 Bend 15 10 17 109.54879 -0.00001
58 Bend 16 10 17 108.92323 0.00000
59 Bend 18 14 19 125.75434 0.00000
60 Bend 20 11 21 126.98216 0.00000
61 Bend 23 12 24 125.46996 0.00000
62 Torsion 1 2 3 4 2.33387 0.00002
63 Torsion 1 2 3 7 -178.33741 0.00001
64 Torsion 1 2 12 23 -32.52838 -0.00002
65 Torsion 1 2 12 24 148.12610 0.00000
66 Torsion 1 6 5 4 2.87488 0.00000
67 Torsion 1 6 5 8 -177.35045 -0.00001
68 Torsion 1 6 14 18 141.55439 -0.00001
69 Torsion 1 6 14 19 -40.54388 0.00000
70 Torsion 1 9 10 15 102.53022 0.00003
71 Torsion 1 9 10 16 -18.16944 -0.00001
72 Torsion 1 9 10 17 -136.20950 0.00000
73 Torsion 1 9 11 20 9.31133 -0.00002
74 Torsion 1 9 11 21 -171.93943 -0.00001
75 Torsion 2 1 6 5 -2.49273 0.00001
76 Torsion 2 1 6 14 177.29833 0.00002
77 Torsion 2 1 9 10 -77.46266 -0.00002
78 Torsion 2 1 9 11 89.62854 0.00001
79 Torsion 2 3 4 5 -1.95912 0.00000
80 Torsion 2 3 4 13 178.48214 0.00000
81 Torsion 3 2 1 6 -0.14621 -0.00002
82 Torsion 3 2 1 9 179.93496 0.00000
83 Torsion 3 2 12 23 147.65932 -0.00002
84 Torsion 3 2 12 24 -31.68620 -0.00001
85 Torsion 3 4 5 6 -0.53623 -0.00001
86 Torsion 3 4 5 8 179.69520 0.00000
87 Torsion 3 4 13 22 -178.56166 0.00000
88 Torsion 4 3 2 12 -177.85773 0.00002
89 Torsion 4 5 6 14 -176.92534 0.00000
90 Torsion 5 4 3 7 178.71421 0.00000
91 Torsion 5 4 13 22 1.89679 0.00001
92 Torsion 5 6 1 9 177.42786 -0.00001
93 Torsion 5 6 14 18 -38.64008 -0.00001
94 Torsion 5 6 14 19 139.26165 0.00000
95 Torsion 6 1 2 12 -179.94496 -0.00003
96 Torsion 6 1 9 10 102.62327 0.00001
97 Torsion 6 1 9 11 -90.28554 0.00003
98 Torsion 6 5 4 13 178.99519 -0.00001
99 Torsion 7 3 2 12 1.47100 0.00002
100 Torsion 7 3 4 13 -0.84453 0.00001
101 Torsion 8 5 4 13 -0.77337 0.00000
102 Torsion 8 5 6 14 2.84933 -0.00001
103 Torsion 9 1 2 12 0.13622 -0.00001
104 Torsion 9 1 6 14 -2.78108 0.00000
105 Torsion 10 9 11 20 177.19068 0.00001
106 Torsion 10 9 11 21 -4.06009 0.00001
107 Torsion 11 9 10 15 -64.43102 0.00001
108 Torsion 11 9 10 16 174.86932 -0.00002
109 Torsion 11 9 10 17 56.82926 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.30534E-07
Largest S eigenvalue : 6.03779E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.31D-07 5.31D-07 5.43D-07 2.08D-06 4.17D-06 6.04D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 10669.3
Time prior to 1st pass: 10669.3
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317813745 -2.44D+03 2.35D-05 2.63D-05 10694.6
d= 0,ls=0.0,diis 2 -1015.9317835917 -2.22D-06 1.08D-05 2.00D-05 10716.3
d= 0,ls=0.0,diis 3 -1015.9317824391 1.15D-06 6.64D-06 3.22D-05 10738.0
d= 0,ls=0.0,diis 4 -1015.9317854283 -2.99D-06 1.04D-06 4.41D-07 10759.7
d= 0,ls=0.0,diis 5 -1015.9317854605 -3.22D-08 5.11D-07 1.02D-07 10781.4
Total DFT energy = -1015.931785460524
One electron energy = -4216.876278846471
Coulomb energy = 1904.455322527100
Exchange-Corr. energy = -127.865813960221
Nuclear repulsion energy = 1424.354984819068
Numeric. integr. density = 131.999975939004
Total iterative time = 112.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023624D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273950D+00
MO Center= 2.0D+00, -2.8D-02, -8.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.367191 14 N s 404 0.249812 18 O s
433 0.250895 19 O s 349 0.163596 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273293D+00
MO Center= -2.1D+00, 2.7D-01, 4.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.367309 12 N s 530 0.252285 23 O s
559 0.248449 24 O s 291 0.159938 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262419D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400674 11 N s 491 0.250216 21 O s
462 0.239568 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130052D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505044 13 O s 320 0.349284 13 O s
312 -0.171467 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101548D+00
MO Center= 2.5D+00, -6.3D-02, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.353434 18 O s 433 -0.353070 19 O s
408 0.242787 18 O s 437 -0.242415 19 O s
347 -0.156464 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100543D+00
MO Center= -2.7D+00, 3.2D-01, 5.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353786 24 O s 530 -0.350926 23 O s
534 -0.246820 23 O s 563 0.245639 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080752D+00
MO Center= 5.8D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350652 21 O s 462 -0.347409 20 O s
466 -0.256637 20 O s 495 0.253768 21 O s
260 0.202892 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015758D+00
MO Center= 9.6D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401691 9 N s 204 0.243533 9 N s
6 0.179204 1 C s
Vector 27 Occ=2.000000D+00 E=-9.415078D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220424 6 C s 35 0.213929 2 C s
122 0.184637 5 C s 64 0.180001 3 C s
200 -0.156121 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768621D-01
MO Center= -1.6D-01, -7.4D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262460 2 C s 151 -0.256344 6 C s
353 0.165106 14 N s 64 0.163872 3 C s
295 -0.162261 12 N s 122 -0.156887 5 C s
Vector 29 Occ=2.000000D+00 E=-8.349096D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278847 4 C s 6 -0.179602 1 C s
64 0.171317 3 C s 122 0.171531 5 C s
Vector 30 Occ=2.000000D+00 E=-7.736982D-01
MO Center= 6.0D-04, 9.9D-01, -4.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.194515 11 N s 229 -0.190492 10 C s
6 -0.178487 1 C s
Vector 31 Occ=2.000000D+00 E=-7.703929D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.314374 10 C s 6 -0.187487 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563626D-01
MO Center= 4.1D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280830 5 C s 64 -0.261071 3 C s
345 -0.160831 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990331D-01
MO Center= -4.5D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217925 4 C s 318 0.157571 13 O py
Vector 34 Occ=2.000000D+00 E=-6.491954D-01
MO Center= -2.3D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.143858 1 C py 287 0.144243 12 N s
151 0.137222 6 C s
Vector 35 Occ=2.000000D+00 E=-6.391758D-01
MO Center= 1.9D-01, -2.7D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219131 14 N s 408 -0.170732 18 O s
404 -0.166369 18 O s 437 -0.165146 19 O s
433 -0.160222 19 O s
Vector 36 Occ=2.000000D+00 E=-6.186949D-01
MO Center= 5.9D-02, -9.4D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154911 19 O s
Vector 37 Occ=2.000000D+00 E=-5.975288D-01
MO Center= -3.6D-01, -3.6D-01, -7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.218367 9 N s 534 -0.173239 23 O s
266 -0.155292 11 N s 530 -0.151118 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867346D-01
MO Center= 5.7D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.303333 9 N s 466 -0.258033 20 O s
462 -0.238052 20 O s 258 0.233500 11 N s
495 -0.228312 21 O s 491 -0.204839 21 O s
266 -0.192851 11 N s 262 0.155152 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802339D-01
MO Center= 3.7D-02, -3.7D-03, -1.5D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.201831 9 N s 353 0.162485 14 N s
290 0.153262 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.731889D-01
MO Center= -7.1D-01, -3.2D-01, 3.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.199909 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.668079D-01
MO Center= 1.2D-01, 1.4D+00, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.270868 11 N px 255 0.178597 11 N px
263 0.165170 11 N px
Vector 42 Occ=2.000000D+00 E=-5.636351D-01
MO Center= 1.7D+00, -1.3D-01, -7.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241603 14 N pz 435 0.167878 19 O py
437 0.162919 19 O s 408 -0.161114 18 O s
344 0.158998 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583538D-01
MO Center= -1.9D+00, -6.8D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238102 24 O s 559 0.200646 24 O s
288 0.179392 12 N px 560 -0.171558 24 O px
Vector 44 Occ=2.000000D+00 E=-5.547397D-01
MO Center= -6.0D-02, 1.6D+00, 2.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.177959 21 O s
Vector 45 Occ=2.000000D+00 E=-5.491850D-01
MO Center= 9.8D-01, -8.2D-02, -4.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202726 14 N py 437 -0.189840 19 O s
408 0.163954 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311120D-01
MO Center= 6.4D-02, -3.7D-01, 6.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.160848 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159026D-01
MO Center= -2.5D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.169524 20 O s 495 -0.166070 21 O s
260 0.156378 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870458D-01
MO Center= -5.8D-01, -3.8D-01, -7.8D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155547 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804705D-01
MO Center= -3.2D-01, -2.5D+00, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.231128 13 O pz 101 -0.216631 4 C s
16 -0.208665 1 C py 323 0.200936 13 O pz
96 0.199791 4 C pz 266 0.188534 11 N s
315 0.157467 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.721398D-01
MO Center= -6.2D-02, -8.9D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.138044 10 C px 65 0.135499 3 C px
186 0.129444 8 H s
Vector 51 Occ=2.000000D+00 E=-4.577697D-01
MO Center= -3.8D-01, 1.1D+00, -7.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.190830 10 C px 370 -0.169860 15 H s
Vector 52 Occ=2.000000D+00 E=-4.442220D-01
MO Center= -2.3D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222614 10 C py 380 -0.205221 16 H s
266 0.173623 11 N s 390 0.171413 17 H s
227 0.159462 10 C py 235 0.151311 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360530D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255598 13 O px 320 -0.221117 13 O s
321 0.200732 13 O px 313 0.179101 13 O px
94 -0.169361 4 C px 98 -0.161663 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148588D-01
MO Center= -2.0D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.257994 11 N s 319 -0.224834 13 O pz
101 -0.208139 4 C s 323 -0.200274 13 O pz
16 -0.187856 1 C py 9 0.160094 1 C pz
154 0.154982 6 C pz 315 -0.153535 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612274D-01
MO Center= -2.2D-02, -6.2D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.191837 18 O py 561 0.179405 24 O py
410 0.173974 18 O py 565 0.163487 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568757D-01
MO Center= 2.2D+00, 1.8D-01, -9.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.314303 1 C py 436 0.245450 19 O pz
101 0.237457 4 C s 440 0.226972 19 O pz
407 -0.219308 18 O pz 160 -0.212881 6 C px
411 -0.195055 18 O pz 155 -0.170734 6 C s
432 0.169401 19 O pz 406 -0.155352 18 O py
Vector 57 Occ=2.000000D+00 E=-3.556901D-01
MO Center= -2.0D+00, 5.3D-01, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.225152 23 O pz 531 -0.215252 23 O px
537 0.209542 23 O pz 535 -0.202018 23 O px
529 0.156088 23 O pz 562 -0.153536 24 O pz
527 -0.150962 23 O px
Vector 58 Occ=2.000000D+00 E=-3.528124D-01
MO Center= -1.3D+00, 3.8D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.217287 12 N s 44 0.205189 2 C px
562 0.199704 24 O pz 16 0.193380 1 C py
566 0.184874 24 O pz 434 0.180596 19 O px
45 -0.169571 2 C py 438 0.167338 19 O px
353 0.159233 14 N s 101 0.154111 4 C s
Vector 59 Occ=2.000000D+00 E=-3.500978D-01
MO Center= 8.4D-01, 2.3D-01, -5.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.225248 19 O px 438 0.210109 19 O px
160 -0.170271 6 C px 430 0.157763 19 O px
407 -0.153392 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.445716D-01
MO Center= 4.7D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.406890 9 N s 494 0.280069 21 O pz
498 0.254692 21 O pz 16 -0.227436 1 C py
465 0.210207 20 O pz 490 0.196373 21 O pz
101 -0.190480 4 C s 469 0.181656 20 O pz
461 0.150724 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362283D-01
MO Center= -3.3D-01, -5.6D-02, -9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.214174 24 O py 565 0.193468 24 O py
406 -0.177566 18 O py 531 0.174983 23 O px
535 0.163631 23 O px 410 -0.157699 18 O py
434 0.152278 19 O px
Vector 62 Occ=2.000000D+00 E=-3.279527D-01
MO Center= 4.2D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.283642 20 O px 492 0.283788 21 O px
467 -0.257481 20 O px 496 0.256846 21 O px
459 -0.195232 20 O px 488 0.195269 21 O px
101 0.169425 4 C s 208 -0.164137 9 N s
16 0.155674 1 C py
Vector 63 Occ=2.000000D+00 E=-3.201058D-01
MO Center= -3.7D-03, -6.4D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.163459 11 N s 434 -0.156347 19 O px
38 -0.154270 2 C pz 125 0.153146 5 C pz
438 -0.150420 19 O px
Vector 64 Occ=2.000000D+00 E=-3.178997D-01
MO Center= 3.7D-01, 7.7D-01, 9.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.239585 20 O py 468 0.213544 20 O py
494 -0.209637 21 O pz 10 0.199085 1 C s
498 -0.196989 21 O pz 266 -0.195299 11 N s
460 0.168225 20 O py 469 0.161775 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.977846D-01
MO Center= 8.6D-02, 1.2D+00, 3.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.306119 9 N px 205 0.299794 9 N px
197 0.206137 9 N px 11 -0.165812 1 C px
Vector 66 Occ=2.000000D+00 E=-2.916745D-01
MO Center= 3.3D-02, -3.0D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174609 1 C pz 319 0.166881 13 O pz
323 0.160069 13 O pz 494 -0.159712 21 O pz
498 -0.152875 21 O pz
Vector 67 Occ=0.000000D+00 E=-1.325100D-01
MO Center= -7.2D-01, -5.3D-01, -5.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.281654 1 C py 101 0.212550 4 C s
294 -0.208757 12 N pz 129 -0.192238 5 C pz
290 -0.185070 12 N pz 71 0.183879 3 C pz
266 -0.180899 11 N s 133 -0.168874 5 C pz
537 0.168214 23 O pz 162 0.163812 6 C pz
Vector 68 Occ=0.000000D+00 E=-1.251878D-01
MO Center= 5.5D-01, -8.6D-02, -4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.236939 1 C py 352 -0.234354 14 N pz
13 0.225641 1 C pz 101 0.216793 4 C s
348 -0.203967 14 N pz 411 0.183083 18 O pz
266 -0.181196 11 N s 294 -0.175138 12 N pz
440 0.170664 19 O pz 44 0.161181 2 C px
Vector 69 Occ=0.000000D+00 E=-6.561950D-02
MO Center= 4.9D-01, 1.5D+00, 8.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.469368 14 N s 263 0.395611 11 N px
259 0.334380 11 N px 496 -0.241120 21 O px
160 -0.239172 6 C px 467 -0.234603 20 O px
255 0.223974 11 N px 492 -0.205614 21 O px
392 -0.202317 17 H s 295 -0.200981 12 N s
Vector 70 Occ=0.000000D+00 E=-6.106497D-02
MO Center= 1.9D-01, -6.3D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.396893 1 C py 100 -0.336826 4 C pz
17 -0.330978 1 C pz 160 -0.297334 6 C px
208 -0.288723 9 N s 266 0.254756 11 N s
162 0.252276 6 C pz 96 -0.234589 4 C pz
13 -0.231894 1 C pz 101 0.230249 4 C s
Vector 71 Occ=0.000000D+00 E=-5.583617D-02
MO Center= -5.2D-01, -8.1D-01, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.490607 6 C pz 133 -0.460053 5 C pz
42 -0.339424 2 C pz 46 -0.314441 2 C pz
353 0.283273 14 N s 129 -0.265475 5 C pz
158 0.266515 6 C pz 38 -0.221823 2 C pz
75 0.221982 3 C pz 294 0.206011 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.069728D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.224807 8 H s 518 1.072683 22 H s
131 -0.878621 5 C px 101 -0.670514 4 C s
517 0.626984 22 H s 160 0.544126 6 C px
103 0.509989 4 C py 295 -0.506806 12 N s
44 -0.462257 2 C px 97 -0.422811 4 C s
Vector 73 Occ=0.000000D+00 E=-1.214585D-02
MO Center= -9.0D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.188850 10 C s 382 -2.168058 16 H s
208 -1.289892 9 N s 178 -1.278541 7 H s
233 1.105476 10 C s 73 -1.012855 3 C px
353 0.873963 14 N s 160 -0.841140 6 C px
44 0.833781 2 C px 392 -0.727513 17 H s
Vector 74 Occ=0.000000D+00 E= 2.365108D-03
MO Center= 6.1D-01, -2.0D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.553785 8 H s 131 -2.815191 5 C px
178 -2.578820 7 H s 73 -2.516327 3 C px
16 -2.294683 1 C py 101 -1.874254 4 C s
15 -1.663594 1 C px 208 1.614444 9 N s
237 -1.614546 10 C s 160 1.472662 6 C px
Vector 75 Occ=0.000000D+00 E= 5.863052D-03
MO Center= -2.3D+00, -1.9D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.973447 7 H s 73 2.769729 3 C px
72 -1.507435 3 C s 44 -1.431364 2 C px
15 1.410722 1 C px 101 -1.157558 4 C s
382 -1.137674 16 H s 353 1.063115 14 N s
131 1.027413 5 C px 160 -0.981941 6 C px
Vector 76 Occ=0.000000D+00 E= 1.100987D-02
MO Center= 2.5D-01, 3.6D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.760757 10 C s 188 3.291020 8 H s
160 2.741806 6 C px 131 -2.667859 5 C px
353 -1.757190 14 N s 372 -1.512960 15 H s
392 -1.427963 17 H s 295 -1.366447 12 N s
103 -1.359525 4 C py 518 -1.351832 22 H s
Vector 77 Occ=0.000000D+00 E= 2.726704D-02
MO Center= 1.9D-01, 7.0D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.095488 16 H s 295 2.605645 12 N s
208 -2.064579 9 N s 17 2.039587 1 C pz
392 -1.785633 17 H s 46 -1.517152 2 C pz
160 -1.382989 6 C px 211 -1.376441 9 N pz
269 -1.345176 11 N pz 372 -1.277386 15 H s
Vector 78 Occ=0.000000D+00 E= 3.313636D-02
MO Center= -2.9D-01, 6.0D-01, -9.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.105136 2 C px 160 2.887589 6 C px
295 2.719582 12 N s 392 2.559165 17 H s
353 -2.063061 14 N s 45 -1.924807 2 C py
372 -1.874382 15 H s 178 1.558876 7 H s
188 -1.554191 8 H s 103 -1.035879 4 C py
Vector 79 Occ=0.000000D+00 E= 3.794394D-02
MO Center= -6.2D-01, -8.9D-02, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.354672 15 H s 162 1.825434 6 C pz
16 1.771959 1 C py 133 -1.529608 5 C pz
382 -1.507412 16 H s 101 1.457161 4 C s
295 -1.210930 12 N s 46 1.141968 2 C pz
208 -1.114350 9 N s 392 -1.067918 17 H s
Vector 80 Occ=0.000000D+00 E= 5.008240D-02
MO Center= -4.0D-01, 2.6D-02, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.265255 10 C s 103 3.712376 4 C py
44 -3.203572 2 C px 101 -2.944239 4 C s
132 -2.806800 5 C py 16 -2.592314 1 C py
188 -2.208616 8 H s 15 2.178341 1 C px
518 2.074038 22 H s 372 -1.954761 15 H s
Vector 81 Occ=0.000000D+00 E= 5.631072D-02
MO Center= 3.7D-01, -2.4D+00, -9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.554985 6 C px 15 -2.769960 1 C px
132 2.647027 5 C py 518 2.414188 22 H s
372 2.343251 15 H s 103 2.299863 4 C py
44 2.237926 2 C px 392 -2.218946 17 H s
208 2.058395 9 N s 324 1.783827 13 O s
Vector 82 Occ=0.000000D+00 E= 6.039141D-02
MO Center= 2.6D-01, -6.3D-01, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.020947 6 C px 188 -3.268499 8 H s
353 -3.192115 14 N s 16 -3.081230 1 C py
237 3.010312 10 C s 208 2.954242 9 N s
392 -2.522025 17 H s 15 -2.485404 1 C px
178 -2.287122 7 H s 43 2.157263 2 C s
Vector 83 Occ=0.000000D+00 E= 6.763618D-02
MO Center= -8.8D-01, -1.2D+00, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.947669 1 C py 295 -3.786411 12 N s
237 -3.759137 10 C s 266 -3.389851 11 N s
101 3.257308 4 C s 103 3.092162 4 C py
44 -2.993912 2 C px 162 2.836614 6 C pz
46 2.672283 2 C pz 45 2.549369 2 C py
Vector 84 Occ=0.000000D+00 E= 7.073174D-02
MO Center= -6.7D-02, -8.4D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.515151 1 C py 295 -3.053890 12 N s
353 1.973370 14 N s 372 -1.931903 15 H s
46 1.878869 2 C pz 103 1.814669 4 C py
101 1.697910 4 C s 162 1.647668 6 C pz
75 -1.590828 3 C pz 266 1.560081 11 N s
Vector 85 Occ=0.000000D+00 E= 7.461432D-02
MO Center= 7.5D-02, -1.2D+00, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.723794 5 C py 188 2.980871 8 H s
295 -2.947788 12 N s 44 -2.538009 2 C px
266 -2.547271 11 N s 392 2.394029 17 H s
16 2.310875 1 C py 382 -2.286704 16 H s
101 2.255746 4 C s 161 -2.187285 6 C py
Vector 86 Occ=0.000000D+00 E= 8.183937D-02
MO Center= -5.2D-02, 9.1D-02, -4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.533982 1 C py 160 -4.586488 6 C px
208 -3.344811 9 N s 101 3.050843 4 C s
73 -2.438125 3 C px 178 -2.350659 7 H s
132 2.234820 5 C py 382 2.167420 16 H s
103 2.002988 4 C py 161 -1.772934 6 C py
Vector 87 Occ=0.000000D+00 E= 8.745906D-02
MO Center= -8.0D-03, -1.0D+00, -8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.615778 10 C s 16 -5.196267 1 C py
101 -4.174556 4 C s 208 -3.364817 9 N s
104 2.624027 4 C pz 266 2.423258 11 N s
239 -2.037091 10 C py 17 1.776135 1 C pz
269 -1.706285 11 N pz 178 -1.634499 7 H s
Vector 88 Occ=0.000000D+00 E= 8.978378D-02
MO Center= -8.5D-01, -1.1D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.631815 14 N s 295 -4.507290 12 N s
131 3.610312 5 C px 160 -3.433396 6 C px
237 3.334172 10 C s 162 3.123841 6 C pz
567 3.067491 24 O s 188 -2.929340 8 H s
208 -2.623276 9 N s 102 -2.517054 4 C px
Vector 89 Occ=0.000000D+00 E= 9.418730D-02
MO Center= 3.2D-01, -1.1D+00, -6.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.579384 1 C py 101 7.601898 4 C s
353 -6.959709 14 N s 266 -6.782543 11 N s
188 -6.518654 8 H s 103 6.215314 4 C py
208 -6.216135 9 N s 131 4.941964 5 C px
44 4.758746 2 C px 161 3.725012 6 C py
Vector 90 Occ=0.000000D+00 E= 9.808094D-02
MO Center= -5.6D-01, -2.6D-01, -8.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.208190 10 C s 15 -6.221646 1 C px
16 -5.610233 1 C py 73 -4.695016 3 C px
178 -4.507517 7 H s 101 -4.453091 4 C s
131 -4.384882 5 C px 160 4.234746 6 C px
74 -3.882961 3 C py 44 3.550459 2 C px
Vector 91 Occ=0.000000D+00 E= 1.032673D-01
MO Center= 7.1D-02, -1.3D+00, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.153007 5 C px 73 6.908694 3 C px
178 5.947874 7 H s 188 -5.370747 8 H s
160 -3.635690 6 C px 74 3.398125 3 C py
102 -3.358982 4 C px 15 3.105385 1 C px
208 -3.016133 9 N s 237 2.603747 10 C s
Vector 92 Occ=0.000000D+00 E= 1.070242D-01
MO Center= 3.1D-01, 1.0D-01, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.998372 18 O s 266 3.921216 11 N s
295 3.321160 12 N s 353 -3.209846 14 N s
101 -2.758261 4 C s 354 -2.747583 14 N px
237 -2.730569 10 C s 355 2.461662 14 N py
46 -2.338059 2 C pz 470 -2.300290 20 O s
Vector 93 Occ=0.000000D+00 E= 1.110553D-01
MO Center= -9.2D-01, -3.9D-02, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.630118 10 C s 16 5.914762 1 C py
101 5.426214 4 C s 266 -4.767857 11 N s
74 4.601393 3 C py 178 4.267903 7 H s
211 4.115252 9 N pz 73 3.798936 3 C px
295 3.568016 12 N s 103 -3.473904 4 C py
Vector 94 Occ=0.000000D+00 E= 1.151164D-01
MO Center= -5.5D-01, -7.8D-01, -3.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.214247 10 C s 131 -6.366370 5 C px
101 -6.011804 4 C s 160 5.819156 6 C px
178 5.198318 7 H s 188 5.222181 8 H s
208 -4.763375 9 N s 14 -4.363403 1 C s
295 -4.038188 12 N s 266 4.010649 11 N s
Vector 95 Occ=0.000000D+00 E= 1.167564D-01
MO Center= -2.5D-01, 3.6D-01, -4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.554784 10 C s 266 -3.779675 11 N s
268 3.749865 11 N py 382 -3.732941 16 H s
295 -3.454651 12 N s 499 -3.138412 21 O s
211 2.943164 9 N pz 17 2.797011 1 C pz
45 2.754154 2 C py 103 2.727061 4 C py
Vector 96 Occ=0.000000D+00 E= 1.232880D-01
MO Center= 4.5D-01, 3.6D-02, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.066993 11 N py 470 5.015885 20 O s
353 4.673835 14 N s 101 4.528111 4 C s
237 -4.302672 10 C s 16 4.278779 1 C py
160 -3.784269 6 C px 15 3.507250 1 C px
266 -3.500331 11 N s 499 -3.464229 21 O s
Vector 97 Occ=0.000000D+00 E= 1.298276D-01
MO Center= -4.0D-01, 9.5D-01, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.004796 9 N s 17 -7.606438 1 C pz
266 -6.388625 11 N s 46 5.833804 2 C pz
16 -5.443347 1 C py 162 5.396878 6 C pz
382 -5.118582 16 H s 372 4.396297 15 H s
237 -4.247466 10 C s 75 -4.177454 3 C pz
Vector 98 Occ=0.000000D+00 E= 1.341589D-01
MO Center= 3.1D-02, 4.5D-01, -6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.730590 1 C py 101 17.209846 4 C s
237 -8.939647 10 C s 160 -8.145752 6 C px
208 -7.908661 9 N s 266 -7.436597 11 N s
132 6.919421 5 C py 43 -4.963234 2 C s
159 -4.972214 6 C s 295 4.875583 12 N s
Vector 99 Occ=0.000000D+00 E= 1.354275D-01
MO Center= -9.4D-01, -4.9D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.179613 2 C px 15 -5.782917 1 C px
567 -5.654808 24 O s 73 -5.017097 3 C px
103 -5.027234 4 C py 237 4.904684 10 C s
45 -4.794866 2 C py 538 4.747606 23 O s
132 4.498317 5 C py 296 -4.451755 12 N px
Vector 100 Occ=0.000000D+00 E= 1.368056D-01
MO Center= -2.2D-01, 5.7D-01, -1.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.897187 11 N s 101 -10.525297 4 C s
16 -10.343600 1 C py 208 -8.034319 9 N s
162 5.331295 6 C pz 382 5.288451 16 H s
44 -4.820034 2 C px 269 -4.432826 11 N pz
237 4.202863 10 C s 133 -4.070909 5 C pz
Vector 101 Occ=0.000000D+00 E= 1.468208D-01
MO Center= -6.7D-01, 8.5D-01, -3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.132491 1 C py 208 -10.881824 9 N s
101 10.176238 4 C s 160 -10.155144 6 C px
353 8.456635 14 N s 237 -8.357581 10 C s
15 6.413578 1 C px 74 5.516435 3 C py
43 -5.141059 2 C s 162 4.280511 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.485445D-01
MO Center= -3.1D-01, -3.1D-01, -5.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.621450 1 C py 101 9.883634 4 C s
44 9.399888 2 C px 15 -8.656969 1 C px
132 7.009960 5 C py 160 6.507119 6 C px
237 -6.486826 10 C s 266 -6.310533 11 N s
102 5.874731 4 C px 159 -5.239934 6 C s
Vector 103 Occ=0.000000D+00 E= 1.552231D-01
MO Center= 1.0D-01, 8.1D-03, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.033137 14 N s 160 -7.362145 6 C px
208 -7.146914 9 N s 266 6.847489 11 N s
470 5.792825 20 O s 499 -5.696965 21 O s
268 5.238298 11 N py 103 4.842811 4 C py
237 -4.669991 10 C s 131 4.237402 5 C px
Vector 104 Occ=0.000000D+00 E= 1.557326D-01
MO Center= -2.6D-02, -1.5D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.959334 11 N s 44 6.268337 2 C px
237 -5.732239 10 C s 15 -5.444053 1 C px
208 -5.256637 9 N s 567 -4.846132 24 O s
295 4.478637 12 N s 46 4.057751 2 C pz
188 3.796894 8 H s 296 -3.472793 12 N px
Vector 105 Occ=0.000000D+00 E= 1.577777D-01
MO Center= 4.0D-01, 6.3D-01, -9.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.758275 2 C py 16 -6.598991 1 C py
441 -5.679343 19 O s 101 -5.276239 4 C s
44 -4.938086 2 C px 74 -4.921938 3 C py
392 -4.850021 17 H s 295 -4.400543 12 N s
43 4.222365 2 C s 132 -4.224658 5 C py
Vector 106 Occ=0.000000D+00 E= 1.663678D-01
MO Center= -2.1D-01, 1.7D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.884448 1 C py 101 13.700922 4 C s
295 -9.420987 12 N s 266 -8.513281 11 N s
74 8.295483 3 C py 132 7.779986 5 C py
160 -5.870542 6 C px 103 -5.524776 4 C py
237 -5.187241 10 C s 441 -5.087325 19 O s
Vector 107 Occ=0.000000D+00 E= 1.721800D-01
MO Center= 7.1D-01, 4.0D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.758624 18 O s 46 -5.961861 2 C pz
208 -5.326976 9 N s 266 5.258587 11 N s
538 -4.692455 23 O s 355 4.195411 14 N py
441 -3.909682 19 O s 237 -3.657650 10 C s
356 -3.356511 14 N pz 295 3.280012 12 N s
Vector 108 Occ=0.000000D+00 E= 1.770319D-01
MO Center= -7.3D-01, -7.1D-02, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.792882 9 N s 160 11.553955 6 C px
353 -9.611980 14 N s 266 -8.762759 11 N s
17 -6.631840 1 C pz 15 -4.948806 1 C px
211 4.808467 9 N pz 412 4.139873 18 O s
162 4.004290 6 C pz 268 3.870252 11 N py
Vector 109 Occ=0.000000D+00 E= 1.813908D-01
MO Center= -4.2D-01, -1.1D+00, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.601200 12 N s 44 13.286884 2 C px
45 -9.752184 2 C py 103 -8.453663 4 C py
46 -7.801093 2 C pz 74 7.500965 3 C py
17 6.713601 1 C pz 353 -6.328850 14 N s
162 -6.220778 6 C pz 160 5.921823 6 C px
Vector 110 Occ=0.000000D+00 E= 1.821475D-01
MO Center= -2.6D-01, -7.5D-01, 1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.802481 12 N s 266 -14.137520 11 N s
16 12.935364 1 C py 101 11.995391 4 C s
44 11.798846 2 C px 237 -8.324523 10 C s
103 6.951251 4 C py 159 -6.151801 6 C s
43 -5.797950 2 C s 46 -5.365911 2 C pz
Vector 111 Occ=0.000000D+00 E= 1.855578D-01
MO Center= -2.4D-01, -8.5D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.082754 1 C py 17 10.459171 1 C pz
208 -10.351059 9 N s 15 8.473150 1 C px
101 8.383298 4 C s 160 -7.277960 6 C px
46 -6.881303 2 C pz 162 -6.256263 6 C pz
44 -5.246588 2 C px 355 -5.247267 14 N py
Vector 112 Occ=0.000000D+00 E= 1.861928D-01
MO Center= -1.6D-01, -5.9D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.145983 14 N s 160 -11.493720 6 C px
162 7.493427 6 C pz 161 -6.317714 6 C py
132 5.532894 5 C py 295 -5.418377 12 N s
74 4.959854 3 C py 43 -4.666772 2 C s
441 -4.677987 19 O s 44 -4.459713 2 C px
Vector 113 Occ=0.000000D+00 E= 1.961610D-01
MO Center= -1.6D-01, 6.2D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.778206 10 C s 266 13.761026 11 N s
101 -12.788930 4 C s 16 -12.069901 1 C py
208 -11.234815 9 N s 160 10.848819 6 C px
353 -10.235851 14 N s 162 -7.853724 6 C pz
132 -6.440032 5 C py 17 5.881375 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085351D-01
MO Center= 8.3D-01, -2.4D-01, 5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.154157 1 C py 101 17.780105 4 C s
353 -17.446753 14 N s 266 -12.280389 11 N s
237 -9.808102 10 C s 72 7.835485 3 C s
160 7.777200 6 C px 132 7.661297 5 C py
295 -7.601567 12 N s 268 7.218869 11 N py
Vector 115 Occ=0.000000D+00 E= 2.097111D-01
MO Center= 1.7D-01, -8.2D-02, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.115441 1 C py 101 8.956756 4 C s
208 -7.170988 9 N s 237 -5.601850 10 C s
160 -4.771824 6 C px 74 4.531665 3 C py
132 4.201793 5 C py 15 3.641832 1 C px
382 -3.362190 16 H s 355 -3.160792 14 N py
Vector 116 Occ=0.000000D+00 E= 2.146550D-01
MO Center= -8.9D-02, -2.2D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.006995 1 C pz 16 -8.940456 1 C py
101 -7.620108 4 C s 295 -7.109315 12 N s
266 6.321087 11 N s 46 -5.879726 2 C pz
162 -5.809571 6 C pz 44 -5.667033 2 C px
353 4.858269 14 N s 209 -3.928594 9 N px
Vector 117 Occ=0.000000D+00 E= 2.191039D-01
MO Center= 3.4D-01, -7.0D-01, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.451799 2 C px 295 9.607612 12 N s
15 -7.035137 1 C px 45 -5.562642 2 C py
16 5.477696 1 C py 188 -5.271182 8 H s
131 4.996471 5 C px 46 -4.919806 2 C pz
159 -4.902232 6 C s 160 4.686318 6 C px
Vector 118 Occ=0.000000D+00 E= 2.244819D-01
MO Center= 2.5D-02, -3.9D-01, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.395608 1 C py 101 12.092205 4 C s
44 8.822153 2 C px 266 -7.280050 11 N s
74 6.909854 3 C py 353 6.380635 14 N s
237 -6.194915 10 C s 159 -5.336312 6 C s
208 -5.115373 9 N s 162 4.633634 6 C pz
Vector 119 Occ=0.000000D+00 E= 2.278688D-01
MO Center= -9.2D-02, -2.1D-01, 2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.817144 1 C py 17 -8.791736 1 C pz
266 -7.804284 11 N s 46 7.426053 2 C pz
15 -7.330154 1 C px 101 6.704160 4 C s
44 5.278671 2 C px 160 5.216604 6 C px
159 -5.134627 6 C s 178 4.764277 7 H s
Vector 120 Occ=0.000000D+00 E= 2.312562D-01
MO Center= -3.4D-01, 5.3D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.043382 14 N s 160 -8.046748 6 C px
237 7.946988 10 C s 17 -6.032439 1 C pz
161 -5.278788 6 C py 162 5.135601 6 C pz
470 -5.134528 20 O s 295 4.771451 12 N s
268 -4.571532 11 N py 240 4.355550 10 C pz
Vector 121 Occ=0.000000D+00 E= 2.396098D-01
MO Center= -2.2D-01, -2.5D-03, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.495303 6 C px 16 -11.353404 1 C py
353 -9.154837 14 N s 15 -9.045524 1 C px
101 -8.741300 4 C s 131 -6.541267 5 C px
43 6.136780 2 C s 161 4.398366 6 C py
44 4.102508 2 C px 132 -3.838365 5 C py
Vector 122 Occ=0.000000D+00 E= 2.429186D-01
MO Center= -6.6D-01, -1.2D+00, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.870698 1 C py 237 -11.632777 10 C s
45 10.254910 2 C py 103 8.887461 4 C py
101 8.459491 4 C s 297 -5.813360 12 N py
132 5.376620 5 C py 208 -5.334709 9 N s
74 -5.164951 3 C py 538 3.939327 23 O s
Vector 123 Occ=0.000000D+00 E= 2.496879D-01
MO Center= -8.6D-01, 2.4D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.485396 2 C px 15 -10.181377 1 C px
101 9.207785 4 C s 16 9.072129 1 C py
237 -7.944397 10 C s 73 -6.431490 3 C px
132 5.221605 5 C py 266 -4.965802 11 N s
296 -4.274962 12 N px 72 4.071347 3 C s
Vector 124 Occ=0.000000D+00 E= 2.512778D-01
MO Center= -5.7D-01, -1.4D-02, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.627625 10 C s 17 9.969456 1 C pz
16 -8.791114 1 C py 162 -8.498134 6 C pz
101 -8.092320 4 C s 297 -7.161455 12 N py
295 -6.893168 12 N s 538 6.450827 23 O s
74 -5.584517 3 C py 131 -5.144478 5 C px
Vector 125 Occ=0.000000D+00 E= 2.583927D-01
MO Center= 3.1D-01, -1.1D+00, -8.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.840123 11 N s 16 -14.510901 1 C py
101 -14.034295 4 C s 132 -11.586717 5 C py
17 -8.501958 1 C pz 43 7.517035 2 C s
74 -7.219173 3 C py 237 -6.849558 10 C s
160 6.339899 6 C px 159 6.289535 6 C s
Vector 126 Occ=0.000000D+00 E= 2.605251D-01
MO Center= 1.2D-01, -1.9D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.270846 1 C py 101 21.571496 4 C s
208 -20.067392 9 N s 17 12.562880 1 C pz
160 -12.253840 6 C px 15 11.603656 1 C px
237 -11.432894 10 C s 131 10.933181 5 C px
74 9.950830 3 C py 46 -9.371460 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.623685D-01
MO Center= -2.4D-01, -5.5D-01, 4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.197921 1 C py 101 14.506245 4 C s
237 -10.279889 10 C s 266 -8.388571 11 N s
295 -8.408752 12 N s 132 7.052571 5 C py
45 6.132646 2 C py 208 -5.207597 9 N s
15 -4.969035 1 C px 14 4.705907 1 C s
Vector 128 Occ=0.000000D+00 E= 2.696313D-01
MO Center= -1.2D-01, 3.7D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.334100 10 C s 208 -12.073801 9 N s
266 8.005535 11 N s 44 7.392174 2 C px
295 7.233986 12 N s 15 -6.542246 1 C px
233 5.371819 10 C s 73 -4.115828 3 C px
161 -3.868361 6 C py 132 3.695012 5 C py
Vector 129 Occ=0.000000D+00 E= 2.773722D-01
MO Center= -2.8D-01, 9.9D-02, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.248548 1 C pz 46 -13.778395 2 C pz
162 -12.035331 6 C pz 295 9.562426 12 N s
353 -8.316030 14 N s 266 -7.624557 11 N s
237 -7.542822 10 C s 16 7.063851 1 C py
101 6.928280 4 C s 15 6.757112 1 C px
Vector 130 Occ=0.000000D+00 E= 2.799190D-01
MO Center= 3.0D-02, -9.0D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.864932 9 N s 44 -6.178901 2 C px
16 -5.101023 1 C py 297 4.573238 12 N py
295 -4.542413 12 N s 499 4.416957 21 O s
103 -4.394876 4 C py 104 4.403622 4 C pz
161 -4.288388 6 C py 266 -4.057885 11 N s
Vector 131 Occ=0.000000D+00 E= 2.869314D-01
MO Center= 7.3D-02, 2.9D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.398430 9 N s 16 -16.021649 1 C py
353 15.320264 14 N s 15 -14.835779 1 C px
101 -13.841454 4 C s 161 -10.890193 6 C py
131 -7.887399 5 C px 355 7.327632 14 N py
160 7.086834 6 C px 233 -6.706178 10 C s
Vector 132 Occ=0.000000D+00 E= 2.905425D-01
MO Center= 2.3D-01, -5.5D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.960939 14 N s 161 -7.811686 6 C py
73 7.458724 3 C px 355 6.961151 14 N py
441 -6.501517 19 O s 14 -6.454542 1 C s
162 6.024079 6 C pz 72 -5.842092 3 C s
178 5.514367 7 H s 44 -5.467517 2 C px
Vector 133 Occ=0.000000D+00 E= 2.926982D-01
MO Center= 3.1D-01, -1.9D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.060515 14 N s 16 6.286451 1 C py
208 -6.151862 9 N s 15 -5.167724 1 C px
155 -5.145439 6 C s 73 -4.980786 3 C px
101 4.404824 4 C s 354 -4.339503 14 N px
295 -4.230362 12 N s 238 3.675137 10 C px
Vector 134 Occ=0.000000D+00 E= 2.949446D-01
MO Center= -2.5D-01, -1.4D+00, -9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.839350 5 C px 73 10.840377 3 C px
266 8.768778 11 N s 102 -8.623037 4 C px
188 -7.865697 8 H s 160 -7.668116 6 C px
44 -5.894803 2 C px 208 -5.734876 9 N s
132 -5.348784 5 C py 15 5.320042 1 C px
Vector 135 Occ=0.000000D+00 E= 2.980215D-01
MO Center= -1.1D+00, -7.8D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.410797 1 C py 101 15.726419 4 C s
208 -13.907218 9 N s 15 12.461919 1 C px
295 11.911571 12 N s 160 -10.535706 6 C px
43 -8.925984 2 C s 266 -6.640466 11 N s
237 -6.511756 10 C s 74 6.275694 3 C py
Vector 136 Occ=0.000000D+00 E= 3.020190D-01
MO Center= 4.5D-01, -5.7D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.892327 1 C px 353 -6.605231 14 N s
160 -5.558155 6 C px 44 -5.231874 2 C px
355 4.979792 14 N py 412 4.546326 18 O s
46 3.817488 2 C pz 298 -3.753508 12 N pz
354 3.628120 14 N px 10 -3.433302 1 C s
Vector 137 Occ=0.000000D+00 E= 3.124473D-01
MO Center= 8.9D-01, 5.8D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.576515 11 N s 208 -9.872604 9 N s
353 -7.266976 14 N s 237 5.475667 10 C s
269 -4.387515 11 N pz 101 -3.780972 4 C s
412 3.555646 18 O s 268 -3.250248 11 N py
267 -3.201704 11 N px 296 3.185108 12 N px
Vector 138 Occ=0.000000D+00 E= 3.145016D-01
MO Center= -3.9D-01, 9.7D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.736224 9 N s 266 -13.064467 11 N s
16 -7.632740 1 C py 295 7.353057 12 N s
237 -6.604815 10 C s 46 5.467811 2 C pz
268 5.323973 11 N py 211 5.247774 9 N pz
209 5.037552 9 N px 567 -4.504059 24 O s
Vector 139 Occ=0.000000D+00 E= 3.151211D-01
MO Center= -5.6D-01, -3.8D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.355870 1 C py 101 11.878674 4 C s
295 10.748664 12 N s 160 -10.621544 6 C px
15 10.341155 1 C px 43 -9.940075 2 C s
296 9.722761 12 N px 74 7.925812 3 C py
353 6.897726 14 N s 324 -6.446093 13 O s
Vector 140 Occ=0.000000D+00 E= 3.182560D-01
MO Center= 4.6D-01, -4.2D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.407798 11 N s 210 -7.680519 9 N py
101 -7.087819 4 C s 295 -6.597418 12 N s
354 6.518999 14 N px 161 -5.924099 6 C py
45 5.882732 2 C py 16 -5.830643 1 C py
324 5.825970 13 O s 74 -4.946450 3 C py
Vector 141 Occ=0.000000D+00 E= 3.221487D-01
MO Center= 1.5D-01, 3.2D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.902649 9 N s 266 -13.066912 11 N s
44 9.033913 2 C px 17 -8.960265 1 C pz
15 -8.579582 1 C px 269 7.215598 11 N pz
211 6.543158 9 N pz 161 -6.486096 6 C py
237 6.337135 10 C s 45 -6.279755 2 C py
Vector 142 Occ=0.000000D+00 E= 3.258680D-01
MO Center= 3.8D-01, 7.7D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.786152 11 N s 208 -17.736775 9 N s
211 -12.368139 9 N pz 101 -11.254721 4 C s
161 -10.725498 6 C py 268 -8.838566 11 N py
269 -8.317943 11 N pz 103 -6.893967 4 C py
14 -5.706838 1 C s 210 -5.708054 9 N py
Vector 143 Occ=0.000000D+00 E= 3.317875D-01
MO Center= 1.0D-01, 1.4D+00, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.658723 11 N s 237 -8.051539 10 C s
295 7.464439 12 N s 101 -6.433110 4 C s
211 -6.388956 9 N pz 160 5.278654 6 C px
16 -5.115454 1 C py 131 -4.775076 5 C px
240 -3.888664 10 C pz 132 -3.641878 5 C py
Vector 144 Occ=0.000000D+00 E= 3.357164D-01
MO Center= -5.2D-01, 1.4D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.658471 9 N py 237 -13.087946 10 C s
101 11.235809 4 C s 266 -10.441036 11 N s
353 8.817337 14 N s 160 -8.144601 6 C px
45 7.960455 2 C py 10 7.827464 1 C s
44 7.486877 2 C px 73 -6.978082 3 C px
Vector 145 Occ=0.000000D+00 E= 3.397921D-01
MO Center= -4.9D-01, -7.8D-01, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.197135 3 C py 266 5.471543 11 N s
15 4.992648 1 C px 295 -4.898570 12 N s
160 -4.551547 6 C px 355 -4.373711 14 N py
353 -4.299131 14 N s 162 -4.272513 6 C pz
441 4.270733 19 O s 45 -3.806930 2 C py
Vector 146 Occ=0.000000D+00 E= 3.471631D-01
MO Center= 8.3D-01, -2.3D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.711210 11 N s 101 -29.727959 4 C s
16 -27.772576 1 C py 160 15.213495 6 C px
211 -10.759619 9 N pz 14 -10.229464 1 C s
43 9.012248 2 C s 132 -7.747444 5 C py
297 7.565771 12 N py 45 -7.279735 2 C py
Vector 147 Occ=0.000000D+00 E= 3.486601D-01
MO Center= -2.1D-01, -2.3D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.418008 1 C py 101 18.453357 4 C s
237 -15.179381 10 C s 266 -12.702839 11 N s
44 9.143991 2 C px 353 8.789667 14 N s
15 -8.446804 1 C px 159 -8.061017 6 C s
103 6.831184 4 C py 208 -6.383199 9 N s
Vector 148 Occ=0.000000D+00 E= 3.556879D-01
MO Center= 6.8D-01, -4.2D-01, 8.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.931444 1 C py 160 -14.467067 6 C px
208 -8.701777 9 N s 101 8.457227 4 C s
43 -6.501586 2 C s 103 6.047566 4 C py
15 5.487288 1 C px 131 5.507295 5 C px
353 5.471563 14 N s 355 -5.440456 14 N py
Vector 149 Occ=0.000000D+00 E= 3.612053D-01
MO Center= -1.1D+00, 1.2D-02, -9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.187766 2 C px 16 15.423981 1 C py
266 13.861548 11 N s 208 -10.982744 9 N s
15 -10.821858 1 C px 45 -10.804074 2 C py
353 10.694341 14 N s 159 -9.952977 6 C s
74 6.932564 3 C py 296 -6.105107 12 N px
Vector 150 Occ=0.000000D+00 E= 3.629987D-01
MO Center= 2.9D-01, 7.5D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.835158 11 N s 208 -21.134722 9 N s
211 -14.077472 9 N pz 295 11.140181 12 N s
101 -9.349130 4 C s 45 -9.003229 2 C py
268 -9.007384 11 N py 160 -8.761532 6 C px
353 8.455221 14 N s 14 -7.202189 1 C s
Vector 151 Occ=0.000000D+00 E= 3.687867D-01
MO Center= 1.9D-01, 2.3D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.426746 1 C py 101 12.369338 4 C s
237 -11.789312 10 C s 208 -9.848454 9 N s
45 8.379197 2 C py 160 -8.113634 6 C px
103 6.221871 4 C py 353 5.829645 14 N s
412 -5.533946 18 O s 210 -5.106055 9 N py
Vector 152 Occ=0.000000D+00 E= 3.712101D-01
MO Center= -5.4D-02, 3.0D-01, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.225831 4 C py 266 -13.011554 11 N s
16 12.450703 1 C py 297 -11.188012 12 N py
161 10.538669 6 C py 538 9.521875 23 O s
295 -9.316537 12 N s 101 8.817943 4 C s
45 6.331274 2 C py 74 -5.706382 3 C py
Vector 153 Occ=0.000000D+00 E= 3.782794D-01
MO Center= -2.5D-01, -4.2D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.258106 1 C py 295 -12.718370 12 N s
103 11.972349 4 C py 45 11.843954 2 C py
208 -8.746247 9 N s 101 8.008950 4 C s
74 -7.214817 3 C py 268 6.458326 11 N py
355 -6.279302 14 N py 441 6.026532 19 O s
Vector 154 Occ=0.000000D+00 E= 3.835697D-01
MO Center= 1.4D-01, 8.9D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 33.195431 1 C py 101 33.223508 4 C s
266 -28.375317 11 N s 208 -25.385079 9 N s
103 13.810917 4 C py 237 -12.279521 10 C s
45 12.208947 2 C py 72 11.363031 3 C s
14 11.080796 1 C s 353 -10.265879 14 N s
Vector 155 Occ=0.000000D+00 E= 3.890426D-01
MO Center= 9.0D-02, 7.9D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 48.558013 11 N s 101 -35.333901 4 C s
16 -29.660366 1 C py 208 -18.949781 9 N s
237 17.658325 10 C s 211 -17.490674 9 N pz
268 -13.435863 11 N py 132 -12.997664 5 C py
44 -12.257168 2 C px 14 -11.744201 1 C s
Vector 156 Occ=0.000000D+00 E= 3.940077D-01
MO Center= -7.5D-01, -9.0D-03, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.660825 1 C py 101 26.708439 4 C s
295 24.726228 12 N s 160 -19.315885 6 C px
43 -13.748538 2 C s 266 -12.470503 11 N s
567 -11.497869 24 O s 353 11.400182 14 N s
15 10.874912 1 C px 208 -10.527181 9 N s
Vector 157 Occ=0.000000D+00 E= 4.011512D-01
MO Center= 4.7D-01, 4.9D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.313319 1 C py 208 -20.826018 9 N s
353 -15.574979 14 N s 101 15.226598 4 C s
470 -10.077411 20 O s 160 -9.460938 6 C px
15 8.592021 1 C px 17 8.085213 1 C pz
131 7.513934 5 C px 132 7.375654 5 C py
Vector 158 Occ=0.000000D+00 E= 4.108232D-01
MO Center= 6.4D-01, 7.6D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.954244 9 N s 353 -26.132734 14 N s
16 -19.009464 1 C py 101 -12.841166 4 C s
160 12.149373 6 C px 266 -11.247332 11 N s
441 11.012754 19 O s 17 -9.738371 1 C pz
267 9.213542 11 N px 412 8.570972 18 O s
Vector 159 Occ=0.000000D+00 E= 4.142319D-01
MO Center= -7.9D-01, 6.1D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.094987 12 N s 44 18.409228 2 C px
15 -16.198576 1 C px 160 14.160091 6 C px
208 12.222086 9 N s 237 11.943738 10 C s
296 -11.613016 12 N px 567 -10.779417 24 O s
45 -10.466643 2 C py 101 -9.436035 4 C s
Vector 160 Occ=0.000000D+00 E= 4.174225D-01
MO Center= 7.3D-01, 2.2D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 25.119617 14 N s 208 21.480825 9 N s
16 -14.422835 1 C py 266 -12.443084 11 N s
412 -10.036754 18 O s 237 9.805635 10 C s
101 -9.423382 4 C s 441 -8.431659 19 O s
269 8.284326 11 N pz 160 -8.100928 6 C px
Vector 161 Occ=0.000000D+00 E= 4.276653D-01
MO Center= -3.7D-01, 2.1D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.422548 11 N s 101 -14.971803 4 C s
16 -13.855353 1 C py 211 -12.329162 9 N pz
295 11.734642 12 N s 160 11.179898 6 C px
353 -11.187385 14 N s 210 9.538487 9 N py
567 -9.414277 24 O s 17 8.386593 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.380042D-01
MO Center= -4.0D-01, 2.5D-02, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.346646 11 N s 160 -10.990470 6 C px
15 9.384868 1 C px 44 -9.117762 2 C px
237 -8.254200 10 C s 17 -7.309586 1 C pz
162 7.011224 6 C pz 68 5.506579 3 C s
356 -5.346740 14 N pz 208 -5.124631 9 N s
Vector 163 Occ=0.000000D+00 E= 4.446025D-01
MO Center= 4.3D-02, -6.1D-02, -6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.266070 1 C py 101 12.657509 4 C s
470 -10.883692 20 O s 266 -9.545218 11 N s
160 -8.829364 6 C px 499 8.410136 21 O s
74 8.133502 3 C py 39 -7.080123 2 C s
155 -7.049550 6 C s 15 6.396959 1 C px
Vector 164 Occ=0.000000D+00 E= 4.483352D-01
MO Center= -3.4D-02, -9.7D-03, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.702884 11 N s 101 -14.695616 4 C s
470 -14.735029 20 O s 44 -13.944052 2 C px
74 -10.023817 3 C py 16 -9.099020 1 C py
46 9.128715 2 C pz 17 -9.015959 1 C pz
160 -8.720931 6 C px 15 7.646375 1 C px
Vector 165 Occ=0.000000D+00 E= 4.591413D-01
MO Center= -5.3D-02, -4.6D-01, 5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.870611 1 C py 101 13.839019 4 C s
208 -13.163260 9 N s 441 10.618218 19 O s
355 -5.944421 14 N py 237 -5.884055 10 C s
324 -5.405336 13 O s 72 4.960542 3 C s
210 4.569609 9 N py 538 -4.517820 23 O s
Vector 166 Occ=0.000000D+00 E= 4.653380D-01
MO Center= -3.4D-01, -6.2D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.790728 12 N s 538 -11.787995 23 O s
266 11.045392 11 N s 353 9.301726 14 N s
441 -9.159278 19 O s 237 -8.678957 10 C s
68 -8.592685 3 C s 44 8.003385 2 C px
10 -7.759520 1 C s 499 -7.596843 21 O s
Vector 167 Occ=0.000000D+00 E= 4.672681D-01
MO Center= -8.1D-01, -2.7D-01, 3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 13.150210 23 O s 208 -10.480493 9 N s
567 -9.685024 24 O s 160 -9.121022 6 C px
295 -7.799255 12 N s 499 -6.974187 21 O s
298 -6.880995 12 N pz 268 6.823129 11 N py
297 -6.819149 12 N py 16 6.533838 1 C py
Vector 168 Occ=0.000000D+00 E= 4.760513D-01
MO Center= 1.3D-01, 3.8D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.523813 9 N py 353 11.596521 14 N s
538 10.883203 23 O s 160 -9.420911 6 C px
441 -9.173999 19 O s 295 -8.982103 12 N s
268 -8.210007 11 N py 16 7.809578 1 C py
101 7.735343 4 C s 266 -7.499344 11 N s
Vector 169 Occ=0.000000D+00 E= 4.782944D-01
MO Center= -3.5D-02, -4.3D-01, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.977900 19 O s 295 10.894596 12 N s
567 -10.919178 24 O s 412 -10.270429 18 O s
44 9.215619 2 C px 266 8.818673 11 N s
68 -8.600538 3 C s 355 -7.907304 14 N py
297 -7.458200 12 N py 208 -7.391383 9 N s
Vector 170 Occ=0.000000D+00 E= 4.834442D-01
MO Center= 1.6D-01, -4.9D-01, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.948180 11 N s 412 -15.068272 18 O s
160 -13.613926 6 C px 353 12.286611 14 N s
567 11.983637 24 O s 101 -11.466337 4 C s
208 -11.007707 9 N s 15 10.863570 1 C px
44 -10.161798 2 C px 538 -9.851715 23 O s
Vector 171 Occ=0.000000D+00 E= 4.938726D-01
MO Center= -5.9D-01, 2.1D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.212579 1 C py 266 -21.032105 11 N s
101 20.318886 4 C s 499 14.883027 21 O s
268 -11.036966 11 N py 567 10.776299 24 O s
538 -10.686256 23 O s 470 -9.709939 20 O s
210 9.111040 9 N py 237 -8.805455 10 C s
Vector 172 Occ=0.000000D+00 E= 5.013711D-01
MO Center= -2.4D-01, 6.1D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 13.037222 21 O s 567 -11.044556 24 O s
470 -10.049591 20 O s 16 9.628146 1 C py
101 9.238421 4 C s 237 -8.682216 10 C s
266 -8.664132 11 N s 10 -6.948764 1 C s
538 6.924751 23 O s 44 6.710874 2 C px
center of mass
--------------
x = -0.06214497 y = -0.02883712 z = 0.03199856
moments of inertia (a.u.)
------------------
4067.760963240318 -151.746856454789 566.028890476755
-151.746856454789 3680.325766054446 -531.743808358120
566.028890476755 -531.743808358120 6150.479993484028
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.209939 4.777508 4.777508 -9.764955
1 0 1 0 -2.199750 1.635332 1.635332 -5.470414
1 0 0 1 -1.571347 -0.387787 -0.387787 -0.795774
2 2 0 0 -88.921438 -775.047325 -775.047325 1461.173212
2 1 1 0 -5.122333 -36.791627 -36.791627 68.460920
2 1 0 1 0.834089 142.505222 142.505222 -284.176355
2 0 2 0 -67.723608 -900.392051 -900.392051 1733.060493
2 0 1 1 -3.821350 -129.467973 -129.467973 255.114597
2 0 0 2 -79.394809 -246.188508 -246.188508 412.982206
Line search:
step= 1.00 grad=-6.3D-07 hess=-6.8D-07 energy= -1015.931785 mode=accept
new step= 1.00 predicted energy= -1015.931785
--------
Step 35
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07432491 0.06476092 -0.17590723
2 C 6.0000 -1.27643279 -0.59489814 0.12100334
3 C 6.0000 -1.41908600 -1.96760927 0.04863972
4 C 6.0000 -0.32104137 -2.75373344 -0.28658181
5 C 6.0000 0.89352800 -2.14522197 -0.58419238
6 C 6.0000 0.98561544 -0.76510121 -0.55218667
7 H 1.0000 -2.37251669 -2.42440843 0.26155315
8 H 1.0000 1.76857434 -2.72335982 -0.84443404
9 N 7.0000 0.07972230 1.46775897 -0.10551604
10 C 6.0000 -0.41303985 2.39170267 -1.12034586
11 N 7.0000 0.48361838 1.99316694 1.10908253
12 N 7.0000 -2.48396951 0.16132896 0.53202448
13 O 8.0000 -0.50355327 -4.09463494 -0.31316704
14 N 7.0000 2.29065781 -0.19242097 -0.94975256
15 H 1.0000 -1.33008177 2.88122599 -0.79528593
16 H 1.0000 -0.59251037 1.81224280 -2.02099903
17 H 1.0000 0.34500077 3.14133125 -1.32885638
18 O 8.0000 3.28861029 -0.79455825 -0.58410575
19 O 8.0000 2.27774026 0.81231527 -1.64370035
20 O 8.0000 0.84213137 1.19077767 1.96294725
21 O 8.0000 0.46661589 3.20841346 1.20566504
22 H 1.0000 0.31612316 -4.54938086 -0.53284926
23 O 8.0000 -2.32692048 1.18728486 1.17323345
24 O 8.0000 -3.56256101 -0.31218609 0.20366773
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3549848191
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.7649551439 -5.4704140354 -0.7957736905
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931785460524
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.140454 0.122380 -0.332416 -0.000022 -0.000066 -0.000142
2 C -2.412108 -1.124194 0.228663 0.000060 0.000010 0.000022
3 C -2.681684 -3.718242 0.091916 -0.000047 0.000024 -0.000020
4 C -0.606680 -5.203802 -0.541561 -0.000006 -0.000010 0.000042
5 C 1.688523 -4.053882 -1.103964 0.000067 0.000004 0.000029
6 C 1.862543 -1.445832 -1.043482 0.000017 0.000013 0.000052
7 H -4.483406 -4.581468 0.494264 0.000009 -0.000019 -0.000018
8 H 3.342121 -5.146404 -1.595749 -0.000008 -0.000009 -0.000024
9 N 0.150653 2.773662 -0.199396 -0.000141 0.000045 0.000125
10 C -0.780532 4.519663 -2.117147 -0.000097 -0.000037 -0.000111
11 N 0.913906 3.766539 2.095862 0.000055 -0.000021 -0.000082
12 N -4.694022 0.304868 1.005380 -0.000053 -0.000059 -0.000014
13 O -0.951578 -7.737738 -0.591800 -0.000006 0.000007 -0.000018
14 N 4.328716 -0.363623 -1.794772 -0.000015 0.000017 -0.000013
15 H -2.513490 5.444728 -1.502872 0.000040 0.000043 0.000056
16 H -1.119682 3.424642 -3.819134 0.000064 -0.000011 0.000002
17 H 0.651957 5.936255 -2.511174 0.000006 0.000004 0.000023
18 O 6.214572 -1.501497 -1.103800 0.000015 -0.000019 0.000008
19 O 4.304305 1.535053 -3.106143 -0.000018 0.000000 0.000010
20 O 1.591398 2.250244 3.709432 0.000013 -0.000017 0.000027
21 O 0.881776 6.063022 2.278377 -0.000005 0.000042 -0.000006
22 H 0.597386 -8.597083 -1.006939 0.000006 -0.000005 0.000005
23 O -4.397242 2.243643 2.217090 -0.000001 0.000020 0.000058
24 O -6.732264 -0.589946 0.384876 0.000067 0.000043 -0.000014
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 58.09 |
----------------------------------------
| WALL | 0.03 | 64.94 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 35 -1015.93178546 -1.3D-06 0.00007 0.00002 0.00100 0.00445 11254.8
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40299 -0.00004
2 Stretch 1 6 1.39776 0.00000
3 Stretch 1 9 1.41318 0.00004
4 Stretch 2 3 1.38200 0.00001
5 Stretch 2 12 1.48289 0.00000
6 Stretch 3 4 1.39143 0.00001
7 Stretch 3 7 1.07844 0.00000
8 Stretch 4 5 1.39070 0.00002
9 Stretch 4 13 1.35353 0.00000
10 Stretch 5 6 1.38356 0.00000
11 Stretch 5 8 1.08059 0.00000
12 Stretch 6 14 1.47958 -0.00002
13 Stretch 9 10 1.45821 0.00001
14 Stretch 9 11 1.38363 -0.00003
15 Stretch 10 15 1.08916 0.00000
16 Stretch 10 16 1.08589 -0.00001
17 Stretch 10 17 1.08630 0.00000
18 Stretch 11 20 1.22533 0.00003
19 Stretch 11 21 1.21920 0.00004
20 Stretch 12 23 1.22000 0.00005
21 Stretch 12 24 1.22286 -0.00007
22 Stretch 13 22 0.96277 0.00000
23 Stretch 14 18 1.22155 0.00002
24 Stretch 14 19 1.22116 -0.00001
25 Bend 1 2 3 122.98259 0.00001
26 Bend 1 2 12 121.10450 -0.00001
27 Bend 1 6 5 123.22912 0.00000
28 Bend 1 6 14 120.75689 -0.00001
29 Bend 1 9 10 123.88641 -0.00001
30 Bend 1 9 11 116.90675 0.00003
31 Bend 2 1 6 115.31272 0.00002
32 Bend 2 1 9 123.34312 -0.00001
33 Bend 2 3 4 119.49431 -0.00001
34 Bend 2 3 7 120.10908 0.00001
35 Bend 2 12 23 118.01545 0.00001
36 Bend 2 12 24 116.50953 0.00000
37 Bend 3 2 12 115.91256 0.00000
38 Bend 3 4 5 119.57440 0.00000
39 Bend 3 4 13 117.26000 0.00000
40 Bend 4 3 7 120.39312 -0.00001
41 Bend 4 5 6 119.31755 -0.00002
42 Bend 4 5 8 121.64566 0.00000
43 Bend 4 13 22 110.95329 0.00000
44 Bend 5 4 13 123.16408 0.00000
45 Bend 5 6 14 116.01362 0.00000
46 Bend 6 1 9 121.34412 -0.00001
47 Bend 6 5 8 119.03631 0.00002
48 Bend 6 14 18 116.70288 0.00000
49 Bend 6 14 19 117.50491 -0.00001
50 Bend 9 10 15 111.19834 -0.00001
51 Bend 9 10 16 107.15522 -0.00001
52 Bend 9 10 17 109.57359 -0.00002
53 Bend 9 11 20 116.64488 0.00001
54 Bend 9 11 21 116.35748 -0.00001
55 Bend 10 9 11 117.96697 -0.00001
56 Bend 15 10 16 110.37856 0.00004
57 Bend 15 10 17 109.55288 0.00000
58 Bend 16 10 17 108.92753 0.00000
59 Bend 18 14 19 125.75447 0.00001
60 Bend 20 11 21 126.98376 0.00000
61 Bend 23 12 24 125.47152 0.00000
62 Torsion 1 2 3 4 2.32789 0.00002
63 Torsion 1 2 3 7 -178.34898 0.00001
64 Torsion 1 2 12 23 -32.55556 -0.00002
65 Torsion 1 2 12 24 148.08657 -0.00002
66 Torsion 1 6 5 4 2.88273 0.00000
67 Torsion 1 6 5 8 -177.36567 -0.00001
68 Torsion 1 6 14 18 141.61766 0.00000
69 Torsion 1 6 14 19 -40.48688 0.00001
70 Torsion 1 9 10 15 102.51292 0.00003
71 Torsion 1 9 10 16 -18.19153 0.00000
72 Torsion 1 9 10 17 -136.22957 0.00001
73 Torsion 1 9 11 20 9.34987 -0.00001
74 Torsion 1 9 11 21 -171.90940 -0.00001
75 Torsion 2 1 6 5 -2.51642 0.00001
76 Torsion 2 1 6 14 177.25598 0.00000
77 Torsion 2 1 9 10 -77.44070 0.00000
78 Torsion 2 1 9 11 89.54964 0.00002
79 Torsion 2 3 4 5 -1.97045 0.00000
80 Torsion 2 3 4 13 178.46311 0.00000
81 Torsion 3 2 1 6 -0.12349 -0.00002
82 Torsion 3 2 1 9 179.94632 -0.00001
83 Torsion 3 2 12 23 147.65267 -0.00002
84 Torsion 3 2 12 24 -31.70521 -0.00002
85 Torsion 3 4 5 6 -0.52586 0.00000
86 Torsion 3 4 5 8 179.72926 0.00001
87 Torsion 3 4 13 22 -178.57483 0.00000
88 Torsion 4 3 2 12 -177.88465 0.00001
89 Torsion 4 5 6 14 -176.89964 0.00001
90 Torsion 5 4 3 7 178.70839 0.00000
91 Torsion 5 4 13 22 1.87561 0.00000
92 Torsion 5 6 1 9 177.41529 0.00000
93 Torsion 5 6 14 18 -38.59418 0.00000
94 Torsion 5 6 14 19 139.30128 0.00000
95 Torsion 6 1 2 12 -179.90022 -0.00001
96 Torsion 6 1 9 10 102.63320 0.00000
97 Torsion 6 1 9 11 -90.37646 0.00002
98 Torsion 6 5 4 13 179.01374 -0.00001
99 Torsion 7 3 2 12 1.43848 0.00001
100 Torsion 7 3 4 13 -0.85806 0.00000
101 Torsion 8 5 4 13 -0.73114 0.00000
102 Torsion 8 5 6 14 2.85197 0.00000
103 Torsion 9 1 2 12 0.16960 -0.00001
104 Torsion 9 1 6 14 -2.81230 0.00000
105 Torsion 10 9 11 20 177.13444 0.00001
106 Torsion 10 9 11 21 -4.12483 0.00001
107 Torsion 11 9 10 15 -64.34959 0.00001
108 Torsion 11 9 10 16 174.94596 -0.00003
109 Torsion 11 9 10 17 56.90792 -0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.30589E-07
Largest S eigenvalue : 6.04004E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.31D-07 5.30D-07 5.43D-07 2.08D-06 4.17D-06 6.04D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 10845.2
Time prior to 1st pass: 10845.2
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317632820 -2.44D+03 6.19D-05 1.34D-04 10870.4
d= 0,ls=0.0,diis 2 -1015.9317866312 -2.33D-05 7.68D-06 3.19D-06 10891.9
d= 0,ls=0.0,diis 3 -1015.9317860028 6.28D-07 5.00D-06 1.20D-05 10913.5
Total DFT energy = -1015.931786002778
One electron energy = -4216.802553468666
Coulomb energy = 1904.417988031294
Exchange-Corr. energy = -127.865719467159
Nuclear repulsion energy = 1424.318498901752
Numeric. integr. density = 131.999983603166
Total iterative time = 68.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023621D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273943D+00
MO Center= 2.0D+00, -2.6D-02, -8.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.366649 14 N s 433 0.250740 19 O s
404 0.249225 18 O s 349 0.163346 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273292D+00
MO Center= -2.1D+00, 2.7D-01, 4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.366733 12 N s 530 0.251855 23 O s
559 0.248109 24 O s 291 0.159643 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262439D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400630 11 N s 491 0.250444 21 O s
462 0.239375 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130060D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505046 13 O s 320 0.349276 13 O s
312 -0.171467 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101537D+00
MO Center= 2.5D+00, -6.4D-02, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.353479 18 O s 433 -0.352835 19 O s
408 0.242813 18 O s 437 -0.242273 19 O s
347 -0.156324 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100549D+00
MO Center= -2.7D+00, 3.2D-01, 5.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353625 24 O s 530 -0.350852 23 O s
534 -0.246851 23 O s 563 0.245583 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080782D+00
MO Center= 5.7D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350551 21 O s 462 -0.347487 20 O s
466 -0.256659 20 O s 495 0.253708 21 O s
260 0.202911 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015715D+00
MO Center= 9.6D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401708 9 N s 204 0.243268 9 N s
6 0.179302 1 C s
Vector 27 Occ=2.000000D+00 E=-9.414931D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220473 6 C s 35 0.213894 2 C s
122 0.184643 5 C s 64 0.179976 3 C s
200 -0.156222 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768522D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262445 2 C s 151 -0.256348 6 C s
353 0.165023 14 N s 64 0.163979 3 C s
295 -0.162318 12 N s 122 -0.156807 5 C s
Vector 29 Occ=2.000000D+00 E=-8.348956D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278849 4 C s 6 -0.179608 1 C s
64 0.171192 3 C s 122 0.171631 5 C s
Vector 30 Occ=2.000000D+00 E=-7.736600D-01
MO Center= 5.9D-04, 9.7D-01, -4.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.193870 11 N s 229 -0.187712 10 C s
6 -0.180128 1 C s
Vector 31 Occ=2.000000D+00 E=-7.703436D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.316079 10 C s 6 -0.185838 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563618D-01
MO Center= 4.1D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280852 5 C s 64 -0.261060 3 C s
345 -0.160789 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990239D-01
MO Center= -4.5D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217883 4 C s 318 0.157583 13 O py
Vector 34 Occ=2.000000D+00 E=-6.491730D-01
MO Center= -2.3D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.143924 1 C py 287 0.144073 12 N s
151 0.137152 6 C s
Vector 35 Occ=2.000000D+00 E=-6.391933D-01
MO Center= 1.9D-01, -2.7D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219135 14 N s 408 -0.170660 18 O s
404 -0.166319 18 O s 437 -0.165240 19 O s
433 -0.160308 19 O s
Vector 36 Occ=2.000000D+00 E=-6.187086D-01
MO Center= 5.8D-02, -9.4D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154947 19 O s
Vector 37 Occ=2.000000D+00 E=-5.975044D-01
MO Center= -3.6D-01, -3.7D-01, -7.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.216508 9 N s 534 -0.173174 23 O s
266 -0.154813 11 N s 530 -0.151039 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867410D-01
MO Center= 5.6D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.304427 9 N s 466 -0.257807 20 O s
462 -0.237815 20 O s 258 0.233452 11 N s
495 -0.228498 21 O s 491 -0.204998 21 O s
266 -0.193749 11 N s 262 0.155104 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802253D-01
MO Center= 3.9D-02, -2.0D-03, -2.5D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.200717 9 N s 353 0.162416 14 N s
290 0.153132 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.732114D-01
MO Center= -7.1D-01, -3.2D-01, 3.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.200180 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.668127D-01
MO Center= 1.2D-01, 1.4D+00, 7.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271080 11 N px 255 0.178739 11 N px
263 0.165289 11 N px
Vector 42 Occ=2.000000D+00 E=-5.636325D-01
MO Center= 1.7D+00, -1.3D-01, -7.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241414 14 N pz 435 0.167944 19 O py
437 0.162867 19 O s 408 -0.161701 18 O s
344 0.158877 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583506D-01
MO Center= -1.9D+00, -6.8D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238178 24 O s 559 0.200734 24 O s
288 0.179527 12 N px 560 -0.171564 24 O px
Vector 44 Occ=2.000000D+00 E=-5.547019D-01
MO Center= -5.8D-02, 1.6D+00, 2.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.177887 21 O s
Vector 45 Occ=2.000000D+00 E=-5.491830D-01
MO Center= 9.8D-01, -8.2D-02, -4.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202664 14 N py 437 -0.189425 19 O s
408 0.164149 18 O s
Vector 46 Occ=2.000000D+00 E=-5.310949D-01
MO Center= 6.4D-02, -3.7D-01, 6.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.160615 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159053D-01
MO Center= -2.5D-01, 5.8D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.169491 20 O s 495 -0.165839 21 O s
260 0.156277 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870556D-01
MO Center= -5.8D-01, -3.9D-01, -7.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155222 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804505D-01
MO Center= -3.2D-01, -2.5D+00, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.230583 13 O pz 101 -0.216033 4 C s
16 -0.208248 1 C py 323 0.200491 13 O pz
96 0.199417 4 C pz 266 0.188301 11 N s
315 0.157092 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.721357D-01
MO Center= -6.3D-02, -8.9D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.138124 10 C px 65 0.135509 3 C px
186 0.129417 8 H s
Vector 51 Occ=2.000000D+00 E=-4.577552D-01
MO Center= -3.8D-01, 1.1D+00, -7.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.191058 10 C px 370 -0.169845 15 H s
Vector 52 Occ=2.000000D+00 E=-4.442087D-01
MO Center= -2.2D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222600 10 C py 380 -0.205122 16 H s
266 0.173381 11 N s 390 0.171540 17 H s
227 0.159461 10 C py 235 0.151310 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360525D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255521 13 O px 320 -0.221132 13 O s
321 0.200672 13 O px 313 0.179046 13 O px
94 -0.169374 4 C px 98 -0.161666 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148342D-01
MO Center= -2.0D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.258740 11 N s 319 -0.224680 13 O pz
101 -0.208479 4 C s 323 -0.200140 13 O pz
16 -0.188264 1 C py 9 0.160000 1 C pz
154 0.154953 6 C pz 315 -0.153429 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612050D-01
MO Center= -2.6D-02, -6.2D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.191618 18 O py 561 0.179390 24 O py
410 0.173792 18 O py 565 0.163490 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568810D-01
MO Center= 2.2D+00, 1.8D-01, -1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.315760 1 C py 436 0.245518 19 O pz
101 0.238767 4 C s 440 0.227074 19 O pz
407 -0.219141 18 O pz 160 -0.213685 6 C px
411 -0.194887 18 O pz 155 -0.170349 6 C s
432 0.169445 19 O pz 406 -0.155057 18 O py
Vector 57 Occ=2.000000D+00 E=-3.556829D-01
MO Center= -2.0D+00, 5.3D-01, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.225339 23 O pz 531 -0.215197 23 O px
537 0.209690 23 O pz 535 -0.201985 23 O px
529 0.156216 23 O pz 562 -0.153470 24 O pz
527 -0.150923 23 O px
Vector 58 Occ=2.000000D+00 E=-3.528134D-01
MO Center= -1.3D+00, 3.7D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.217167 12 N s 44 0.204679 2 C px
562 0.199802 24 O pz 16 0.195304 1 C py
566 0.184938 24 O pz 434 0.181430 19 O px
45 -0.169669 2 C py 438 0.168105 19 O px
353 0.159174 14 N s 101 0.155413 4 C s
Vector 59 Occ=2.000000D+00 E=-3.501059D-01
MO Center= 8.3D-01, 2.3D-01, -5.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.224917 19 O px 438 0.209822 19 O px
160 -0.169969 6 C px 430 0.157526 19 O px
407 -0.153187 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.445982D-01
MO Center= 4.7D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.406472 9 N s 494 0.280848 21 O pz
498 0.255401 21 O pz 16 -0.226764 1 C py
465 0.210265 20 O pz 490 0.196913 21 O pz
101 -0.189777 4 C s 469 0.181662 20 O pz
461 0.150775 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362186D-01
MO Center= -3.4D-01, -5.5D-02, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.214442 24 O py 565 0.193710 24 O py
406 -0.177386 18 O py 531 0.175120 23 O px
535 0.163806 23 O px 410 -0.157568 18 O py
434 0.151468 19 O px
Vector 62 Occ=2.000000D+00 E=-3.279500D-01
MO Center= 4.1D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.283902 20 O px 492 0.283984 21 O px
467 -0.257705 20 O px 496 0.257034 21 O px
459 -0.195409 20 O px 488 0.195405 21 O px
101 0.168765 4 C s 208 -0.163130 9 N s
16 0.154397 1 C py
Vector 63 Occ=2.000000D+00 E=-3.201143D-01
MO Center= 4.7D-03, -6.5D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.162813 11 N s 434 -0.156100 19 O px
38 -0.154387 2 C pz 125 0.154206 5 C pz
438 -0.150177 19 O px
Vector 64 Occ=2.000000D+00 E=-3.178993D-01
MO Center= 3.6D-01, 7.7D-01, 9.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.240013 20 O py 468 0.213911 20 O py
494 -0.209378 21 O pz 10 0.199358 1 C s
266 -0.196847 11 N s 498 -0.196762 21 O pz
460 0.168521 20 O py 469 0.162260 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.977617D-01
MO Center= 8.7D-02, 1.2D+00, 3.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.307730 9 N px 205 0.301361 9 N px
197 0.207230 9 N px 11 -0.165975 1 C px
Vector 66 Occ=2.000000D+00 E=-2.917397D-01
MO Center= 3.1D-02, -3.2D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.175258 1 C pz 319 0.167556 13 O pz
323 0.160715 13 O pz 494 -0.160945 21 O pz
498 -0.154039 21 O pz 464 0.150365 20 O py
Vector 67 Occ=0.000000D+00 E=-1.325196D-01
MO Center= -7.2D-01, -5.3D-01, -5.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.282981 1 C py 101 0.213164 4 C s
294 -0.208890 12 N pz 129 -0.192104 5 C pz
290 -0.185203 12 N pz 71 0.183911 3 C pz
266 -0.181452 11 N s 133 -0.168800 5 C pz
537 0.168366 23 O pz 162 0.164080 6 C pz
Vector 68 Occ=0.000000D+00 E=-1.251935D-01
MO Center= 5.5D-01, -8.6D-02, -4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.235121 1 C py 352 -0.234285 14 N pz
13 0.225679 1 C pz 101 0.214802 4 C s
348 -0.203855 14 N pz 411 0.183011 18 O pz
266 -0.179796 11 N s 294 -0.175289 12 N pz
440 0.170493 19 O pz 210 0.162507 9 N py
Vector 69 Occ=0.000000D+00 E=-6.559747D-02
MO Center= 4.9D-01, 1.5D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.469162 14 N s 263 0.397083 11 N px
259 0.335591 11 N px 160 -0.242466 6 C px
496 -0.242039 21 O px 467 -0.235479 20 O px
255 0.224778 11 N px 492 -0.206384 21 O px
295 -0.204071 12 N s 392 -0.202964 17 H s
Vector 70 Occ=0.000000D+00 E=-6.113383D-02
MO Center= 1.9D-01, -6.5D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.396069 1 C py 100 -0.337569 4 C pz
17 -0.333154 1 C pz 160 -0.293968 6 C px
208 -0.288938 9 N s 162 0.254121 6 C pz
266 0.255199 11 N s 96 -0.235136 4 C pz
13 -0.232499 1 C pz 101 0.229681 4 C s
Vector 71 Occ=0.000000D+00 E=-5.580086D-02
MO Center= -5.2D-01, -8.1D-01, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.490664 6 C pz 133 -0.460046 5 C pz
42 -0.339538 2 C pz 46 -0.313137 2 C pz
353 0.287082 14 N s 129 -0.265368 5 C pz
158 0.265893 6 C pz 38 -0.221935 2 C pz
75 0.220909 3 C pz 294 0.206619 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.070070D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.224866 8 H s 518 1.072593 22 H s
131 -0.878785 5 C px 101 -0.670726 4 C s
517 0.627007 22 H s 160 0.545189 6 C px
103 0.510043 4 C py 295 -0.506710 12 N s
44 -0.461161 2 C px 97 -0.422600 4 C s
Vector 73 Occ=0.000000D+00 E=-1.212814D-02
MO Center= -9.0D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.186217 10 C s 382 -2.165136 16 H s
208 -1.286354 9 N s 178 -1.277204 7 H s
233 1.103492 10 C s 73 -1.009264 3 C px
353 0.868295 14 N s 160 -0.841582 6 C px
44 0.830173 2 C px 392 -0.729681 17 H s
Vector 74 Occ=0.000000D+00 E= 2.370618D-03
MO Center= 6.1D-01, -2.0D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.556211 8 H s 131 -2.817902 5 C px
178 -2.584766 7 H s 73 -2.521143 3 C px
16 -2.296874 1 C py 101 -1.877442 4 C s
15 -1.667698 1 C px 208 1.611401 9 N s
237 -1.613734 10 C s 160 1.473264 6 C px
Vector 75 Occ=0.000000D+00 E= 5.866480D-03
MO Center= -2.3D+00, -1.9D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.969614 7 H s 73 2.766163 3 C px
72 -1.507202 3 C s 44 -1.427022 2 C px
15 1.409250 1 C px 101 -1.159385 4 C s
382 -1.137765 16 H s 353 1.063878 14 N s
131 1.027358 5 C px 160 -0.980919 6 C px
Vector 76 Occ=0.000000D+00 E= 1.100924D-02
MO Center= 2.5D-01, 3.6D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.763729 10 C s 188 3.288402 8 H s
160 2.738489 6 C px 131 -2.665099 5 C px
353 -1.760398 14 N s 372 -1.513275 15 H s
392 -1.428109 17 H s 103 -1.359529 4 C py
295 -1.363150 12 N s 518 -1.351351 22 H s
Vector 77 Occ=0.000000D+00 E= 2.726686D-02
MO Center= 2.0D-01, 7.1D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.094614 16 H s 295 2.581324 12 N s
208 -2.067581 9 N s 17 2.042425 1 C pz
392 -1.794602 17 H s 46 -1.515991 2 C pz
160 -1.392785 6 C px 211 -1.379987 9 N pz
269 -1.345615 11 N pz 372 -1.267370 15 H s
Vector 78 Occ=0.000000D+00 E= 3.314607D-02
MO Center= -3.0D-01, 6.0D-01, -9.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.091228 2 C px 160 2.876215 6 C px
295 2.731174 12 N s 392 2.558260 17 H s
353 -2.040088 14 N s 45 -1.927903 2 C py
372 -1.889197 15 H s 178 1.559138 7 H s
188 -1.549845 8 H s 103 -1.041341 4 C py
Vector 79 Occ=0.000000D+00 E= 3.793090D-02
MO Center= -6.2D-01, -1.0D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.347611 15 H s 162 1.825919 6 C pz
16 1.784871 1 C py 133 -1.530194 5 C pz
382 -1.515778 16 H s 101 1.464748 4 C s
295 -1.207330 12 N s 46 1.141207 2 C pz
208 -1.124224 9 N s 392 -1.048466 17 H s
Vector 80 Occ=0.000000D+00 E= 5.009150D-02
MO Center= -4.0D-01, 2.6D-02, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.283115 10 C s 103 3.708260 4 C py
44 -3.209037 2 C px 101 -2.964135 4 C s
132 -2.819623 5 C py 16 -2.621324 1 C py
188 -2.215453 8 H s 15 2.181458 1 C px
518 2.071685 22 H s 372 -1.953225 15 H s
Vector 81 Occ=0.000000D+00 E= 5.629291D-02
MO Center= 3.7D-01, -2.4D+00, -9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.553989 6 C px 15 -2.771238 1 C px
132 2.644174 5 C py 518 2.417269 22 H s
372 2.340649 15 H s 103 2.309632 4 C py
44 2.237809 2 C px 392 -2.220662 17 H s
208 2.039364 9 N s 324 1.784861 13 O s
Vector 82 Occ=0.000000D+00 E= 6.038964D-02
MO Center= 2.6D-01, -6.3D-01, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.020813 6 C px 188 -3.262136 8 H s
353 -3.206268 14 N s 16 -3.049546 1 C py
237 2.991719 10 C s 208 2.938494 9 N s
392 -2.527518 17 H s 15 -2.485589 1 C px
178 -2.287263 7 H s 43 2.150840 2 C s
Vector 83 Occ=0.000000D+00 E= 6.762093D-02
MO Center= -8.8D-01, -1.2D+00, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.935425 1 C py 295 -3.797395 12 N s
237 -3.754108 10 C s 266 -3.386130 11 N s
101 3.249729 4 C s 103 3.083015 4 C py
44 -3.005490 2 C px 162 2.844821 6 C pz
46 2.677452 2 C pz 45 2.551012 2 C py
Vector 84 Occ=0.000000D+00 E= 7.077317D-02
MO Center= -7.0D-02, -8.3D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.529605 1 C py 295 -3.050728 12 N s
353 1.955736 14 N s 372 -1.930810 15 H s
46 1.872776 2 C pz 103 1.833644 4 C py
101 1.710881 4 C s 162 1.648005 6 C pz
75 -1.588657 3 C pz 208 -1.546142 9 N s
Vector 85 Occ=0.000000D+00 E= 7.458275D-02
MO Center= 8.1D-02, -1.2D+00, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.740205 5 C py 188 2.989553 8 H s
295 -2.962900 12 N s 266 -2.560176 11 N s
44 -2.541391 2 C px 392 2.389373 17 H s
16 2.337893 1 C py 101 2.272825 4 C s
382 -2.278125 16 H s 161 -2.193091 6 C py
Vector 86 Occ=0.000000D+00 E= 8.183661D-02
MO Center= -5.1D-02, 1.0D-01, -4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.521148 1 C py 160 -4.582131 6 C px
208 -3.336011 9 N s 101 3.038912 4 C s
73 -2.434587 3 C px 178 -2.347497 7 H s
132 2.223998 5 C py 382 2.179720 16 H s
103 1.999989 4 C py 161 -1.755998 6 C py
Vector 87 Occ=0.000000D+00 E= 8.745254D-02
MO Center= -1.5D-02, -1.0D+00, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.616347 10 C s 16 -5.196125 1 C py
101 -4.160759 4 C s 208 -3.366233 9 N s
104 2.632392 4 C pz 266 2.416537 11 N s
239 -2.039147 10 C py 17 1.774508 1 C pz
269 -1.704543 11 N pz 178 -1.632940 7 H s
Vector 88 Occ=0.000000D+00 E= 8.979146D-02
MO Center= -8.4D-01, -1.1D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.609115 14 N s 295 -4.507640 12 N s
131 3.623388 5 C px 160 -3.428488 6 C px
237 3.268900 10 C s 162 3.144475 6 C pz
567 3.070722 24 O s 188 -2.938770 8 H s
208 -2.612676 9 N s 102 -2.517930 4 C px
Vector 89 Occ=0.000000D+00 E= 9.415747D-02
MO Center= 3.2D-01, -1.1D+00, -6.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.579561 1 C py 101 7.598009 4 C s
353 -6.992321 14 N s 266 -6.803178 11 N s
188 -6.497129 8 H s 103 6.211907 4 C py
208 -6.208131 9 N s 131 4.923154 5 C px
44 4.764220 2 C px 161 3.722200 6 C py
Vector 90 Occ=0.000000D+00 E= 9.811017D-02
MO Center= -5.6D-01, -2.6D-01, -8.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.193983 10 C s 15 -6.207707 1 C px
16 -5.639515 1 C py 73 -4.699297 3 C px
178 -4.521466 7 H s 101 -4.483522 4 C s
131 -4.395812 5 C px 160 4.221313 6 C px
74 -3.890743 3 C py 44 3.535457 2 C px
Vector 91 Occ=0.000000D+00 E= 1.032636D-01
MO Center= 8.1D-02, -1.3D+00, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.156345 5 C px 73 6.897050 3 C px
178 5.939950 7 H s 188 -5.370060 8 H s
160 -3.640450 6 C px 74 3.396210 3 C py
102 -3.346460 4 C px 15 3.111699 1 C px
208 -3.016766 9 N s 16 2.626477 1 C py
Vector 92 Occ=0.000000D+00 E= 1.070254D-01
MO Center= 3.1D-01, 1.0D-01, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.994730 18 O s 266 3.940337 11 N s
295 3.291744 12 N s 353 -3.197815 14 N s
101 -2.769919 4 C s 237 -2.754904 10 C s
354 -2.752177 14 N px 355 2.461018 14 N py
46 -2.354548 2 C pz 470 -2.286297 20 O s
Vector 93 Occ=0.000000D+00 E= 1.110427D-01
MO Center= -9.1D-01, -4.1D-02, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.619753 10 C s 16 5.873855 1 C py
101 5.392316 4 C s 266 -4.749995 11 N s
74 4.585409 3 C py 178 4.245624 7 H s
211 4.111960 9 N pz 73 3.787150 3 C px
295 3.581258 12 N s 103 -3.490093 4 C py
Vector 94 Occ=0.000000D+00 E= 1.151211D-01
MO Center= -5.5D-01, -7.7D-01, -3.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.299977 10 C s 131 -6.371097 5 C px
101 -6.014047 4 C s 160 5.815857 6 C px
188 5.222357 8 H s 178 5.192365 7 H s
208 -4.747602 9 N s 14 -4.364687 1 C s
295 -4.043285 12 N s 266 3.997626 11 N s
Vector 95 Occ=0.000000D+00 E= 1.167623D-01
MO Center= -2.5D-01, 3.5D-01, -4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.449173 10 C s 266 -3.812293 11 N s
268 3.765798 11 N py 382 -3.738646 16 H s
295 -3.451907 12 N s 499 -3.141998 21 O s
211 2.951981 9 N pz 17 2.810115 1 C pz
45 2.780776 2 C py 103 2.735844 4 C py
Vector 96 Occ=0.000000D+00 E= 1.232349D-01
MO Center= 4.5D-01, 3.8D-02, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.043277 11 N py 470 5.029924 20 O s
353 4.700016 14 N s 101 4.487531 4 C s
237 -4.325332 10 C s 16 4.245000 1 C py
160 -3.798341 6 C px 15 3.512804 1 C px
499 -3.469165 21 O s 266 -3.415817 11 N s
Vector 97 Occ=0.000000D+00 E= 1.298622D-01
MO Center= -3.9D-01, 9.5D-01, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.029373 9 N s 17 -7.637785 1 C pz
266 -6.314646 11 N s 46 5.866436 2 C pz
16 -5.546613 1 C py 162 5.403655 6 C pz
382 -5.110484 16 H s 372 4.391719 15 H s
75 -4.195099 3 C pz 237 -4.190869 10 C s
Vector 98 Occ=0.000000D+00 E= 1.341617D-01
MO Center= 2.3D-02, 4.4D-01, -6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.731316 1 C py 101 17.180970 4 C s
237 -8.938957 10 C s 160 -8.103433 6 C px
208 -8.005144 9 N s 266 -7.364813 11 N s
132 6.955351 5 C py 159 -5.008042 6 C s
43 -4.923229 2 C s 295 4.870379 12 N s
Vector 99 Occ=0.000000D+00 E= 1.354286D-01
MO Center= -9.3D-01, -4.7D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.160684 2 C px 15 -5.758212 1 C px
567 -5.627966 24 O s 103 -5.008453 4 C py
73 -4.980171 3 C px 237 4.933629 10 C s
45 -4.804640 2 C py 538 4.743372 23 O s
132 4.459003 5 C py 296 -4.434506 12 N px
Vector 100 Occ=0.000000D+00 E= 1.367971D-01
MO Center= -2.3D-01, 5.7D-01, -1.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.961420 11 N s 101 -10.623821 4 C s
16 -10.465083 1 C py 208 -7.987076 9 N s
162 5.309716 6 C pz 382 5.329257 16 H s
44 -4.733717 2 C px 269 -4.441987 11 N pz
237 4.329192 10 C s 133 -4.054603 5 C pz
Vector 101 Occ=0.000000D+00 E= 1.468257D-01
MO Center= -6.6D-01, 8.4D-01, -3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.873566 1 C py 208 -10.822128 9 N s
160 -10.242602 6 C px 101 9.950507 4 C s
353 8.457759 14 N s 237 -8.219327 10 C s
15 6.550082 1 C px 74 5.424057 3 C py
43 -5.054483 2 C s 162 4.216906 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.485848D-01
MO Center= -3.2D-01, -3.2D-01, -3.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.760085 1 C py 101 9.968474 4 C s
44 9.392251 2 C px 15 -8.582930 1 C px
132 7.032486 5 C py 237 -6.618006 10 C s
160 6.382250 6 C px 266 -6.266188 11 N s
102 5.876879 4 C px 159 -5.270120 6 C s
Vector 103 Occ=0.000000D+00 E= 1.552463D-01
MO Center= 8.6D-02, -1.6D-02, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.981521 14 N s 160 -7.360994 6 C px
208 -6.955963 9 N s 266 6.696019 11 N s
470 5.748054 20 O s 499 -5.651980 21 O s
268 5.240999 11 N py 103 4.863024 4 C py
237 -4.467127 10 C s 131 4.311463 5 C px
Vector 104 Occ=0.000000D+00 E= 1.557520D-01
MO Center= 8.9D-03, -1.3D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.935293 11 N s 44 6.364438 2 C px
237 -5.914712 10 C s 208 -5.601026 9 N s
15 -5.307964 1 C px 567 -4.812919 24 O s
295 4.547993 12 N s 46 3.977363 2 C pz
188 3.746242 8 H s 73 -3.487770 3 C px
Vector 105 Occ=0.000000D+00 E= 1.577729D-01
MO Center= 3.8D-01, 6.2D-01, -9.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.805660 2 C py 16 -6.698918 1 C py
441 -5.633293 19 O s 101 -5.382849 4 C s
74 -5.025194 3 C py 392 -4.832895 17 H s
44 -4.733513 2 C px 43 4.274405 2 C s
295 -4.246376 12 N s 132 -4.223650 5 C py
Vector 106 Occ=0.000000D+00 E= 1.663498D-01
MO Center= -2.2D-01, 1.8D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.946650 1 C py 101 13.767047 4 C s
295 -9.509757 12 N s 266 -8.631138 11 N s
74 8.295801 3 C py 132 7.788743 5 C py
160 -5.878653 6 C px 103 -5.497558 4 C py
237 -5.166770 10 C s 441 -5.076901 19 O s
Vector 107 Occ=0.000000D+00 E= 1.721404D-01
MO Center= 7.2D-01, 3.9D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.804833 18 O s 46 -5.935325 2 C pz
208 -5.166178 9 N s 266 5.141239 11 N s
538 -4.712398 23 O s 355 4.219470 14 N py
441 -3.943964 19 O s 237 -3.703261 10 C s
356 -3.370471 14 N pz 354 -3.332779 14 N px
Vector 108 Occ=0.000000D+00 E= 1.771463D-01
MO Center= -7.2D-01, -7.2D-02, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.793463 9 N s 160 11.575276 6 C px
353 -9.682496 14 N s 266 -8.875287 11 N s
17 -6.598370 1 C pz 15 -4.939116 1 C px
211 4.839122 9 N pz 412 4.095782 18 O s
162 3.939196 6 C pz 268 3.869164 11 N py
Vector 109 Occ=0.000000D+00 E= 1.813621D-01
MO Center= -4.6D-01, -1.1D+00, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.305800 12 N s 44 13.743567 2 C px
45 -9.851455 2 C py 103 -8.145735 4 C py
46 -8.017072 2 C pz 74 7.499002 3 C py
17 6.759974 1 C pz 162 -6.145090 6 C pz
353 -6.155018 14 N s 160 5.815591 6 C px
Vector 110 Occ=0.000000D+00 E= 1.821722D-01
MO Center= -2.3D-01, -8.0D-01, -9.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.991239 12 N s 266 -14.284828 11 N s
16 12.691933 1 C py 101 11.785142 4 C s
44 11.273622 2 C px 237 -8.281834 10 C s
103 7.309453 4 C py 159 -5.911265 6 C s
43 -5.574056 2 C s 131 5.411591 5 C px
Vector 111 Occ=0.000000D+00 E= 1.855404D-01
MO Center= -2.4D-01, -8.4D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.224209 1 C py 17 10.486618 1 C pz
208 -10.403206 9 N s 15 8.524304 1 C px
101 8.506750 4 C s 160 -7.445006 6 C px
46 -6.935451 2 C pz 162 -6.191545 6 C pz
44 -5.259411 2 C px 355 -5.211944 14 N py
Vector 112 Occ=0.000000D+00 E= 1.862018D-01
MO Center= -1.7D-01, -5.9D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.102440 14 N s 160 -11.376201 6 C px
162 7.554837 6 C pz 161 -6.310761 6 C py
132 5.474064 5 C py 295 -5.178971 12 N s
74 4.895423 3 C py 441 -4.715260 19 O s
43 -4.661983 2 C s 103 -4.336199 4 C py
Vector 113 Occ=0.000000D+00 E= 1.961662D-01
MO Center= -1.6D-01, 6.2D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.699226 10 C s 266 13.688559 11 N s
101 -12.680163 4 C s 16 -11.966123 1 C py
208 -11.243514 9 N s 160 10.972789 6 C px
353 -10.421956 14 N s 162 -7.895327 6 C pz
132 -6.421783 5 C py 17 5.902354 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085172D-01
MO Center= 8.2D-01, -2.4D-01, 4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.399840 1 C py 101 17.975624 4 C s
353 -17.401266 14 N s 266 -12.289731 11 N s
237 -9.961814 10 C s 72 7.869495 3 C s
132 7.770459 5 C py 160 7.631253 6 C px
295 -7.634696 12 N s 268 7.246863 11 N py
Vector 115 Occ=0.000000D+00 E= 2.097272D-01
MO Center= 1.8D-01, -7.5D-02, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.727583 1 C py 101 8.603506 4 C s
208 -7.046239 9 N s 237 -5.385000 10 C s
160 -4.895390 6 C px 74 4.465227 3 C py
132 4.057623 5 C py 15 3.717642 1 C px
382 -3.335565 16 H s 355 -3.228852 14 N py
Vector 116 Occ=0.000000D+00 E= 2.146099D-01
MO Center= -8.6D-02, -2.1D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.029327 1 C pz 16 -8.706557 1 C py
101 -7.420392 4 C s 295 -6.981745 12 N s
266 6.233591 11 N s 46 -5.933540 2 C pz
162 -5.781831 6 C pz 44 -5.462103 2 C px
353 4.844011 14 N s 209 -3.894394 9 N px
Vector 117 Occ=0.000000D+00 E= 2.190829D-01
MO Center= 3.2D-01, -6.9D-01, -6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.538693 2 C px 295 9.792316 12 N s
15 -7.045008 1 C px 16 5.616571 1 C py
45 -5.643574 2 C py 188 -5.232254 8 H s
131 4.989614 5 C px 159 -4.962192 6 C s
46 -4.792171 2 C pz 160 4.696621 6 C px
Vector 118 Occ=0.000000D+00 E= 2.244900D-01
MO Center= 2.1D-02, -3.9D-01, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.516718 1 C py 101 12.158363 4 C s
44 8.867081 2 C px 266 -7.382687 11 N s
74 6.951169 3 C py 353 6.445189 14 N s
237 -6.183050 10 C s 159 -5.431721 6 C s
208 -5.083363 9 N s 162 4.725776 6 C pz
Vector 119 Occ=0.000000D+00 E= 2.278287D-01
MO Center= -8.3D-02, -2.1D-01, 1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.717430 1 C pz 16 -8.620737 1 C py
266 7.754553 11 N s 46 -7.394915 2 C pz
15 7.183726 1 C px 101 -6.533951 4 C s
160 -5.156738 6 C px 44 -5.128221 2 C px
159 5.056957 6 C s 178 -4.720311 7 H s
Vector 120 Occ=0.000000D+00 E= 2.312728D-01
MO Center= -3.4D-01, 5.3D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.963869 14 N s 160 -8.013455 6 C px
237 7.986525 10 C s 17 -5.955864 1 C pz
161 -5.236058 6 C py 162 5.098053 6 C pz
470 -5.114556 20 O s 295 4.750222 12 N s
268 -4.561057 11 N py 240 4.351829 10 C pz
Vector 121 Occ=0.000000D+00 E= 2.396026D-01
MO Center= -2.2D-01, -1.7D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.485005 6 C px 16 -11.314352 1 C py
353 -9.176175 14 N s 15 -9.007406 1 C px
101 -8.704971 4 C s 131 -6.554106 5 C px
43 6.124746 2 C s 161 4.444591 6 C py
44 4.063300 2 C px 132 -3.847743 5 C py
Vector 122 Occ=0.000000D+00 E= 2.428901D-01
MO Center= -6.6D-01, -1.2D+00, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.981347 1 C py 237 -11.674317 10 C s
45 10.264480 2 C py 103 8.893377 4 C py
101 8.554543 4 C s 297 -5.832056 12 N py
132 5.435032 5 C py 208 -5.374778 9 N s
74 -5.153745 3 C py 538 3.973648 23 O s
Vector 123 Occ=0.000000D+00 E= 2.497427D-01
MO Center= -8.3D-01, 2.4D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.664504 2 C px 15 -10.198501 1 C px
101 9.508933 4 C s 16 9.410908 1 C py
237 -8.221528 10 C s 73 -6.520329 3 C px
132 5.319328 5 C py 266 -5.052378 11 N s
296 -4.203701 12 N px 17 -4.169975 1 C pz
Vector 124 Occ=0.000000D+00 E= 2.513495D-01
MO Center= -5.8D-01, -1.7D-02, -7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.458378 10 C s 17 9.929848 1 C pz
16 -8.475388 1 C py 162 -8.453931 6 C pz
101 -7.769969 4 C s 297 -7.199148 12 N py
295 -6.891320 12 N s 538 6.509905 23 O s
74 -5.500230 3 C py 131 -5.047722 5 C px
Vector 125 Occ=0.000000D+00 E= 2.583429D-01
MO Center= 3.1D-01, -1.1D+00, -8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.758021 11 N s 16 -14.003808 1 C py
101 -13.581023 4 C s 132 -11.424070 5 C py
17 -8.281050 1 C pz 43 7.398353 2 C s
74 -7.034752 3 C py 237 -7.060983 10 C s
159 6.219722 6 C s 160 6.145362 6 C px
Vector 126 Occ=0.000000D+00 E= 2.604848D-01
MO Center= 1.1D-01, -1.6D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.200017 1 C py 101 22.361942 4 C s
208 -20.351774 9 N s 17 12.925085 1 C pz
160 -12.309089 6 C px 237 -11.627765 10 C s
15 11.440487 1 C px 131 10.801348 5 C px
74 10.079707 3 C py 46 -9.499125 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.623325D-01
MO Center= -2.4D-01, -6.1D-01, 3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.306128 1 C py 101 13.719285 4 C s
237 -9.670214 10 C s 295 -8.556808 12 N s
266 -8.388299 11 N s 132 6.803640 5 C py
45 6.163159 2 C py 15 -5.347624 1 C px
102 4.599295 4 C px 103 4.547658 4 C py
Vector 128 Occ=0.000000D+00 E= 2.695475D-01
MO Center= -1.3D-01, 3.7D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.511716 10 C s 208 -11.877783 9 N s
266 8.016321 11 N s 44 7.316665 2 C px
295 7.259170 12 N s 15 -6.527037 1 C px
233 5.383689 10 C s 73 -4.069931 3 C px
161 -3.887228 6 C py 132 3.628557 5 C py
Vector 129 Occ=0.000000D+00 E= 2.773057D-01
MO Center= -2.9D-01, 1.2D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.221907 1 C pz 46 -13.780924 2 C pz
162 -11.986257 6 C pz 295 9.654124 12 N s
353 -8.291776 14 N s 237 -7.621015 10 C s
266 -7.574492 11 N s 16 7.121049 1 C py
101 6.951166 4 C s 15 6.660571 1 C px
Vector 130 Occ=0.000000D+00 E= 2.798916D-01
MO Center= 4.6D-02, -9.1D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.877089 9 N s 44 -6.054654 2 C px
16 -5.022575 1 C py 297 4.564116 12 N py
295 -4.415384 12 N s 499 4.418848 21 O s
104 4.361656 4 C pz 103 -4.316582 4 C py
161 -4.206383 6 C py 266 -4.044184 11 N s
Vector 131 Occ=0.000000D+00 E= 2.869847D-01
MO Center= 5.8D-02, 3.0D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.156076 9 N s 16 -15.755664 1 C py
353 15.249330 14 N s 15 -14.858992 1 C px
101 -13.630013 4 C s 161 -10.772318 6 C py
131 -7.918724 5 C px 355 7.224087 14 N py
160 7.137111 6 C px 233 -6.675195 10 C s
Vector 132 Occ=0.000000D+00 E= 2.905096D-01
MO Center= 2.2D-01, -5.6D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.970337 6 C py 353 -7.882471 14 N s
73 -7.343389 3 C px 355 -7.100661 14 N py
14 6.549631 1 C s 441 6.554999 19 O s
162 -6.020776 6 C pz 72 5.947906 3 C s
44 5.451730 2 C px 178 -5.472026 7 H s
Vector 133 Occ=0.000000D+00 E= 2.926854D-01
MO Center= 3.4D-01, -1.5D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.202831 14 N s 16 6.394642 1 C py
208 -6.211028 9 N s 155 -5.141156 6 C s
15 -5.002131 1 C px 73 -4.625196 3 C px
101 4.416314 4 C s 354 -4.339713 14 N px
295 -4.115875 12 N s 238 3.712480 10 C px
Vector 134 Occ=0.000000D+00 E= 2.949415D-01
MO Center= -2.6D-01, -1.5D+00, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.927940 5 C px 73 11.042118 3 C px
266 8.781764 11 N s 102 -8.692207 4 C px
188 -7.859251 8 H s 160 -7.781100 6 C px
44 -5.995009 2 C px 208 -5.812427 9 N s
15 5.544855 1 C px 132 -5.302879 5 C py
Vector 135 Occ=0.000000D+00 E= 2.980912D-01
MO Center= -1.1D+00, -7.8D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.389998 1 C py 101 15.735784 4 C s
208 -13.999573 9 N s 15 12.527693 1 C px
295 11.975822 12 N s 160 -10.509355 6 C px
43 -8.909478 2 C s 266 -6.666775 11 N s
237 -6.471181 10 C s 74 6.333896 3 C py
Vector 136 Occ=0.000000D+00 E= 3.020072D-01
MO Center= 4.4D-01, -5.7D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.915428 1 C px 353 -6.555795 14 N s
160 -5.618135 6 C px 44 -5.249391 2 C px
355 4.918311 14 N py 412 4.486236 18 O s
46 3.838657 2 C pz 298 -3.784892 12 N pz
354 3.647617 14 N px 10 -3.434552 1 C s
Vector 137 Occ=0.000000D+00 E= 3.124264D-01
MO Center= 8.9D-01, 5.6D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.329631 11 N s 208 -9.237184 9 N s
353 -7.361783 14 N s 237 5.352299 10 C s
269 -4.320905 11 N pz 101 -4.016640 4 C s
412 3.538675 18 O s 267 -3.259241 11 N px
296 3.163362 12 N px 268 -3.105511 11 N py
Vector 138 Occ=0.000000D+00 E= 3.145545D-01
MO Center= -3.2D-01, 9.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.568033 9 N s 266 -13.550797 11 N s
16 -9.097409 1 C py 237 -6.278395 10 C s
295 6.174381 12 N s 46 5.612157 2 C pz
268 5.609396 11 N py 211 5.453881 9 N pz
209 4.944239 9 N px 567 -4.786025 24 O s
Vector 139 Occ=0.000000D+00 E= 3.151042D-01
MO Center= -6.4D-01, -3.1D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.455813 1 C py 101 11.330235 4 C s
295 11.299948 12 N s 160 -10.377721 6 C px
15 10.279709 1 C px 296 9.844922 12 N px
43 -9.794837 2 C s 74 7.640067 3 C py
353 6.582389 14 N s 324 -6.258806 13 O s
Vector 140 Occ=0.000000D+00 E= 3.181894D-01
MO Center= 4.5D-01, -4.3D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.868169 11 N s 210 -7.678566 9 N py
101 -7.234007 4 C s 295 -6.898535 12 N s
354 6.525184 14 N px 45 6.036366 2 C py
16 -5.972579 1 C py 324 5.903211 13 O s
161 -5.717739 6 C py 74 -5.051492 3 C py
Vector 141 Occ=0.000000D+00 E= 3.222637D-01
MO Center= 1.7D-01, 3.3D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.979319 9 N s 266 -13.483962 11 N s
17 -9.042673 1 C pz 44 8.857396 2 C px
15 -8.425372 1 C px 269 7.313542 11 N pz
211 6.767884 9 N pz 161 -6.376650 6 C py
237 6.323281 10 C s 45 -6.062409 2 C py
Vector 142 Occ=0.000000D+00 E= 3.257694D-01
MO Center= 3.8D-01, 7.6D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.788067 11 N s 208 -17.585494 9 N s
211 -12.325933 9 N pz 101 -11.354163 4 C s
161 -10.799070 6 C py 268 -8.909053 11 N py
269 -8.232142 11 N pz 103 -6.943742 4 C py
14 -5.740189 1 C s 210 -5.662626 9 N py
Vector 143 Occ=0.000000D+00 E= 3.317748D-01
MO Center= 1.0D-01, 1.4D+00, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.222549 11 N s 237 -8.211527 10 C s
295 7.431229 12 N s 211 -6.271214 9 N pz
101 -6.151187 4 C s 160 5.212262 6 C px
16 -4.917825 1 C py 131 -4.743711 5 C px
240 -3.925332 10 C pz 132 -3.549639 5 C py
Vector 144 Occ=0.000000D+00 E= 3.357285D-01
MO Center= -5.2D-01, 1.4D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.667859 9 N py 237 -13.025408 10 C s
101 10.987697 4 C s 266 -10.256592 11 N s
353 8.876705 14 N s 160 -8.115924 6 C px
45 7.967510 2 C py 10 7.841747 1 C s
44 7.340542 2 C px 208 -6.943532 9 N s
Vector 145 Occ=0.000000D+00 E= 3.398389D-01
MO Center= -4.9D-01, -7.9D-01, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.255431 3 C py 266 5.419531 11 N s
15 5.043372 1 C px 295 -4.870370 12 N s
160 -4.509638 6 C px 355 -4.382266 14 N py
353 -4.348714 14 N s 162 -4.312710 6 C pz
441 4.277666 19 O s 45 -3.864918 2 C py
Vector 146 Occ=0.000000D+00 E= 3.471572D-01
MO Center= 8.4D-01, -2.3D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.202269 11 N s 101 -29.161408 4 C s
16 -27.145204 1 C py 160 15.304423 6 C px
211 -10.712040 9 N pz 14 -10.128730 1 C s
43 8.886675 2 C s 132 -7.693189 5 C py
297 7.472761 12 N py 441 -7.504375 19 O s
Vector 147 Occ=0.000000D+00 E= 3.486814D-01
MO Center= -2.3D-01, -2.2D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.285237 1 C py 101 19.351330 4 C s
237 -15.271085 10 C s 266 -13.983468 11 N s
44 9.224628 2 C px 353 8.720422 14 N s
15 -8.339822 1 C px 159 -8.329043 6 C s
103 6.920770 4 C py 208 -6.096160 9 N s
Vector 148 Occ=0.000000D+00 E= 3.556617D-01
MO Center= 6.7D-01, -4.2D-01, 8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.016609 1 C py 160 -14.415447 6 C px
208 -8.818791 9 N s 101 8.505723 4 C s
43 -6.480975 2 C s 103 6.044525 4 C py
131 5.519133 5 C px 353 5.533859 14 N s
324 5.418784 13 O s 15 5.391062 1 C px
Vector 149 Occ=0.000000D+00 E= 3.611437D-01
MO Center= -1.1D+00, 1.4D-02, -9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.116801 2 C px 16 15.031516 1 C py
266 13.947720 11 N s 45 -10.886312 2 C py
15 -10.830301 1 C px 208 -10.764631 9 N s
353 10.585506 14 N s 159 -9.858764 6 C s
74 6.931342 3 C py 296 -6.054547 12 N px
Vector 150 Occ=0.000000D+00 E= 3.629106D-01
MO Center= 3.0D-01, 7.4D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.730841 11 N s 208 -20.941641 9 N s
211 -14.089656 9 N pz 295 11.085589 12 N s
101 -9.496322 4 C s 45 -9.052042 2 C py
268 -9.026508 11 N py 160 -8.533081 6 C px
353 8.391581 14 N s 14 -7.275355 1 C s
Vector 151 Occ=0.000000D+00 E= 3.687728D-01
MO Center= 2.0D-01, 2.3D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.630422 1 C py 101 12.463568 4 C s
237 -11.810197 10 C s 208 -10.057954 9 N s
160 -8.292244 6 C px 45 8.209501 2 C py
103 6.146296 4 C py 353 5.944025 14 N s
412 -5.581017 18 O s 355 -5.142345 14 N py
Vector 152 Occ=0.000000D+00 E= 3.712676D-01
MO Center= -8.1D-02, 3.1D-01, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.180439 4 C py 266 -12.835578 11 N s
16 12.370788 1 C py 297 -11.274070 12 N py
161 10.449078 6 C py 538 9.592198 23 O s
295 -9.353648 12 N s 101 8.675983 4 C s
45 6.251999 2 C py 74 -5.706227 3 C py
Vector 153 Occ=0.000000D+00 E= 3.783315D-01
MO Center= -2.5D-01, -4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.686020 1 C py 295 -12.707708 12 N s
103 12.098388 4 C py 45 11.885730 2 C py
208 -9.020172 9 N s 101 8.346006 4 C s
74 -7.190622 3 C py 268 6.448386 11 N py
355 -6.339324 14 N py 441 6.090773 19 O s
Vector 154 Occ=0.000000D+00 E= 3.835223D-01
MO Center= 1.4D-01, 8.8D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 33.482905 1 C py 101 33.491924 4 C s
266 -28.592567 11 N s 208 -25.412280 9 N s
103 13.695949 4 C py 237 -12.378183 10 C s
45 12.120298 2 C py 72 11.408513 3 C s
14 11.186291 1 C s 353 -10.127156 14 N s
Vector 155 Occ=0.000000D+00 E= 3.890985D-01
MO Center= 8.9D-02, 7.8D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 48.399226 11 N s 101 -35.467321 4 C s
16 -29.948646 1 C py 208 -18.720406 9 N s
237 17.607534 10 C s 211 -17.471116 9 N pz
268 -13.258499 11 N py 132 -13.108176 5 C py
44 -12.363583 2 C px 14 -11.802251 1 C s
Vector 156 Occ=0.000000D+00 E= 3.940068D-01
MO Center= -7.4D-01, -4.4D-03, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.334637 1 C py 101 26.213563 4 C s
295 24.626854 12 N s 160 -19.442454 6 C px
43 -13.621174 2 C s 266 -11.639455 11 N s
353 11.638804 14 N s 567 -11.430624 24 O s
15 10.982747 1 C px 208 -10.958813 9 N s
Vector 157 Occ=0.000000D+00 E= 4.010190D-01
MO Center= 4.6D-01, 4.9D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.257576 1 C py 208 -21.130343 9 N s
353 -15.340003 14 N s 101 15.145472 4 C s
470 -10.086790 20 O s 160 -9.516023 6 C px
15 8.527560 1 C px 17 8.228211 1 C pz
131 7.509282 5 C px 132 7.422230 5 C py
Vector 158 Occ=0.000000D+00 E= 4.109075D-01
MO Center= 6.7D-01, 7.7D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 27.302098 9 N s 353 -26.232660 14 N s
16 -18.614455 1 C py 101 -12.427290 4 C s
160 12.297365 6 C px 266 -11.846792 11 N s
441 11.059395 19 O s 17 -9.606878 1 C pz
267 9.372006 11 N px 412 8.636682 18 O s
Vector 159 Occ=0.000000D+00 E= 4.142284D-01
MO Center= -8.0D-01, 6.2D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.790814 12 N s 44 18.692375 2 C px
15 -16.236699 1 C px 160 13.844910 6 C px
237 11.894748 10 C s 296 -11.752439 12 N px
208 10.974420 9 N s 567 -10.825190 24 O s
45 -10.440288 2 C py 101 -8.730150 4 C s
Vector 160 Occ=0.000000D+00 E= 4.175034D-01
MO Center= 7.3D-01, 2.2D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 25.337111 14 N s 208 21.573864 9 N s
16 -14.539461 1 C py 266 -12.074062 11 N s
237 10.168768 10 C s 412 -10.048410 18 O s
101 -9.666976 4 C s 295 8.560942 12 N s
441 -8.492509 19 O s 269 8.412774 11 N pz
Vector 161 Occ=0.000000D+00 E= 4.276084D-01
MO Center= -3.8D-01, 2.2D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.452232 11 N s 101 -15.098799 4 C s
16 -13.999181 1 C py 211 -12.431922 9 N pz
295 11.863592 12 N s 160 11.288226 6 C px
353 -10.970310 14 N s 210 9.578900 9 N py
567 -9.459048 24 O s 17 8.404960 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.379524D-01
MO Center= -4.1D-01, 1.5D-02, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.370513 11 N s 160 -10.980393 6 C px
15 9.355122 1 C px 44 -9.095722 2 C px
237 -8.218121 10 C s 17 -7.333406 1 C pz
162 7.009160 6 C pz 68 5.504733 3 C s
356 -5.293287 14 N pz 208 -5.141469 9 N s
Vector 163 Occ=0.000000D+00 E= 4.445881D-01
MO Center= 4.1D-02, -7.6D-02, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.444144 1 C py 101 12.815720 4 C s
470 -10.817872 20 O s 266 -9.509766 11 N s
160 -9.026290 6 C px 499 8.372509 21 O s
74 8.216300 3 C py 39 -7.103400 2 C s
155 -7.061595 6 C s 15 6.576789 1 C px
Vector 164 Occ=0.000000D+00 E= 4.483862D-01
MO Center= -3.4D-02, -7.6D-03, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.797317 11 N s 470 -14.836141 20 O s
101 -14.658881 4 C s 44 -13.938092 2 C px
74 -10.020346 3 C py 16 -9.038326 1 C py
46 9.045491 2 C pz 17 -8.907261 1 C pz
160 -8.657249 6 C px 15 7.677099 1 C px
Vector 165 Occ=0.000000D+00 E= 4.590512D-01
MO Center= -4.7D-02, -4.6D-01, 5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.832540 1 C py 101 13.781834 4 C s
208 -13.057331 9 N s 441 10.755721 19 O s
355 -6.021685 14 N py 237 -5.656984 10 C s
324 -5.449039 13 O s 72 4.917980 3 C s
210 4.692303 9 N py 412 -4.598072 18 O s
Vector 166 Occ=0.000000D+00 E= 4.653967D-01
MO Center= -3.3D-01, -6.2D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.602623 12 N s 538 -11.682232 23 O s
266 11.319183 11 N s 353 9.197289 14 N s
237 -8.937760 10 C s 441 -8.968123 19 O s
68 -8.506613 3 C s 44 7.958558 2 C px
10 -7.735503 1 C s 499 -7.734948 21 O s
Vector 167 Occ=0.000000D+00 E= 4.672681D-01
MO Center= -8.2D-01, -2.5D-01, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 13.111477 23 O s 208 -10.663169 9 N s
567 -9.633860 24 O s 160 -8.933823 6 C px
295 -7.857282 12 N s 499 -7.046280 21 O s
268 6.908472 11 N py 298 -6.880493 12 N pz
297 -6.838078 12 N py 16 6.426563 1 C py
Vector 168 Occ=0.000000D+00 E= 4.760503D-01
MO Center= 1.4D-01, 3.7D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.390574 9 N py 353 11.883699 14 N s
538 10.977484 23 O s 441 -9.560264 19 O s
160 -9.511370 6 C px 295 -9.401683 12 N s
268 -7.963122 11 N py 266 -7.657333 11 N s
16 7.506292 1 C py 101 7.538760 4 C s
Vector 169 Occ=0.000000D+00 E= 4.782889D-01
MO Center= -4.5D-02, -4.1D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.760047 19 O s 567 -10.917152 24 O s
295 10.790934 12 N s 412 -10.266611 18 O s
44 9.219182 2 C px 266 8.831988 11 N s
68 -8.647661 3 C s 355 -7.833381 14 N py
297 -7.534392 12 N py 208 -7.451401 9 N s
Vector 170 Occ=0.000000D+00 E= 4.833101D-01
MO Center= 1.4D-01, -4.9D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.013010 11 N s 412 -14.920242 18 O s
160 -13.549878 6 C px 353 12.206155 14 N s
567 12.079095 24 O s 101 -11.492612 4 C s
208 -11.012843 9 N s 15 10.844081 1 C px
44 -10.138129 2 C px 538 -10.029540 23 O s
Vector 171 Occ=0.000000D+00 E= 4.940150D-01
MO Center= -5.9D-01, 2.1D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.194837 1 C py 266 -21.139395 11 N s
101 20.324623 4 C s 499 14.942948 21 O s
268 -11.048273 11 N py 567 10.812787 24 O s
538 -10.599679 23 O s 470 -9.709468 20 O s
210 9.101862 9 N py 237 -8.792971 10 C s
Vector 172 Occ=0.000000D+00 E= 5.012999D-01
MO Center= -2.3D-01, 6.2D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 13.048644 21 O s 567 -10.971853 24 O s
470 -10.036564 20 O s 16 9.635916 1 C py
101 9.264908 4 C s 237 -8.711587 10 C s
266 -8.746742 11 N s 10 -6.966683 1 C s
538 6.941831 23 O s 44 6.611373 2 C px
center of mass
--------------
x = -0.06297504 y = -0.02879985 z = 0.03197157
moments of inertia (a.u.)
------------------
4070.013537566606 -150.405197166235 568.476962161266
-150.405197166235 3680.697924490791 -532.167740275079
568.476962161266 -532.167740275079 6148.859788642686
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.206294 4.829762 4.829762 -9.865818
1 0 1 0 -2.201236 1.632380 1.632380 -5.465996
1 0 0 1 -1.570267 -0.385480 -0.385480 -0.799307
2 2 0 0 -88.905716 -774.598621 -774.598621 1460.291526
2 1 1 0 -5.104037 -36.464278 -36.464278 67.824518
2 1 0 1 0.853036 143.141755 143.141755 -285.430473
2 0 2 0 -67.718472 -900.422977 -900.422977 1733.127483
2 0 1 1 -3.817922 -129.570886 -129.570886 255.323850
2 0 0 2 -79.410659 -246.730168 -246.730168 414.049676
Line search:
step= 1.00 grad=-1.1D-06 hess= 5.2D-07 energy= -1015.931786 mode=accept
new step= 1.00 predicted energy= -1015.931786
--------
Step 36
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07372671 0.06479945 -0.17573044
2 C 6.0000 -1.27579875 -0.59467292 0.12181888
3 C 6.0000 -1.41869542 -1.96734842 0.04958711
4 C 6.0000 -0.32093484 -2.75370154 -0.28600110
5 C 6.0000 0.89350687 -2.14540289 -0.58464759
6 C 6.0000 0.98582160 -0.76528371 -0.55290571
7 H 1.0000 -2.37200970 -2.42413111 0.26305437
8 H 1.0000 1.76798348 -2.72374432 -0.84640954
9 N 7.0000 0.08118336 1.46773099 -0.10515075
10 C 6.0000 -0.41096344 2.39174794 -1.12047560
11 N 7.0000 0.48079611 1.99326875 1.11096992
12 N 7.0000 -2.48361136 0.16164452 0.53225752
13 O 8.0000 -0.50353581 -4.09457377 -0.31170748
14 N 7.0000 2.29026495 -0.19270844 -0.95244201
15 H 1.0000 -1.32993942 2.87887738 -0.79732098
16 H 1.0000 -0.58669254 1.81264895 -2.02206442
17 H 1.0000 0.34606507 3.14311283 -1.32609534
18 O 8.0000 3.28887599 -0.79452760 -0.58772115
19 O 8.0000 2.27632640 0.81146466 -1.64709577
20 O 8.0000 0.83696619 1.19083208 1.96586696
21 O 8.0000 0.46300298 3.20835092 1.20765178
22 H 1.0000 0.31586669 -4.54952942 -0.53208687
23 O 8.0000 -2.32682461 1.18881586 1.17161240
24 O 8.0000 -3.56202709 -0.31287383 0.20497221
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3184989018
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.8658184240 -5.4659964863 -0.7993074254
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931786002778
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.139323 0.122453 -0.332082 -0.000078 -0.000059 -0.000178
2 C -2.410910 -1.123769 0.230204 0.000142 0.000009 0.000062
3 C -2.680946 -3.717749 0.093706 -0.000079 0.000062 -0.000054
4 C -0.606479 -5.203741 -0.540464 -0.000047 -0.000035 0.000008
5 C 1.688483 -4.054224 -1.104824 0.000073 0.000023 0.000102
6 C 1.862933 -1.446177 -1.044840 0.000073 -0.000018 0.000038
7 H -4.482448 -4.580944 0.497101 0.000012 -0.000038 -0.000013
8 H 3.341004 -5.147130 -1.599482 -0.000002 -0.000026 -0.000065
9 N 0.153414 2.773609 -0.198706 -0.000082 -0.000054 0.000203
10 C -0.776608 4.519748 -2.117392 -0.000121 0.000051 -0.000168
11 N 0.908573 3.766732 2.099429 0.000001 0.000266 -0.000166
12 N -4.693345 0.305464 1.005821 -0.000129 -0.000066 0.000003
13 O -0.951545 -7.737622 -0.589042 -0.000021 0.000039 0.000016
14 N 4.327973 -0.364166 -1.799854 -0.000170 0.000230 -0.000119
15 H -2.513221 5.440289 -1.506718 0.000055 0.000020 0.000052
16 H -1.108688 3.425410 -3.821148 0.000065 -0.000016 0.000033
17 H 0.653968 5.939622 -2.505957 -0.000007 -0.000017 0.000038
18 O 6.215074 -1.501439 -1.110632 0.000175 -0.000105 0.000033
19 O 4.301633 1.533446 -3.112560 -0.000025 -0.000109 0.000071
20 O 1.581637 2.250346 3.714950 0.000026 -0.000081 0.000108
21 O 0.874949 6.062904 2.282131 -0.000007 -0.000120 -0.000019
22 H 0.596901 -8.597364 -1.005498 0.000029 -0.000024 -0.000005
23 O -4.397061 2.246536 2.214026 0.000014 0.000023 0.000043
24 O -6.731255 -0.591246 0.387341 0.000103 0.000044 -0.000022
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.43 |
----------------------------------------
| WALL | 0.03 | 64.64 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 36 -1015.93178600 -5.4D-07 0.00021 0.00004 0.00301 0.01100 11396.6
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40300 -0.00006
2 Stretch 1 6 1.39783 0.00005
3 Stretch 1 9 1.41322 0.00005
4 Stretch 2 3 1.38198 0.00000
5 Stretch 2 12 1.48300 0.00002
6 Stretch 3 4 1.39142 0.00001
7 Stretch 3 7 1.07844 0.00000
8 Stretch 4 5 1.39071 0.00005
9 Stretch 4 13 1.35349 -0.00001
10 Stretch 5 6 1.38357 0.00001
11 Stretch 5 8 1.08060 0.00003
12 Stretch 6 14 1.47954 -0.00001
13 Stretch 9 10 1.45839 0.00005
14 Stretch 9 11 1.38377 -0.00004
15 Stretch 10 15 1.08915 -0.00002
16 Stretch 10 16 1.08586 -0.00003
17 Stretch 10 17 1.08624 -0.00002
18 Stretch 11 20 1.22540 0.00014
19 Stretch 11 21 1.21905 -0.00012
20 Stretch 12 23 1.22002 0.00005
21 Stretch 12 24 1.22281 -0.00010
22 Stretch 13 22 0.96279 0.00003
23 Stretch 14 18 1.22165 0.00021
24 Stretch 14 19 1.22111 -0.00013
25 Bend 1 2 3 122.98263 0.00003
26 Bend 1 2 12 121.11630 -0.00001
27 Bend 1 6 5 123.22789 -0.00002
28 Bend 1 6 14 120.75314 -0.00001
29 Bend 1 9 10 123.86332 -0.00003
30 Bend 1 9 11 116.90851 0.00008
31 Bend 2 1 6 115.31115 0.00002
32 Bend 2 1 9 123.36328 -0.00003
33 Bend 2 3 4 119.49629 0.00000
34 Bend 2 3 7 120.11683 0.00002
35 Bend 2 12 23 118.01822 0.00000
36 Bend 2 12 24 116.50566 -0.00001
37 Bend 3 2 12 115.90052 -0.00002
38 Bend 3 4 5 119.57413 0.00000
39 Bend 3 4 13 117.25926 -0.00001
40 Bend 4 3 7 120.38327 -0.00002
41 Bend 4 5 6 119.31750 -0.00003
42 Bend 4 5 8 121.64111 0.00000
43 Bend 4 13 22 110.95655 0.00001
44 Bend 5 4 13 123.16516 0.00001
45 Bend 5 6 14 116.01849 0.00003
46 Bend 6 1 9 121.32553 0.00001
47 Bend 6 5 8 119.04066 0.00003
48 Bend 6 14 18 116.70669 0.00002
49 Bend 6 14 19 117.50324 -0.00003
50 Bend 9 10 15 111.19518 -0.00002
51 Bend 9 10 16 107.14343 -0.00002
52 Bend 9 10 17 109.56412 -0.00003
53 Bend 9 11 20 116.63860 0.00001
54 Bend 9 11 21 116.36156 -0.00001
55 Bend 10 9 11 117.94818 -0.00005
56 Bend 15 10 16 110.38523 0.00005
57 Bend 15 10 17 109.56202 0.00000
58 Bend 16 10 17 108.93586 0.00001
59 Bend 18 14 19 125.75191 0.00001
60 Bend 20 11 21 126.98568 0.00000
61 Bend 23 12 24 125.47286 0.00001
62 Torsion 1 2 3 4 2.33517 0.00002
63 Torsion 1 2 3 7 -178.35397 0.00001
64 Torsion 1 2 12 23 -32.49317 -0.00002
65 Torsion 1 2 12 24 148.12781 -0.00003
66 Torsion 1 6 5 4 2.89097 0.00001
67 Torsion 1 6 5 8 -177.41552 -0.00002
68 Torsion 1 6 14 18 141.61658 0.00002
69 Torsion 1 6 14 19 -40.49937 0.00001
70 Torsion 1 9 10 15 102.29582 0.00003
71 Torsion 1 9 10 16 -18.40744 0.00000
72 Torsion 1 9 10 17 -136.44360 0.00001
73 Torsion 1 9 11 20 9.44110 -0.00001
74 Torsion 1 9 11 21 -171.83067 0.00000
75 Torsion 2 1 6 5 -2.54225 0.00000
76 Torsion 2 1 6 14 177.19596 -0.00001
77 Torsion 2 1 9 10 -77.50018 -0.00001
78 Torsion 2 1 9 11 89.28219 0.00000
79 Torsion 2 3 4 5 -1.99652 -0.00001
80 Torsion 2 3 4 13 178.42769 -0.00001
81 Torsion 3 2 1 6 -0.10549 -0.00002
82 Torsion 3 2 1 9 179.97001 -0.00002
83 Torsion 3 2 12 23 147.76843 -0.00001
84 Torsion 3 2 12 24 -31.61060 -0.00002
85 Torsion 3 4 5 6 -0.50730 -0.00001
86 Torsion 3 4 5 8 179.80743 0.00002
87 Torsion 3 4 13 22 -178.59768 0.00000
88 Torsion 4 3 2 12 -177.93181 0.00001
89 Torsion 4 5 6 14 -176.85868 0.00002
90 Torsion 5 4 3 7 178.69450 0.00000
91 Torsion 5 4 13 22 1.84306 0.00000
92 Torsion 5 6 1 9 177.38393 0.00001
93 Torsion 5 6 14 18 -38.62710 0.00001
94 Torsion 5 6 14 19 139.25694 -0.00001
95 Torsion 6 1 2 12 -179.82496 0.00000
96 Torsion 6 1 9 10 102.57972 -0.00001
97 Torsion 6 1 9 11 -90.63791 0.00000
98 Torsion 6 5 4 13 179.04221 -0.00001
99 Torsion 7 3 2 12 1.37904 0.00000
100 Torsion 7 3 4 13 -0.88129 0.00000
101 Torsion 8 5 4 13 -0.64305 0.00002
102 Torsion 8 5 6 14 2.83483 0.00000
103 Torsion 9 1 2 12 0.25054 -0.00001
104 Torsion 9 1 6 14 -2.87787 -0.00001
105 Torsion 10 9 11 20 177.02961 0.00000
106 Torsion 10 9 11 21 -4.24217 0.00001
107 Torsion 11 9 10 15 -64.35919 0.00001
108 Torsion 11 9 10 16 174.93755 -0.00003
109 Torsion 11 9 10 17 56.90139 -0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.30491E-07
Largest S eigenvalue : 6.04194E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.30D-07 5.30D-07 5.42D-07 2.08D-06 4.16D-06 6.04D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 10976.9
Time prior to 1st pass: 10976.9
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317805375 -2.44D+03 2.47D-05 4.99D-05 11001.9
d= 0,ls=0.0,diis 2 -1015.9317867231 -6.19D-06 1.22D-05 1.30D-05 11023.6
d= 0,ls=0.0,diis 3 -1015.9317818531 4.87D-06 8.70D-06 6.49D-05 11045.3
d= 0,ls=0.0,diis 4 -1015.9317879698 -6.12D-06 1.02D-06 2.07D-07 11066.7
d= 0,ls=0.0,diis 5 -1015.9317879775 -7.73D-09 5.09D-07 1.40D-07 11088.3
Total DFT energy = -1015.931787977503
One electron energy = -4216.762561271707
Coulomb energy = 1904.399084297555
Exchange-Corr. energy = -127.865641876416
Nuclear repulsion energy = 1424.297330873065
Numeric. integr. density = 131.999984175546
Total iterative time = 111.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023617D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273926D+00
MO Center= 1.9D+00, -2.5D-02, -8.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.365651 14 N s 404 0.248724 18 O s
433 0.249881 19 O s 349 0.162870 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273289D+00
MO Center= -2.1D+00, 2.7D-01, 4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.365771 12 N s 530 0.251120 23 O s
559 0.247537 24 O s 291 0.159192 12 N s
Vector 21 Occ=2.000000D+00 E=-1.262440D+00
MO Center= 5.0D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400603 11 N s 491 0.250468 21 O s
462 0.239407 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130078D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505042 13 O s 320 0.349276 13 O s
312 -0.171466 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101520D+00
MO Center= 2.5D+00, -6.4D-02, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.353292 18 O s 433 -0.352868 19 O s
408 0.242688 18 O s 437 -0.242259 19 O s
347 -0.156252 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100542D+00
MO Center= -2.7D+00, 3.2D-01, 5.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353481 24 O s 530 -0.350820 23 O s
534 -0.246901 23 O s 563 0.245537 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080800D+00
MO Center= 5.7D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350555 21 O s 462 -0.347497 20 O s
466 -0.256645 20 O s 495 0.253692 21 O s
260 0.202924 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015686D+00
MO Center= 9.7D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401735 9 N s 204 0.243166 9 N s
6 0.179333 1 C s
Vector 27 Occ=2.000000D+00 E=-9.414787D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220495 6 C s 35 0.213835 2 C s
122 0.184714 5 C s 64 0.179992 3 C s
200 -0.156240 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768404D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262467 2 C s 151 -0.256298 6 C s
353 0.164990 14 N s 64 0.164044 3 C s
295 -0.162361 12 N s 122 -0.156797 5 C s
Vector 29 Occ=2.000000D+00 E=-8.348892D-01
MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278860 4 C s 6 -0.179612 1 C s
64 0.171087 3 C s 122 0.171627 5 C s
Vector 30 Occ=2.000000D+00 E=-7.736264D-01
MO Center= 4.5D-04, 9.6D-01, -3.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.193587 11 N s 229 -0.186454 10 C s
6 -0.180944 1 C s
Vector 31 Occ=2.000000D+00 E=-7.703162D-01
MO Center= -2.4D-01, 1.1D+00, -4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.316809 10 C s 6 -0.185076 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563571D-01
MO Center= 4.2D-02, -1.5D+00, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280752 5 C s 64 -0.261084 3 C s
345 -0.160926 14 N s
Vector 33 Occ=2.000000D+00 E=-6.990131D-01
MO Center= -4.5D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217863 4 C s 318 0.157607 13 O py
Vector 34 Occ=2.000000D+00 E=-6.491616D-01
MO Center= -2.3D-01, -6.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.143984 1 C py 287 -0.143980 12 N s
151 -0.137149 6 C s
Vector 35 Occ=2.000000D+00 E=-6.391779D-01
MO Center= 1.9D-01, -2.7D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219176 14 N s 408 -0.170784 18 O s
404 -0.166414 18 O s 437 -0.165173 19 O s
433 -0.160279 19 O s
Vector 36 Occ=2.000000D+00 E=-6.187150D-01
MO Center= 5.7D-02, -9.4D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154777 19 O s
Vector 37 Occ=2.000000D+00 E=-5.974938D-01
MO Center= -3.6D-01, -3.7D-01, -7.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.216163 9 N s 534 -0.173113 23 O s
266 -0.154520 11 N s 530 -0.150964 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867478D-01
MO Center= 5.6D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.304884 9 N s 466 -0.257884 20 O s
462 -0.237882 20 O s 258 0.233474 11 N s
495 -0.228492 21 O s 491 -0.204995 21 O s
266 -0.194021 11 N s 262 0.155046 11 N s
Vector 39 Occ=2.000000D+00 E=-5.802150D-01
MO Center= 3.6D-02, -2.9D-03, -1.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.199678 9 N s 353 0.162617 14 N s
290 0.153575 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.732180D-01
MO Center= -7.1D-01, -3.2D-01, 3.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.200467 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.668211D-01
MO Center= 1.2D-01, 1.4D+00, 7.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271191 11 N px 255 0.178814 11 N px
263 0.165390 11 N px
Vector 42 Occ=2.000000D+00 E=-5.636147D-01
MO Center= 1.7D+00, -1.3D-01, -7.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241506 14 N pz 435 0.168072 19 O py
437 0.163124 19 O s 408 -0.161626 18 O s
344 0.158938 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583639D-01
MO Center= -1.9D+00, -6.8D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238123 24 O s 559 0.200697 24 O s
288 0.179580 12 N px 560 -0.171461 24 O px
Vector 44 Occ=2.000000D+00 E=-5.546936D-01
MO Center= -5.9D-02, 1.6D+00, 3.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.177940 21 O s
Vector 45 Occ=2.000000D+00 E=-5.491701D-01
MO Center= 9.8D-01, -8.1D-02, -4.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202739 14 N py 437 -0.189586 19 O s
408 0.163947 18 O s
Vector 46 Occ=2.000000D+00 E=-5.310978D-01
MO Center= 6.5D-02, -3.7D-01, 6.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.161018 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159101D-01
MO Center= -2.5D-01, 5.8D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.169434 20 O s 495 -0.165834 21 O s
260 0.156294 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870590D-01
MO Center= -5.7D-01, -3.9D-01, -8.1D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155210 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804510D-01
MO Center= -3.2D-01, -2.5D+00, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.230489 13 O pz 101 -0.215723 4 C s
16 -0.208029 1 C py 323 0.200411 13 O pz
96 0.199369 4 C pz 266 0.188216 11 N s
315 0.157027 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.721328D-01
MO Center= -6.3D-02, -8.9D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.137993 10 C px 65 0.135584 3 C px
186 0.129403 8 H s
Vector 51 Occ=2.000000D+00 E=-4.577202D-01
MO Center= -3.8D-01, 1.1D+00, -7.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.191189 10 C px 370 -0.169788 15 H s
Vector 52 Occ=2.000000D+00 E=-4.441605D-01
MO Center= -2.2D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222643 10 C py 380 -0.205143 16 H s
266 0.173487 11 N s 390 0.171516 17 H s
227 0.159491 10 C py 235 0.151351 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360615D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255444 13 O px 320 -0.221144 13 O s
321 0.200598 13 O px 313 0.178994 13 O px
94 -0.169373 4 C px 98 -0.161646 4 C px
Vector 54 Occ=2.000000D+00 E=-4.148143D-01
MO Center= -2.0D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.258968 11 N s 319 -0.224616 13 O pz
101 -0.208522 4 C s 323 -0.200081 13 O pz
16 -0.188388 1 C py 9 0.159944 1 C pz
154 0.155006 6 C pz 315 -0.153385 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.612161D-01
MO Center= -2.2D-02, -6.1D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.191872 18 O py 561 0.179315 24 O py
410 0.174030 18 O py 565 0.163436 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568711D-01
MO Center= 2.2D+00, 1.8D-01, -9.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.316507 1 C py 436 0.245434 19 O pz
101 0.239359 4 C s 440 0.226980 19 O pz
407 -0.219326 18 O pz 160 -0.213993 6 C px
411 -0.195088 18 O pz 155 -0.170335 6 C s
432 0.169382 19 O pz 406 -0.155304 18 O py
Vector 57 Occ=2.000000D+00 E=-3.556639D-01
MO Center= -2.0D+00, 5.3D-01, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.225812 23 O pz 531 -0.214701 23 O px
537 0.210121 23 O pz 535 -0.201547 23 O px
529 0.156539 23 O pz 562 -0.153798 24 O pz
527 -0.150582 23 O px
Vector 58 Occ=2.000000D+00 E=-3.527987D-01
MO Center= -1.3D+00, 3.8D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.217755 12 N s 44 0.205067 2 C px
562 0.200460 24 O pz 16 0.193705 1 C py
566 0.185541 24 O pz 434 0.180280 19 O px
45 -0.169807 2 C py 438 0.167042 19 O px
353 0.157696 14 N s 101 0.154100 4 C s
Vector 59 Occ=2.000000D+00 E=-3.500951D-01
MO Center= 8.6D-01, 2.3D-01, -5.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.225909 19 O px 438 0.210741 19 O px
160 -0.170745 6 C px 430 0.158224 19 O px
407 -0.153842 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.446081D-01
MO Center= 4.7D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.406753 9 N s 494 0.280824 21 O pz
498 0.255375 21 O pz 16 -0.226903 1 C py
465 0.210340 20 O pz 490 0.196897 21 O pz
101 -0.189684 4 C s 469 0.181715 20 O pz
461 0.150825 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362235D-01
MO Center= -3.5D-01, -5.3D-02, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.214750 24 O py 565 0.193968 24 O py
406 -0.177003 18 O py 531 0.175748 23 O px
535 0.164411 23 O px 410 -0.157206 18 O py
434 0.151658 19 O px
Vector 62 Occ=2.000000D+00 E=-3.279720D-01
MO Center= 4.1D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 -0.283990 20 O px 492 0.284002 21 O px
467 -0.257796 20 O px 496 0.257043 21 O px
459 -0.195469 20 O px 488 0.195417 21 O px
101 0.168941 4 C s 208 -0.162950 9 N s
16 0.154557 1 C py
Vector 63 Occ=2.000000D+00 E=-3.201261D-01
MO Center= 9.8D-03, -6.5D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.162057 11 N s 434 -0.156410 19 O px
38 -0.154438 2 C pz 125 0.154610 5 C pz
438 -0.150473 19 O px
Vector 64 Occ=2.000000D+00 E=-3.179156D-01
MO Center= 3.6D-01, 7.7D-01, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.240033 20 O py 468 0.213908 20 O py
494 -0.209479 21 O pz 10 0.199473 1 C s
266 -0.197531 11 N s 498 -0.196862 21 O pz
460 0.168535 20 O py 469 0.162328 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.977454D-01
MO Center= 8.8D-02, 1.2D+00, 3.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.307752 9 N px 205 0.301356 9 N px
197 0.207248 9 N px 11 -0.166001 1 C px
Vector 66 Occ=2.000000D+00 E=-2.917427D-01
MO Center= 3.1D-02, -3.2D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.175286 1 C pz 319 0.167561 13 O pz
323 0.160719 13 O pz 494 -0.161054 21 O pz
498 -0.154143 21 O pz 464 0.150296 20 O py
Vector 67 Occ=0.000000D+00 E=-1.325403D-01
MO Center= -7.3D-01, -5.3D-01, -4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.283938 1 C py 101 0.213962 4 C s
294 -0.209770 12 N pz 129 -0.192133 5 C pz
290 -0.185975 12 N pz 71 0.183739 3 C pz
266 -0.182496 11 N s 133 -0.168916 5 C pz
537 0.169051 23 O pz 162 0.164187 6 C pz
Vector 68 Occ=0.000000D+00 E=-1.251914D-01
MO Center= 5.6D-01, -8.7D-02, -4.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -0.234186 1 C py 352 0.234829 14 N pz
13 -0.225566 1 C pz 101 -0.213913 4 C s
348 0.204336 14 N pz 411 -0.183406 18 O pz
266 0.178890 11 N s 294 0.174553 12 N pz
440 -0.170926 19 O pz 210 -0.162640 9 N py
Vector 69 Occ=0.000000D+00 E=-6.560431D-02
MO Center= 4.9D-01, 1.5D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.468934 14 N s 263 0.397267 11 N px
259 0.335756 11 N px 160 -0.242721 6 C px
496 -0.242185 21 O px 467 -0.235601 20 O px
255 0.224887 11 N px 492 -0.206511 21 O px
295 -0.205239 12 N s 392 -0.203183 17 H s
Vector 70 Occ=0.000000D+00 E=-6.114723D-02
MO Center= 1.9D-01, -6.5D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.396121 1 C py 100 -0.337448 4 C pz
17 -0.333589 1 C pz 160 -0.292875 6 C px
208 -0.289085 9 N s 162 0.255171 6 C pz
266 0.254752 11 N s 96 -0.235053 4 C pz
13 -0.232493 1 C pz 101 0.229869 4 C s
Vector 71 Occ=0.000000D+00 E=-5.576719D-02
MO Center= -5.3D-01, -8.1D-01, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.490508 6 C pz 133 -0.460485 5 C pz
42 -0.339736 2 C pz 46 -0.313136 2 C pz
353 0.287102 14 N s 129 -0.265535 5 C pz
158 0.265601 6 C pz 38 -0.222064 2 C pz
75 0.220336 3 C pz 294 0.207243 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.070049D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.225238 8 H s 518 1.072578 22 H s
131 -0.878820 5 C px 101 -0.669946 4 C s
517 0.627003 22 H s 160 0.545239 6 C px
103 0.510110 4 C py 295 -0.507089 12 N s
44 -0.460358 2 C px 97 -0.422664 4 C s
Vector 73 Occ=0.000000D+00 E=-1.211534D-02
MO Center= -9.0D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.184782 10 C s 382 -2.164290 16 H s
208 -1.285436 9 N s 178 -1.277661 7 H s
233 1.102776 10 C s 73 -1.008693 3 C px
353 0.866848 14 N s 160 -0.840840 6 C px
44 0.829475 2 C px 392 -0.729766 17 H s
Vector 74 Occ=0.000000D+00 E= 2.371001D-03
MO Center= 6.1D-01, -2.0D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.559565 8 H s 131 -2.820624 5 C px
178 -2.586163 7 H s 73 -2.523024 3 C px
16 -2.296221 1 C py 101 -1.876800 4 C s
15 -1.669366 1 C px 208 1.607825 9 N s
237 -1.610610 10 C s 160 1.475110 6 C px
Vector 75 Occ=0.000000D+00 E= 5.878158D-03
MO Center= -2.3D+00, -1.9D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.968760 7 H s 73 2.764228 3 C px
72 -1.507088 3 C s 44 -1.423736 2 C px
15 1.406144 1 C px 101 -1.159259 4 C s
382 -1.138032 16 H s 353 1.063765 14 N s
131 1.025151 5 C px 160 -0.978377 6 C px
Vector 76 Occ=0.000000D+00 E= 1.101434D-02
MO Center= 2.5D-01, 3.7D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.765043 10 C s 188 3.285396 8 H s
160 2.738780 6 C px 131 -2.663644 5 C px
353 -1.764376 14 N s 372 -1.513576 15 H s
392 -1.428717 17 H s 103 -1.358987 4 C py
295 -1.365513 12 N s 518 -1.350663 22 H s
Vector 77 Occ=0.000000D+00 E= 2.726988D-02
MO Center= 2.0D-01, 7.1D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.092674 16 H s 295 2.575085 12 N s
208 -2.068269 9 N s 17 2.042496 1 C pz
392 -1.798184 17 H s 46 -1.515558 2 C pz
160 -1.396423 6 C px 211 -1.379999 9 N pz
269 -1.345718 11 N pz 372 -1.264140 15 H s
Vector 78 Occ=0.000000D+00 E= 3.315164D-02
MO Center= -3.0D-01, 6.0D-01, -9.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.084344 2 C px 160 2.872213 6 C px
295 2.734469 12 N s 392 2.555786 17 H s
353 -2.035973 14 N s 45 -1.927083 2 C py
372 -1.890904 15 H s 178 1.561122 7 H s
188 -1.549316 8 H s 103 -1.041456 4 C py
Vector 79 Occ=0.000000D+00 E= 3.793517D-02
MO Center= -6.2D-01, -1.0D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.348869 15 H s 162 1.827769 6 C pz
16 1.789059 1 C py 133 -1.530069 5 C pz
382 -1.518922 16 H s 101 1.468157 4 C s
295 -1.215440 12 N s 46 1.142540 2 C pz
208 -1.123666 9 N s 392 -1.044959 17 H s
Vector 80 Occ=0.000000D+00 E= 5.010666D-02
MO Center= -4.0D-01, 2.5D-02, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.288090 10 C s 103 3.711661 4 C py
44 -3.212380 2 C px 101 -2.967333 4 C s
132 -2.822932 5 C py 16 -2.625591 1 C py
188 -2.217217 8 H s 15 2.181443 1 C px
518 2.073127 22 H s 372 -1.952601 15 H s
Vector 81 Occ=0.000000D+00 E= 5.628427D-02
MO Center= 3.7D-01, -2.4D+00, -9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.554824 6 C px 15 -2.775061 1 C px
132 2.646101 5 C py 518 2.418661 22 H s
372 2.340016 15 H s 103 2.314003 4 C py
44 2.240635 2 C px 392 -2.223454 17 H s
208 2.033869 9 N s 324 1.784486 13 O s
Vector 82 Occ=0.000000D+00 E= 6.039288D-02
MO Center= 2.6D-01, -6.3D-01, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.024548 6 C px 188 -3.260742 8 H s
353 -3.210049 14 N s 16 -3.038311 1 C py
237 2.978969 10 C s 208 2.933709 9 N s
392 -2.530738 17 H s 15 -2.489786 1 C px
178 -2.288370 7 H s 43 2.151280 2 C s
Vector 83 Occ=0.000000D+00 E= 6.762033D-02
MO Center= -8.8D-01, -1.2D+00, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.924315 1 C py 295 -3.789973 12 N s
237 -3.750212 10 C s 266 -3.384401 11 N s
101 3.241189 4 C s 103 3.072938 4 C py
44 -2.998803 2 C px 162 2.846974 6 C pz
46 2.674571 2 C pz 45 2.544067 2 C py
Vector 84 Occ=0.000000D+00 E= 7.079423D-02
MO Center= -7.2D-02, -8.3D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.540613 1 C py 295 -3.060270 12 N s
353 1.957086 14 N s 372 -1.934982 15 H s
46 1.873190 2 C pz 103 1.840688 4 C py
101 1.720448 4 C s 162 1.652375 6 C pz
75 -1.585801 3 C pz 208 -1.547380 9 N s
Vector 85 Occ=0.000000D+00 E= 7.457042D-02
MO Center= 8.2D-02, -1.2D+00, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.746004 5 C py 188 2.989180 8 H s
295 -2.968555 12 N s 266 -2.574853 11 N s
44 -2.542340 2 C px 392 2.387654 17 H s
16 2.351001 1 C py 101 2.282813 4 C s
382 -2.277521 16 H s 161 -2.191593 6 C py
Vector 86 Occ=0.000000D+00 E= 8.183950D-02
MO Center= -5.1D-02, 1.0D-01, -4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.510090 1 C py 160 -4.579254 6 C px
208 -3.323774 9 N s 101 3.028802 4 C s
73 -2.431247 3 C px 178 -2.344912 7 H s
132 2.219090 5 C py 382 2.184397 16 H s
103 1.999479 4 C py 161 -1.751752 6 C py
Vector 87 Occ=0.000000D+00 E= 8.746233D-02
MO Center= -1.3D-02, -1.0D+00, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.597308 10 C s 16 -5.180488 1 C py
101 -4.142106 4 C s 208 -3.365555 9 N s
104 2.633597 4 C pz 266 2.405889 11 N s
239 -2.035915 10 C py 17 1.780023 1 C pz
269 -1.705084 11 N pz 178 -1.629570 7 H s
Vector 88 Occ=0.000000D+00 E= 8.978945D-02
MO Center= -8.4D-01, -1.1D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 4.605390 14 N s 295 -4.510102 12 N s
131 3.632446 5 C px 160 -3.439856 6 C px
237 3.274727 10 C s 162 3.136453 6 C pz
567 3.073054 24 O s 188 -2.947985 8 H s
208 -2.622664 9 N s 102 -2.522747 4 C px
Vector 89 Occ=0.000000D+00 E= 9.415501D-02
MO Center= 3.2D-01, -1.1D+00, -6.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.580906 1 C py 101 7.594318 4 C s
353 -7.006099 14 N s 266 -6.806747 11 N s
188 -6.499034 8 H s 103 6.212631 4 C py
208 -6.198665 9 N s 131 4.925432 5 C px
44 4.760050 2 C px 161 3.724408 6 C py
Vector 90 Occ=0.000000D+00 E= 9.812275D-02
MO Center= -5.7D-01, -2.5D-01, -8.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.200828 10 C s 15 -6.200151 1 C px
16 -5.649777 1 C py 73 -4.694450 3 C px
178 -4.521581 7 H s 101 -4.492556 4 C s
131 -4.387013 5 C px 160 4.215362 6 C px
74 -3.893012 3 C py 44 3.529126 2 C px
Vector 91 Occ=0.000000D+00 E= 1.032584D-01
MO Center= 8.5D-02, -1.3D+00, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.162092 5 C px 73 6.894369 3 C px
178 5.936771 7 H s 188 -5.372200 8 H s
160 -3.648578 6 C px 74 3.397208 3 C py
102 -3.344479 4 C px 15 3.118335 1 C px
208 -3.011760 9 N s 16 2.647640 1 C py
Vector 92 Occ=0.000000D+00 E= 1.070370D-01
MO Center= 3.0D-01, 1.0D-01, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.988616 18 O s 266 3.948196 11 N s
295 3.277675 12 N s 353 -3.188215 14 N s
101 -2.774906 4 C s 237 -2.767893 10 C s
354 -2.747994 14 N px 355 2.459968 14 N py
46 -2.361931 2 C pz 470 -2.283454 20 O s
Vector 93 Occ=0.000000D+00 E= 1.110446D-01
MO Center= -9.1D-01, -4.5D-02, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.607609 10 C s 16 5.863384 1 C py
101 5.381842 4 C s 266 -4.745445 11 N s
74 4.580672 3 C py 178 4.240579 7 H s
211 4.109693 9 N pz 73 3.785622 3 C px
295 3.587499 12 N s 103 -3.498683 4 C py
Vector 94 Occ=0.000000D+00 E= 1.151276D-01
MO Center= -5.5D-01, -7.7D-01, -3.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.313584 10 C s 131 -6.364754 5 C px
101 -5.999227 4 C s 160 5.808346 6 C px
178 5.195671 7 H s 188 5.217254 8 H s
208 -4.747019 9 N s 14 -4.359829 1 C s
295 -4.048385 12 N s 266 3.977408 11 N s
Vector 95 Occ=0.000000D+00 E= 1.167664D-01
MO Center= -2.5D-01, 3.5D-01, -4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.420524 10 C s 266 -3.839854 11 N s
268 3.780578 11 N py 382 -3.743295 16 H s
295 -3.446228 12 N s 499 -3.147021 21 O s
211 2.962007 9 N pz 17 2.809974 1 C pz
45 2.785829 2 C py 103 2.739023 4 C py
Vector 96 Occ=0.000000D+00 E= 1.232208D-01
MO Center= 4.5D-01, 3.9D-02, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 5.034739 11 N py 470 5.030902 20 O s
353 4.720584 14 N s 101 4.505259 4 C s
237 -4.358061 10 C s 16 4.268820 1 C py
160 -3.820604 6 C px 15 3.516263 1 C px
499 -3.471590 21 O s 266 -3.397421 11 N s
Vector 97 Occ=0.000000D+00 E= 1.298871D-01
MO Center= -3.9D-01, 9.5D-01, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.035119 9 N s 17 -7.651117 1 C pz
266 -6.271954 11 N s 46 5.887360 2 C pz
16 -5.598189 1 C py 162 5.405537 6 C pz
382 -5.092239 16 H s 372 4.382373 15 H s
75 -4.208755 3 C pz 237 -4.174017 10 C s
Vector 98 Occ=0.000000D+00 E= 1.341600D-01
MO Center= 3.6D-02, 4.5D-01, -6.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.698128 1 C py 101 17.133677 4 C s
237 -9.000284 10 C s 160 -8.122069 6 C px
208 -7.993292 9 N s 266 -7.344796 11 N s
132 6.922297 5 C py 159 -4.988522 6 C s
43 -4.900773 2 C s 295 4.842613 12 N s
Vector 99 Occ=0.000000D+00 E= 1.354430D-01
MO Center= -9.4D-01, -4.8D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.171952 2 C px 15 -5.727399 1 C px
567 -5.653309 24 O s 73 -5.008517 3 C px
103 -5.015982 4 C py 237 4.878970 10 C s
45 -4.806400 2 C py 538 4.729956 23 O s
132 4.494800 5 C py 296 -4.439293 12 N px
Vector 100 Occ=0.000000D+00 E= 1.368008D-01
MO Center= -2.2D-01, 5.8D-01, -1.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.988128 11 N s 101 -10.631933 4 C s
16 -10.474373 1 C py 208 -7.995321 9 N s
382 5.340997 16 H s 162 5.289133 6 C pz
44 -4.748452 2 C px 269 -4.449023 11 N pz
237 4.326271 10 C s 133 -4.044761 5 C pz
Vector 101 Occ=0.000000D+00 E= 1.468365D-01
MO Center= -6.5D-01, 8.4D-01, -3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.796815 1 C py 208 -10.815099 9 N s
160 -10.272407 6 C px 101 9.879418 4 C s
353 8.479906 14 N s 237 -8.181037 10 C s
15 6.588651 1 C px 74 5.398428 3 C py
43 -5.031859 2 C s 162 4.190263 6 C pz
Vector 102 Occ=0.000000D+00 E= 1.486033D-01
MO Center= -3.2D-01, -3.2D-01, -3.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.790955 1 C py 101 9.991779 4 C s
44 9.395840 2 C px 15 -8.572769 1 C px
132 7.044588 5 C py 237 -6.654917 10 C s
160 6.362405 6 C px 266 -6.280544 11 N s
102 5.885922 4 C px 159 -5.276443 6 C s
Vector 103 Occ=0.000000D+00 E= 1.552563D-01
MO Center= 8.4D-02, -1.8D-02, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.951013 14 N s 160 -7.323983 6 C px
208 -6.899848 9 N s 266 6.646929 11 N s
470 5.747086 20 O s 499 -5.647551 21 O s
268 5.253289 11 N py 103 4.871634 4 C py
237 -4.439853 10 C s 131 4.311051 5 C px
Vector 104 Occ=0.000000D+00 E= 1.557487D-01
MO Center= 1.9D-02, -1.3D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.926738 11 N s 44 6.400026 2 C px
237 -5.945628 10 C s 208 -5.686858 9 N s
15 -5.279545 1 C px 567 -4.807778 24 O s
295 4.573207 12 N s 46 3.961264 2 C pz
188 3.746212 8 H s 73 -3.510356 3 C px
Vector 105 Occ=0.000000D+00 E= 1.577829D-01
MO Center= 3.8D-01, 6.2D-01, -9.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.827104 2 C py 16 -6.710110 1 C py
441 -5.621814 19 O s 101 -5.394956 4 C s
74 -5.056434 3 C py 392 -4.831193 17 H s
44 -4.656797 2 C px 43 4.283821 2 C s
132 -4.218988 5 C py 295 -4.194533 12 N s
Vector 106 Occ=0.000000D+00 E= 1.663509D-01
MO Center= -2.2D-01, 1.8D-01, -3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.988895 1 C py 101 13.806507 4 C s
295 -9.530612 12 N s 266 -8.692646 11 N s
74 8.300295 3 C py 132 7.801729 5 C py
160 -5.894592 6 C px 103 -5.487576 4 C py
237 -5.189799 10 C s 441 -5.082181 19 O s
Vector 107 Occ=0.000000D+00 E= 1.721337D-01
MO Center= 7.2D-01, 3.8D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.809842 18 O s 46 -5.920688 2 C pz
208 -5.130233 9 N s 266 5.121335 11 N s
538 -4.715260 23 O s 355 4.220484 14 N py
441 -3.947754 19 O s 237 -3.696967 10 C s
356 -3.374815 14 N pz 354 -3.338146 14 N px
Vector 108 Occ=0.000000D+00 E= 1.771592D-01
MO Center= -7.3D-01, -7.2D-02, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.780491 9 N s 160 11.569035 6 C px
353 -9.690373 14 N s 266 -8.879558 11 N s
17 -6.591097 1 C pz 15 -4.929792 1 C px
211 4.839589 9 N pz 412 4.080640 18 O s
162 3.923336 6 C pz 268 3.867858 11 N py
Vector 109 Occ=0.000000D+00 E= 1.813544D-01
MO Center= -4.6D-01, -1.1D+00, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.365823 12 N s 44 13.758908 2 C px
45 -9.866832 2 C py 103 -8.121046 4 C py
46 -8.063830 2 C pz 74 7.518549 3 C py
17 6.791522 1 C pz 162 -6.138088 6 C pz
353 -6.101103 14 N s 160 5.744527 6 C px
Vector 110 Occ=0.000000D+00 E= 1.821721D-01
MO Center= -2.3D-01, -8.1D-01, -1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.934335 12 N s 266 -14.275763 11 N s
16 12.644044 1 C py 101 11.729769 4 C s
44 11.220565 2 C px 237 -8.263919 10 C s
103 7.351629 4 C py 159 -5.880532 6 C s
43 -5.539584 2 C s 131 5.411560 5 C px
Vector 111 Occ=0.000000D+00 E= 1.855175D-01
MO Center= -2.5D-01, -8.3D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.237753 1 C py 17 10.454828 1 C pz
208 -10.435198 9 N s 15 8.574501 1 C px
101 8.505065 4 C s 160 -7.577946 6 C px
46 -6.912893 2 C pz 162 -6.121992 6 C pz
44 -5.339921 2 C px 355 -5.195060 14 N py
Vector 112 Occ=0.000000D+00 E= 1.862150D-01
MO Center= -1.7D-01, -5.9D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.107024 14 N s 160 -11.323987 6 C px
162 7.626715 6 C pz 161 -6.329723 6 C py
132 5.455195 5 C py 295 -5.127106 12 N s
74 4.851210 3 C py 441 -4.756289 19 O s
43 -4.643187 2 C s 103 -4.332518 4 C py
Vector 113 Occ=0.000000D+00 E= 1.961910D-01
MO Center= -1.6D-01, 6.2D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.669043 10 C s 266 13.675640 11 N s
101 -12.654195 4 C s 16 -11.951334 1 C py
208 -11.228803 9 N s 160 11.028726 6 C px
353 -10.477268 14 N s 162 -7.910959 6 C pz
132 -6.414722 5 C py 17 5.906752 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085286D-01
MO Center= 8.1D-01, -2.5D-01, 4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.480603 1 C py 101 18.035190 4 C s
353 -17.375644 14 N s 266 -12.323277 11 N s
237 -10.008846 10 C s 72 7.879892 3 C s
132 7.804247 5 C py 295 -7.646931 12 N s
160 7.577204 6 C px 268 7.249255 11 N py
Vector 115 Occ=0.000000D+00 E= 2.097374D-01
MO Center= 1.9D-01, -7.2D-02, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.630994 1 C py 101 8.516370 4 C s
208 -6.998449 9 N s 237 -5.329848 10 C s
160 -4.914162 6 C px 74 4.448014 3 C py
132 4.028622 5 C py 15 3.735484 1 C px
382 -3.331695 16 H s 355 -3.238222 14 N py
Vector 116 Occ=0.000000D+00 E= 2.145998D-01
MO Center= -8.4D-02, -2.1D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 10.012078 1 C pz 16 -8.670092 1 C py
101 -7.387538 4 C s 295 -6.943592 12 N s
266 6.231514 11 N s 46 -5.925898 2 C pz
162 -5.764279 6 C pz 44 -5.445320 2 C px
353 4.859836 14 N s 209 -3.889431 9 N px
Vector 117 Occ=0.000000D+00 E= 2.190632D-01
MO Center= 3.2D-01, -6.9D-01, -6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.556456 2 C px 295 9.823092 12 N s
15 -7.052756 1 C px 16 5.669254 1 C py
45 -5.654095 2 C py 188 -5.224820 8 H s
131 4.990885 5 C px 159 -4.986739 6 C s
46 -4.758685 2 C pz 160 4.690455 6 C px
Vector 118 Occ=0.000000D+00 E= 2.244817D-01
MO Center= 1.8D-02, -3.9D-01, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.527988 1 C py 101 12.155929 4 C s
44 8.831292 2 C px 266 -7.391697 11 N s
74 6.961050 3 C py 353 6.488164 14 N s
237 -6.173229 10 C s 159 -5.438745 6 C s
208 -5.075128 9 N s 162 4.741551 6 C pz
Vector 119 Occ=0.000000D+00 E= 2.278090D-01
MO Center= -7.8D-02, -2.1D-01, 1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.715553 1 C pz 16 -8.495265 1 C py
266 7.717046 11 N s 46 -7.398994 2 C pz
15 7.135076 1 C px 101 -6.423970 4 C s
160 -5.139969 6 C px 44 -5.071669 2 C px
159 5.026090 6 C s 178 -4.710665 7 H s
Vector 120 Occ=0.000000D+00 E= 2.312775D-01
MO Center= -3.5D-01, 5.3D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.957589 14 N s 160 -8.039277 6 C px
237 8.034965 10 C s 17 -5.906452 1 C pz
161 -5.233059 6 C py 470 -5.114170 20 O s
162 5.063613 6 C pz 295 4.730235 12 N s
268 -4.560366 11 N py 240 4.351779 10 C pz
Vector 121 Occ=0.000000D+00 E= 2.395796D-01
MO Center= -2.2D-01, -2.6D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.458399 6 C px 16 -11.111503 1 C py
353 -9.161475 14 N s 15 -9.040375 1 C px
101 -8.546297 4 C s 131 -6.542736 5 C px
43 6.085992 2 C s 161 4.436598 6 C py
44 4.075755 2 C px 132 -3.772557 5 C py
Vector 122 Occ=0.000000D+00 E= 2.428913D-01
MO Center= -6.6D-01, -1.2D+00, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.165502 1 C py 237 -11.694403 10 C s
45 10.224818 2 C py 103 8.892712 4 C py
101 8.704691 4 C s 297 -5.827279 12 N py
132 5.509855 5 C py 208 -5.437590 9 N s
74 -5.105181 3 C py 538 3.966143 23 O s
Vector 123 Occ=0.000000D+00 E= 2.497233D-01
MO Center= -8.3D-01, 2.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.738866 2 C px 15 -10.178949 1 C px
101 9.621344 4 C s 16 9.543345 1 C py
237 -8.281202 10 C s 73 -6.563001 3 C px
132 5.359696 5 C py 266 -5.100680 11 N s
17 -4.263652 1 C pz 72 4.217297 3 C s
Vector 124 Occ=0.000000D+00 E= 2.513722D-01
MO Center= -5.9D-01, -1.8D-02, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.394071 10 C s 17 9.898132 1 C pz
16 -8.446514 1 C py 162 -8.429574 6 C pz
101 -7.723624 4 C s 297 -7.216463 12 N py
295 -6.890746 12 N s 538 6.539242 23 O s
74 -5.489532 3 C py 160 5.115297 6 C px
Vector 125 Occ=0.000000D+00 E= 2.583474D-01
MO Center= 3.1D-01, -1.0D+00, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.715776 11 N s 16 -13.794499 1 C py
101 -13.392706 4 C s 132 -11.352640 5 C py
17 -8.226818 1 C pz 43 7.354398 2 C s
237 -7.150814 10 C s 74 -6.965761 3 C py
159 6.182106 6 C s 160 6.082481 6 C px
Vector 126 Occ=0.000000D+00 E= 2.604713D-01
MO Center= 1.1D-01, -1.7D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.290238 1 C py 101 22.435853 4 C s
208 -20.377342 9 N s 17 12.982936 1 C pz
160 -12.314146 6 C px 237 -11.559691 10 C s
15 11.406699 1 C px 131 10.804271 5 C px
74 10.112371 3 C py 46 -9.536363 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.623245D-01
MO Center= -2.3D-01, -6.2D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.326646 1 C py 101 13.729779 4 C s
237 -9.593090 10 C s 295 -8.563969 12 N s
266 -8.437439 11 N s 132 6.832744 5 C py
45 6.163220 2 C py 15 -5.349227 1 C px
102 4.605574 4 C px 103 4.542483 4 C py
Vector 128 Occ=0.000000D+00 E= 2.695480D-01
MO Center= -1.3D-01, 3.7D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.623271 10 C s 208 -11.766744 9 N s
266 8.029154 11 N s 44 7.259885 2 C px
295 7.231526 12 N s 15 -6.527492 1 C px
233 5.396320 10 C s 73 -4.057045 3 C px
161 -3.912992 6 C py 160 3.653714 6 C px
Vector 129 Occ=0.000000D+00 E= 2.772925D-01
MO Center= -2.9D-01, 1.1D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.214479 1 C pz 46 -13.791715 2 C pz
162 -11.972047 6 C pz 295 9.687120 12 N s
353 -8.311030 14 N s 237 -7.598759 10 C s
266 -7.578070 11 N s 16 7.159296 1 C py
101 6.975366 4 C s 15 6.687956 1 C px
Vector 130 Occ=0.000000D+00 E= 2.798962D-01
MO Center= 4.8D-02, -9.0D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.887098 9 N s 44 -6.061493 2 C px
16 -5.022322 1 C py 297 4.574390 12 N py
295 -4.434963 12 N s 499 4.417283 21 O s
104 4.357318 4 C pz 103 -4.312199 4 C py
161 -4.195566 6 C py 266 -4.029713 11 N s
Vector 131 Occ=0.000000D+00 E= 2.869971D-01
MO Center= 5.8D-02, 3.0D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.147475 9 N s 16 -15.729965 1 C py
353 15.248228 14 N s 15 -14.860401 1 C px
101 -13.616702 4 C s 161 -10.782513 6 C py
131 -7.917043 5 C px 355 7.226243 14 N py
160 7.142610 6 C px 233 -6.692987 10 C s
Vector 132 Occ=0.000000D+00 E= 2.904924D-01
MO Center= 2.2D-01, -5.6D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.990442 6 C py 353 -7.813860 14 N s
73 -7.357341 3 C px 355 -7.125411 14 N py
14 6.560158 1 C s 441 6.555157 19 O s
162 -6.033885 6 C pz 72 5.971833 3 C s
44 5.472808 2 C px 178 -5.475888 7 H s
Vector 133 Occ=0.000000D+00 E= 2.927008D-01
MO Center= 3.5D-01, -1.5D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.264199 14 N s 16 6.448032 1 C py
208 -6.201796 9 N s 155 -5.163399 6 C s
15 -4.960760 1 C px 73 -4.577011 3 C px
101 4.455701 4 C s 354 -4.365651 14 N px
295 -4.020714 12 N s 238 3.714477 10 C px
Vector 134 Occ=0.000000D+00 E= 2.949454D-01
MO Center= -2.6D-01, -1.5D+00, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.975796 5 C px 73 11.058014 3 C px
266 8.751065 11 N s 102 -8.694605 4 C px
160 -7.844796 6 C px 188 -7.859049 8 H s
44 -5.986243 2 C px 208 -5.977304 9 N s
15 5.618813 1 C px 132 -5.273806 5 C py
Vector 135 Occ=0.000000D+00 E= 2.981139D-01
MO Center= -1.1D+00, -7.7D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.341982 1 C py 101 15.710910 4 C s
208 -13.928826 9 N s 15 12.578938 1 C px
295 11.992963 12 N s 160 -10.515021 6 C px
43 -8.932116 2 C s 266 -6.702535 11 N s
237 -6.445273 10 C s 74 6.362507 3 C py
Vector 136 Occ=0.000000D+00 E= 3.020013D-01
MO Center= 4.3D-01, -5.7D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.829972 1 C px 353 -6.510811 14 N s
160 -5.573917 6 C px 44 -5.249226 2 C px
355 4.915981 14 N py 412 4.460481 18 O s
46 3.855185 2 C pz 298 -3.798850 12 N pz
354 3.645524 14 N px 10 -3.445875 1 C s
Vector 137 Occ=0.000000D+00 E= 3.124432D-01
MO Center= 8.9D-01, 5.6D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.240426 11 N s 208 -9.069922 9 N s
353 -7.333504 14 N s 237 5.305759 10 C s
269 -4.288721 11 N pz 101 -4.027529 4 C s
412 3.542687 18 O s 267 -3.257229 11 N px
296 3.180596 12 N px 268 -3.079340 11 N py
Vector 138 Occ=0.000000D+00 E= 3.145264D-01
MO Center= -2.8D-01, 8.6D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.819731 9 N s 266 -13.657583 11 N s
16 -9.880981 1 C py 237 -6.087688 10 C s
268 5.729147 11 N py 46 5.674173 2 C pz
211 5.517848 9 N pz 295 5.520048 12 N s
209 4.907147 9 N px 567 -4.916878 24 O s
Vector 139 Occ=0.000000D+00 E= 3.150920D-01
MO Center= -6.7D-01, -2.6D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.925514 1 C py 295 11.571796 12 N s
101 11.065477 4 C s 15 10.225503 1 C px
160 -10.210763 6 C px 296 9.855727 12 N px
43 -9.723515 2 C s 74 7.488705 3 C py
353 6.393168 14 N s 324 -6.146356 13 O s
Vector 140 Occ=0.000000D+00 E= 3.181622D-01
MO Center= 4.4D-01, -4.2D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.204277 11 N s 210 -7.714579 9 N py
101 -7.294423 4 C s 295 -6.974511 12 N s
354 6.502740 14 N px 16 -5.965878 1 C py
45 5.992476 2 C py 324 5.924061 13 O s
161 -5.711800 6 C py 74 -5.043876 3 C py
Vector 141 Occ=0.000000D+00 E= 3.223109D-01
MO Center= 1.7D-01, 3.4D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.084217 9 N s 266 -13.796424 11 N s
17 -9.041391 1 C pz 44 8.803157 2 C px
15 -8.351201 1 C px 269 7.382422 11 N pz
211 6.867890 9 N pz 237 6.335422 10 C s
161 -6.294652 6 C py 45 -5.985159 2 C py
Vector 142 Occ=0.000000D+00 E= 3.257470D-01
MO Center= 3.8D-01, 7.5D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.625098 11 N s 208 -17.438129 9 N s
211 -12.265063 9 N pz 101 -11.296169 4 C s
161 -10.826157 6 C py 268 -8.950195 11 N py
269 -8.158902 11 N pz 103 -6.966542 4 C py
14 -5.736314 1 C s 210 -5.599209 9 N py
Vector 143 Occ=0.000000D+00 E= 3.317568D-01
MO Center= 1.0D-01, 1.4D+00, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.079797 11 N s 237 -8.327000 10 C s
295 7.435228 12 N s 211 -6.229838 9 N pz
101 -6.002498 4 C s 160 5.169983 6 C px
16 -4.806105 1 C py 131 -4.723594 5 C px
240 -3.943432 10 C pz 208 -3.544551 9 N s
Vector 144 Occ=0.000000D+00 E= 3.357608D-01
MO Center= -5.2D-01, 1.4D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.674523 9 N py 237 -12.972186 10 C s
101 10.953162 4 C s 266 -10.228682 11 N s
353 8.885605 14 N s 160 -8.155495 6 C px
45 7.981396 2 C py 10 7.833117 1 C s
44 7.268397 2 C px 208 -6.993229 9 N s
Vector 145 Occ=0.000000D+00 E= 3.398599D-01
MO Center= -4.9D-01, -7.9D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.275856 3 C py 266 5.242241 11 N s
15 5.079311 1 C px 295 -4.858852 12 N s
160 -4.556531 6 C px 355 -4.396281 14 N py
353 -4.352170 14 N s 162 -4.325309 6 C pz
441 4.292724 19 O s 45 -3.850274 2 C py
Vector 146 Occ=0.000000D+00 E= 3.471412D-01
MO Center= 8.4D-01, -2.3D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 40.078455 11 N s 101 -28.941049 4 C s
16 -26.898201 1 C py 160 15.327671 6 C px
211 -10.701732 9 N pz 14 -10.090858 1 C s
43 8.840639 2 C s 132 -7.666907 5 C py
441 -7.538893 19 O s 297 7.445745 12 N py
Vector 147 Occ=0.000000D+00 E= 3.487199D-01
MO Center= -2.3D-01, -2.2D-01, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.617271 1 C py 101 19.684594 4 C s
237 -15.261232 10 C s 266 -14.497652 11 N s
44 9.267294 2 C px 353 8.673700 14 N s
159 -8.423886 6 C s 15 -8.318631 1 C px
103 6.974884 4 C py 208 -5.959185 9 N s
Vector 148 Occ=0.000000D+00 E= 3.556325D-01
MO Center= 6.8D-01, -4.2D-01, 8.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.922726 1 C py 160 -14.433829 6 C px
208 -8.827568 9 N s 101 8.416841 4 C s
43 -6.465416 2 C s 103 6.000155 4 C py
353 5.584499 14 N s 131 5.504062 5 C px
324 5.418348 13 O s 15 5.384744 1 C px
Vector 149 Occ=0.000000D+00 E= 3.611177D-01
MO Center= -1.1D+00, 9.0D-03, -9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.110922 2 C px 16 14.912413 1 C py
266 14.002129 11 N s 45 -10.956213 2 C py
15 -10.797933 1 C px 208 -10.726663 9 N s
353 10.579227 14 N s 159 -9.846018 6 C s
74 6.967086 3 C py 296 -6.056575 12 N px
Vector 150 Occ=0.000000D+00 E= 3.629514D-01
MO Center= 3.1D-01, 7.5D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.617920 11 N s 208 -20.888393 9 N s
211 -14.078412 9 N pz 295 11.032368 12 N s
101 -9.467522 4 C s 45 -8.989288 2 C py
268 -9.033515 11 N py 160 -8.440462 6 C px
353 8.367096 14 N s 14 -7.253416 1 C s
Vector 151 Occ=0.000000D+00 E= 3.687419D-01
MO Center= 2.0D-01, 2.3D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.705910 1 C py 101 12.484983 4 C s
237 -11.818069 10 C s 208 -10.144819 9 N s
160 -8.356700 6 C px 45 8.113773 2 C py
103 6.065876 4 C py 353 6.015150 14 N s
412 -5.601677 18 O s 355 -5.152203 14 N py
Vector 152 Occ=0.000000D+00 E= 3.712607D-01
MO Center= -8.2D-02, 3.1D-01, -6.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.212525 4 C py 266 -12.865071 11 N s
16 12.360156 1 C py 297 -11.295145 12 N py
161 10.463679 6 C py 538 9.603796 23 O s
295 -9.366045 12 N s 101 8.663301 4 C s
45 6.285864 2 C py 74 -5.750745 3 C py
Vector 153 Occ=0.000000D+00 E= 3.783409D-01
MO Center= -2.5D-01, -4.3D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.903833 1 C py 295 -12.728884 12 N s
103 12.107813 4 C py 45 11.874156 2 C py
208 -8.989847 9 N s 101 8.542846 4 C s
74 -7.138675 3 C py 268 6.476179 11 N py
355 -6.362781 14 N py 441 6.111327 19 O s
Vector 154 Occ=0.000000D+00 E= 3.835267D-01
MO Center= 1.4D-01, 8.8D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 33.670336 1 C py 101 33.648057 4 C s
266 -28.746542 11 N s 208 -25.406747 9 N s
103 13.699900 4 C py 237 -12.451537 10 C s
45 12.106636 2 C py 72 11.440118 3 C s
14 11.251071 1 C s 353 -10.099238 14 N s
Vector 155 Occ=0.000000D+00 E= 3.891032D-01
MO Center= 8.7D-02, 7.8D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 48.344073 11 N s 101 -35.504753 4 C s
16 -30.040210 1 C py 208 -18.636954 9 N s
237 17.604792 10 C s 211 -17.483173 9 N pz
132 -13.165254 5 C py 268 -13.186743 11 N py
44 -12.413929 2 C px 14 -11.823940 1 C s
Vector 156 Occ=0.000000D+00 E= 3.940790D-01
MO Center= -7.4D-01, 2.8D-03, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.990918 1 C py 101 25.864182 4 C s
295 24.658681 12 N s 160 -19.430481 6 C px
43 -13.560594 2 C s 353 11.699591 14 N s
567 -11.420554 24 O s 266 -11.345860 11 N s
15 11.045256 1 C px 208 -10.914957 9 N s
Vector 157 Occ=0.000000D+00 E= 4.009892D-01
MO Center= 4.5D-01, 4.9D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.338833 1 C py 208 -21.211810 9 N s
101 15.230074 4 C s 353 -15.242901 14 N s
470 -10.062173 20 O s 160 -9.618445 6 C px
15 8.576251 1 C px 17 8.250102 1 C pz
131 7.538800 5 C px 132 7.479131 5 C py
Vector 158 Occ=0.000000D+00 E= 4.109494D-01
MO Center= 6.7D-01, 7.7D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 27.355396 9 N s 353 -26.278314 14 N s
16 -18.597719 1 C py 101 -12.438848 4 C s
160 12.360756 6 C px 266 -11.756079 11 N s
441 11.081289 19 O s 17 -9.590404 1 C pz
267 9.392424 11 N px 412 8.669244 18 O s
Vector 159 Occ=0.000000D+00 E= 4.142001D-01
MO Center= -8.1D-01, 6.2D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.742095 12 N s 44 18.723633 2 C px
15 -16.200458 1 C px 160 13.689527 6 C px
237 11.953116 10 C s 296 -11.747092 12 N px
567 -10.817771 24 O s 208 10.754143 9 N s
45 -10.456641 2 C py 101 -8.562417 4 C s
Vector 160 Occ=0.000000D+00 E= 4.174948D-01
MO Center= 7.3D-01, 2.2D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 25.352566 14 N s 208 21.582415 9 N s
16 -14.516279 1 C py 266 -12.123146 11 N s
237 10.127755 10 C s 412 -10.070062 18 O s
101 -9.627573 4 C s 295 8.563196 12 N s
441 -8.491021 19 O s 269 8.404697 11 N pz
Vector 161 Occ=0.000000D+00 E= 4.276207D-01
MO Center= -3.8D-01, 2.2D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.453478 11 N s 101 -15.111132 4 C s
16 -14.013864 1 C py 211 -12.466564 9 N pz
295 11.945517 12 N s 160 11.355800 6 C px
353 -10.920576 14 N s 210 9.576200 9 N py
567 -9.496522 24 O s 17 8.434368 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.379298D-01
MO Center= -4.1D-01, 1.6D-02, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.449467 11 N s 160 -11.064288 6 C px
15 9.396744 1 C px 44 -9.104650 2 C px
237 -8.183938 10 C s 17 -7.309275 1 C pz
162 7.010713 6 C pz 68 5.499086 3 C s
356 -5.294801 14 N pz 208 -5.191177 9 N s
Vector 163 Occ=0.000000D+00 E= 4.445574D-01
MO Center= 4.0D-02, -7.2D-02, -6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.396205 1 C py 101 12.693465 4 C s
470 -10.945364 20 O s 266 -9.203445 11 N s
160 -9.144456 6 C px 499 8.296411 21 O s
74 8.128969 3 C py 39 -7.061946 2 C s
155 -7.028377 6 C s 15 6.678836 1 C px
Vector 164 Occ=0.000000D+00 E= 4.484201D-01
MO Center= -3.4D-02, -2.0D-02, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.874419 11 N s 101 -14.784586 4 C s
470 -14.719384 20 O s 44 -13.897489 2 C px
74 -10.107904 3 C py 16 -9.175795 1 C py
46 9.032209 2 C pz 17 -8.885013 1 C pz
160 -8.523778 6 C px 15 7.571550 1 C px
Vector 165 Occ=0.000000D+00 E= 4.589735D-01
MO Center= -4.0D-02, -4.6D-01, 5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.772842 1 C py 101 13.743029 4 C s
208 -12.929939 9 N s 441 10.793118 19 O s
355 -6.017874 14 N py 237 -5.585137 10 C s
324 -5.461897 13 O s 72 4.918737 3 C s
210 4.781781 9 N py 412 -4.629390 18 O s
Vector 166 Occ=0.000000D+00 E= 4.654286D-01
MO Center= -3.1D-01, -6.3D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.488179 12 N s 538 -11.520822 23 O s
266 11.457556 11 N s 353 9.219217 14 N s
237 -9.047026 10 C s 441 -8.902814 19 O s
68 -8.460877 3 C s 44 7.927902 2 C px
499 -7.861697 21 O s 10 -7.751828 1 C s
Vector 167 Occ=0.000000D+00 E= 4.672603D-01
MO Center= -8.5D-01, -2.4D-01, 4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 13.233103 23 O s 208 -10.711611 9 N s
567 -9.635723 24 O s 160 -8.816286 6 C px
295 -8.066783 12 N s 499 -7.008395 21 O s
268 6.919172 11 N py 297 -6.934421 12 N py
298 -6.903790 12 N pz 16 6.429951 1 C py
Vector 168 Occ=0.000000D+00 E= 4.760837D-01
MO Center= 1.5D-01, 3.7D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.307417 9 N py 353 11.960197 14 N s
538 10.984837 23 O s 441 -9.825038 19 O s
295 -9.596628 12 N s 160 -9.509845 6 C px
266 -7.840421 11 N s 268 -7.821400 11 N py
101 7.483692 4 C s 16 7.376649 1 C py
Vector 169 Occ=0.000000D+00 E= 4.783155D-01
MO Center= -4.2D-02, -4.0D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.669511 19 O s 567 -10.875156 24 O s
295 10.627481 12 N s 412 -10.340039 18 O s
44 9.166461 2 C px 266 8.904810 11 N s
68 -8.657624 3 C s 355 -7.838193 14 N py
208 -7.582287 9 N s 297 -7.581544 12 N py
Vector 170 Occ=0.000000D+00 E= 4.833212D-01
MO Center= 1.3D-01, -5.0D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.015153 11 N s 412 -14.875365 18 O s
160 -13.563454 6 C px 353 12.292638 14 N s
567 12.143525 24 O s 101 -11.595632 4 C s
208 -10.946427 9 N s 15 10.851539 1 C px
44 -10.234843 2 C px 538 -10.021684 23 O s
Vector 171 Occ=0.000000D+00 E= 4.941122D-01
MO Center= -5.9D-01, 2.0D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.171651 1 C py 266 -21.077831 11 N s
101 20.283733 4 C s 499 14.906554 21 O s
268 -11.037225 11 N py 567 10.868234 24 O s
538 -10.614880 23 O s 470 -9.694405 20 O s
210 9.102379 9 N py 237 -8.777112 10 C s
Vector 172 Occ=0.000000D+00 E= 5.012418D-01
MO Center= -2.3D-01, 6.3D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 13.100272 21 O s 567 -10.887976 24 O s
470 -10.088019 20 O s 16 9.666908 1 C py
101 9.279770 4 C s 266 -8.761511 11 N s
237 -8.717579 10 C s 10 -6.974153 1 C s
538 6.903972 23 O s 44 6.558737 2 C px
center of mass
--------------
x = -0.06293277 y = -0.02885906 z = 0.03182913
moments of inertia (a.u.)
------------------
4070.138432218549 -150.249462779533 568.608131929159
-150.249462779533 3680.974458423941 -532.153037313318
568.608131929159 -532.153037313318 6149.129754201215
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.206881 4.827042 4.827042 -9.860965
1 0 1 0 -2.199241 1.636975 1.636975 -5.473192
1 0 0 1 -1.570588 -0.377078 -0.377078 -0.816432
2 2 0 0 -88.915845 -774.654770 -774.654770 1460.393695
2 1 1 0 -5.098220 -36.421878 -36.421878 67.745537
2 1 0 1 0.853799 143.176259 143.176259 -285.498719
2 0 2 0 -67.719892 -900.437937 -900.437937 1733.155982
2 0 1 1 -3.813645 -129.565982 -129.565982 255.318319
2 0 0 2 -79.407579 -246.743221 -246.743221 414.078863
Line search:
step= 1.00 grad=-8.2D-07 hess=-1.2D-06 energy= -1015.931788 mode=accept
new step= 1.00 predicted energy= -1015.931788
--------
Step 37
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07346337 0.06491058 -0.17571062
2 C 6.0000 -1.27572453 -0.59450436 0.12177565
3 C 6.0000 -1.41853329 -1.96722413 0.04991682
4 C 6.0000 -0.32096153 -2.75368255 -0.28593870
5 C 6.0000 0.89335383 -2.14545251 -0.58499802
6 C 6.0000 0.98586792 -0.76535815 -0.55311053
7 H 1.0000 -2.37184842 -2.42382749 0.26368668
8 H 1.0000 1.76775039 -2.72382040 -0.84690930
9 N 7.0000 0.08209690 1.46775474 -0.10523966
10 C 6.0000 -0.41081854 2.39178847 -1.12011876
11 N 7.0000 0.48079877 1.99314619 1.11138299
12 N 7.0000 -2.48377540 0.16179686 0.53171589
13 O 8.0000 -0.50352150 -4.09456760 -0.31117185
14 N 7.0000 2.29036629 -0.19296475 -0.95286670
15 H 1.0000 -1.33074718 2.87738460 -0.79727668
16 H 1.0000 -0.58552014 1.81312429 -2.02221587
17 H 1.0000 0.34523965 3.14432015 -1.32500020
18 O 8.0000 3.28890693 -0.79462893 -0.58787057
19 O 8.0000 2.27651600 0.81099636 -1.64793106
20 O 8.0000 0.83672955 1.19054344 1.96621314
21 O 8.0000 0.46281930 3.20816825 1.20834971
22 H 1.0000 0.31576442 -4.54947090 -0.53186974
23 O 8.0000 -2.32728186 1.19024992 1.16916200
24 O 8.0000 -3.56211417 -0.31388574 0.20596174
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.2973308731
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.8609654221 -5.4731919338 -0.8164323868
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931787977503
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.138826 0.122663 -0.332045 -0.000027 0.000014 -0.000147
2 C -2.410770 -1.123450 0.230123 0.000076 -0.000026 0.000049
3 C -2.680639 -3.717515 0.094329 -0.000048 0.000021 -0.000034
4 C -0.606529 -5.203705 -0.540346 -0.000036 -0.000032 -0.000030
5 C 1.688194 -4.054317 -1.105486 0.000039 0.000011 0.000093
6 C 1.863020 -1.446317 -1.045227 0.000082 -0.000043 0.000048
7 H -4.482144 -4.580370 0.498296 0.000019 -0.000022 -0.000011
8 H 3.340564 -5.147274 -1.600427 -0.000022 -0.000008 -0.000056
9 N 0.155141 2.773654 -0.198874 -0.000092 -0.000084 0.000155
10 C -0.776334 4.519825 -2.116718 -0.000052 0.000041 -0.000119
11 N 0.908578 3.766500 2.100209 0.000006 0.000249 -0.000120
12 N -4.693655 0.305752 1.004797 -0.000182 -0.000120 -0.000047
13 O -0.951518 -7.737611 -0.588030 0.000028 0.000015 0.000018
14 N 4.328165 -0.364651 -1.800657 -0.000066 0.000016 -0.000015
15 H -2.514748 5.437468 -1.506634 0.000018 0.000015 0.000035
16 H -1.106473 3.426308 -3.821434 0.000032 -0.000011 0.000012
17 H 0.652408 5.941904 -2.503887 -0.000003 -0.000004 0.000022
18 O 6.215133 -1.501631 -1.110914 0.000065 -0.000029 0.000007
19 O 4.301991 1.532561 -3.114138 -0.000003 0.000032 -0.000010
20 O 1.581190 2.249801 3.715604 0.000047 -0.000080 0.000095
21 O 0.874602 6.062559 2.283450 0.000008 -0.000092 -0.000015
22 H 0.596708 -8.597253 -1.005088 -0.000016 0.000010 0.000007
23 O -4.397925 2.249246 2.209396 -0.000001 0.000067 0.000072
24 O -6.731420 -0.593158 0.389211 0.000130 0.000062 -0.000008
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.24 |
----------------------------------------
| WALL | 0.04 | 64.54 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 37 -1015.93178798 -2.0D-06 0.00014 0.00003 0.00108 0.00463 11582.0
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40312 0.00002
2 Stretch 1 6 1.39784 0.00005
3 Stretch 1 9 1.41320 0.00003
4 Stretch 2 3 1.38200 0.00001
5 Stretch 2 12 1.48305 0.00005
6 Stretch 3 4 1.39139 0.00000
7 Stretch 3 7 1.07842 -0.00001
8 Stretch 4 5 1.39066 0.00003
9 Stretch 4 13 1.35349 -0.00003
10 Stretch 5 6 1.38356 0.00001
11 Stretch 5 8 1.08059 0.00000
12 Stretch 6 14 1.47958 0.00001
13 Stretch 9 10 1.45835 0.00006
14 Stretch 9 11 1.38390 0.00001
15 Stretch 10 15 1.08917 0.00000
16 Stretch 10 16 1.08589 -0.00001
17 Stretch 10 17 1.08623 -0.00001
18 Stretch 11 20 1.22539 0.00013
19 Stretch 11 21 1.21902 -0.00009
20 Stretch 12 23 1.22006 0.00009
21 Stretch 12 24 1.22279 -0.00014
22 Stretch 13 22 0.96274 -0.00002
23 Stretch 14 18 1.22160 0.00007
24 Stretch 14 19 1.22116 0.00003
25 Bend 1 2 3 122.97854 0.00000
26 Bend 1 2 12 121.12488 0.00002
27 Bend 1 6 5 123.23171 -0.00002
28 Bend 1 6 14 120.75189 -0.00001
29 Bend 1 9 10 123.85305 -0.00003
30 Bend 1 9 11 116.89880 0.00008
31 Bend 2 1 6 115.30570 -0.00001
32 Bend 2 1 9 123.38511 0.00001
33 Bend 2 3 4 119.50325 0.00001
34 Bend 2 3 7 120.10574 0.00001
35 Bend 2 12 23 118.02219 0.00002
36 Bend 2 12 24 116.50820 -0.00002
37 Bend 3 2 12 115.89603 -0.00002
38 Bend 3 4 5 119.57049 0.00001
39 Bend 3 4 13 117.26252 -0.00001
40 Bend 4 3 7 120.38756 -0.00002
41 Bend 4 5 6 119.32106 0.00000
42 Bend 4 5 8 121.64148 -0.00001
43 Bend 4 13 22 110.95276 0.00000
44 Bend 5 4 13 123.16564 0.00000
45 Bend 5 6 14 116.01591 0.00002
46 Bend 6 1 9 121.30916 0.00000
47 Bend 6 5 8 119.03681 0.00001
48 Bend 6 14 18 116.70615 0.00001
49 Bend 6 14 19 117.50561 -0.00001
50 Bend 9 10 15 111.20408 -0.00001
51 Bend 9 10 16 107.14861 -0.00001
52 Bend 9 10 17 109.57044 -0.00001
53 Bend 9 11 20 116.63464 0.00001
54 Bend 9 11 21 116.36468 -0.00001
55 Bend 10 9 11 117.94477 -0.00004
56 Bend 15 10 16 110.36154 0.00002
57 Bend 15 10 17 109.56739 0.00000
58 Bend 16 10 17 108.93363 0.00001
59 Bend 18 14 19 125.75021 0.00000
60 Bend 20 11 21 126.98614 0.00000
61 Bend 23 12 24 125.46640 0.00000
62 Torsion 1 2 3 4 2.29602 0.00001
63 Torsion 1 2 3 7 -178.37787 0.00001
64 Torsion 1 2 12 23 -32.38706 -0.00002
65 Torsion 1 2 12 24 148.22861 -0.00003
66 Torsion 1 6 5 4 2.87414 0.00000
67 Torsion 1 6 5 8 -177.41311 -0.00002
68 Torsion 1 6 14 18 141.58583 0.00001
69 Torsion 1 6 14 19 -40.52665 0.00001
70 Torsion 1 9 10 15 102.14535 0.00002
71 Torsion 1 9 10 16 -18.53745 0.00001
72 Torsion 1 9 10 17 -136.57730 0.00001
73 Torsion 1 9 11 20 9.50238 0.00000
74 Torsion 1 9 11 21 -171.78662 -0.00001
75 Torsion 2 1 6 5 -2.55001 0.00000
76 Torsion 2 1 6 14 177.18390 -0.00001
77 Torsion 2 1 9 10 -77.43771 0.00001
78 Torsion 2 1 9 11 89.22585 0.00002
79 Torsion 2 3 4 5 -1.98447 -0.00001
80 Torsion 2 3 4 13 178.42429 -0.00001
81 Torsion 3 2 1 6 -0.06923 -0.00001
82 Torsion 3 2 1 9 179.99312 -0.00002
83 Torsion 3 2 12 23 147.87401 -0.00001
84 Torsion 3 2 12 24 -31.51032 -0.00002
85 Torsion 3 4 5 6 -0.49253 0.00000
86 Torsion 3 4 5 8 179.80246 0.00002
87 Torsion 3 4 13 22 -178.60277 0.00000
88 Torsion 4 3 2 12 -177.97039 0.00000
89 Torsion 4 5 6 14 -176.87141 0.00002
90 Torsion 5 4 3 7 178.69136 0.00000
91 Torsion 5 4 13 22 1.82193 0.00000
92 Torsion 5 6 1 9 177.38905 0.00001
93 Torsion 5 6 14 18 -38.66183 0.00000
94 Torsion 5 6 14 19 139.22569 0.00000
95 Torsion 6 1 2 12 -179.78927 0.00000
96 Torsion 6 1 9 10 102.62826 0.00000
97 Torsion 6 1 9 11 -90.70818 0.00002
98 Torsion 6 5 4 13 179.07340 0.00000
99 Torsion 7 3 2 12 1.35572 -0.00001
100 Torsion 7 3 4 13 -0.89989 0.00000
101 Torsion 8 5 4 13 -0.63160 0.00002
102 Torsion 8 5 6 14 2.84134 0.00000
103 Torsion 9 1 2 12 0.27308 0.00000
104 Torsion 9 1 6 14 -2.87703 0.00000
105 Torsion 10 9 11 20 176.97843 0.00001
106 Torsion 10 9 11 21 -4.31057 0.00000
107 Torsion 11 9 10 15 -64.38891 0.00000
108 Torsion 11 9 10 16 174.92829 -0.00002
109 Torsion 11 9 10 17 56.88844 -0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.29624E-07
Largest S eigenvalue : 6.07585E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.30D-07 5.25D-07 5.38D-07 2.08D-06 4.13D-06 6.08D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 11151.2
Time prior to 1st pass: 11151.2
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9303879869 -2.44D+03 3.60D-04 9.04D-03 11176.5
d= 0,ls=0.0,diis 2 -1015.9317652961 -1.38D-03 4.41D-05 1.48D-04 11198.2
d= 0,ls=0.0,diis 3 -1015.9317740010 -8.70D-06 2.49D-05 1.51D-04 11219.8
d= 0,ls=0.0,diis 4 -1015.9317793060 -5.31D-06 1.30D-05 9.79D-05 11241.5
d= 0,ls=0.0,diis 5 -1015.9317880266 -8.72D-06 3.80D-06 6.75D-06 11263.2
d= 0,ls=0.0,diis 6 -1015.9317886289 -6.02D-07 1.80D-06 8.91D-07 11284.9
Total DFT energy = -1015.931788628913
One electron energy = -4216.407928888169
Coulomb energy = 1904.222208704599
Exchange-Corr. energy = -127.865199817618
Nuclear repulsion energy = 1424.119131372275
Numeric. integr. density = 132.000015526193
Total iterative time = 133.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023575D+01
MO Center= -4.0D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565247 10 C s 225 0.452891 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273952D+00
MO Center= 2.1D+00, -4.8D-02, -9.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.373867 14 N s 404 0.254937 18 O s
433 0.255086 19 O s 349 0.167019 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273176D+00
MO Center= -2.3D+00, 2.9D-01, 4.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.373667 12 N s 530 0.255943 23 O s
559 0.253268 24 O s 291 0.161600 12 N s
534 0.151277 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262603D+00
MO Center= 4.8D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400138 11 N s 491 0.250805 21 O s
462 0.239446 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130117D+00
MO Center= -3.5D-01, -3.9D+00, -3.3D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505014 13 O s 320 0.349280 13 O s
312 -0.171461 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101533D+00
MO Center= 2.5D+00, -6.8D-02, -1.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.353810 18 O s 433 0.354242 19 O s
408 -0.242946 18 O s 437 0.242996 19 O s
347 0.155919 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100370D+00
MO Center= -2.7D+00, 3.3D-01, 5.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353853 24 O s 530 -0.351973 23 O s
534 -0.248794 23 O s 563 0.246525 24 O s
289 -0.150134 12 N py
Vector 25 Occ=2.000000D+00 E=-1.081120D+00
MO Center= 5.6D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350554 21 O s 462 -0.347577 20 O s
466 -0.256414 20 O s 495 0.253474 21 O s
260 0.203129 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015517D+00
MO Center= 1.0D-01, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.402093 9 N s 204 0.241429 9 N s
6 0.179871 1 C s
Vector 27 Occ=2.000000D+00 E=-9.413809D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220951 6 C s 35 0.213335 2 C s
122 0.185207 5 C s 64 0.179942 3 C s
200 -0.156569 9 N s
Vector 28 Occ=2.000000D+00 E=-8.767596D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262677 2 C s 151 -0.255862 6 C s
64 0.164767 3 C s 353 0.164760 14 N s
295 -0.162951 12 N s 122 -0.156389 5 C s
Vector 29 Occ=2.000000D+00 E=-8.348242D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278985 4 C s 6 -0.179729 1 C s
122 0.172008 5 C s 64 0.170015 3 C s
Vector 30 Occ=2.000000D+00 E=-7.733395D-01
MO Center= -1.9D-03, 8.8D-01, -2.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.189561 1 C s 258 0.190142 11 N s
229 -0.172262 10 C s
Vector 31 Occ=2.000000D+00 E=-7.700640D-01
MO Center= -2.3D-01, 1.2D+00, -5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.324609 10 C s 6 -0.176232 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563014D-01
MO Center= 4.9D-02, -1.5D+00, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.279963 5 C s 64 -0.261432 3 C s
345 -0.162009 14 N s
Vector 33 Occ=2.000000D+00 E=-6.988978D-01
MO Center= -4.5D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217637 4 C s 318 0.157640 13 O py
Vector 34 Occ=2.000000D+00 E=-6.490193D-01
MO Center= -2.3D-01, -6.0D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.144582 1 C py 287 -0.142948 12 N s
151 -0.136777 6 C s
Vector 35 Occ=2.000000D+00 E=-6.391156D-01
MO Center= 1.9D-01, -2.8D-01, -3.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219502 14 N s 408 -0.171238 18 O s
404 -0.166813 18 O s 437 -0.165250 19 O s
433 -0.160601 19 O s
Vector 36 Occ=2.000000D+00 E=-6.188433D-01
MO Center= 5.6D-02, -9.5D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154031 19 O s
Vector 37 Occ=2.000000D+00 E=-5.973669D-01
MO Center= -3.1D-01, -3.7D-01, -9.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.208393 9 N s 534 -0.172939 23 O s
266 -0.151422 11 N s 530 -0.150532 23 O s
Vector 38 Occ=2.000000D+00 E=-5.868845D-01
MO Center= 5.4D-01, 1.4D+00, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.313667 9 N s 466 -0.258653 20 O s
462 -0.238367 20 O s 258 0.233972 11 N s
495 -0.229228 21 O s 491 -0.205686 21 O s
266 -0.200303 11 N s 262 0.154505 11 N s
261 0.150210 11 N pz
Vector 39 Occ=2.000000D+00 E=-5.801073D-01
MO Center= 1.9D-02, -1.4D-02, -1.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.184297 9 N s 353 0.164571 14 N s
290 0.156046 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.733536D-01
MO Center= -7.5D-01, -3.1D-01, 3.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.204922 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.669994D-01
MO Center= 1.0D-01, 1.3D+00, 7.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.272399 11 N px 255 0.179638 11 N px
263 0.166413 11 N px
Vector 42 Occ=2.000000D+00 E=-5.634911D-01
MO Center= 1.7D+00, -1.5D-01, -7.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.240923 14 N pz 435 0.168895 19 O py
408 -0.164912 18 O s 437 0.164437 19 O s
344 0.158568 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.584364D-01
MO Center= -1.9D+00, -6.9D-01, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237646 24 O s 559 0.200478 24 O s
288 0.180569 12 N px 560 -0.170185 24 O px
Vector 44 Occ=2.000000D+00 E=-5.546455D-01
MO Center= -6.3D-02, 1.6D+00, 4.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178348 21 O s 260 -0.150071 11 N py
Vector 45 Occ=2.000000D+00 E=-5.491084D-01
MO Center= 9.8D-01, -8.7D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.203125 14 N py 437 -0.189028 19 O s
408 0.163647 18 O s
Vector 46 Occ=2.000000D+00 E=-5.311040D-01
MO Center= 6.7D-02, -3.5D-01, 6.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.163847 11 N s
Vector 47 Occ=2.000000D+00 E=-5.160109D-01
MO Center= -2.5D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.169041 20 O s 495 -0.165439 21 O s
260 0.156611 11 N py
Vector 48 Occ=2.000000D+00 E=-4.871481D-01
MO Center= -5.7D-01, -4.3D-01, -1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.154826 3 C py
Vector 49 Occ=2.000000D+00 E=-4.803654D-01
MO Center= -3.2D-01, -2.4D+00, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.228618 13 O pz 101 -0.211240 4 C s
16 -0.204423 1 C py 96 0.198372 4 C pz
323 0.198855 13 O pz 266 0.186953 11 N s
315 0.155734 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720999D-01
MO Center= -7.3D-02, -8.9D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.137583 10 C px 65 0.136112 3 C px
186 0.128983 8 H s
Vector 51 Occ=2.000000D+00 E=-4.574289D-01
MO Center= -3.7D-01, 1.1D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.192464 10 C px 370 -0.168873 15 H s
Vector 52 Occ=2.000000D+00 E=-4.437011D-01
MO Center= -2.2D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222867 10 C py 380 -0.204801 16 H s
266 0.173312 11 N s 390 0.171951 17 H s
227 0.159663 10 C py 235 0.151635 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360779D-01
MO Center= -4.1D-01, -3.2D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.254623 13 O px 320 -0.221379 13 O s
321 0.199836 13 O px 313 0.178431 13 O px
94 -0.169236 4 C px 98 -0.161401 4 C px
Vector 54 Occ=2.000000D+00 E=-4.146094D-01
MO Center= -1.9D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.263281 11 N s 319 -0.223686 13 O pz
101 -0.209943 4 C s 323 -0.199237 13 O pz
16 -0.190573 1 C py 9 0.159310 1 C pz
154 0.155416 6 C pz 315 -0.152748 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.611588D-01
MO Center= -1.2D-02, -6.1D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.192500 18 O py 561 0.178534 24 O py
410 0.174677 18 O py 565 0.162950 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568861D-01
MO Center= 2.2D+00, 1.7D-01, -1.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.326424 1 C py 101 0.247466 4 C s
436 0.244342 19 O pz 440 0.226068 19 O pz
160 -0.219071 6 C px 407 -0.219344 18 O pz
411 -0.195198 18 O pz 155 -0.168483 6 C s
432 0.168594 19 O pz 406 -0.155560 18 O py
Vector 57 Occ=2.000000D+00 E=-3.555008D-01
MO Center= -1.9D+00, 5.2D-01, 4.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.226410 23 O pz 531 -0.214225 23 O px
537 0.210597 23 O pz 535 -0.201416 23 O px
529 0.156945 23 O pz 527 -0.150300 23 O px
Vector 58 Occ=2.000000D+00 E=-3.527126D-01
MO Center= -1.4D+00, 3.9D-01, 2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.223764 12 N s 562 0.209926 24 O pz
44 0.206066 2 C px 566 0.193888 24 O pz
16 0.187431 1 C py 45 -0.173027 2 C py
434 0.172360 19 O px 533 -0.160514 23 O pz
438 0.159696 19 O px 531 -0.154351 23 O px
Vector 59 Occ=2.000000D+00 E=-3.500783D-01
MO Center= 9.9D-01, 2.2D-01, -6.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.231999 19 O px 438 0.216408 19 O px
160 -0.175919 6 C px 430 0.162488 19 O px
407 -0.156631 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.448415D-01
MO Center= 4.7D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.408263 9 N s 494 0.282337 21 O pz
498 0.256709 21 O pz 16 -0.225321 1 C py
465 0.211511 20 O pz 490 0.197962 21 O pz
101 -0.186051 4 C s 469 0.182541 20 O pz
461 0.151648 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361731D-01
MO Center= -4.5D-01, -3.1D-02, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.219270 24 O py 565 0.197900 24 O py
531 0.182094 23 O px 406 -0.172658 18 O py
535 0.170652 23 O px 410 -0.153367 18 O py
557 0.152617 24 O py
Vector 62 Occ=2.000000D+00 E=-3.282349D-01
MO Center= 3.9D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.285591 20 O px 492 -0.285003 21 O px
467 0.259385 20 O px 496 -0.257910 21 O px
459 0.196569 20 O px 488 -0.196105 21 O px
101 -0.167565 4 C s 208 0.158643 9 N s
16 -0.151248 1 C py
Vector 63 Occ=2.000000D+00 E=-3.202450D-01
MO Center= 9.0D-02, -6.7D-01, -2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.160536 5 C pz 434 -0.157459 19 O px
38 -0.154704 2 C pz 266 0.154303 11 N s
438 -0.151452 19 O px
Vector 64 Occ=2.000000D+00 E=-3.181296D-01
MO Center= 3.3D-01, 7.9D-01, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.240463 20 O py 468 0.214029 20 O py
494 -0.209762 21 O pz 266 -0.207858 11 N s
10 0.201367 1 C s 498 -0.197226 21 O pz
460 0.168836 20 O py 469 0.164041 20 O pz
208 0.156461 9 N s
Vector 65 Occ=2.000000D+00 E=-2.976645D-01
MO Center= 9.6D-02, 1.3D+00, 2.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.312639 9 N px 205 0.305859 9 N px
197 0.210592 9 N px 11 -0.166570 1 C px
Vector 66 Occ=2.000000D+00 E=-2.919673D-01
MO Center= 2.5D-02, -3.8D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.177473 1 C pz 319 0.169757 13 O pz
494 -0.165194 21 O pz 323 0.162820 13 O pz
498 -0.158081 21 O pz 13 0.151099 1 C pz
464 0.151818 20 O py
Vector 67 Occ=0.000000D+00 E=-1.327800D-01
MO Center= -8.6D-01, -5.1D-01, -1.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.295189 1 C py 101 0.221890 4 C s
294 -0.218967 12 N pz 290 -0.194070 12 N pz
129 -0.192036 5 C pz 266 -0.191846 11 N s
71 0.181964 3 C pz 537 0.176281 23 O pz
566 0.170506 24 O pz 133 -0.169656 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.251619D-01
MO Center= 7.2D-01, -1.0D-01, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.240091 14 N pz 13 -0.224280 1 C pz
16 -0.216707 1 C py 348 0.208808 14 N pz
101 -0.197262 4 C s 411 -0.187382 18 O pz
440 -0.174557 19 O pz 294 0.166888 12 N pz
351 0.166425 14 N py 210 -0.165551 9 N py
Vector 69 Occ=0.000000D+00 E=-6.574298D-02
MO Center= 4.9D-01, 1.6D+00, 9.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.463291 14 N s 263 0.404514 11 N px
259 0.341887 11 N px 160 -0.256188 6 C px
496 -0.246901 21 O px 467 -0.240267 20 O px
255 0.228956 11 N px 295 -0.226196 12 N s
492 -0.210545 21 O px 392 -0.206145 17 H s
Vector 70 Occ=0.000000D+00 E=-6.150193D-02
MO Center= 2.2D-01, -7.3D-01, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.389894 1 C py 17 -0.345473 1 C pz
100 -0.339179 4 C pz 208 -0.289801 9 N s
162 0.272596 6 C pz 160 -0.269085 6 C px
266 0.257159 11 N s 96 -0.236325 4 C pz
13 -0.235115 1 C pz 101 0.225373 4 C s
Vector 71 Occ=0.000000D+00 E=-5.535680D-02
MO Center= -5.7D-01, -8.1D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.487670 6 C pz 133 -0.464448 5 C pz
42 -0.342036 2 C pz 46 -0.309757 2 C pz
353 0.296404 14 N s 129 -0.267063 5 C pz
158 0.260548 6 C pz 38 -0.223602 2 C pz
294 0.215364 12 N pz 75 0.211138 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.068131D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.228118 8 H s 518 1.072447 22 H s
131 -0.880013 5 C px 101 -0.663885 4 C s
517 0.626990 22 H s 160 0.549270 6 C px
103 0.511385 4 C py 295 -0.511377 12 N s
44 -0.449978 2 C px 97 -0.422485 4 C s
Vector 73 Occ=0.000000D+00 E=-1.197594D-02
MO Center= -8.9D-01, 5.1D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.161608 10 C s 382 -2.146536 16 H s
178 -1.274357 7 H s 208 -1.263834 9 N s
233 1.090602 10 C s 73 -0.990826 3 C px
353 0.839088 14 N s 160 -0.834348 6 C px
44 0.811447 2 C px 392 -0.737209 17 H s
Vector 74 Occ=0.000000D+00 E= 2.397154D-03
MO Center= 6.2D-01, -2.0D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.591234 8 H s 131 -2.849269 5 C px
178 -2.608452 7 H s 73 -2.550101 3 C px
16 -2.291325 1 C py 101 -1.876192 4 C s
15 -1.695401 1 C px 237 -1.586846 10 C s
208 1.568157 9 N s 160 1.493682 6 C px
Vector 75 Occ=0.000000D+00 E= 6.017229D-03
MO Center= -2.3D+00, -1.8D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.956449 7 H s 73 2.741555 3 C px
72 -1.506620 3 C s 44 -1.383096 2 C px
15 1.373821 1 C px 101 -1.162948 4 C s
382 -1.140686 16 H s 353 1.064590 14 N s
131 1.006574 5 C px 74 0.952203 3 C py
Vector 76 Occ=0.000000D+00 E= 1.106047D-02
MO Center= 2.3D-01, 4.0D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.778986 10 C s 188 3.252170 8 H s
160 2.737564 6 C px 131 -2.647016 5 C px
353 -1.815797 14 N s 372 -1.518235 15 H s
392 -1.432936 17 H s 295 -1.376860 12 N s
103 -1.351809 4 C py 518 -1.342615 22 H s
Vector 77 Occ=0.000000D+00 E= 2.729731D-02
MO Center= 2.6D-01, 7.6D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.071803 16 H s 295 2.439541 12 N s
208 -2.081689 9 N s 17 2.050544 1 C pz
392 -1.857818 17 H s 46 -1.509461 2 C pz
160 -1.458293 6 C px 211 -1.387492 9 N pz
269 -1.345455 11 N pz 372 -1.204544 15 H s
Vector 78 Occ=0.000000D+00 E= 3.320307D-02
MO Center= -3.4D-01, 5.7D-01, -8.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.974682 2 C px 160 2.804359 6 C px
295 2.802776 12 N s 392 2.527427 17 H s
372 -1.957463 15 H s 353 -1.935632 14 N s
45 -1.924602 2 C py 178 1.582585 7 H s
188 -1.539581 8 H s 103 -1.055222 4 C py
Vector 79 Occ=0.000000D+00 E= 3.792177D-02
MO Center= -6.1D-01, -1.4D-01, -6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.328784 15 H s 16 1.853367 1 C py
162 1.837718 6 C pz 382 -1.566467 16 H s
133 -1.532506 5 C pz 101 1.517309 4 C s
295 -1.270878 12 N s 46 1.143670 2 C pz
208 -1.147361 9 N s 45 1.047602 2 C py
Vector 80 Occ=0.000000D+00 E= 5.027222D-02
MO Center= -4.0D-01, 1.1D-02, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.389060 10 C s 103 3.727839 4 C py
44 -3.258196 2 C px 101 -3.052018 4 C s
132 -2.891690 5 C py 16 -2.747018 1 C py
188 -2.254946 8 H s 15 2.192604 1 C px
518 2.077479 22 H s 372 -1.945303 15 H s
Vector 81 Occ=0.000000D+00 E= 5.614465D-02
MO Center= 3.7D-01, -2.4D+00, -9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.576711 6 C px 15 -2.823913 1 C px
132 2.648044 5 C py 518 2.439316 22 H s
103 2.381413 4 C py 372 2.335830 15 H s
44 2.276350 2 C px 392 -2.263024 17 H s
208 1.943404 9 N s 237 -1.848084 10 C s
Vector 82 Occ=0.000000D+00 E= 6.044156D-02
MO Center= 2.6D-01, -6.2D-01, -8.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.055646 6 C px 353 -3.289894 14 N s
188 -3.237559 8 H s 16 -2.846325 1 C py
208 2.848357 9 N s 237 2.811696 10 C s
392 -2.572613 17 H s 15 -2.528092 1 C px
178 -2.304196 7 H s 43 2.144275 2 C s
Vector 83 Occ=0.000000D+00 E= 6.756864D-02
MO Center= -8.6D-01, -1.1D+00, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.800184 1 C py 295 -3.750248 12 N s
237 -3.721741 10 C s 266 -3.342443 11 N s
101 3.148468 4 C s 44 -2.960270 2 C px
103 2.962960 4 C py 162 2.909954 6 C pz
46 2.676851 2 C pz 17 -2.488734 1 C pz
Vector 84 Occ=0.000000D+00 E= 7.112437D-02
MO Center= -1.0D-01, -8.0D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.677738 1 C py 295 -3.158331 12 N s
372 -1.959146 15 H s 103 1.936930 4 C py
353 1.941562 14 N s 46 1.838983 2 C pz
101 1.843165 4 C s 162 1.666739 6 C pz
208 -1.653217 9 N s 75 -1.542930 3 C pz
Vector 85 Occ=0.000000D+00 E= 7.437265D-02
MO Center= 1.1D-01, -1.3D+00, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.829518 5 C py 295 -3.057823 12 N s
188 2.986355 8 H s 266 -2.774885 11 N s
44 -2.568382 2 C px 16 2.519099 1 C py
101 2.409226 4 C s 392 2.354429 17 H s
382 -2.249424 16 H s 161 -2.184696 6 C py
Vector 86 Occ=0.000000D+00 E= 8.184426D-02
MO Center= -4.0D-02, 1.5D-01, -4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.389753 1 C py 160 -4.542218 6 C px
208 -3.188160 9 N s 101 2.919619 4 C s
73 -2.387389 3 C px 178 -2.309133 7 H s
382 2.257698 16 H s 132 2.151982 5 C py
103 1.990679 4 C py 43 -1.691514 2 C s
Vector 87 Occ=0.000000D+00 E= 8.753796D-02
MO Center= -9.7D-03, -1.1D+00, -8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.408916 10 C s 16 -5.009176 1 C py
101 -3.921850 4 C s 208 -3.373046 9 N s
104 2.660486 4 C pz 266 2.283451 11 N s
239 -2.006262 10 C py 17 1.826606 1 C pz
269 -1.702529 11 N pz 210 -1.626000 9 N py
Vector 88 Occ=0.000000D+00 E= 8.979605D-02
MO Center= -8.2D-01, -1.0D+00, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 4.494469 12 N s 353 -4.439880 14 N s
131 -3.785848 5 C px 160 3.515155 6 C px
237 -3.171598 10 C s 162 -3.115631 6 C pz
188 3.107133 8 H s 567 -3.084716 24 O s
208 2.719895 9 N s 102 2.553300 4 C px
Vector 89 Occ=0.000000D+00 E= 9.407204D-02
MO Center= 3.3D-01, -1.2D+00, -6.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.611134 1 C py 101 7.565094 4 C s
353 -7.265471 14 N s 266 -6.896895 11 N s
188 -6.437472 8 H s 103 6.214568 4 C py
208 -6.051808 9 N s 131 4.873761 5 C px
44 4.730734 2 C px 161 3.751224 6 C py
Vector 90 Occ=0.000000D+00 E= 9.833558D-02
MO Center= -5.8D-01, -1.7D-01, -8.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.221297 10 C s 15 -6.063279 1 C px
16 -5.759383 1 C py 73 -4.638991 3 C px
101 -4.609474 4 C s 178 -4.534158 7 H s
131 -4.300665 5 C px 160 4.099769 6 C px
74 -3.910215 3 C py 44 3.428643 2 C px
Vector 91 Occ=0.000000D+00 E= 1.032054D-01
MO Center= 1.6D-01, -1.3D+00, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.241809 5 C px 73 6.839551 3 C px
178 5.885542 7 H s 188 -5.397132 8 H s
160 -3.780163 6 C px 74 3.414954 3 C py
102 -3.292157 4 C px 15 3.234184 1 C px
16 3.032008 1 C py 208 -2.985067 9 N s
Vector 92 Occ=0.000000D+00 E= 1.071412D-01
MO Center= 2.7D-01, 9.6D-02, -7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.905132 18 O s 266 4.088086 11 N s
295 3.056814 12 N s 353 -3.047680 14 N s
237 -2.994279 10 C s 101 -2.842321 4 C s
354 -2.716585 14 N px 46 -2.480629 2 C pz
355 2.435448 14 N py 16 -2.249329 1 C py
Vector 93 Occ=0.000000D+00 E= 1.110064D-01
MO Center= -8.9D-01, -8.8D-02, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.469622 10 C s 16 5.627409 1 C py
101 5.162618 4 C s 266 -4.619719 11 N s
74 4.484753 3 C py 178 4.134295 7 H s
211 4.075848 9 N pz 73 3.739501 3 C px
295 3.698315 12 N s 103 -3.625931 4 C py
Vector 94 Occ=0.000000D+00 E= 1.152109D-01
MO Center= -5.6D-01, -7.3D-01, -4.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.578932 10 C s 131 -6.301423 5 C px
101 -5.905743 4 C s 160 5.718866 6 C px
178 5.229326 7 H s 188 5.142293 8 H s
208 -4.693341 9 N s 14 -4.331214 1 C s
295 -4.104158 12 N s 266 3.795598 11 N s
Vector 95 Occ=0.000000D+00 E= 1.168115D-01
MO Center= -2.4D-01, 3.1D-01, -4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 6.927903 10 C s 266 -4.155571 11 N s
268 3.957498 11 N py 382 -3.780224 16 H s
295 -3.417000 12 N s 499 -3.203915 21 O s
211 3.067121 9 N pz 45 2.881977 2 C py
17 2.858936 1 C pz 103 2.794514 4 C py
Vector 96 Occ=0.000000D+00 E= 1.229193D-01
MO Center= 4.2D-01, 5.8D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 5.070990 20 O s 353 5.022436 14 N s
268 4.883415 11 N py 237 -4.777192 10 C s
101 4.545421 4 C s 16 4.356825 1 C py
160 -4.072126 6 C px 15 3.548092 1 C px
499 -3.493810 21 O s 266 -3.025577 11 N s
Vector 97 Occ=0.000000D+00 E= 1.301947D-01
MO Center= -3.6D-01, 9.5D-01, -7.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.232679 9 N s 17 -7.848824 1 C pz
16 -6.651168 1 C py 46 6.192883 2 C pz
266 -5.507894 11 N s 162 5.391928 6 C pz
382 -4.856411 16 H s 75 -4.404519 3 C pz
101 -4.420689 4 C s 372 4.208039 15 H s
Vector 98 Occ=0.000000D+00 E= 1.341533D-01
MO Center= 1.3D-01, 5.1D-01, -6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.238320 1 C py 101 16.504896 4 C s
237 -9.605607 10 C s 160 -8.144439 6 C px
208 -7.973842 9 N s 266 -7.010953 11 N s
132 6.658833 5 C py 159 -4.879558 6 C s
14 4.557532 1 C s 43 -4.549608 2 C s
Vector 99 Occ=0.000000D+00 E= 1.355977D-01
MO Center= -1.1D+00, -5.5D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.071442 2 C px 567 -5.814854 24 O s
15 -5.320009 1 C px 73 -5.143152 3 C px
103 -5.050420 4 C py 45 -4.820438 2 C py
132 4.633413 5 C py 538 4.548535 23 O s
237 4.511235 10 C s 101 4.469538 4 C s
Vector 100 Occ=0.000000D+00 E= 1.368372D-01
MO Center= -2.1D-01, 6.4D-01, -1.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.481586 11 N s 101 -11.107652 4 C s
16 -11.010443 1 C py 208 -7.908285 9 N s
382 5.538223 16 H s 44 -4.931364 2 C px
162 4.909475 6 C pz 237 4.544444 10 C s
269 -4.535154 11 N pz 211 -4.272182 9 N pz
Vector 101 Occ=0.000000D+00 E= 1.469691D-01
MO Center= -5.8D-01, 8.0D-01, -3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.531122 1 C py 160 -10.693988 6 C px
208 -10.581376 9 N s 101 8.759681 4 C s
353 8.673345 14 N s 237 -7.525908 10 C s
15 7.202866 1 C px 74 4.963279 3 C py
43 -4.631538 2 C s 131 4.151809 5 C px
Vector 102 Occ=0.000000D+00 E= 1.489109D-01
MO Center= -3.5D-01, -3.6D-01, -6.0D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.207485 1 C py 101 10.255800 4 C s
44 9.386321 2 C px 15 -8.353789 1 C px
237 -7.209462 10 C s 132 7.160590 5 C py
266 -6.276244 11 N s 102 5.975147 4 C px
160 5.979890 6 C px 159 -5.363338 6 C s
Vector 103 Occ=0.000000D+00 E= 1.553982D-01
MO Center= -5.3D-02, -1.7D-01, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.864568 14 N s 160 -6.739139 6 C px
268 5.277398 11 N py 470 5.295756 20 O s
499 -5.143015 21 O s 266 5.027407 11 N s
103 4.958182 4 C py 208 -4.753085 9 N s
131 4.635284 5 C px 44 -3.835238 2 C px
Vector 104 Occ=0.000000D+00 E= 1.557051D-01
MO Center= 2.7D-01, 5.5D-02, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.938725 9 N s 266 -7.283713 11 N s
237 6.920485 10 C s 44 -6.403973 2 C px
353 -5.832050 14 N s 295 -4.511258 12 N s
567 4.342086 24 O s 15 4.218137 1 C px
269 3.606808 11 N pz 73 3.433031 3 C px
Vector 105 Occ=0.000000D+00 E= 1.578996D-01
MO Center= 2.3D-01, 5.9D-01, -8.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 7.041885 2 C py 16 -6.815655 1 C py
101 -5.563781 4 C s 74 -5.498216 3 C py
441 -5.335398 19 O s 392 -4.659969 17 H s
43 4.401164 2 C s 132 -4.043992 5 C py
239 3.906451 10 C py 266 3.843604 11 N s
Vector 106 Occ=0.000000D+00 E= 1.663025D-01
MO Center= -2.6D-01, 2.2D-01, -3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.500787 1 C py 101 14.320127 4 C s
295 -10.049460 12 N s 266 -9.614851 11 N s
74 8.307545 3 C py 132 7.927572 5 C py
160 -6.033591 6 C px 103 -5.300819 4 C py
237 -5.315116 10 C s 441 -5.072136 19 O s
Vector 107 Occ=0.000000D+00 E= 1.719601D-01
MO Center= 7.7D-01, 3.3D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.954626 18 O s 46 -5.760023 2 C pz
538 -4.779087 23 O s 266 4.622844 11 N s
208 -4.480930 9 N s 355 4.273837 14 N py
441 -4.082455 19 O s 237 -3.864955 10 C s
354 -3.512234 14 N px 356 -3.453334 14 N pz
Vector 108 Occ=0.000000D+00 E= 1.776004D-01
MO Center= -7.3D-01, -8.5D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.555962 6 C px 208 11.512256 9 N s
353 -10.069534 14 N s 266 -9.161471 11 N s
17 -6.313044 1 C pz 211 4.886616 9 N pz
15 -4.747095 1 C px 268 3.858000 11 N py
412 3.855178 18 O s 45 -3.748839 2 C py
Vector 109 Occ=0.000000D+00 E= 1.811811D-01
MO Center= -5.2D-01, -9.7D-01, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 22.035677 12 N s 44 14.572056 2 C px
45 -10.101613 2 C py 46 -8.835054 2 C pz
74 7.572820 3 C py 103 -7.221431 4 C py
17 7.143474 1 C pz 162 -5.918801 6 C pz
159 -5.635510 6 C s 538 -5.499170 23 O s
Vector 110 Occ=0.000000D+00 E= 1.821862D-01
MO Center= -1.5D-01, -9.8D-01, -8.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 14.804820 12 N s 266 -14.373369 11 N s
16 11.398375 1 C py 101 10.570666 4 C s
44 9.778527 2 C px 103 8.300936 4 C py
237 -8.011847 10 C s 131 5.361902 5 C px
159 -5.054051 6 C s 208 4.781596 9 N s
Vector 111 Occ=0.000000D+00 E= 1.852203D-01
MO Center= -2.7D-01, -7.3D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.482799 1 C py 208 -10.710474 9 N s
17 10.480183 1 C pz 15 8.896222 1 C px
101 8.649041 4 C s 160 -8.580437 6 C px
46 -6.911849 2 C pz 44 -5.824076 2 C px
162 -5.769360 6 C pz 355 -5.070729 14 N py
Vector 112 Occ=0.000000D+00 E= 1.863597D-01
MO Center= -2.2D-01, -5.8D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.899436 14 N s 160 -10.918196 6 C px
162 8.075772 6 C pz 161 -6.272351 6 C py
132 5.144737 5 C py 441 -4.975185 19 O s
17 -4.617603 1 C pz 43 -4.623520 2 C s
74 4.464985 3 C py 295 -4.229637 12 N s
Vector 113 Occ=0.000000D+00 E= 1.964596D-01
MO Center= -1.3D-01, 6.1D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.132444 10 C s 266 13.261413 11 N s
101 -12.017374 4 C s 160 11.872910 6 C px
353 -11.511587 14 N s 16 -11.401398 1 C py
208 -11.118119 9 N s 162 -8.154977 6 C pz
132 -6.270715 5 C py 17 5.996709 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.086089D-01
MO Center= 7.0D-01, -3.0D-01, -1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.925120 1 C py 101 19.157036 4 C s
353 -16.916717 14 N s 266 -12.633602 11 N s
237 -10.880479 10 C s 132 8.463086 5 C py
72 8.052086 3 C s 295 -7.790175 12 N s
14 7.357288 1 C s 268 7.342174 11 N py
Vector 115 Occ=0.000000D+00 E= 2.098631D-01
MO Center= 2.6D-01, -2.7D-02, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.195459 1 C py 101 6.325324 4 C s
208 -6.035384 9 N s 160 -5.473030 6 C px
15 4.117709 1 C px 74 4.035739 3 C py
237 -3.951702 10 C s 355 -3.571960 14 N py
132 3.160617 5 C py 382 -3.163017 16 H s
Vector 116 Occ=0.000000D+00 E= 2.143225D-01
MO Center= -5.6D-02, -1.8D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.801863 1 C pz 16 -7.470365 1 C py
101 -6.362751 4 C s 295 -6.226319 12 N s
46 -5.927098 2 C pz 266 5.813189 11 N s
162 -5.432781 6 C pz 353 5.015933 14 N s
44 -4.698996 2 C px 160 -3.834871 6 C px
Vector 117 Occ=0.000000D+00 E= 2.188710D-01
MO Center= 2.5D-01, -6.6D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.887763 2 C px 295 10.493750 12 N s
15 -7.178349 1 C px 16 6.430584 1 C py
45 -5.952159 2 C py 159 -5.355998 6 C s
188 -5.037678 8 H s 131 4.944974 5 C px
567 -4.892599 24 O s 160 4.735305 6 C px
Vector 118 Occ=0.000000D+00 E= 2.243956D-01
MO Center= -2.7D-02, -4.1D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.987025 1 C py 101 12.331361 4 C s
44 8.652030 2 C px 266 -7.879234 11 N s
74 7.177337 3 C py 353 7.032476 14 N s
237 -5.931010 10 C s 159 -5.832294 6 C s
162 5.162622 6 C pz 208 -4.859351 9 N s
Vector 119 Occ=0.000000D+00 E= 2.275180D-01
MO Center= 4.3D-03, -1.6D-01, -1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.407540 1 C pz 46 -7.345121 2 C pz
266 7.001651 11 N s 16 -6.302400 1 C py
15 6.153409 1 C px 160 -4.886907 6 C px
101 -4.554782 4 C s 73 -4.436745 3 C px
178 -4.401767 7 H s 538 -4.383732 23 O s
Vector 120 Occ=0.000000D+00 E= 2.313807D-01
MO Center= -3.8D-01, 5.0D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.710099 14 N s 237 8.627373 10 C s
160 -8.201733 6 C px 16 -5.621178 1 C py
17 -5.159771 1 C pz 161 -5.090806 6 C py
470 -5.040415 20 O s 162 4.610273 6 C pz
268 -4.509676 11 N py 295 4.481609 12 N s
Vector 121 Occ=0.000000D+00 E= 2.392908D-01
MO Center= -2.1D-01, -1.5D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.117466 6 C px 15 -9.230462 1 C px
16 -9.046613 1 C py 353 -9.005625 14 N s
101 -6.937484 4 C s 131 -6.450220 5 C px
43 5.675246 2 C s 161 4.476182 6 C py
44 4.073864 2 C px 295 -3.489483 12 N s
Vector 122 Occ=0.000000D+00 E= 2.428731D-01
MO Center= -6.3D-01, -1.1D+00, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.206110 1 C py 237 -11.945566 10 C s
101 10.409349 4 C s 45 9.743845 2 C py
103 8.804196 4 C py 132 6.407247 5 C py
208 -6.066986 9 N s 297 -5.793799 12 N py
74 -4.560483 3 C py 162 4.180377 6 C pz
Vector 123 Occ=0.000000D+00 E= 2.496500D-01
MO Center= -7.0D-01, 2.3D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.720515 2 C px 16 11.317500 1 C py
101 11.122987 4 C s 15 -10.006381 1 C px
237 -9.137222 10 C s 73 -7.017740 3 C px
132 5.852767 5 C py 266 -5.674808 11 N s
17 -5.130202 1 C pz 162 4.862954 6 C pz
Vector 124 Occ=0.000000D+00 E= 2.518129D-01
MO Center= -6.7D-01, -3.2D-02, -1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.617283 1 C pz 237 9.464770 10 C s
162 -8.185932 6 C pz 297 -7.467733 12 N py
16 -7.356289 1 C py 295 -6.824954 12 N s
538 6.854634 23 O s 101 -6.535553 4 C s
160 5.874587 6 C px 74 -5.221944 3 C py
Vector 125 Occ=0.000000D+00 E= 2.582177D-01
MO Center= 3.3D-01, -7.6D-01, -7.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.689125 11 N s 132 -9.751468 5 C py
101 -9.386052 4 C s 16 -9.272802 1 C py
237 -8.890760 10 C s 17 -6.587111 1 C pz
43 6.374659 2 C s 74 -5.405518 3 C py
159 5.416104 6 C s 161 5.046673 6 C py
Vector 126 Occ=0.000000D+00 E= 2.601631D-01
MO Center= 6.4D-02, -2.5D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.305408 1 C py 101 25.009840 4 C s
208 -21.040987 9 N s 17 14.473495 1 C pz
160 -12.600779 6 C px 15 10.810061 1 C px
74 10.795039 3 C py 237 -10.670661 10 C s
131 10.469784 5 C px 46 -10.156162 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.621457D-01
MO Center= -2.2D-01, -7.9D-01, 6.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.083902 1 C py 101 11.728805 4 C s
295 -9.077930 12 N s 266 -8.822063 11 N s
237 -7.323155 10 C s 132 6.343166 5 C py
45 6.188940 2 C py 15 -6.120308 1 C px
102 4.806680 4 C px 103 4.772319 4 C py
Vector 128 Occ=0.000000D+00 E= 2.693610D-01
MO Center= -2.0D-01, 3.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 16.096583 10 C s 208 -10.249134 9 N s
266 8.362776 11 N s 295 6.965451 12 N s
15 -6.441278 1 C px 44 6.452713 2 C px
233 5.533997 10 C s 161 -4.201351 6 C py
101 -4.056383 4 C s 160 3.988358 6 C px
Vector 129 Occ=0.000000D+00 E= 2.768693D-01
MO Center= -3.3D-01, 1.4D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 17.969977 1 C pz 46 -13.838950 2 C pz
162 -11.627904 6 C pz 295 10.321722 12 N s
353 -8.428297 14 N s 16 7.657562 1 C py
237 -7.483532 10 C s 266 -7.417766 11 N s
101 7.229254 4 C s 15 6.673914 1 C px
Vector 130 Occ=0.000000D+00 E= 2.798024D-01
MO Center= 1.1D-01, -8.8D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.923165 9 N s 44 -5.701429 2 C px
16 -4.641065 1 C py 297 4.606110 12 N py
499 4.419206 21 O s 104 4.178541 4 C pz
15 4.132043 1 C px 295 -4.111898 12 N s
103 -3.987466 4 C py 266 -3.971384 11 N s
Vector 131 Occ=0.000000D+00 E= 2.872314D-01
MO Center= 1.2D-03, 3.3D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.209072 9 N s 353 14.975435 14 N s
15 -14.835971 1 C px 16 -14.623984 1 C py
101 -12.803230 4 C s 161 -10.459860 6 C py
131 -7.955144 5 C px 160 7.294383 6 C px
355 6.882010 14 N py 233 -6.771277 10 C s
Vector 132 Occ=0.000000D+00 E= 2.901997D-01
MO Center= 2.1D-01, -6.0D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.688806 6 C py 208 -7.786709 9 N s
355 -7.717944 14 N py 353 -7.330221 14 N s
14 6.919758 1 C s 73 -6.884712 3 C px
441 6.753888 19 O s 72 6.420703 3 C s
16 6.125611 1 C py 101 6.108633 4 C s
Vector 133 Occ=0.000000D+00 E= 2.928576D-01
MO Center= 5.4D-01, -8.6D-02, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.991937 14 N s 16 7.162405 1 C py
208 -6.115391 9 N s 155 -5.326776 6 C s
101 4.873918 4 C s 354 -4.554815 14 N px
15 -4.200575 1 C px 159 -4.086627 6 C s
238 3.748963 10 C px 73 -3.447806 3 C px
Vector 134 Occ=0.000000D+00 E= 2.949465D-01
MO Center= -2.4D-01, -1.6D+00, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.554033 5 C px 73 11.672153 3 C px
102 -8.870335 4 C px 160 -8.699947 6 C px
266 8.543238 11 N s 188 -7.776226 8 H s
208 -7.557712 9 N s 15 6.871887 1 C px
44 -6.188054 2 C px 103 5.237725 4 C py
Vector 135 Occ=0.000000D+00 E= 2.985020D-01
MO Center= -1.1D+00, -6.9D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.822145 1 C py 101 15.522151 4 C s
208 -13.499222 9 N s 15 13.250249 1 C px
295 12.252961 12 N s 160 -10.569206 6 C px
43 -9.070646 2 C s 266 -7.082676 11 N s
74 6.740340 3 C py 237 -6.101322 10 C s
Vector 136 Occ=0.000000D+00 E= 3.019439D-01
MO Center= 3.8D-01, -5.2D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -5.912615 1 C px 353 5.928815 14 N s
44 5.299057 2 C px 160 5.208392 6 C px
355 -4.763799 14 N py 46 -4.079329 2 C pz
412 -4.034394 18 O s 298 4.004701 12 N pz
210 3.870078 9 N py 354 -3.684201 14 N px
Vector 137 Occ=0.000000D+00 E= 3.125346D-01
MO Center= 9.0D-01, 4.8D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.249178 11 N s 353 -7.540590 14 N s
101 -5.176714 4 C s 208 -4.911842 9 N s
237 4.388752 10 C s 269 -3.778810 11 N pz
412 3.401299 18 O s 267 -3.342620 11 N px
16 -3.295465 1 C py 209 3.054834 9 N px
Vector 138 Occ=0.000000D+00 E= 3.141538D-01
MO Center= -1.3D-01, 1.2D-01, 9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.298415 9 N s 266 -15.425312 11 N s
16 -15.039046 1 C py 160 8.121090 6 C px
45 6.942065 2 C py 101 -6.917896 4 C s
15 -6.658602 1 C px 353 -6.497808 14 N s
268 6.254283 11 N py 161 6.124156 6 C py
Vector 139 Occ=0.000000D+00 E= 3.151566D-01
MO Center= -7.6D-01, 4.3D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.480183 12 N s 16 8.612575 1 C py
296 8.493709 12 N px 237 -8.205685 10 C s
15 7.685471 1 C px 160 -7.680801 6 C px
43 -7.365826 2 C s 208 7.170353 9 N s
101 6.513844 4 C s 39 -5.904770 2 C s
Vector 140 Occ=0.000000D+00 E= 3.178628D-01
MO Center= 3.2D-01, -3.7D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.455334 11 N s 208 -9.102777 9 N s
295 -8.703342 12 N s 101 -8.439361 4 C s
210 -7.867838 9 N py 16 -6.610465 1 C py
324 6.414941 13 O s 354 5.975098 14 N px
45 5.843373 2 C py 74 -5.301670 3 C py
Vector 141 Occ=0.000000D+00 E= 3.229543D-01
MO Center= 2.6D-01, 5.2D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 20.660870 11 N s 208 -20.157050 9 N s
211 -9.249781 9 N pz 17 9.044760 1 C pz
269 -8.736675 11 N pz 44 -7.275904 2 C px
237 -6.592294 10 C s 15 6.472526 1 C px
162 -6.406900 6 C pz 295 -4.931476 12 N s
Vector 142 Occ=0.000000D+00 E= 3.254095D-01
MO Center= 3.8D-01, 5.4D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.199550 11 N s 208 -13.932856 9 N s
161 -11.581463 6 C py 101 -10.775355 4 C s
211 -10.736024 9 N pz 268 -9.549132 11 N py
103 -7.441118 4 C py 15 -6.975776 1 C px
269 -6.448813 11 N pz 14 -5.724219 1 C s
Vector 143 Occ=0.000000D+00 E= 3.315074D-01
MO Center= 9.6D-02, 1.4D+00, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.622087 11 N s 237 -9.666558 10 C s
295 7.330202 12 N s 211 -5.549145 9 N pz
160 4.585908 6 C px 131 -4.420977 5 C px
44 4.162948 2 C px 240 -4.172064 10 C pz
101 -3.956062 4 C s 353 3.971378 14 N s
Vector 144 Occ=0.000000D+00 E= 3.361142D-01
MO Center= -5.1D-01, 1.4D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.598235 9 N py 237 -12.381036 10 C s
101 9.735498 4 C s 353 9.187209 14 N s
266 -9.055826 11 N s 160 -8.231873 6 C px
45 8.094907 2 C py 10 7.785974 1 C s
208 -7.479442 9 N s 73 -6.433811 3 C px
Vector 145 Occ=0.000000D+00 E= 3.402016D-01
MO Center= -4.8D-01, -7.9D-01, -3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.583022 3 C py 15 5.456403 1 C px
160 -4.835066 6 C px 295 -4.631786 12 N s
162 -4.510915 6 C pz 355 -4.485114 14 N py
353 -4.441200 14 N s 441 4.395362 19 O s
17 4.271549 1 C pz 131 3.919966 5 C px
Vector 146 Occ=0.000000D+00 E= 3.470256D-01
MO Center= 8.2D-01, -2.5D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 37.703007 11 N s 101 -26.014460 4 C s
16 -23.645738 1 C py 160 15.671228 6 C px
211 -10.311978 9 N pz 14 -9.537305 1 C s
43 8.171141 2 C s 441 -8.040535 19 O s
132 -7.482740 5 C py 208 -7.518458 9 N s
Vector 147 Occ=0.000000D+00 E= 3.491655D-01
MO Center= -2.7D-01, -2.3D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.321154 1 C py 101 23.373525 4 C s
266 -20.259034 11 N s 237 -15.137701 10 C s
44 9.691057 2 C px 159 -9.604348 6 C s
353 8.241450 14 N s 15 -8.098161 1 C px
103 7.393023 4 C py 132 6.879103 5 C py
Vector 148 Occ=0.000000D+00 E= 3.553130D-01
MO Center= 7.2D-01, -3.5D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.640691 6 C px 16 -14.508756 1 C py
208 9.237507 9 N s 101 -7.919583 4 C s
43 6.367499 2 C s 353 -6.311454 14 N s
103 -5.536399 4 C py 131 -5.433640 5 C px
324 -5.390860 13 O s 355 5.211652 14 N py
Vector 149 Occ=0.000000D+00 E= 3.607114D-01
MO Center= -1.1D+00, -3.9D-02, -8.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.752500 2 C px 266 14.677150 11 N s
16 12.504765 1 C py 45 -11.753140 2 C py
15 -10.498713 1 C px 353 10.171505 14 N s
208 -9.605814 9 N s 159 -9.356333 6 C s
74 7.239271 3 C py 161 -6.214354 6 C py
Vector 150 Occ=0.000000D+00 E= 3.630695D-01
MO Center= 3.8D-01, 7.3D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.182520 11 N s 208 -19.874979 9 N s
211 -13.913443 9 N pz 295 10.263043 12 N s
101 -9.481517 4 C s 268 -9.079189 11 N py
45 -8.413172 2 C py 353 7.938603 14 N s
14 -7.187294 1 C s 160 -6.801654 6 C px
Vector 151 Occ=0.000000D+00 E= 3.684135D-01
MO Center= 2.2D-01, 2.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.897285 1 C py 101 12.939856 4 C s
237 -11.883728 10 C s 208 -11.407357 9 N s
160 -9.381432 6 C px 353 6.906629 14 N s
45 6.831841 2 C py 412 -5.845304 18 O s
355 -5.403601 14 N py 103 5.134163 4 C py
Vector 152 Occ=0.000000D+00 E= 3.713653D-01
MO Center= -1.5D-01, 2.9D-01, -2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.443472 4 C py 266 -12.553966 11 N s
16 11.965305 1 C py 297 -11.676648 12 N py
161 10.400017 6 C py 538 9.829740 23 O s
295 -9.543632 12 N s 101 8.119165 4 C s
45 6.482381 2 C py 74 -6.253185 3 C py
Vector 153 Occ=0.000000D+00 E= 3.785931D-01
MO Center= -2.4D-01, -4.6D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.265379 1 C py 295 -12.789498 12 N s
103 12.464701 4 C py 45 11.789816 2 C py
101 11.391460 4 C s 208 -9.707221 9 N s
355 -6.733800 14 N py 268 6.590638 11 N py
74 -6.521898 3 C py 441 6.493146 19 O s
Vector 154 Occ=0.000000D+00 E= 3.833742D-01
MO Center= 1.1D-01, 8.5D-01, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 35.988386 1 C py 101 35.609764 4 C s
266 -30.440304 11 N s 208 -25.500950 9 N s
103 13.228093 4 C py 237 -13.278585 10 C s
14 12.070987 1 C s 72 11.790307 3 C s
45 11.568395 2 C py 44 10.697432 2 C px
Vector 155 Occ=0.000000D+00 E= 3.893094D-01
MO Center= 5.6D-02, 7.3D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 47.074667 11 N s 101 -35.713173 4 C s
16 -31.098190 1 C py 208 -17.353055 9 N s
211 -17.421663 9 N pz 237 17.240740 10 C s
132 -13.831571 5 C py 44 -12.951151 2 C px
14 -12.050828 1 C s 74 -11.967370 3 C py
Vector 156 Occ=0.000000D+00 E= 3.948772D-01
MO Center= -6.7D-01, 8.8D-02, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.650909 12 N s 16 23.732538 1 C py
101 21.281347 4 C s 160 -19.491396 6 C px
353 12.813544 14 N s 43 -12.634741 2 C s
15 11.844732 1 C px 208 -11.350767 9 N s
567 -11.113372 24 O s 412 -9.365873 18 O s
Vector 157 Occ=0.000000D+00 E= 4.002244D-01
MO Center= 3.6D-01, 4.9D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.620602 1 C py 208 -22.643889 9 N s
101 15.555823 4 C s 353 -13.617080 14 N s
160 -10.737326 6 C px 470 -9.819307 20 O s
15 8.920183 1 C px 17 8.774360 1 C pz
132 8.147685 5 C py 74 7.890467 3 C py
Vector 158 Occ=0.000000D+00 E= 4.115896D-01
MO Center= 8.0D-01, 7.6D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.387120 9 N s 353 -26.569377 14 N s
16 -17.088898 1 C py 160 13.517539 6 C px
295 12.684121 12 N s 266 -11.985900 11 N s
101 -11.410036 4 C s 441 11.231102 19 O s
267 9.911476 11 N px 412 9.095885 18 O s
Vector 159 Occ=0.000000D+00 E= 4.138972D-01
MO Center= -8.3D-01, 6.8D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.593607 12 N s 44 19.495645 2 C px
15 -15.730417 1 C px 237 12.567972 10 C s
296 -11.825861 12 N px 160 10.785017 6 C px
567 -10.519892 24 O s 45 -10.432057 2 C py
470 -8.418098 20 O s 266 8.031081 11 N s
Vector 160 Occ=0.000000D+00 E= 4.176133D-01
MO Center= 7.6D-01, 2.0D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 26.143932 14 N s 208 21.585565 9 N s
16 -14.296406 1 C py 266 -11.696921 11 N s
237 10.602926 10 C s 412 -10.371400 18 O s
295 9.899568 12 N s 101 -9.624366 4 C s
441 -8.671838 19 O s 269 8.571169 11 N pz
Vector 161 Occ=0.000000D+00 E= 4.276115D-01
MO Center= -4.4D-01, 2.7D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.591056 11 N s 101 -15.513920 4 C s
16 -14.420025 1 C py 211 -13.161863 9 N pz
295 13.059416 12 N s 160 12.303892 6 C px
567 -9.959879 24 O s 353 -9.658058 14 N s
210 9.568928 9 N py 17 8.898098 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.375432D-01
MO Center= -4.4D-01, -3.6D-03, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.471075 11 N s 160 -11.860841 6 C px
15 9.685910 1 C px 44 -8.961009 2 C px
237 -7.545051 10 C s 17 -6.954431 1 C pz
162 6.935925 6 C pz 208 -5.782563 9 N s
353 5.678115 14 N s 68 5.430688 3 C s
Vector 163 Occ=0.000000D+00 E= 4.441629D-01
MO Center= 1.1D-02, -9.4D-02, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.560204 1 C py 101 12.249723 4 C s
470 -11.598886 20 O s 160 -10.439773 6 C px
15 7.872450 1 C px 74 7.661573 3 C py
499 7.520335 21 O s 266 -6.884834 11 N s
39 -6.737866 2 C s 155 -6.706500 6 C s
Vector 164 Occ=0.000000D+00 E= 4.488534D-01
MO Center= -3.0D-02, -1.1D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.523096 11 N s 101 -15.676310 4 C s
470 -14.050861 20 O s 44 -13.323507 2 C px
74 -10.731483 3 C py 16 -10.122749 1 C py
46 8.509881 2 C pz 17 -8.204883 1 C pz
132 -8.035214 5 C py 160 -7.089712 6 C px
Vector 165 Occ=0.000000D+00 E= 4.578435D-01
MO Center= 4.0D-02, -5.1D-01, 1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.084112 1 C py 101 13.254540 4 C s
208 -11.322412 9 N s 441 11.182015 19 O s
355 -5.964534 14 N py 210 5.812041 9 N py
324 -5.668873 13 O s 412 -5.133146 18 O s
72 4.834796 3 C s 353 -4.791910 14 N s
Vector 166 Occ=0.000000D+00 E= 4.660388D-01
MO Center= -2.4D-01, -6.7D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.996991 12 N s 266 13.270068 11 N s
237 -10.333244 10 C s 538 -9.730886 23 O s
499 -9.288522 21 O s 353 8.908341 14 N s
68 -7.807174 3 C s 10 -7.732010 1 C s
44 7.634603 2 C px 441 -7.595259 19 O s
Vector 167 Occ=0.000000D+00 E= 4.672593D-01
MO Center= -1.0D+00, -4.8D-02, 9.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 14.020648 23 O s 208 -11.310496 9 N s
295 -9.713601 12 N s 567 -9.439967 24 O s
297 -7.785876 12 N py 160 -7.190148 6 C px
268 7.115546 11 N py 45 7.040916 2 C py
298 -7.003591 12 N pz 499 -6.816353 21 O s
Vector 168 Occ=0.000000D+00 E= 4.763276D-01
MO Center= 2.5D-01, 3.1D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.974149 9 N py 353 12.815273 14 N s
441 -12.743188 19 O s 295 -12.217157 12 N s
538 11.323721 23 O s 266 -9.932245 11 N s
160 -9.355422 6 C px 101 6.531892 4 C s
211 -6.429944 9 N pz 126 -6.292127 5 C s
Vector 169 Occ=0.000000D+00 E= 4.785888D-01
MO Center= -1.8D-03, -2.3D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.044236 19 O s 412 -10.989517 18 O s
266 10.161962 11 N s 567 -10.015379 24 O s
208 -8.848763 9 N s 268 -8.856838 11 N py
470 -8.780754 20 O s 68 -8.576200 3 C s
295 8.558168 12 N s 44 8.188073 2 C px
Vector 170 Occ=0.000000D+00 E= 4.831893D-01
MO Center= -3.0D-02, -6.0D-01, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.817912 11 N s 412 -13.687964 18 O s
160 -13.305776 6 C px 567 13.266694 24 O s
353 12.734493 14 N s 101 -12.635754 4 C s
44 -11.158028 2 C px 15 10.788948 1 C px
538 -10.718759 23 O s 208 -10.039203 9 N s
Vector 171 Occ=0.000000D+00 E= 4.953933D-01
MO Center= -6.6D-01, 6.7D-02, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.625761 1 C py 266 -20.713926 11 N s
101 19.707454 4 C s 499 14.471741 21 O s
567 11.581545 24 O s 268 -10.810714 11 N py
538 -10.595272 23 O s 470 -9.316610 20 O s
210 9.091970 9 N py 237 -8.423261 10 C s
Vector 172 Occ=0.000000D+00 E= 5.004450D-01
MO Center= -9.5D-02, 8.0D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 13.850887 21 O s 470 -10.716334 20 O s
16 10.210615 1 C py 101 9.706352 4 C s
567 -9.665662 24 O s 266 -9.366336 11 N s
237 -8.888095 10 C s 10 -7.045774 1 C s
538 6.451584 23 O s 44 5.700630 2 C px
center of mass
--------------
x = -0.06511204 y = -0.02946792 z = 0.03057945
moments of inertia (a.u.)
------------------
4076.725698599750 -145.060316596924 576.802870028664
-145.060316596924 3683.809532082479 -532.736024140450
576.802870028664 -532.736024140450 6145.528141405234
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.194720 4.966564 4.966564 -10.127847
1 0 1 0 -2.194404 1.676524 1.676524 -5.547452
1 0 0 1 -1.566677 -0.299873 -0.299873 -0.966931
2 2 0 0 -88.906528 -773.708351 -773.708351 1458.510175
2 1 1 0 -5.019451 -35.131177 -35.131177 65.242904
2 1 0 1 0.929979 145.321440 145.321440 -289.712900
2 0 2 0 -67.710706 -900.450466 -900.450466 1733.190226
2 0 1 1 -3.755236 -129.681781 -129.681781 255.608325
2 0 0 2 -79.431474 -248.379876 -248.379876 417.328278
Line search:
step= 1.00 grad=-8.4D-06 hess= 7.8D-06 energy= -1015.931789 mode=accept
new step= 1.00 predicted energy= -1015.931789
--------
Step 38
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.06971002 0.06610464 -0.17541052
2 C 6.0000 -1.27356701 -0.59222605 0.12347960
3 C 6.0000 -1.41582076 -1.96533919 0.05609308
4 C 6.0000 -0.32084921 -2.75332123 -0.28391394
5 C 6.0000 0.89164793 -2.14618148 -0.59037503
6 C 6.0000 0.98622627 -0.76628787 -0.55765936
7 H 1.0000 -2.36879932 -2.42000510 0.27472008
8 H 1.0000 1.76421950 -2.72512630 -0.85684463
9 N 7.0000 0.09444520 1.46801163 -0.10552131
10 C 6.0000 -0.40323547 2.39228778 -1.11744219
11 N 7.0000 0.47282803 1.99127247 1.12015803
12 N 7.0000 -2.48405922 0.16422553 0.52780044
13 O 8.0000 -0.50313507 -4.09435401 -0.30240578
14 N 7.0000 2.28971545 -0.19583709 -0.96394176
15 H 1.0000 -1.33780069 2.85627518 -0.80415884
16 H 1.0000 -0.55635811 1.81959469 -2.02747407
17 H 1.0000 0.34040088 3.16097564 -1.30613230
18 O 8.0000 3.28899351 -0.79428526 -0.59677652
19 O 8.0000 2.27409359 0.80345262 -1.66600968
20 O 8.0000 0.82009915 1.18650788 1.97639983
21 O 8.0000 0.45045398 3.20550815 1.22108560
22 H 1.0000 0.31438251 -4.54939834 -0.52823449
23 O 8.0000 -2.33059625 1.20837474 1.14085399
24 O 8.0000 -3.56167487 -0.32543269 0.22164617
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.1191313723
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.1278471789 -5.5474517345 -0.9669311687
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931788628913
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.131733 0.124920 -0.331478 0.000312 0.000535 0.000153
2 C -2.406693 -1.119145 0.233343 -0.000248 -0.000258 0.000043
3 C -2.675513 -3.713953 0.106001 0.000196 -0.000216 0.000115
4 C -0.606317 -5.203023 -0.536520 -0.000064 0.000044 -0.000421
5 C 1.684970 -4.055695 -1.115647 -0.000276 0.000010 0.000101
6 C 1.863697 -1.448074 -1.053823 0.000194 -0.000214 0.000109
7 H -4.476382 -4.573147 0.519146 0.000058 0.000096 0.000021
8 H 3.333891 -5.149742 -1.619202 -0.000062 0.000054 -0.000062
9 N 0.178476 2.774140 -0.199406 0.000041 -0.000333 -0.000175
10 C -0.762005 4.520768 -2.111660 0.000520 0.000008 0.000377
11 N 0.893515 3.762959 2.116792 -0.000070 0.000367 0.000098
12 N -4.694191 0.310341 0.997398 -0.000407 -0.000466 -0.000407
13 O -0.950787 -7.737207 -0.571464 0.000294 -0.000158 0.000146
14 N 4.326935 -0.370078 -1.821586 0.000216 -0.000440 0.000174
15 H -2.528077 5.397577 -1.519640 -0.000217 -0.000126 -0.000176
16 H -1.051364 3.438535 -3.831370 -0.000256 0.000059 -0.000079
17 H 0.643264 5.973378 -2.468232 -0.000047 0.000033 -0.000087
18 O 6.215297 -1.500981 -1.127744 -0.000298 0.000224 -0.000136
19 O 4.297414 1.518305 -3.148302 0.000077 0.000289 -0.000139
20 O 1.549763 2.242175 3.734854 0.000116 -0.000080 0.000038
21 O 0.851235 6.057532 2.307517 0.000071 -0.000131 0.000007
22 H 0.594097 -8.597116 -0.998218 -0.000211 0.000159 0.000042
23 O -4.404188 2.283497 2.155901 -0.000077 0.000427 0.000215
24 O -6.730590 -0.614979 0.418851 0.000139 0.000117 0.000040
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.00 |
----------------------------------------
| WALL | 0.04 | 64.59 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 38 -1015.93178863 -6.5D-07 0.00046 0.00011 0.01699 0.05514 11789.1
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 1.40428 0.00045
2 Stretch 1 6 1.39785 0.00004
3 Stretch 1 9 1.41321 -0.00018
4 Stretch 2 3 1.38211 0.00003
5 Stretch 2 12 1.48357 0.00028
6 Stretch 3 4 1.39122 -0.00008
7 Stretch 3 7 1.07828 -0.00009
8 Stretch 4 5 1.39021 -0.00010
9 Stretch 4 13 1.35349 -0.00001
10 Stretch 5 6 1.38352 -0.00002
11 Stretch 5 8 1.08054 -0.00006
12 Stretch 6 14 1.47972 0.00005
13 Stretch 9 10 1.45807 -0.00004
14 Stretch 9 11 1.38538 0.00022
15 Stretch 10 15 1.08942 0.00008
16 Stretch 10 16 1.08609 0.00007
17 Stretch 10 17 1.08604 0.00001
18 Stretch 11 20 1.22531 0.00011
19 Stretch 11 21 1.21863 -0.00013
20 Stretch 12 23 1.22051 0.00046
21 Stretch 12 24 1.22260 -0.00018
22 Stretch 13 22 0.96250 -0.00027
23 Stretch 14 18 1.22127 -0.00039
24 Stretch 14 19 1.22136 0.00031
25 Bend 1 2 3 122.92975 -0.00013
26 Bend 1 2 12 121.22826 0.00017
27 Bend 1 6 5 123.28103 0.00000
28 Bend 1 6 14 120.72715 -0.00002
29 Bend 1 9 10 123.70133 -0.00007
30 Bend 1 9 11 116.75396 0.00006
31 Bend 2 1 6 115.25360 -0.00016
32 Bend 2 1 9 123.64907 0.00018
33 Bend 2 3 4 119.57879 0.00006
34 Bend 2 3 7 119.99963 -0.00007
35 Bend 2 12 23 118.06730 0.00009
36 Bend 2 12 24 116.53310 -0.00002
37 Bend 3 2 12 115.84101 -0.00004
38 Bend 3 4 5 119.53557 0.00007
39 Bend 3 4 13 117.29186 0.00000
40 Bend 4 3 7 120.41944 0.00001
41 Bend 4 5 6 119.33994 0.00017
42 Bend 4 5 8 121.64628 -0.00008
43 Bend 4 13 22 110.93061 -0.00003
44 Bend 5 4 13 123.17207 -0.00007
45 Bend 5 6 14 115.99101 0.00003
46 Bend 6 1 9 121.09731 -0.00002
47 Bend 6 5 8 119.01358 -0.00009
48 Bend 6 14 18 116.70030 0.00000
49 Bend 6 14 19 117.51488 0.00005
50 Bend 9 10 15 111.29779 0.00002
51 Bend 9 10 16 107.18035 0.00008
52 Bend 9 10 17 109.60511 0.00009
53 Bend 9 11 20 116.58859 -0.00003
54 Bend 9 11 21 116.39780 0.00004
55 Bend 10 9 11 117.89240 0.00001
56 Bend 15 10 16 110.15656 -0.00016
57 Bend 15 10 17 109.62762 0.00000
58 Bend 16 10 17 108.91567 -0.00003
59 Bend 18 14 19 125.74682 -0.00005
60 Bend 20 11 21 126.99491 -0.00001
61 Bend 23 12 24 125.39726 -0.00007
62 Torsion 1 2 3 4 1.89538 -0.00006
63 Torsion 1 2 3 7 -178.63456 -0.00003
64 Torsion 1 2 12 23 -31.13106 -0.00001
65 Torsion 1 2 12 24 149.39537 -0.00004
66 Torsion 1 6 5 4 2.71880 -0.00002
67 Torsion 1 6 5 8 -177.44247 -0.00001
68 Torsion 1 6 14 18 141.15222 0.00001
69 Torsion 1 6 14 19 -40.95946 0.00004
70 Torsion 1 9 10 15 100.07025 -0.00007
71 Torsion 1 9 10 16 -20.43699 0.00006
72 Torsion 1 9 10 17 -138.49218 0.00001
73 Torsion 1 9 11 20 10.34514 0.00005
74 Torsion 1 9 11 21 -171.11655 -0.00003
75 Torsion 2 1 6 5 -2.69713 -0.00002
76 Torsion 2 1 6 14 176.96141 -0.00004
77 Torsion 2 1 9 10 -77.05225 0.00009
78 Torsion 2 1 9 11 87.95465 0.00009
79 Torsion 2 3 4 5 -1.91509 0.00001
80 Torsion 2 3 4 13 178.33301 -0.00003
81 Torsion 3 2 1 6 0.36006 0.00006
82 Torsion 3 2 1 9 -179.69198 0.00002
83 Torsion 3 2 12 23 149.21895 0.00004
84 Torsion 3 2 12 24 -30.25462 0.00001
85 Torsion 3 4 5 6 -0.29519 0.00002
86 Torsion 3 4 5 8 179.87048 0.00002
87 Torsion 3 4 13 22 -178.69666 0.00001
88 Torsion 4 3 2 12 -178.46121 -0.00011
89 Torsion 4 5 6 14 -176.95465 0.00001
90 Torsion 5 4 3 7 178.61712 -0.00002
91 Torsion 5 4 13 22 1.56123 -0.00003
92 Torsion 5 6 1 9 177.35346 0.00003
93 Torsion 5 6 14 18 -39.16535 -0.00001
94 Torsion 5 6 14 19 138.72297 0.00002
95 Torsion 6 1 2 12 -179.26463 0.00011
96 Torsion 6 1 9 10 102.89279 0.00004
97 Torsion 6 1 9 11 -92.10031 0.00004
98 Torsion 6 5 4 13 179.44140 0.00007
99 Torsion 7 3 2 12 1.00885 -0.00007
100 Torsion 7 3 4 13 -1.13478 -0.00006
101 Torsion 8 5 4 13 -0.39293 0.00006
102 Torsion 8 5 6 14 2.88408 0.00001
103 Torsion 9 1 2 12 0.68333 0.00006
104 Torsion 9 1 6 14 -2.98800 0.00001
105 Torsion 10 9 11 20 176.25103 0.00005
106 Torsion 10 9 11 21 -5.21065 -0.00004
107 Torsion 11 9 10 15 -64.77825 -0.00008
108 Torsion 11 9 10 16 174.71451 0.00005
109 Torsion 11 9 10 17 56.65933 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.30045E-07
Largest S eigenvalue : 6.06111E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.30D-07 5.28D-07 5.40D-07 2.08D-06 4.14D-06 6.06D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 11347.5
Time prior to 1st pass: 11347.6
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9313738009 -2.44D+03 2.04D-04 2.65D-03 11372.8
d= 0,ls=0.0,diis 2 -1015.9317847391 -4.11D-04 2.55D-05 4.50D-05 11394.3
d= 0,ls=0.0,diis 3 -1015.9317859003 -1.16D-06 1.54D-05 6.09D-05 11415.9
d= 0,ls=0.0,diis 4 -1015.9317896418 -3.74D-06 6.58D-06 2.27D-05 11437.6
d= 0,ls=0.0,diis 5 -1015.9317916626 -2.02D-06 2.07D-06 1.62D-06 11459.0
d= 0,ls=0.0,diis 6 -1015.9317917951 -1.32D-07 9.66D-07 3.53D-07 11480.6
Total DFT energy = -1015.931791795077
One electron energy = -4216.654335600950
Coulomb energy = 1904.345446439926
Exchange-Corr. energy = -127.865430585663
Nuclear repulsion energy = 1424.242527951609
Numeric. integr. density = 131.999994656078
Total iterative time = 133.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023600D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452891 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273963D+00
MO Center= 2.1D+00, -3.9D-02, -8.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.371190 14 N s 404 0.252691 18 O s
433 0.253598 19 O s 349 0.165692 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273244D+00
MO Center= -2.2D+00, 2.8D-01, 4.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.371141 12 N s 530 0.254647 23 O s
559 0.251189 24 O s 291 0.161010 12 N s
534 0.150353 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262465D+00
MO Center= 4.9D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400439 11 N s 491 0.250582 21 O s
462 0.239468 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130071D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505038 13 O s 320 0.349282 13 O s
312 -0.171465 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101561D+00
MO Center= 2.5D+00, -6.6D-02, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.353850 18 O s 433 -0.353664 19 O s
408 0.242989 18 O s 437 -0.242696 19 O s
347 -0.156045 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100465D+00
MO Center= -2.7D+00, 3.2D-01, 6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.353976 24 O s 530 -0.351468 23 O s
534 -0.247895 23 O s 563 0.246233 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080890D+00
MO Center= 5.7D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350583 21 O s 462 -0.347518 20 O s
466 -0.256556 20 O s 495 0.253627 21 O s
260 0.202993 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015597D+00
MO Center= 9.8D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401864 9 N s 204 0.242537 9 N s
6 0.179524 1 C s
Vector 27 Occ=2.000000D+00 E=-9.414338D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220732 6 C s 35 0.213596 2 C s
122 0.184912 5 C s 64 0.179914 3 C s
200 -0.156385 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768112D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262589 2 C s 151 -0.256068 6 C s
64 0.164332 3 C s 353 0.165048 14 N s
295 -0.162592 12 N s 122 -0.156601 5 C s
Vector 29 Occ=2.000000D+00 E=-8.348539D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278924 4 C s 6 -0.179615 1 C s
122 0.171841 5 C s 64 0.170634 3 C s
Vector 30 Occ=2.000000D+00 E=-7.735061D-01
MO Center= -6.7D-04, 9.3D-01, -3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.192325 11 N s 6 -0.184299 1 C s
229 -0.181076 10 C s
Vector 31 Occ=2.000000D+00 E=-7.702212D-01
MO Center= -2.4D-01, 1.1D+00, -5.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.319827 10 C s 6 -0.181730 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563329D-01
MO Center= 4.5D-02, -1.5D+00, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280417 5 C s 64 -0.261274 3 C s
345 -0.161392 14 N s
Vector 33 Occ=2.000000D+00 E=-6.989476D-01
MO Center= -4.5D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217801 4 C s 318 0.157637 13 O py
Vector 34 Occ=2.000000D+00 E=-6.490953D-01
MO Center= -2.3D-01, -6.0D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.144143 1 C py 287 -0.143798 12 N s
151 -0.137174 6 C s
Vector 35 Occ=2.000000D+00 E=-6.391283D-01
MO Center= 1.9D-01, -2.7D-01, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219191 14 N s 408 -0.170851 18 O s
404 -0.166487 18 O s 437 -0.165195 19 O s
433 -0.160402 19 O s
Vector 36 Occ=2.000000D+00 E=-6.187798D-01
MO Center= 5.9D-02, -9.5D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154463 19 O s
Vector 37 Occ=2.000000D+00 E=-5.974469D-01
MO Center= -3.4D-01, -3.7D-01, -8.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.213376 9 N s 534 -0.173244 23 O s
266 -0.153444 11 N s 530 -0.150928 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867871D-01
MO Center= 5.5D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.308799 9 N s 466 -0.258090 20 O s
462 -0.237947 20 O s 258 0.233595 11 N s
495 -0.228713 21 O s 491 -0.205208 21 O s
266 -0.196734 11 N s 262 0.154755 11 N s
Vector 39 Occ=2.000000D+00 E=-5.801620D-01
MO Center= 2.7D-02, -4.9D-03, -3.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.193286 9 N s 353 0.163444 14 N s
290 0.154626 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.732817D-01
MO Center= -7.3D-01, -3.1D-01, 3.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.202832 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.668844D-01
MO Center= 1.1D-01, 1.4D+00, 7.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271656 11 N px 255 0.179129 11 N px
263 0.165809 11 N px
Vector 42 Occ=2.000000D+00 E=-5.635516D-01
MO Center= 1.7D+00, -1.4D-01, -7.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241242 14 N pz 435 0.168636 19 O py
408 -0.163426 18 O s 437 0.163976 19 O s
344 0.158769 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583894D-01
MO Center= -1.9D+00, -6.9D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237968 24 O s 559 0.200660 24 O s
288 0.180227 12 N px 560 -0.170831 24 O px
Vector 44 Occ=2.000000D+00 E=-5.546637D-01
MO Center= -6.0D-02, 1.6D+00, 3.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178046 21 O s
Vector 45 Occ=2.000000D+00 E=-5.491476D-01
MO Center= 9.8D-01, -8.4D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202883 14 N py 437 -0.189062 19 O s
408 0.163757 18 O s
Vector 46 Occ=2.000000D+00 E=-5.310963D-01
MO Center= 6.5D-02, -3.6D-01, 6.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.162374 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159362D-01
MO Center= -2.5D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.169325 20 O s 495 -0.165713 21 O s
260 0.156464 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870597D-01
MO Center= -5.7D-01, -4.0D-01, -9.5D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.155096 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804134D-01
MO Center= -3.2D-01, -2.4D+00, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.229839 13 O pz 101 -0.214465 4 C s
16 -0.206830 1 C py 96 0.199042 4 C pz
323 0.199873 13 O pz 266 0.188015 11 N s
315 0.156578 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.721176D-01
MO Center= -6.8D-02, -8.9D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.137752 10 C px 65 0.135916 3 C px
186 0.129199 8 H s
Vector 51 Occ=2.000000D+00 E=-4.576094D-01
MO Center= -3.7D-01, 1.1D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.191868 10 C px 370 -0.169467 15 H s
Vector 52 Occ=2.000000D+00 E=-4.439830D-01
MO Center= -2.2D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222732 10 C py 380 -0.205102 16 H s
266 0.173157 11 N s 390 0.171541 17 H s
227 0.159557 10 C py 235 0.151457 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360587D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255152 13 O px 320 -0.221237 13 O s
321 0.200327 13 O px 313 0.178792 13 O px
94 -0.169298 4 C px 98 -0.161553 4 C px
Vector 54 Occ=2.000000D+00 E=-4.147326D-01
MO Center= -1.9D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.260707 11 N s 319 -0.224275 13 O pz
101 -0.209554 4 C s 323 -0.199772 13 O pz
16 -0.189497 1 C py 9 0.159704 1 C pz
154 0.155275 6 C pz 315 -0.153152 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.611769D-01
MO Center= -1.1D-02, -6.1D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.192615 18 O py 561 0.178483 24 O py
410 0.174732 18 O py 565 0.162776 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568852D-01
MO Center= 2.2D+00, 1.7D-01, -1.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.321167 1 C py 101 0.243577 4 C s
436 0.244756 19 O pz 440 0.226436 19 O pz
407 -0.219807 18 O pz 160 -0.217005 6 C px
411 -0.195566 18 O pz 155 -0.169232 6 C s
432 0.168892 19 O pz 406 -0.155586 18 O py
Vector 57 Occ=2.000000D+00 E=-3.556034D-01
MO Center= -1.9D+00, 5.2D-01, 5.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.225873 23 O pz 531 -0.214770 23 O px
537 0.210125 23 O pz 535 -0.201746 23 O px
529 0.156585 23 O pz 527 -0.150656 23 O px
562 -0.151202 24 O pz
Vector 58 Occ=2.000000D+00 E=-3.527587D-01
MO Center= -1.3D+00, 3.8D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.220880 12 N s 44 0.205318 2 C px
562 0.205311 24 O pz 16 0.190530 1 C py
566 0.189790 24 O pz 434 0.177395 19 O px
45 -0.171623 2 C py 438 0.164380 19 O px
533 -0.157031 23 O pz 353 0.153062 14 N s
Vector 59 Occ=2.000000D+00 E=-3.500907D-01
MO Center= 9.1D-01, 2.2D-01, -5.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.228373 19 O px 438 0.213038 19 O px
160 -0.172677 6 C px 430 0.159950 19 O px
407 -0.154499 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.446871D-01
MO Center= 4.7D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.407438 9 N s 494 0.281550 21 O pz
498 0.256022 21 O pz 16 -0.225873 1 C py
465 0.210919 20 O pz 490 0.197409 21 O pz
101 -0.188276 4 C s 469 0.182157 20 O pz
461 0.151234 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361975D-01
MO Center= -4.0D-01, -4.4D-02, -7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.217219 24 O py 565 0.196135 24 O py
531 0.178608 23 O px 406 -0.174747 18 O py
535 0.167209 23 O px 410 -0.155223 18 O py
557 0.151173 24 O py
Vector 62 Occ=2.000000D+00 E=-3.280560D-01
MO Center= 4.0D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.284657 20 O px 492 -0.284441 21 O px
467 0.258457 20 O px 496 -0.257433 21 O px
459 0.195928 20 O px 488 -0.195720 21 O px
101 -0.168127 4 C s 208 0.160564 9 N s
16 -0.152516 1 C py
Vector 63 Occ=2.000000D+00 E=-3.201731D-01
MO Center= 4.8D-02, -6.6D-01, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.159140 11 N s 125 0.157565 5 C pz
434 -0.156991 19 O px 38 -0.154612 2 C pz
438 -0.151020 19 O px
Vector 64 Occ=2.000000D+00 E=-3.179918D-01
MO Center= 3.5D-01, 7.8D-01, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.240277 20 O py 468 0.214016 20 O py
494 -0.209720 21 O pz 266 -0.202402 11 N s
10 0.200338 1 C s 498 -0.197131 21 O pz
460 0.168707 20 O py 469 0.162967 20 O pz
208 0.151208 9 N s
Vector 65 Occ=2.000000D+00 E=-2.976895D-01
MO Center= 8.9D-02, 1.2D+00, 2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.310162 9 N px 205 0.303621 9 N px
197 0.208891 9 N px 11 -0.166127 1 C px
Vector 66 Occ=2.000000D+00 E=-2.918403D-01
MO Center= 2.9D-02, -3.5D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.176298 1 C pz 319 0.168580 13 O pz
494 -0.163079 21 O pz 323 0.161696 13 O pz
498 -0.156067 21 O pz 464 0.151172 20 O py
13 0.150321 1 C pz
Vector 67 Occ=0.000000D+00 E=-1.326428D-01
MO Center= -8.0D-01, -5.2D-01, -2.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.289406 1 C py 101 0.218080 4 C s
294 -0.214333 12 N pz 129 -0.192151 5 C pz
290 -0.189983 12 N pz 266 -0.186471 11 N s
71 0.182860 3 C pz 537 0.172636 23 O pz
133 -0.169177 5 C pz 566 0.167032 24 O pz
Vector 68 Occ=0.000000D+00 E=-1.251587D-01
MO Center= 6.4D-01, -9.5D-02, -4.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.237525 14 N pz 16 -0.226016 1 C py
13 -0.224880 1 C pz 101 -0.206751 4 C s
348 0.206641 14 N pz 411 -0.185417 18 O pz
266 0.171958 11 N s 440 -0.172814 19 O pz
294 0.170695 12 N pz 210 -0.163889 9 N py
Vector 69 Occ=0.000000D+00 E=-6.564434D-02
MO Center= 4.9D-01, 1.5D+00, 9.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.467130 14 N s 263 0.400050 11 N px
259 0.338110 11 N px 160 -0.247734 6 C px
496 -0.243986 21 O px 467 -0.237379 20 O px
255 0.226449 11 N px 295 -0.215350 12 N s
492 -0.208062 21 O px 392 -0.204292 17 H s
Vector 70 Occ=0.000000D+00 E=-6.130474D-02
MO Center= 2.2D-01, -6.8D-01, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.392151 1 C py 17 -0.338542 1 C pz
100 -0.337145 4 C pz 208 -0.289562 9 N s
160 -0.283098 6 C px 162 0.266098 6 C pz
266 0.256643 11 N s 96 -0.234896 4 C pz
13 -0.232971 1 C pz 101 0.226809 4 C s
Vector 71 Occ=0.000000D+00 E=-5.556836D-02
MO Center= -5.5D-01, -8.1D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.487555 6 C pz 133 -0.462969 5 C pz
42 -0.341251 2 C pz 46 -0.312495 2 C pz
353 0.291523 14 N s 129 -0.266774 5 C pz
158 0.261759 6 C pz 38 -0.223141 2 C pz
75 0.214608 3 C pz 294 0.211850 12 N pz
Vector 72 Occ=0.000000D+00 E=-4.070788D-02
MO Center= 9.1D-01, -4.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.226175 8 H s 518 1.072384 22 H s
131 -0.880197 5 C px 101 -0.670183 4 C s
517 0.627007 22 H s 160 0.547533 6 C px
103 0.510727 4 C py 295 -0.508441 12 N s
44 -0.456247 2 C px 97 -0.422362 4 C s
Vector 73 Occ=0.000000D+00 E=-1.206606D-02
MO Center= -8.9D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.175591 10 C s 382 -2.157976 16 H s
178 -1.275495 7 H s 208 -1.279007 9 N s
233 1.097957 10 C s 73 -1.000889 3 C px
353 0.855485 14 N s 160 -0.840522 6 C px
44 0.822028 2 C px 392 -0.733165 17 H s
Vector 74 Occ=0.000000D+00 E= 2.365396D-03
MO Center= 6.2D-01, -2.0D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.574462 8 H s 131 -2.834262 5 C px
178 -2.585378 7 H s 73 -2.527445 3 C px
16 -2.298593 1 C py 101 -1.883648 4 C s
15 -1.679099 1 C px 208 1.594893 9 N s
237 -1.596658 10 C s 160 1.486224 6 C px
Vector 75 Occ=0.000000D+00 E= 5.955794D-03
MO Center= -2.3D+00, -1.9D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.971341 7 H s 73 2.761354 3 C px
72 -1.507088 3 C s 44 -1.409735 2 C px
15 1.394807 1 C px 101 -1.159702 4 C s
382 -1.139916 16 H s 353 1.060763 14 N s
131 1.020757 5 C px 160 -0.966475 6 C px
Vector 76 Occ=0.000000D+00 E= 1.102861D-02
MO Center= 2.4D-01, 3.9D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.773318 10 C s 188 3.268429 8 H s
160 2.738583 6 C px 131 -2.655819 5 C px
353 -1.786640 14 N s 372 -1.516325 15 H s
392 -1.433218 17 H s 295 -1.373445 12 N s
103 -1.355147 4 C py 518 -1.345587 22 H s
Vector 77 Occ=0.000000D+00 E= 2.727765D-02
MO Center= 2.3D-01, 7.3D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.085287 16 H s 295 2.518159 12 N s
208 -2.074830 9 N s 17 2.047111 1 C pz
392 -1.822904 17 H s 46 -1.513964 2 C pz
160 -1.425220 6 C px 211 -1.384642 9 N pz
269 -1.345650 11 N pz 372 -1.239498 15 H s
Vector 78 Occ=0.000000D+00 E= 3.316498D-02
MO Center= -3.2D-01, 5.9D-01, -9.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.036860 2 C px 160 2.850024 6 C px
295 2.761665 12 N s 392 2.542364 17 H s
353 -2.005064 14 N s 45 -1.922571 2 C py
372 -1.919091 15 H s 178 1.569511 7 H s
188 -1.546698 8 H s 103 -1.043565 4 C py
Vector 79 Occ=0.000000D+00 E= 3.793438D-02
MO Center= -6.1D-01, -1.2D-01, -6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.338491 15 H s 162 1.830242 6 C pz
16 1.817742 1 C py 133 -1.532348 5 C pz
382 -1.536988 16 H s 101 1.492512 4 C s
295 -1.237918 12 N s 46 1.141685 2 C pz
208 -1.133985 9 N s 45 1.041598 2 C py
Vector 80 Occ=0.000000D+00 E= 5.016336D-02
MO Center= -4.0D-01, 2.3D-02, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.327614 10 C s 103 3.713340 4 C py
44 -3.231136 2 C px 101 -3.001673 4 C s
132 -2.852812 5 C py 16 -2.672537 1 C py
188 -2.231597 8 H s 15 2.190133 1 C px
518 2.071008 22 H s 372 -1.957544 15 H s
Vector 81 Occ=0.000000D+00 E= 5.621865D-02
MO Center= 3.7D-01, -2.4D+00, -9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.558372 6 C px 15 -2.786956 1 C px
132 2.638767 5 C py 518 2.430162 22 H s
103 2.348107 4 C py 372 2.335148 15 H s
44 2.245482 2 C px 392 -2.234463 17 H s
208 1.993999 9 N s 324 1.786380 13 O s
Vector 82 Occ=0.000000D+00 E= 6.042675D-02
MO Center= 2.6D-01, -6.2D-01, -8.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.048925 6 C px 188 -3.252023 8 H s
353 -3.246547 14 N s 16 -2.965702 1 C py
208 2.907606 9 N s 237 2.918186 10 C s
392 -2.551008 17 H s 15 -2.511315 1 C px
178 -2.295015 7 H s 43 2.150126 2 C s
Vector 83 Occ=0.000000D+00 E= 6.760307D-02
MO Center= -8.7D-01, -1.2D+00, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.893030 1 C py 295 -3.784212 12 N s
237 -3.746925 10 C s 266 -3.372806 11 N s
101 3.216856 4 C s 103 3.042021 4 C py
44 -2.979302 2 C px 162 2.879700 6 C pz
46 2.683806 2 C pz 45 2.521505 2 C py
Vector 84 Occ=0.000000D+00 E= 7.091658D-02
MO Center= -8.3D-02, -8.3D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.595514 1 C py 295 -3.102375 12 N s
353 1.954977 14 N s 372 -1.940303 15 H s
103 1.870443 4 C py 46 1.852116 2 C pz
101 1.771910 4 C s 162 1.647672 6 C pz
208 -1.605689 9 N s 75 -1.566120 3 C pz
Vector 85 Occ=0.000000D+00 E= 7.448668D-02
MO Center= 9.2D-02, -1.2D+00, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.771220 5 C py 295 -2.995823 12 N s
188 2.980499 8 H s 266 -2.656985 11 N s
44 -2.548080 2 C px 16 2.394544 1 C py
392 2.373822 17 H s 101 2.324436 4 C s
382 -2.273002 16 H s 161 -2.185922 6 C py
Vector 86 Occ=0.000000D+00 E= 8.184134D-02
MO Center= -4.4D-02, 1.2D-01, -4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.478886 1 C py 160 -4.577906 6 C px
208 -3.282736 9 N s 101 2.999419 4 C s
73 -2.408305 3 C px 178 -2.328850 7 H s
382 2.210313 16 H s 132 2.196499 5 C py
103 2.003436 4 C py 43 -1.724202 2 C s
Vector 87 Occ=0.000000D+00 E= 8.749474D-02
MO Center= -1.2D-02, -1.1D+00, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.522442 10 C s 16 -5.112517 1 C py
101 -4.062581 4 C s 208 -3.364229 9 N s
104 2.646206 4 C pz 266 2.364412 11 N s
239 -2.021716 10 C py 17 1.798593 1 C pz
269 -1.701987 11 N pz 178 -1.619494 7 H s
Vector 88 Occ=0.000000D+00 E= 8.978703D-02
MO Center= -8.3D-01, -1.1D+00, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -4.495763 12 N s 353 4.517646 14 N s
131 3.716207 5 C px 160 -3.472077 6 C px
237 3.216074 10 C s 162 3.133985 6 C pz
567 3.070806 24 O s 188 -3.036296 8 H s
208 -2.672635 9 N s 102 -2.533247 4 C px
Vector 89 Occ=0.000000D+00 E= 9.413688D-02
MO Center= 3.3D-01, -1.2D+00, -6.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.607744 1 C py 101 7.603577 4 C s
353 -7.123034 14 N s 266 -6.843282 11 N s
188 -6.480565 8 H s 103 6.220276 4 C py
208 -6.156010 9 N s 131 4.917618 5 C px
44 4.747200 2 C px 161 3.742327 6 C py
Vector 90 Occ=0.000000D+00 E= 9.822160D-02
MO Center= -5.7D-01, -2.2D-01, -8.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.218688 10 C s 15 -6.147215 1 C px
16 -5.708241 1 C py 73 -4.678857 3 C px
101 -4.556544 4 C s 178 -4.531621 7 H s
131 -4.370918 5 C px 160 4.181024 6 C px
74 -3.908918 3 C py 44 3.485964 2 C px
Vector 91 Occ=0.000000D+00 E= 1.032488D-01
MO Center= 1.2D-01, -1.3D+00, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.191571 5 C px 73 6.858640 3 C px
178 5.896486 7 H s 188 -5.376942 8 H s
160 -3.706886 6 C px 74 3.399251 3 C py
102 -3.326769 4 C px 15 3.159309 1 C px
208 -2.988662 9 N s 16 2.785383 1 C py
Vector 92 Occ=0.000000D+00 E= 1.070826D-01
MO Center= 2.9D-01, 1.0D-01, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.956684 18 O s 266 4.023859 11 N s
295 3.194063 12 N s 353 -3.135228 14 N s
237 -2.853135 10 C s 101 -2.815451 4 C s
354 -2.732673 14 N px 355 2.446444 14 N py
46 -2.411807 2 C pz 470 -2.261841 20 O s
Vector 93 Occ=0.000000D+00 E= 1.110209D-01
MO Center= -9.0D-01, -6.4D-02, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.536652 10 C s 16 5.785331 1 C py
101 5.314652 4 C s 266 -4.694890 11 N s
74 4.541282 3 C py 178 4.190701 7 H s
211 4.096447 9 N pz 73 3.762207 3 C px
295 3.646614 12 N s 103 -3.552153 4 C py
Vector 94 Occ=0.000000D+00 E= 1.151394D-01
MO Center= -5.6D-01, -7.5D-01, -3.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.389088 10 C s 131 -6.322949 5 C px
101 -5.989822 4 C s 160 5.774068 6 C px
178 5.244158 7 H s 188 5.169868 8 H s
208 -4.736496 9 N s 14 -4.365945 1 C s
295 -4.053308 12 N s 266 3.934959 11 N s
Vector 95 Occ=0.000000D+00 E= 1.167833D-01
MO Center= -2.4D-01, 3.4D-01, -4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.318327 10 C s 266 -3.936318 11 N s
268 3.837050 11 N py 382 -3.751767 16 H s
295 -3.462171 12 N s 499 -3.165765 21 O s
211 3.003259 9 N pz 17 2.825485 1 C pz
45 2.813333 2 C py 103 2.760288 4 C py
Vector 96 Occ=0.000000D+00 E= 1.231027D-01
MO Center= 4.4D-01, 4.6D-02, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 5.052937 20 O s 268 4.983702 11 N py
353 4.861614 14 N s 101 4.522725 4 C s
237 -4.524457 10 C s 16 4.295806 1 C py
160 -3.937217 6 C px 15 3.535571 1 C px
499 -3.485784 21 O s 266 -3.251252 11 N s
Vector 97 Occ=0.000000D+00 E= 1.300097D-01
MO Center= -3.8D-01, 9.6D-01, -7.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.175545 9 N s 17 -7.728773 1 C pz
16 -6.041677 1 C py 46 6.002998 2 C pz
266 -5.994011 11 N s 162 5.384509 6 C pz
382 -5.012735 16 H s 372 4.309565 15 H s
75 -4.286685 3 C pz 237 -3.970834 10 C s
Vector 98 Occ=0.000000D+00 E= 1.341667D-01
MO Center= 8.8D-02, 4.9D-01, -6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.469926 1 C py 101 16.855642 4 C s
237 -9.274075 10 C s 160 -8.153021 6 C px
208 -7.967009 9 N s 266 -7.195315 11 N s
132 6.802953 5 C py 159 -4.938545 6 C s
43 -4.745582 2 C s 295 4.653818 12 N s
Vector 99 Occ=0.000000D+00 E= 1.355338D-01
MO Center= -1.0D+00, -5.2D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.142731 2 C px 567 -5.745189 24 O s
15 -5.563311 1 C px 73 -5.093929 3 C px
103 -5.031480 4 C py 45 -4.796682 2 C py
237 4.677496 10 C s 538 4.651975 23 O s
132 4.591328 5 C py 296 -4.445683 12 N px
Vector 100 Occ=0.000000D+00 E= 1.368163D-01
MO Center= -2.2D-01, 6.0D-01, -1.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.192936 11 N s 101 -10.875539 4 C s
16 -10.729563 1 C py 208 -7.923348 9 N s
382 5.409444 16 H s 162 5.139209 6 C pz
44 -4.853436 2 C px 269 -4.476814 11 N pz
237 4.375676 10 C s 211 -4.090468 9 N pz
Vector 101 Occ=0.000000D+00 E= 1.468884D-01
MO Center= -6.2D-01, 8.3D-01, -3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.255041 1 C py 208 -10.711046 9 N s
160 -10.470188 6 C px 101 9.414725 4 C s
353 8.563303 14 N s 237 -7.910156 10 C s
15 6.849659 1 C px 74 5.206247 3 C py
43 -4.859295 2 C s 131 4.031729 5 C px
Vector 102 Occ=0.000000D+00 E= 1.487331D-01
MO Center= -3.3D-01, -3.3D-01, -4.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.016413 1 C py 101 10.147158 4 C s
44 9.370834 2 C px 15 -8.446746 1 C px
132 7.104627 5 C py 237 -6.916143 10 C s
266 -6.244544 11 N s 160 6.152038 6 C px
102 5.923424 4 C px 159 -5.324312 6 C s
Vector 103 Occ=0.000000D+00 E= 1.553273D-01
MO Center= 3.2D-02, -7.3D-02, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.671560 14 N s 160 -7.201779 6 C px
208 -6.277794 9 N s 266 6.085971 11 N s
470 5.624491 20 O s 499 -5.497721 21 O s
268 5.280842 11 N py 103 4.902485 4 C py
131 4.466305 5 C px 237 -3.960612 10 C s
Vector 104 Occ=0.000000D+00 E= 1.557303D-01
MO Center= 1.2D-01, -6.9D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.947848 11 N s 44 6.593402 2 C px
208 -6.543499 9 N s 237 -6.316040 10 C s
15 -4.955977 1 C px 567 -4.705014 24 O s
295 4.672802 12 N s 353 4.043460 14 N s
46 3.739980 2 C pz 73 -3.584165 3 C px
Vector 105 Occ=0.000000D+00 E= 1.578352D-01
MO Center= 3.1D-01, 6.2D-01, -9.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.951666 2 C py 16 -6.802358 1 C py
101 -5.530896 4 C s 441 -5.527588 19 O s
74 -5.277619 3 C py 392 -4.786271 17 H s
43 4.355370 2 C s 132 -4.181372 5 C py
44 -4.076803 2 C px 353 3.888231 14 N s
Vector 106 Occ=0.000000D+00 E= 1.663218D-01
MO Center= -2.4D-01, 2.0D-01, -3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.216412 1 C py 101 14.060867 4 C s
295 -9.742576 12 N s 266 -9.140435 11 N s
74 8.306988 3 C py 132 7.855318 5 C py
160 -5.942107 6 C px 103 -5.394282 4 C py
237 -5.236202 10 C s 441 -5.079934 19 O s
Vector 107 Occ=0.000000D+00 E= 1.720762D-01
MO Center= 7.4D-01, 3.6D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.887784 18 O s 46 -5.856107 2 C pz
266 4.919035 11 N s 208 -4.842151 9 N s
538 -4.761621 23 O s 355 4.239531 14 N py
441 -3.996889 19 O s 237 -3.795127 10 C s
354 -3.416927 14 N px 356 -3.421227 14 N pz
Vector 108 Occ=0.000000D+00 E= 1.773440D-01
MO Center= -7.2D-01, -7.9D-02, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.683825 9 N s 160 11.604333 6 C px
353 -9.903799 14 N s 266 -9.014001 11 N s
17 -6.488060 1 C pz 15 -4.859453 1 C px
211 4.869575 9 N pz 412 3.972744 18 O s
268 3.863314 11 N py 45 -3.722109 2 C py
Vector 109 Occ=0.000000D+00 E= 1.812703D-01
MO Center= -5.0D-01, -1.0D+00, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.344213 12 N s 44 14.285837 2 C px
45 -10.007588 2 C py 46 -8.472989 2 C pz
103 -7.624394 4 C py 74 7.543912 3 C py
17 6.958440 1 C pz 162 -6.022052 6 C pz
353 -5.686167 14 N s 160 5.325353 6 C px
Vector 110 Occ=0.000000D+00 E= 1.821564D-01
MO Center= -1.8D-01, -9.0D-01, -4.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.685873 12 N s 266 -14.426227 11 N s
16 12.205070 1 C py 101 11.320005 4 C s
44 10.343557 2 C px 237 -8.099063 10 C s
103 7.939426 4 C py 159 -5.488230 6 C s
131 5.457359 5 C px 43 -5.148350 2 C s
Vector 111 Occ=0.000000D+00 E= 1.853641D-01
MO Center= -2.7D-01, -7.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.336704 1 C py 208 -10.646765 9 N s
17 10.307880 1 C pz 15 8.857908 1 C px
101 8.545214 4 C s 160 -8.358915 6 C px
46 -6.803366 2 C pz 44 -5.790552 2 C px
162 -5.744144 6 C pz 355 -5.073416 14 N py
Vector 112 Occ=0.000000D+00 E= 1.862855D-01
MO Center= -1.9D-01, -5.9D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.992834 14 N s 160 -10.905007 6 C px
162 8.044911 6 C pz 161 -6.392509 6 C py
132 5.323317 5 C py 441 -4.970989 19 O s
17 -4.692118 1 C pz 74 4.611490 3 C py
295 -4.628636 12 N s 43 -4.556266 2 C s
Vector 113 Occ=0.000000D+00 E= 1.962996D-01
MO Center= -1.5D-01, 6.2D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.476919 10 C s 266 13.507829 11 N s
101 -12.407867 4 C s 16 -11.725868 1 C py
160 11.346780 6 C px 208 -11.186393 9 N s
353 -10.841107 14 N s 162 -7.985689 6 C pz
132 -6.362157 5 C py 17 5.927489 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085676D-01
MO Center= 7.6D-01, -2.7D-01, 9.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.172326 1 C py 101 18.601763 4 C s
353 -17.225868 14 N s 266 -12.411385 11 N s
237 -10.427053 10 C s 132 8.122437 5 C py
72 7.985230 3 C s 295 -7.774104 12 N s
268 7.309607 11 N py 14 7.140991 1 C s
Vector 115 Occ=0.000000D+00 E= 2.098004D-01
MO Center= 2.2D-01, -4.8D-02, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.454805 1 C py 101 7.456982 4 C s
208 -6.564972 9 N s 160 -5.229478 6 C px
237 -4.668178 10 C s 74 4.231801 3 C py
15 3.918832 1 C px 132 3.606782 5 C py
355 -3.423323 14 N py 382 -3.245348 16 H s
Vector 116 Occ=0.000000D+00 E= 2.144831D-01
MO Center= -8.2D-02, -1.9D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.892604 1 C pz 16 -8.071777 1 C py
101 -6.862388 4 C s 295 -6.722120 12 N s
266 5.987576 11 N s 46 -5.887281 2 C pz
162 -5.597943 6 C pz 44 -5.198244 2 C px
353 4.939921 14 N s 160 -3.830899 6 C px
Vector 117 Occ=0.000000D+00 E= 2.189934D-01
MO Center= 3.0D-01, -6.8D-01, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.630053 2 C px 295 10.032362 12 N s
15 -7.066107 1 C px 16 5.949017 1 C py
45 -5.735089 2 C py 188 -5.170133 8 H s
159 -5.123491 6 C s 131 5.004395 5 C px
160 4.638536 6 C px 567 -4.646276 24 O s
Vector 118 Occ=0.000000D+00 E= 2.244638D-01
MO Center= 4.6D-04, -4.0D-01, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.825003 1 C py 101 12.333394 4 C s
44 8.791326 2 C px 266 -7.608332 11 N s
74 7.067826 3 C py 353 6.693987 14 N s
237 -6.159524 10 C s 159 -5.628339 6 C s
208 -5.028435 9 N s 162 4.941159 6 C pz
Vector 119 Occ=0.000000D+00 E= 2.276982D-01
MO Center= -4.5D-02, -1.8D-01, 1.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.688518 1 C pz 16 -7.657019 1 C py
266 7.491575 11 N s 46 -7.435050 2 C pz
15 6.761917 1 C px 101 -5.714927 4 C s
160 -5.008578 6 C px 159 4.765244 6 C s
44 -4.592576 2 C px 178 -4.572582 7 H s
Vector 120 Occ=0.000000D+00 E= 2.313394D-01
MO Center= -3.6D-01, 5.1D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.870684 14 N s 237 8.256654 10 C s
160 -8.164381 6 C px 17 -5.541089 1 C pz
161 -5.163442 6 C py 470 -5.085706 20 O s
162 4.867281 6 C pz 16 -4.715644 1 C py
295 4.654126 12 N s 268 -4.535905 11 N py
Vector 121 Occ=0.000000D+00 E= 2.394713D-01
MO Center= -2.1D-01, -7.7D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.359228 6 C px 16 -10.394265 1 C py
353 -9.147393 14 N s 15 -9.088006 1 C px
101 -8.005219 4 C s 131 -6.550769 5 C px
43 5.968678 2 C s 161 4.489916 6 C py
44 4.020209 2 C px 132 -3.560357 5 C py
Vector 122 Occ=0.000000D+00 E= 2.428797D-01
MO Center= -6.4D-01, -1.2D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.094301 1 C py 237 -11.841599 10 C s
45 9.991592 2 C py 101 9.508827 4 C s
103 8.827951 4 C py 132 5.944075 5 C py
297 -5.782109 12 N py 208 -5.723222 9 N s
74 -4.851553 3 C py 239 3.942571 10 C py
Vector 123 Occ=0.000000D+00 E= 2.497236D-01
MO Center= -7.8D-01, 2.4D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.226117 2 C px 15 -10.174458 1 C px
16 10.218031 1 C py 101 10.224739 4 C s
237 -8.573361 10 C s 73 -6.769473 3 C px
132 5.556238 5 C py 266 -5.356905 11 N s
17 -4.614771 1 C pz 72 4.438648 3 C s
Vector 124 Occ=0.000000D+00 E= 2.515601D-01
MO Center= -6.3D-01, -3.0D-02, -4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.939963 10 C s 17 9.738868 1 C pz
162 -8.292787 6 C pz 16 -8.000418 1 C py
297 -7.364154 12 N py 101 -7.256023 4 C s
295 -6.888969 12 N s 538 6.717751 23 O s
74 -5.419710 3 C py 160 5.440933 6 C px
Vector 125 Occ=0.000000D+00 E= 2.582764D-01
MO Center= 3.3D-01, -9.3D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.373565 11 N s 16 -11.992941 1 C py
101 -11.811846 4 C s 132 -10.735463 5 C py
237 -7.960042 10 C s 17 -7.613866 1 C pz
43 6.969162 2 C s 74 -6.341707 3 C py
159 5.906546 6 C s 160 5.446869 6 C px
Vector 126 Occ=0.000000D+00 E= 2.603497D-01
MO Center= 8.7D-02, -1.8D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.664742 1 C py 101 23.648641 4 C s
208 -20.726429 9 N s 17 13.648381 1 C pz
160 -12.458977 6 C px 237 -11.328840 10 C s
15 11.135390 1 C px 131 10.686957 5 C px
74 10.407501 3 C py 46 -9.821022 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.622330D-01
MO Center= -2.3D-01, -6.9D-01, 1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.399832 1 C py 101 12.914598 4 C s
295 -8.821660 12 N s 237 -8.621019 10 C s
266 -8.626367 11 N s 132 6.658598 5 C py
45 6.191120 2 C py 15 -5.737913 1 C px
102 4.720540 4 C px 103 4.651701 4 C py
Vector 128 Occ=0.000000D+00 E= 2.694552D-01
MO Center= -1.6D-01, 3.7D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.207087 10 C s 208 -11.208730 9 N s
266 8.137415 11 N s 295 7.182815 12 N s
44 6.942952 2 C px 15 -6.430094 1 C px
233 5.435463 10 C s 161 -3.985753 6 C py
73 -3.937399 3 C px 160 3.766499 6 C px
Vector 129 Occ=0.000000D+00 E= 2.771127D-01
MO Center= -3.0D-01, 1.3D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.146384 1 C pz 46 -13.810418 2 C pz
162 -11.847619 6 C pz 295 9.911162 12 N s
353 -8.355854 14 N s 237 -7.687145 10 C s
266 -7.532316 11 N s 16 7.391757 1 C py
101 7.127051 4 C s 15 6.731249 1 C px
Vector 130 Occ=0.000000D+00 E= 2.798331D-01
MO Center= 7.2D-02, -9.0D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.910409 9 N s 44 -5.894780 2 C px
16 -4.896149 1 C py 297 4.591931 12 N py
499 4.409439 21 O s 295 -4.339067 12 N s
104 4.296158 4 C pz 103 -4.200173 4 C py
161 -4.066338 6 C py 266 -3.970842 11 N s
Vector 131 Occ=0.000000D+00 E= 2.870725D-01
MO Center= 3.0D-02, 3.1D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.732879 9 N s 16 -15.286347 1 C py
353 15.180609 14 N s 15 -14.865217 1 C px
101 -13.308330 4 C s 161 -10.639077 6 C py
131 -7.940158 5 C px 160 7.206918 6 C px
355 7.039159 14 N py 233 -6.713554 10 C s
Vector 132 Occ=0.000000D+00 E= 2.903890D-01
MO Center= 2.1D-01, -6.0D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.313961 6 C py 353 -7.479866 14 N s
355 -7.419427 14 N py 73 -7.230647 3 C px
14 6.737957 1 C s 441 6.640339 19 O s
208 -6.284577 9 N s 72 6.212362 3 C s
162 -6.044087 6 C pz 44 5.534694 2 C px
Vector 133 Occ=0.000000D+00 E= 2.927714D-01
MO Center= 4.5D-01, -1.0D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.692984 14 N s 16 6.794200 1 C py
208 -6.260418 9 N s 155 -5.260733 6 C s
101 4.647744 4 C s 15 -4.516442 1 C px
354 -4.487717 14 N px 73 -3.905737 3 C px
159 -3.776679 6 C s 238 3.748251 10 C px
Vector 134 Occ=0.000000D+00 E= 2.949594D-01
MO Center= -2.4D-01, -1.6D+00, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.269879 5 C px 73 11.349908 3 C px
102 -8.790344 4 C px 266 8.727853 11 N s
160 -8.225321 6 C px 188 -7.852743 8 H s
208 -6.790332 9 N s 15 6.170836 1 C px
44 -6.050323 2 C px 103 5.084455 4 C py
Vector 135 Occ=0.000000D+00 E= 2.982759D-01
MO Center= -1.1D+00, -7.3D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.109497 1 C py 101 15.661902 4 C s
208 -13.716405 9 N s 15 12.862245 1 C px
295 12.097387 12 N s 160 -10.533224 6 C px
43 -8.990345 2 C s 266 -6.913560 11 N s
74 6.511105 3 C py 237 -6.306640 10 C s
Vector 136 Occ=0.000000D+00 E= 3.019576D-01
MO Center= 4.1D-01, -5.5D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.467685 1 C px 353 -6.251874 14 N s
160 -5.437746 6 C px 44 -5.311704 2 C px
355 4.872274 14 N py 412 4.287000 18 O s
46 3.967645 2 C pz 298 -3.893566 12 N pz
354 3.653644 14 N px 210 -3.613448 9 N py
Vector 137 Occ=0.000000D+00 E= 3.125241D-01
MO Center= 9.0D-01, 5.3D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 9.422638 11 N s 353 -7.493570 14 N s
208 -7.141396 9 N s 237 4.915900 10 C s
101 -4.684429 4 C s 269 -4.097911 11 N pz
412 3.461916 18 O s 267 -3.335122 11 N px
296 3.044856 12 N px 209 2.826933 9 N px
Vector 138 Occ=0.000000D+00 E= 3.143995D-01
MO Center= -1.3D-01, 4.0D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.378508 9 N s 266 -14.307907 11 N s
16 -14.065591 1 C py 160 7.013804 6 C px
101 -6.613873 4 C s 45 6.254701 2 C py
268 6.154126 11 N py 353 -6.002047 14 N s
211 5.713469 9 N pz 46 5.579755 2 C pz
Vector 139 Occ=0.000000D+00 E= 3.151324D-01
MO Center= -8.3D-01, 1.8D-01, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.343048 12 N s 16 11.448959 1 C py
296 9.287058 12 N px 15 9.038936 1 C px
43 -8.533718 2 C s 101 8.524788 4 C s
160 -8.554369 6 C px 237 -7.384181 10 C s
44 -6.094046 2 C px 74 5.856412 3 C py
Vector 140 Occ=0.000000D+00 E= 3.180027D-01
MO Center= 4.1D-01, -4.1D-01, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.986029 11 N s 210 -7.821888 9 N py
101 -7.708064 4 C s 295 -7.650045 12 N s
354 6.340026 14 N px 16 -6.119061 1 C py
208 -6.141544 9 N s 324 6.140009 13 O s
45 5.935389 2 C py 161 -5.460851 6 C py
Vector 141 Occ=0.000000D+00 E= 3.225984D-01
MO Center= 2.1D-01, 4.0D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.871677 9 N s 266 -16.312840 11 N s
17 -9.114197 1 C pz 44 8.251835 2 C px
269 7.909246 11 N pz 211 7.776024 9 N pz
15 -7.696939 1 C px 237 6.462811 10 C s
162 6.208183 6 C pz 161 -5.559333 6 C py
Vector 142 Occ=0.000000D+00 E= 3.255925D-01
MO Center= 3.9D-01, 6.8D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 37.663659 11 N s 208 -16.345565 9 N s
211 -11.812878 9 N pz 101 -11.156745 4 C s
161 -11.145102 6 C py 268 -9.239258 11 N py
269 -7.597653 11 N pz 103 -7.183819 4 C py
14 -5.778336 1 C s 15 -5.785269 1 C px
Vector 143 Occ=0.000000D+00 E= 3.316976D-01
MO Center= 1.0D-01, 1.4D+00, 7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.914090 11 N s 237 -8.901472 10 C s
295 7.407718 12 N s 211 -5.909942 9 N pz
101 -4.992232 4 C s 160 4.845464 6 C px
131 -4.559917 5 C px 240 -4.046826 10 C pz
16 -3.986740 1 C py 208 -3.733823 9 N s
Vector 144 Occ=0.000000D+00 E= 3.358913D-01
MO Center= -5.2D-01, 1.4D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.672565 9 N py 237 -12.741667 10 C s
101 10.525527 4 C s 266 -9.771779 11 N s
353 9.016463 14 N s 160 -8.221407 6 C px
45 8.041430 2 C py 10 7.811439 1 C s
208 -7.235977 9 N s 44 6.849153 2 C px
Vector 145 Occ=0.000000D+00 E= 3.400647D-01
MO Center= -4.9D-01, -8.0D-01, -4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.411268 3 C py 15 5.176274 1 C px
295 -4.781388 12 N s 160 -4.612498 6 C px
266 4.444224 11 N s 162 -4.391770 6 C pz
353 -4.369970 14 N s 355 -4.377192 14 N py
441 4.296313 19 O s 17 3.951975 1 C pz
Vector 146 Occ=0.000000D+00 E= 3.471627D-01
MO Center= 8.4D-01, -2.3D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 39.005984 11 N s 101 -27.532362 4 C s
16 -25.250772 1 C py 160 15.465169 6 C px
211 -10.551747 9 N pz 14 -9.835802 1 C s
43 8.477348 2 C s 441 -7.838639 19 O s
132 -7.552863 5 C py 208 -7.495664 9 N s
Vector 147 Occ=0.000000D+00 E= 3.489598D-01
MO Center= -2.6D-01, -2.3D-01, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.646443 1 C py 101 21.733265 4 C s
266 -17.472646 11 N s 237 -15.268430 10 C s
44 9.481120 2 C px 159 -9.060189 6 C s
353 8.443100 14 N s 15 -8.161190 1 C px
103 7.272200 4 C py 132 6.303953 5 C py
Vector 148 Occ=0.000000D+00 E= 3.555451D-01
MO Center= 7.1D-01, -3.8D-01, 9.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.928617 1 C py 160 -14.642357 6 C px
208 -9.060148 9 N s 101 8.332299 4 C s
43 -6.497089 2 C s 353 5.884736 14 N s
103 5.769473 4 C py 131 5.494427 5 C px
355 -5.397750 14 N py 324 5.352481 13 O s
Vector 149 Occ=0.000000D+00 E= 3.609396D-01
MO Center= -1.1D+00, -2.3D-02, -8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.924918 2 C px 266 14.390084 11 N s
16 13.836631 1 C py 45 -11.376775 2 C py
15 -10.591329 1 C px 353 10.461695 14 N s
208 -10.259288 9 N s 159 -9.645035 6 C s
74 7.167044 3 C py 161 -6.100236 6 C py
Vector 150 Occ=0.000000D+00 E= 3.629674D-01
MO Center= 3.4D-01, 7.5D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.961170 11 N s 208 -20.447129 9 N s
211 -14.006198 9 N pz 295 10.601912 12 N s
101 -9.518941 4 C s 268 -9.084639 11 N py
45 -8.584356 2 C py 353 8.118960 14 N s
160 -7.732679 6 C px 14 -7.189432 1 C s
Vector 151 Occ=0.000000D+00 E= 3.685858D-01
MO Center= 2.1D-01, 2.5D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.319601 1 C py 101 12.843550 4 C s
237 -11.883355 10 C s 208 -10.614547 9 N s
160 -8.745287 6 C px 45 7.671922 2 C py
353 6.294406 14 N s 103 5.767412 4 C py
412 -5.666030 18 O s 355 -5.252842 14 N py
Vector 152 Occ=0.000000D+00 E= 3.712755D-01
MO Center= -1.1D-01, 3.1D-01, -4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.349437 4 C py 266 -12.985888 11 N s
16 12.238166 1 C py 297 -11.494845 12 N py
161 10.506116 6 C py 538 9.721770 23 O s
295 -9.557770 12 N s 101 8.543206 4 C s
45 6.440564 2 C py 74 -5.984107 3 C py
Vector 153 Occ=0.000000D+00 E= 3.784570D-01
MO Center= -2.4D-01, -4.5D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.344951 1 C py 295 -12.694280 12 N s
103 12.264334 4 C py 45 11.811419 2 C py
101 9.780515 4 C s 208 -9.320105 9 N s
74 -6.868398 3 C py 268 6.526318 11 N py
355 -6.489021 14 N py 441 6.257488 19 O s
Vector 154 Occ=0.000000D+00 E= 3.834386D-01
MO Center= 1.3D-01, 8.6D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 34.648668 1 C py 101 34.545741 4 C s
266 -29.524519 11 N s 208 -25.350527 9 N s
103 13.470115 4 C py 237 -12.790964 10 C s
45 11.807679 2 C py 14 11.579802 1 C s
72 11.605237 3 C s 44 10.276775 2 C px
Vector 155 Occ=0.000000D+00 E= 3.891927D-01
MO Center= 7.5D-02, 7.6D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 47.770332 11 N s 101 -35.626902 4 C s
16 -30.464800 1 C py 208 -18.144320 9 N s
211 -17.439373 9 N pz 237 17.425687 10 C s
132 -13.496537 5 C py 44 -12.629367 2 C px
268 -12.626626 11 N py 14 -11.902725 1 C s
Vector 156 Occ=0.000000D+00 E= 3.944552D-01
MO Center= -7.1D-01, 4.4D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.133288 1 C py 295 24.750697 12 N s
101 23.863134 4 C s 160 -19.506076 6 C px
43 -13.154649 2 C s 353 12.188556 14 N s
15 11.415741 1 C px 567 -11.336425 24 O s
208 -11.236045 9 N s 132 9.698315 5 C py
Vector 157 Occ=0.000000D+00 E= 4.006781D-01
MO Center= 4.1D-01, 4.9D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.640042 1 C py 208 -22.004829 9 N s
101 15.548856 4 C s 353 -14.546643 14 N s
160 -10.160972 6 C px 470 -9.932970 20 O s
15 8.733345 1 C px 17 8.543447 1 C pz
132 7.808153 5 C py 131 7.659537 5 C px
Vector 158 Occ=0.000000D+00 E= 4.112349D-01
MO Center= 7.3D-01, 7.8D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 27.684161 9 N s 353 -26.569134 14 N s
16 -17.858443 1 C py 160 12.585694 6 C px
266 -12.072005 11 N s 101 -11.841411 4 C s
441 11.196437 19 O s 267 9.589675 11 N px
17 -9.430305 1 C pz 295 9.231222 12 N s
Vector 159 Occ=0.000000D+00 E= 4.140326D-01
MO Center= -8.1D-01, 6.4D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.172653 12 N s 44 19.021253 2 C px
15 -16.007458 1 C px 160 12.844950 6 C px
237 12.188526 10 C s 296 -11.804148 12 N px
567 -10.776376 24 O s 45 -10.541463 2 C py
208 8.710387 9 N s 470 -8.164911 20 O s
Vector 160 Occ=0.000000D+00 E= 4.175242D-01
MO Center= 7.4D-01, 2.1D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 25.681289 14 N s 208 21.613813 9 N s
16 -14.419993 1 C py 266 -11.987564 11 N s
237 10.327340 10 C s 412 -10.190107 18 O s
101 -9.635152 4 C s 295 9.190910 12 N s
441 -8.555374 19 O s 269 8.486846 11 N pz
Vector 161 Occ=0.000000D+00 E= 4.276146D-01
MO Center= -4.0D-01, 2.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.381443 11 N s 101 -15.252565 4 C s
16 -14.172493 1 C py 211 -12.779111 9 N pz
295 12.333849 12 N s 160 11.814425 6 C px
353 -10.469169 14 N s 567 -9.637073 24 O s
210 9.572300 9 N py 17 8.702089 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.377713D-01
MO Center= -4.2D-01, 7.4D-03, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 11.940551 11 N s 160 -11.412724 6 C px
15 9.534554 1 C px 44 -8.970288 2 C px
237 -7.927114 10 C s 17 -7.066421 1 C pz
162 6.937442 6 C pz 208 -5.560634 9 N s
68 5.490975 3 C s 356 -5.236882 14 N pz
Vector 163 Occ=0.000000D+00 E= 4.444461D-01
MO Center= 2.7D-02, -7.6D-02, -3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.462358 1 C py 101 12.493575 4 C s
470 -11.316054 20 O s 160 -9.747446 6 C px
266 -8.157360 11 N s 499 7.967194 21 O s
74 7.892061 3 C py 15 7.216464 1 C px
39 -6.925905 2 C s 155 -6.884517 6 C s
Vector 164 Occ=0.000000D+00 E= 4.486576D-01
MO Center= -3.5D-02, -6.9D-02, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.305723 11 N s 101 -15.319635 4 C s
470 -14.383061 20 O s 44 -13.653189 2 C px
74 -10.443726 3 C py 16 -9.692388 1 C py
46 8.823094 2 C pz 17 -8.611005 1 C pz
160 -7.840339 6 C px 132 -7.744339 5 C py
Vector 165 Occ=0.000000D+00 E= 4.585113D-01
MO Center= -1.1D-02, -4.8D-01, 3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.530027 1 C py 101 13.567891 4 C s
208 -12.353822 9 N s 441 11.005807 19 O s
355 -6.039694 14 N py 324 -5.549017 13 O s
210 5.215858 9 N py 237 -5.133872 10 C s
72 4.876848 3 C s 412 -4.872633 18 O s
Vector 166 Occ=0.000000D+00 E= 4.657081D-01
MO Center= -2.8D-01, -6.5D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.956107 12 N s 266 12.195886 11 N s
538 -10.948263 23 O s 237 -9.633998 10 C s
353 9.140861 14 N s 441 -8.456355 19 O s
499 -8.411377 21 O s 68 -8.191546 3 C s
44 7.818574 2 C px 10 -7.728036 1 C s
Vector 167 Occ=0.000000D+00 E= 4.673010D-01
MO Center= -9.4D-01, -1.6D-01, 6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 13.548635 23 O s 208 -10.978783 9 N s
567 -9.617818 24 O s 295 -8.637964 12 N s
160 -8.175353 6 C px 297 -7.288993 12 N py
268 7.035511 11 N py 499 -7.009636 21 O s
298 -6.952748 12 N pz 45 6.475735 2 C py
Vector 168 Occ=0.000000D+00 E= 4.761470D-01
MO Center= 2.0D-01, 3.5D-01, 5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.766182 9 N py 353 12.508847 14 N s
441 -11.147164 19 O s 538 11.073979 23 O s
295 -10.835402 12 N s 160 -9.604101 6 C px
266 -8.691260 11 N s 101 7.047689 4 C s
268 -6.993240 11 N py 211 -6.869658 9 N pz
Vector 169 Occ=0.000000D+00 E= 4.784296D-01
MO Center= -1.7D-02, -3.2D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.082736 19 O s 412 -10.738722 18 O s
567 -10.464290 24 O s 295 9.822153 12 N s
266 9.703929 11 N s 44 8.798090 2 C px
68 -8.687142 3 C s 208 -8.277528 9 N s
470 -8.186943 20 O s 268 -7.947753 11 N py
Vector 170 Occ=0.000000D+00 E= 4.832431D-01
MO Center= 5.1D-02, -5.5D-01, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.826706 11 N s 412 -14.325905 18 O s
160 -13.443153 6 C px 567 12.748619 24 O s
353 12.434383 14 N s 101 -12.071270 4 C s
15 10.869043 1 C px 44 -10.703981 2 C px
208 -10.451757 9 N s 538 -10.429772 23 O s
Vector 171 Occ=0.000000D+00 E= 4.946467D-01
MO Center= -6.1D-01, 1.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.988078 1 C py 266 -21.063219 11 N s
101 20.135422 4 C s 499 14.883998 21 O s
567 11.090390 24 O s 268 -10.986156 11 N py
538 -10.545074 23 O s 470 -9.642064 20 O s
210 9.009069 9 N py 237 -8.685724 10 C s
Vector 172 Occ=0.000000D+00 E= 5.009477D-01
MO Center= -1.8D-01, 6.7D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 13.258243 21 O s 567 -10.509319 24 O s
470 -10.229218 20 O s 16 9.797388 1 C py
101 9.377615 4 C s 266 -8.884737 11 N s
237 -8.750144 10 C s 10 -7.012863 1 C s
538 6.768348 23 O s 44 6.268358 2 C px
center of mass
--------------
x = -0.06415459 y = -0.02911602 z = 0.03169122
moments of inertia (a.u.)
------------------
4073.009541144380 -148.627651287434 572.422239463118
-148.627651287434 3681.886459569833 -532.412987612088
572.422239463118 -532.412987612088 6147.221262139309
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.200719 4.904527 4.904527 -10.009772
1 0 1 0 -2.198103 1.653208 1.653208 -5.504518
1 0 0 1 -1.570744 -0.368972 -0.368972 -0.832799
2 2 0 0 -88.907597 -774.158756 -774.158756 1459.409915
2 1 1 0 -5.071666 -36.029571 -36.029571 66.987477
2 1 0 1 0.888796 144.176603 144.176603 -287.464411
2 0 2 0 -67.722197 -900.446553 -900.446553 1733.170908
2 0 1 1 -3.786712 -129.617275 -129.617275 255.447837
2 0 0 2 -79.416506 -247.464548 -247.464548 415.512590
Line search:
step= 1.00 grad=-1.2D-05 hess= 8.4D-06 energy= -1015.931792 mode=accept
new step= 1.00 predicted energy= -1015.931792
--------
Step 39
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07225724 0.06533459 -0.17564987
2 C 6.0000 -1.27502629 -0.59371526 0.12262728
3 C 6.0000 -1.41747522 -1.96659763 0.05230255
4 C 6.0000 -0.32089688 -2.75353321 -0.28554873
5 C 6.0000 0.89269085 -2.14564652 -0.58753862
6 C 6.0000 0.98574471 -0.76559741 -0.55509158
7 H 1.0000 -2.37059208 -2.42253028 0.26816598
8 H 1.0000 1.76648581 -2.72412273 -0.85117422
9 N 7.0000 0.08675997 1.46790970 -0.10546924
10 C 6.0000 -0.40703545 2.39207035 -1.11959554
11 N 7.0000 0.47698570 1.99240144 1.11493614
12 N 7.0000 -2.48386906 0.16240194 0.53112952
13 O 8.0000 -0.50345669 -4.09447236 -0.30858675
14 N 7.0000 2.28985617 -0.19378749 -0.95693204
15 H 1.0000 -1.33216868 2.87041729 -0.80053778
16 H 1.0000 -0.57379853 1.81538426 -2.02454836
17 H 1.0000 0.34506696 3.15005379 -1.31847194
18 O 8.0000 3.28865766 -0.79307619 -0.58914921
19 O 8.0000 2.27531037 0.80725717 -1.65621309
20 O 8.0000 0.82861447 1.18893732 1.97067852
21 O 8.0000 0.45758870 3.20719422 1.21334212
22 H 1.0000 0.31513819 -4.54953359 -0.53150310
23 O 8.0000 -2.32823658 1.19815753 1.15710967
24 O 8.0000 -3.56218687 -0.32011058 0.21565466
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.2425279516
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.0097716956 -5.5045180166 -0.8327993811
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931791795077
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.136546 0.123464 -0.331930 0.000105 0.000138 -0.000021
2 C -2.409450 -1.121959 0.231732 -0.000068 -0.000079 0.000047
3 C -2.678640 -3.716331 0.098837 0.000030 -0.000069 0.000018
4 C -0.606407 -5.203423 -0.539609 -0.000035 -0.000005 -0.000152
5 C 1.686941 -4.054684 -1.110287 -0.000039 -0.000002 0.000067
6 C 1.862787 -1.446769 -1.048971 0.000108 -0.000074 0.000059
7 H -4.479769 -4.577918 0.506760 0.000015 0.000022 0.000004
8 H 3.338174 -5.147846 -1.608486 -0.000027 0.000014 -0.000054
9 N 0.163953 2.773947 -0.199308 -0.000100 -0.000095 -0.000016
10 C -0.769185 4.520358 -2.115729 0.000151 0.000016 0.000063
11 N 0.901372 3.765093 2.106924 -0.000004 0.000260 -0.000044
12 N -4.693832 0.306895 1.003689 -0.000211 -0.000164 -0.000144
13 O -0.951395 -7.737431 -0.583144 0.000053 -0.000006 0.000078
14 N 4.327201 -0.366205 -1.808339 0.000029 -0.000091 0.000011
15 H -2.517434 5.424302 -1.512797 -0.000059 -0.000029 -0.000034
16 H -1.084322 3.430579 -3.825842 -0.000065 0.000005 -0.000022
17 H 0.652082 5.952739 -2.491551 -0.000020 0.000000 -0.000013
18 O 6.214662 -1.498697 -1.113331 -0.000056 0.000046 -0.000026
19 O 4.299713 1.525495 -3.129789 0.000015 0.000064 -0.000019
20 O 1.565854 2.246766 3.724042 0.000082 -0.000097 0.000107
21 O 0.864717 6.060718 2.292884 0.000026 -0.000055 0.000000
22 H 0.595525 -8.597372 -1.004395 -0.000018 0.000016 -0.000001
23 O -4.399729 2.264189 2.186620 -0.000010 0.000126 0.000092
24 O -6.731557 -0.604921 0.407528 0.000099 0.000057 0.000001
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.22 |
----------------------------------------
| WALL | 0.04 | 64.59 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 39 -1015.93179180 -3.2D-06 0.00017 0.00004 0.01018 0.03296 11996.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40356 0.00017
2 Stretch 1 6 1.39778 0.00005
3 Stretch 1 9 1.41330 0.00001
4 Stretch 2 3 1.38204 0.00002
5 Stretch 2 12 1.48320 0.00010
6 Stretch 3 4 1.39136 -0.00001
7 Stretch 3 7 1.07838 -0.00002
8 Stretch 4 5 1.39051 0.00000
9 Stretch 4 13 1.35351 -0.00002
10 Stretch 5 6 1.38356 0.00001
11 Stretch 5 8 1.08058 -0.00002
12 Stretch 6 14 1.47958 0.00000
13 Stretch 9 10 1.45820 -0.00001
14 Stretch 9 11 1.38447 0.00013
15 Stretch 10 15 1.08926 0.00003
16 Stretch 10 16 1.08596 0.00003
17 Stretch 10 17 1.08616 -0.00001
18 Stretch 11 20 1.22535 0.00016
19 Stretch 11 21 1.21893 -0.00006
20 Stretch 12 23 1.22019 0.00015
21 Stretch 12 24 1.22275 -0.00011
22 Stretch 13 22 0.96274 -0.00003
23 Stretch 14 18 1.22148 -0.00008
24 Stretch 14 19 1.22119 0.00006
25 Bend 1 2 3 122.95344 -0.00004
26 Bend 1 2 12 121.17041 0.00006
27 Bend 1 6 5 123.25826 0.00000
28 Bend 1 6 14 120.73950 -0.00001
29 Bend 1 9 10 123.80164 -0.00005
30 Bend 1 9 11 116.83671 0.00007
31 Bend 2 1 6 115.28925 -0.00005
32 Bend 2 1 9 123.49460 0.00006
33 Bend 2 3 4 119.53523 0.00002
34 Bend 2 3 7 120.05986 -0.00002
35 Bend 2 12 23 118.03902 0.00002
36 Bend 2 12 24 116.52091 -0.00001
37 Bend 3 2 12 115.87551 -0.00002
38 Bend 3 4 5 119.55986 0.00003
39 Bend 3 4 13 117.26876 -0.00001
40 Bend 4 3 7 120.40197 0.00000
41 Bend 4 5 6 119.31847 0.00005
42 Bend 4 5 8 121.64810 -0.00002
43 Bend 4 13 22 110.94925 0.00000
44 Bend 5 4 13 123.17037 -0.00002
45 Bend 5 6 14 116.00172 0.00001
46 Bend 6 1 9 121.21615 0.00000
47 Bend 6 5 8 119.03304 -0.00002
48 Bend 6 14 18 116.70128 0.00000
49 Bend 6 14 19 117.50471 0.00001
50 Bend 9 10 15 111.23639 0.00000
51 Bend 9 10 16 107.15692 0.00002
52 Bend 9 10 17 109.58064 0.00002
53 Bend 9 11 20 116.62074 0.00000
54 Bend 9 11 21 116.37435 0.00001
55 Bend 10 9 11 117.93042 -0.00002
56 Bend 15 10 16 110.29595 -0.00004
57 Bend 15 10 17 109.58931 0.00000
58 Bend 16 10 17 108.92550 0.00000
59 Bend 18 14 19 125.75603 -0.00001
60 Bend 20 11 21 126.98905 -0.00001
61 Bend 23 12 24 125.43719 -0.00001
62 Torsion 1 2 3 4 2.14378 -0.00001
63 Torsion 1 2 3 7 -178.47777 -0.00001
64 Torsion 1 2 12 23 -31.75391 -0.00002
65 Torsion 1 2 12 24 148.83025 -0.00003
66 Torsion 1 6 5 4 2.81113 0.00000
67 Torsion 1 6 5 8 -177.41279 -0.00001
68 Torsion 1 6 14 18 141.29155 0.00000
69 Torsion 1 6 14 19 -40.81973 0.00002
70 Torsion 1 9 10 15 101.41489 0.00000
71 Torsion 1 9 10 16 -19.21195 0.00003
72 Torsion 1 9 10 17 -137.25232 0.00001
73 Torsion 1 9 11 20 9.80996 0.00002
74 Torsion 1 9 11 21 -171.53645 -0.00002
75 Torsion 2 1 6 5 -2.59534 0.00000
76 Torsion 2 1 6 14 177.12939 -0.00002
77 Torsion 2 1 9 10 -77.34538 0.00004
78 Torsion 2 1 9 11 88.68760 0.00005
79 Torsion 2 3 4 5 -1.95083 0.00000
80 Torsion 2 3 4 13 178.40277 -0.00001
81 Torsion 3 2 1 6 0.08518 0.00001
82 Torsion 3 2 1 9 -179.89382 -0.00001
83 Torsion 3 2 12 23 148.52901 0.00000
84 Torsion 3 2 12 24 -30.88683 -0.00001
85 Torsion 3 4 5 6 -0.42291 0.00001
86 Torsion 3 4 5 8 179.80707 0.00001
87 Torsion 3 4 13 22 -178.63826 0.00000
88 Torsion 4 3 2 12 -178.14471 -0.00003
89 Torsion 4 5 6 14 -176.92563 0.00001
90 Torsion 5 4 3 7 178.67289 -0.00001
91 Torsion 5 4 13 22 1.72918 -0.00001
92 Torsion 5 6 1 9 177.38419 0.00002
93 Torsion 5 6 14 18 -38.96456 -0.00001
94 Torsion 5 6 14 19 138.92416 0.00001
95 Torsion 6 1 2 12 -179.61146 0.00004
96 Torsion 6 1 9 10 102.67682 0.00001
97 Torsion 6 1 9 11 -91.29020 0.00003
98 Torsion 6 5 4 13 179.20161 0.00002
99 Torsion 7 3 2 12 1.23375 -0.00003
100 Torsion 7 3 4 13 -0.97352 -0.00002
101 Torsion 8 5 4 13 -0.56841 0.00003
102 Torsion 8 5 6 14 2.85045 0.00000
103 Torsion 9 1 2 12 0.40954 0.00002
104 Torsion 9 1 6 14 -2.89108 0.00000
105 Torsion 10 9 11 20 176.68899 0.00002
106 Torsion 10 9 11 21 -4.65742 -0.00001
107 Torsion 11 9 10 15 -64.47644 -0.00003
108 Torsion 11 9 10 16 174.89672 0.00000
109 Torsion 11 9 10 17 56.85635 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.29905E-07
Largest S eigenvalue : 6.06785E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.30D-07 5.27D-07 5.39D-07 2.08D-06 4.14D-06 6.07D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 11543.8
Time prior to 1st pass: 11543.8
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317641971 -2.44D+03 4.71D-05 1.95D-04 11569.1
d= 0,ls=0.0,diis 2 -1015.9317924353 -2.82D-05 6.49D-06 3.48D-06 11590.9
d= 0,ls=0.0,diis 3 -1015.9317923447 9.06D-08 4.60D-06 6.33D-06 11612.6
Total DFT energy = -1015.931792344689
One electron energy = -4216.692142438142
Coulomb energy = 1904.363688968651
Exchange-Corr. energy = -127.865655823140
Nuclear repulsion energy = 1424.262316947941
Numeric. integr. density = 131.999996823610
Total iterative time = 68.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023596D+01
MO Center= -4.1D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565248 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273984D+00
MO Center= 2.1D+00, -4.3D-02, -8.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.373189 14 N s 404 0.254189 18 O s
433 0.254858 19 O s 349 0.166736 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273223D+00
MO Center= -2.3D+00, 2.8D-01, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.373064 12 N s 530 0.255855 23 O s
559 0.252537 24 O s 291 0.161686 12 N s
534 0.151120 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262476D+00
MO Center= 4.9D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400390 11 N s 491 0.250415 21 O s
462 0.239611 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130061D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505035 13 O s 320 0.349275 13 O s
312 -0.171464 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101586D+00
MO Center= 2.5D+00, -6.6D-02, -1.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.354056 18 O s 433 -0.354004 19 O s
408 0.243097 18 O s 437 -0.242885 19 O s
347 -0.155925 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100430D+00
MO Center= -2.7D+00, 3.2D-01, 6.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.354169 24 O s 530 -0.351734 23 O s
534 -0.248245 23 O s 563 0.246486 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080904D+00
MO Center= 5.7D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350604 21 O s 462 -0.347506 20 O s
466 -0.256545 20 O s 495 0.253620 21 O s
260 0.203005 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015592D+00
MO Center= 9.8D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401846 9 N s 204 0.242417 9 N s
6 0.179603 1 C s
Vector 27 Occ=2.000000D+00 E=-9.414491D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220797 6 C s 35 0.213538 2 C s
122 0.184923 5 C s 64 0.179852 3 C s
200 -0.156481 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768301D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262636 2 C s 151 -0.256018 6 C s
64 0.164386 3 C s 353 0.165158 14 N s
295 -0.162629 12 N s 122 -0.156543 5 C s
Vector 29 Occ=2.000000D+00 E=-8.348555D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278939 4 C s 6 -0.179612 1 C s
122 0.171953 5 C s 64 0.170555 3 C s
Vector 30 Occ=2.000000D+00 E=-7.734946D-01
MO Center= -1.4D-03, 9.2D-01, -3.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.191775 11 N s 6 -0.185515 1 C s
229 -0.178956 10 C s
Vector 31 Occ=2.000000D+00 E=-7.702101D-01
MO Center= -2.4D-01, 1.2D+00, -5.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.320981 10 C s 6 -0.180443 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563410D-01
MO Center= 4.5D-02, -1.5D+00, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280372 5 C s 64 -0.261323 3 C s
345 -0.161449 14 N s
Vector 33 Occ=2.000000D+00 E=-6.989357D-01
MO Center= -4.5D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217809 4 C s 318 0.157630 13 O py
Vector 34 Occ=2.000000D+00 E=-6.490850D-01
MO Center= -2.3D-01, -6.0D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.144114 1 C py 287 -0.143961 12 N s
151 -0.137332 6 C s
Vector 35 Occ=2.000000D+00 E=-6.391275D-01
MO Center= 1.9D-01, -2.7D-01, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.219081 14 N s 408 -0.170827 18 O s
404 -0.166473 18 O s 437 -0.165051 19 O s
433 -0.160298 19 O s
Vector 36 Occ=2.000000D+00 E=-6.188052D-01
MO Center= 6.2D-02, -9.5D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154363 19 O s
Vector 37 Occ=2.000000D+00 E=-5.974423D-01
MO Center= -3.3D-01, -3.7D-01, -8.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.212776 9 N s 534 -0.173329 23 O s
266 -0.153503 11 N s 530 -0.150975 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867918D-01
MO Center= 5.5D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.310002 9 N s 466 -0.258358 20 O s
462 -0.238084 20 O s 258 0.233587 11 N s
495 -0.228445 21 O s 491 -0.204994 21 O s
266 -0.197672 11 N s 262 0.154694 11 N s
Vector 39 Occ=2.000000D+00 E=-5.801508D-01
MO Center= 2.8D-02, -5.1D-03, -2.7D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.191782 9 N s 353 0.163788 14 N s
290 0.154492 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.733038D-01
MO Center= -7.4D-01, -3.1D-01, 3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.203760 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.669113D-01
MO Center= 1.1D-01, 1.3D+00, 7.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271708 11 N px 255 0.179165 11 N px
263 0.165860 11 N px
Vector 42 Occ=2.000000D+00 E=-5.635392D-01
MO Center= 1.7D+00, -1.4D-01, -7.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241246 14 N pz 435 0.168950 19 O py
408 -0.163762 18 O s 437 0.164538 19 O s
344 0.158772 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583959D-01
MO Center= -1.9D+00, -6.9D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237868 24 O s 559 0.200601 24 O s
288 0.180422 12 N px 560 -0.170658 24 O px
Vector 44 Occ=2.000000D+00 E=-5.546366D-01
MO Center= -6.0D-02, 1.6D+00, 3.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178283 21 O s
Vector 45 Occ=2.000000D+00 E=-5.491390D-01
MO Center= 9.8D-01, -8.3D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202946 14 N py 437 -0.188892 19 O s
408 0.163514 18 O s
Vector 46 Occ=2.000000D+00 E=-5.310986D-01
MO Center= 6.3D-02, -3.6D-01, 6.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.162836 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159332D-01
MO Center= -2.5D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.169092 20 O s 495 -0.165874 21 O s
260 0.156523 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870525D-01
MO Center= -5.7D-01, -4.1D-01, -1.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.154988 3 C py
Vector 49 Occ=2.000000D+00 E=-4.804055D-01
MO Center= -3.2D-01, -2.4D+00, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.229681 13 O pz 101 -0.214652 4 C s
16 -0.206984 1 C py 96 0.198975 4 C pz
323 0.199744 13 O pz 266 0.188445 11 N s
315 0.156470 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.721151D-01
MO Center= -6.9D-02, -9.0D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.137466 10 C px 65 0.136132 3 C px
186 0.129227 8 H s
Vector 51 Occ=2.000000D+00 E=-4.575939D-01
MO Center= -3.7D-01, 1.1D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.192112 10 C px 370 -0.169581 15 H s
Vector 52 Occ=2.000000D+00 E=-4.439480D-01
MO Center= -2.2D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222677 10 C py 380 -0.205006 16 H s
266 0.172794 11 N s 390 0.171662 17 H s
227 0.159517 10 C py 235 0.151422 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360535D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255136 13 O px 320 -0.221278 13 O s
321 0.200309 13 O px 313 0.178782 13 O px
94 -0.169275 4 C px 98 -0.161548 4 C px
Vector 54 Occ=2.000000D+00 E=-4.147357D-01
MO Center= -1.9D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.261139 11 N s 319 -0.224248 13 O pz
101 -0.209810 4 C s 323 -0.199745 13 O pz
16 -0.189753 1 C py 9 0.159677 1 C pz
154 0.155379 6 C pz 315 -0.153133 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.611937D-01
MO Center= -7.1D-04, -6.1D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.193307 18 O py 561 0.177991 24 O py
410 0.175362 18 O py 565 0.162345 24 O py
Vector 56 Occ=2.000000D+00 E=-3.568919D-01
MO Center= 2.2D+00, 1.7D-01, -9.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.322448 1 C py 101 0.244854 4 C s
436 0.244436 19 O pz 440 0.226169 19 O pz
407 -0.220280 18 O pz 160 -0.218239 6 C px
411 -0.196029 18 O pz 155 -0.168619 6 C s
432 0.168658 19 O pz 406 -0.155947 18 O py
Vector 57 Occ=2.000000D+00 E=-3.555683D-01
MO Center= -1.9D+00, 5.2D-01, 5.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.226185 23 O pz 531 -0.214022 23 O px
537 0.210381 23 O pz 535 -0.201074 23 O px
529 0.156799 23 O pz 527 -0.150139 23 O px
562 -0.150576 24 O pz
Vector 58 Occ=2.000000D+00 E=-3.527341D-01
MO Center= -1.4D+00, 3.8D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.221432 12 N s 562 0.206445 24 O pz
44 0.204797 2 C px 566 0.190760 24 O pz
16 0.188942 1 C py 434 0.177538 19 O px
45 -0.171835 2 C py 438 0.164532 19 O px
533 -0.157664 23 O pz 353 0.152243 14 N s
Vector 59 Occ=2.000000D+00 E=-3.500824D-01
MO Center= 9.1D-01, 2.2D-01, -5.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.228239 19 O px 438 0.212924 19 O px
160 -0.172844 6 C px 430 0.159861 19 O px
407 -0.154323 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.446814D-01
MO Center= 4.7D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.407960 9 N s 494 0.281167 21 O pz
498 0.255668 21 O pz 16 -0.225112 1 C py
465 0.211481 20 O pz 490 0.197147 21 O pz
101 -0.187636 4 C s 469 0.182730 20 O pz
461 0.151625 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.362017D-01
MO Center= -4.2D-01, -3.9D-02, -7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.217938 24 O py 565 0.196745 24 O py
531 0.179868 23 O px 406 -0.173875 18 O py
535 0.168424 23 O px 410 -0.154433 18 O py
557 0.151678 24 O py
Vector 62 Occ=2.000000D+00 E=-3.280503D-01
MO Center= 4.0D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.284993 20 O px 492 -0.284430 21 O px
467 0.258785 20 O px 496 -0.257422 21 O px
459 0.196161 20 O px 488 -0.195712 21 O px
101 -0.167630 4 C s 208 0.159706 9 N s
16 -0.151559 1 C py
Vector 63 Occ=2.000000D+00 E=-3.202013D-01
MO Center= 5.9D-02, -6.6D-01, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.158456 5 C pz 266 0.158469 11 N s
434 -0.157300 19 O px 38 -0.154565 2 C pz
438 -0.151315 19 O px
Vector 64 Occ=2.000000D+00 E=-3.180089D-01
MO Center= 3.4D-01, 7.8D-01, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.239940 20 O py 468 0.213653 20 O py
494 -0.210292 21 O pz 266 -0.203889 11 N s
10 0.200562 1 C s 498 -0.197675 21 O pz
460 0.168479 20 O py 469 0.162610 20 O pz
208 0.151743 9 N s
Vector 65 Occ=2.000000D+00 E=-2.976759D-01
MO Center= 8.9D-02, 1.2D+00, 2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.310957 9 N px 205 0.304380 9 N px
197 0.209429 9 N px 11 -0.166121 1 C px
Vector 66 Occ=2.000000D+00 E=-2.918678D-01
MO Center= 2.8D-02, -3.6D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.176534 1 C pz 319 0.168850 13 O pz
494 -0.163961 21 O pz 323 0.161956 13 O pz
498 -0.156905 21 O pz 464 0.151504 20 O py
13 0.150359 1 C pz
Vector 67 Occ=0.000000D+00 E=-1.326717D-01
MO Center= -8.1D-01, -5.2D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.290659 1 C py 101 0.218962 4 C s
294 -0.215307 12 N pz 129 -0.192164 5 C pz
290 -0.190837 12 N pz 266 -0.186979 11 N s
71 0.182711 3 C pz 537 0.173439 23 O pz
133 -0.169111 5 C pz 566 0.167761 24 O pz
Vector 68 Occ=0.000000D+00 E=-1.251546D-01
MO Center= 6.6D-01, -9.7D-02, -4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.238039 14 N pz 13 -0.224651 1 C pz
16 -0.223712 1 C py 348 0.207080 14 N pz
101 -0.204853 4 C s 411 -0.185775 18 O pz
440 -0.173185 19 O pz 266 0.170206 11 N s
294 0.169826 12 N pz 210 -0.164189 9 N py
Vector 69 Occ=0.000000D+00 E=-6.563229D-02
MO Center= 4.9D-01, 1.5D+00, 9.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.466782 14 N s 263 0.400298 11 N px
259 0.338332 11 N px 160 -0.248258 6 C px
496 -0.244202 21 O px 467 -0.237485 20 O px
255 0.226595 11 N px 295 -0.218688 12 N s
492 -0.208243 21 O px 392 -0.204537 17 H s
Vector 70 Occ=0.000000D+00 E=-6.135693D-02
MO Center= 2.3D-01, -6.8D-01, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.389605 1 C py 17 -0.339622 1 C pz
100 -0.336193 4 C pz 208 -0.289083 9 N s
160 -0.281021 6 C px 162 0.270529 6 C pz
266 0.257851 11 N s 96 -0.234271 4 C pz
13 -0.232567 1 C pz 101 0.224536 4 C s
Vector 71 Occ=0.000000D+00 E=-5.552372D-02
MO Center= -5.7D-01, -8.1D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.485834 6 C pz 133 -0.463874 5 C pz
42 -0.341801 2 C pz 46 -0.312519 2 C pz
353 0.293078 14 N s 129 -0.267298 5 C pz
158 0.259734 6 C pz 38 -0.223574 2 C pz
294 0.213568 12 N pz 75 0.212076 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.071427D-02
MO Center= 9.1D-01, -4.6D+00, -7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.226814 8 H s 518 1.072250 22 H s
131 -0.881257 5 C px 101 -0.671425 4 C s
517 0.626918 22 H s 160 0.548517 6 C px
103 0.511023 4 C py 295 -0.508693 12 N s
44 -0.455662 2 C px 97 -0.422301 4 C s
Vector 73 Occ=0.000000D+00 E=-1.205598D-02
MO Center= -8.9D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.171839 10 C s 382 -2.156522 16 H s
178 -1.275340 7 H s 208 -1.277305 9 N s
233 1.096182 10 C s 73 -0.999397 3 C px
353 0.854124 14 N s 160 -0.842096 6 C px
44 0.820292 2 C px 392 -0.733862 17 H s
Vector 74 Occ=0.000000D+00 E= 2.346683D-03
MO Center= 6.3D-01, -2.0D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.578881 8 H s 131 -2.837585 5 C px
178 -2.576279 7 H s 73 -2.522399 3 C px
16 -2.302698 1 C py 101 -1.889437 4 C s
15 -1.680097 1 C px 208 1.594485 9 N s
237 -1.590067 10 C s 160 1.490458 6 C px
Vector 75 Occ=0.000000D+00 E= 5.976225D-03
MO Center= -2.3D+00, -1.9D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.977862 7 H s 73 2.766198 3 C px
72 -1.506897 3 C s 44 -1.409170 2 C px
15 1.395572 1 C px 101 -1.157342 4 C s
382 -1.139916 16 H s 353 1.058252 14 N s
131 1.024814 5 C px 74 0.962007 3 C py
Vector 76 Occ=0.000000D+00 E= 1.102865D-02
MO Center= 2.4D-01, 4.0D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.776969 10 C s 188 3.261250 8 H s
160 2.737549 6 C px 131 -2.651580 5 C px
353 -1.792628 14 N s 372 -1.517220 15 H s
392 -1.435715 17 H s 295 -1.377139 12 N s
103 -1.353662 4 C py 518 -1.343433 22 H s
Vector 77 Occ=0.000000D+00 E= 2.727851D-02
MO Center= 2.3D-01, 7.3D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.083938 16 H s 295 2.502927 12 N s
208 -2.081471 9 N s 17 2.050632 1 C pz
392 -1.826293 17 H s 46 -1.514991 2 C pz
160 -1.430901 6 C px 211 -1.385643 9 N pz
269 -1.345717 11 N pz 372 -1.236381 15 H s
Vector 78 Occ=0.000000D+00 E= 3.316808D-02
MO Center= -3.2D-01, 5.9D-01, -9.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.026924 2 C px 160 2.851257 6 C px
295 2.764020 12 N s 392 2.538780 17 H s
353 -2.005388 14 N s 45 -1.917377 2 C py
372 -1.922081 15 H s 178 1.569375 7 H s
188 -1.546299 8 H s 103 -1.040613 4 C py
Vector 79 Occ=0.000000D+00 E= 3.793602D-02
MO Center= -6.1D-01, -1.2D-01, -6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.335622 15 H s 16 1.832030 1 C py
162 1.830081 6 C pz 382 -1.543994 16 H s
133 -1.533163 5 C pz 101 1.505658 4 C s
295 -1.245907 12 N s 46 1.141430 2 C pz
208 -1.138090 9 N s 45 1.043836 2 C py
Vector 80 Occ=0.000000D+00 E= 5.016721D-02
MO Center= -4.0D-01, 2.6D-02, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.336379 10 C s 103 3.709769 4 C py
44 -3.234726 2 C px 101 -3.011508 4 C s
132 -2.860795 5 C py 16 -2.686018 1 C py
188 -2.234409 8 H s 15 2.193681 1 C px
518 2.068467 22 H s 372 -1.962455 15 H s
Vector 81 Occ=0.000000D+00 E= 5.619712D-02
MO Center= 3.7D-01, -2.4D+00, -9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.549495 6 C px 15 -2.780409 1 C px
132 2.632869 5 C py 518 2.432565 22 H s
103 2.357541 4 C py 372 2.332437 15 H s
44 2.239099 2 C px 392 -2.230740 17 H s
208 1.978707 9 N s 324 1.788987 13 O s
Vector 82 Occ=0.000000D+00 E= 6.043219D-02
MO Center= 2.6D-01, -6.2D-01, -8.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.063442 6 C px 188 -3.247706 8 H s
353 -3.258189 14 N s 16 -2.946648 1 C py
208 2.909645 9 N s 237 2.904196 10 C s
392 -2.560188 17 H s 15 -2.524036 1 C px
178 -2.296599 7 H s 43 2.149082 2 C s
Vector 83 Occ=0.000000D+00 E= 6.759555D-02
MO Center= -8.7D-01, -1.2D+00, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.898892 1 C py 295 -3.789762 12 N s
237 -3.751674 10 C s 266 -3.372350 11 N s
101 3.216859 4 C s 103 3.044616 4 C py
44 -2.974167 2 C px 162 2.892130 6 C pz
46 2.691154 2 C pz 45 2.518465 2 C py
Vector 84 Occ=0.000000D+00 E= 7.092853D-02
MO Center= -8.4D-02, -8.3D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.607048 1 C py 295 -3.114532 12 N s
353 1.957564 14 N s 372 -1.938139 15 H s
103 1.874397 4 C py 46 1.844961 2 C pz
101 1.781608 4 C s 162 1.641202 6 C pz
208 -1.629146 9 N s 75 -1.561675 3 C pz
Vector 85 Occ=0.000000D+00 E= 7.446810D-02
MO Center= 9.5D-02, -1.2D+00, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.773597 5 C py 295 -2.997831 12 N s
188 2.975924 8 H s 266 -2.674567 11 N s
44 -2.547534 2 C px 16 2.394058 1 C py
392 2.370385 17 H s 101 2.329528 4 C s
382 -2.273258 16 H s 161 -2.184341 6 C py
Vector 86 Occ=0.000000D+00 E= 8.184393D-02
MO Center= -4.1D-02, 1.2D-01, -4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.477107 1 C py 160 -4.582246 6 C px
208 -3.285331 9 N s 101 2.995801 4 C s
73 -2.404912 3 C px 178 -2.326862 7 H s
382 2.210085 16 H s 132 2.194398 5 C py
103 2.006873 4 C py 43 -1.720762 2 C s
Vector 87 Occ=0.000000D+00 E= 8.749308D-02
MO Center= -1.4D-02, -1.1D+00, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.513282 10 C s 16 -5.111915 1 C py
101 -4.057968 4 C s 208 -3.358075 9 N s
104 2.651143 4 C pz 266 2.364805 11 N s
239 -2.021034 10 C py 17 1.800129 1 C pz
269 -1.700741 11 N pz 178 -1.618024 7 H s
Vector 88 Occ=0.000000D+00 E= 8.978065D-02
MO Center= -8.2D-01, -1.0D+00, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 4.488230 12 N s 353 -4.486067 14 N s
131 -3.748263 5 C px 160 3.480757 6 C px
237 -3.170010 10 C s 162 -3.141185 6 C pz
188 3.066951 8 H s 567 -3.067745 24 O s
208 2.678388 9 N s 102 2.534947 4 C px
Vector 89 Occ=0.000000D+00 E= 9.413916D-02
MO Center= 3.3D-01, -1.2D+00, -6.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.622875 1 C py 101 7.612433 4 C s
353 -7.152923 14 N s 266 -6.848781 11 N s
188 -6.481696 8 H s 103 6.224841 4 C py
208 -6.154678 9 N s 131 4.924490 5 C px
44 4.739806 2 C px 161 3.746296 6 C py
Vector 90 Occ=0.000000D+00 E= 9.825276D-02
MO Center= -5.7D-01, -2.2D-01, -8.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.218227 10 C s 15 -6.137432 1 C px
16 -5.729271 1 C py 73 -4.688201 3 C px
101 -4.574358 4 C s 178 -4.544962 7 H s
131 -4.380039 5 C px 160 4.183082 6 C px
74 -3.921241 3 C py 44 3.479258 2 C px
Vector 91 Occ=0.000000D+00 E= 1.032464D-01
MO Center= 1.2D-01, -1.3D+00, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.186812 5 C px 73 6.833222 3 C px
178 5.867998 7 H s 188 -5.367157 8 H s
160 -3.717351 6 C px 74 3.392472 3 C py
102 -3.321472 4 C px 15 3.154038 1 C px
208 -2.981015 9 N s 16 2.801957 1 C py
Vector 92 Occ=0.000000D+00 E= 1.070895D-01
MO Center= 2.9D-01, 9.9D-02, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.953009 18 O s 266 4.056237 11 N s
295 3.181229 12 N s 353 -3.127530 14 N s
237 -2.848123 10 C s 101 -2.831592 4 C s
354 -2.730186 14 N px 355 2.441407 14 N py
46 -2.419981 2 C pz 470 -2.262149 20 O s
Vector 93 Occ=0.000000D+00 E= 1.110095D-01
MO Center= -9.0D-01, -7.0D-02, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.507025 10 C s 16 5.781105 1 C py
101 5.313813 4 C s 266 -4.683770 11 N s
74 4.536718 3 C py 178 4.177147 7 H s
211 4.092449 9 N pz 73 3.757679 3 C px
295 3.669731 12 N s 103 -3.567240 4 C py
Vector 94 Occ=0.000000D+00 E= 1.151257D-01
MO Center= -5.7D-01, -7.5D-01, -3.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.384576 10 C s 131 -6.304512 5 C px
101 -5.999199 4 C s 160 5.767153 6 C px
178 5.275030 7 H s 188 5.152164 8 H s
208 -4.738111 9 N s 14 -4.377821 1 C s
295 -4.036691 12 N s 266 3.941135 11 N s
Vector 95 Occ=0.000000D+00 E= 1.167816D-01
MO Center= -2.4D-01, 3.5D-01, -4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.366753 10 C s 266 -3.937415 11 N s
268 3.838433 11 N py 382 -3.747418 16 H s
295 -3.480734 12 N s 499 -3.167660 21 O s
211 3.013229 9 N pz 17 2.825326 1 C pz
45 2.811051 2 C py 103 2.757679 4 C py
Vector 96 Occ=0.000000D+00 E= 1.230795D-01
MO Center= 4.4D-01, 4.8D-02, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 5.059805 20 O s 268 4.977907 11 N py
353 4.905691 14 N s 237 -4.555474 10 C s
101 4.516600 4 C s 16 4.287345 1 C py
160 -3.972885 6 C px 15 3.548495 1 C px
499 -3.491201 21 O s 266 -3.218705 11 N s
Vector 97 Occ=0.000000D+00 E= 1.300381D-01
MO Center= -3.7D-01, 9.6D-01, -7.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.240707 9 N s 17 -7.742591 1 C pz
16 -6.124191 1 C py 46 6.019202 2 C pz
266 -5.969996 11 N s 162 5.374274 6 C pz
382 -5.014089 16 H s 75 -4.299018 3 C pz
372 4.294511 15 H s 101 -3.928787 4 C s
Vector 98 Occ=0.000000D+00 E= 1.341753D-01
MO Center= 9.7D-02, 4.9D-01, -6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.421608 1 C py 101 16.798655 4 C s
237 -9.311822 10 C s 160 -8.153151 6 C px
208 -7.967841 9 N s 266 -7.160489 11 N s
132 6.798811 5 C py 159 -4.943100 6 C s
43 -4.708780 2 C s 295 4.615731 12 N s
Vector 99 Occ=0.000000D+00 E= 1.355701D-01
MO Center= -1.0D+00, -5.3D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.107859 2 C px 567 -5.754274 24 O s
15 -5.537272 1 C px 73 -5.102001 3 C px
103 -5.032117 4 C py 45 -4.784727 2 C py
237 4.658036 10 C s 538 4.625962 23 O s
132 4.589524 5 C py 296 -4.442385 12 N px
Vector 100 Occ=0.000000D+00 E= 1.368290D-01
MO Center= -2.2D-01, 6.0D-01, -1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.241796 11 N s 101 -10.980087 4 C s
16 -10.840277 1 C py 208 -7.864884 9 N s
382 5.409880 16 H s 162 5.103588 6 C pz
44 -4.920845 2 C px 269 -4.475001 11 N pz
237 4.374852 10 C s 159 4.095276 6 C s
Vector 101 Occ=0.000000D+00 E= 1.468990D-01
MO Center= -6.1D-01, 8.2D-01, -3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.123720 1 C py 208 -10.680479 9 N s
160 -10.527945 6 C px 101 9.307488 4 C s
353 8.582993 14 N s 237 -7.840289 10 C s
15 6.914879 1 C px 74 5.156638 3 C py
43 -4.813543 2 C s 131 4.059752 5 C px
Vector 102 Occ=0.000000D+00 E= 1.487654D-01
MO Center= -3.4D-01, -3.3D-01, -3.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.070506 1 C py 101 10.177155 4 C s
44 9.338305 2 C px 15 -8.389019 1 C px
132 7.109494 5 C py 237 -6.988918 10 C s
266 -6.191549 11 N s 160 6.070110 6 C px
102 5.926524 4 C px 159 -5.330046 6 C s
Vector 103 Occ=0.000000D+00 E= 1.553453D-01
MO Center= -3.2D-04, -1.1D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.490252 14 N s 160 -7.202160 6 C px
208 -5.958988 9 N s 266 5.752245 11 N s
470 5.512593 20 O s 499 -5.373927 21 O s
268 5.249011 11 N py 103 4.880926 4 C py
131 4.576219 5 C px 237 -3.685813 10 C s
Vector 104 Occ=0.000000D+00 E= 1.557118D-01
MO Center= 1.5D-01, -3.0D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.092507 11 N s 208 -6.882935 9 N s
44 6.553864 2 C px 237 -6.478229 10 C s
15 -4.810815 1 C px 295 4.627030 12 N s
567 -4.648544 24 O s 353 4.536839 14 N s
46 3.633054 2 C pz 73 -3.527897 3 C px
Vector 105 Occ=0.000000D+00 E= 1.578706D-01
MO Center= 3.0D-01, 6.2D-01, -9.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.979231 2 C py 16 -6.794951 1 C py
101 -5.547302 4 C s 441 -5.516993 19 O s
74 -5.316836 3 C py 392 -4.778037 17 H s
43 4.358817 2 C s 132 -4.175842 5 C py
44 -3.958693 2 C px 353 3.954193 14 N s
Vector 106 Occ=0.000000D+00 E= 1.663157D-01
MO Center= -2.4D-01, 2.0D-01, -3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.271147 1 C py 101 14.130321 4 C s
295 -9.792483 12 N s 266 -9.274636 11 N s
74 8.311798 3 C py 132 7.872746 5 C py
160 -5.920700 6 C px 103 -5.373831 4 C py
237 -5.240303 10 C s 441 -5.075036 19 O s
Vector 107 Occ=0.000000D+00 E= 1.720624D-01
MO Center= 7.5D-01, 3.5D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.905129 18 O s 46 -5.845301 2 C pz
266 4.873911 11 N s 208 -4.767514 9 N s
538 -4.783518 23 O s 355 4.237658 14 N py
441 -4.005847 19 O s 237 -3.852619 10 C s
295 3.437283 12 N s 354 -3.431656 14 N px
Vector 108 Occ=0.000000D+00 E= 1.773954D-01
MO Center= -7.2D-01, -8.4D-02, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.646821 6 C px 208 11.655384 9 N s
353 -10.010659 14 N s 266 -9.043745 11 N s
17 -6.453741 1 C pz 211 4.877341 9 N pz
15 -4.843040 1 C px 412 3.944987 18 O s
268 3.864699 11 N py 45 -3.703446 2 C py
Vector 109 Occ=0.000000D+00 E= 1.812319D-01
MO Center= -5.1D-01, -9.9D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 21.718988 12 N s 44 14.515918 2 C px
45 -10.053570 2 C py 46 -8.589831 2 C pz
74 7.522065 3 C py 103 -7.415999 4 C py
17 6.970221 1 C pz 162 -5.956942 6 C pz
353 -5.585299 14 N s 159 -5.419557 6 C s
Vector 110 Occ=0.000000D+00 E= 1.821433D-01
MO Center= -1.7D-01, -9.3D-01, -5.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 15.131338 12 N s 266 -14.505760 11 N s
16 12.101834 1 C py 101 11.223991 4 C s
44 9.961471 2 C px 103 8.165467 4 C py
237 -7.999419 10 C s 131 5.484702 5 C px
159 -5.351133 6 C s 43 -5.024622 2 C s
Vector 111 Occ=0.000000D+00 E= 1.853283D-01
MO Center= -2.8D-01, -7.6D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.333015 1 C py 208 -10.721916 9 N s
17 10.220749 1 C pz 15 8.967715 1 C px
160 -8.644931 6 C px 101 8.529522 4 C s
46 -6.737919 2 C pz 44 -5.975301 2 C px
162 -5.591721 6 C pz 355 -5.021546 14 N py
Vector 112 Occ=0.000000D+00 E= 1.863129D-01
MO Center= -1.9D-01, -6.0D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.925159 14 N s 160 -10.707199 6 C px
162 8.216946 6 C pz 161 -6.426054 6 C py
132 5.288530 5 C py 441 -5.049924 19 O s
17 -4.976458 1 C pz 74 4.538823 3 C py
43 -4.508053 2 C s 295 -4.476545 12 N s
Vector 113 Occ=0.000000D+00 E= 1.963315D-01
MO Center= -1.5D-01, 6.2D-01, -4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.451995 10 C s 266 13.489811 11 N s
101 -12.358028 4 C s 16 -11.675279 1 C py
160 11.385288 6 C px 208 -11.198597 9 N s
353 -10.880881 14 N s 162 -7.986045 6 C pz
132 -6.353760 5 C py 17 5.927970 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085731D-01
MO Center= 7.4D-01, -2.8D-01, -5.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.383794 1 C py 101 18.777900 4 C s
353 -17.190429 14 N s 266 -12.392970 11 N s
237 -10.555388 10 C s 132 8.220678 5 C py
72 8.021464 3 C s 295 -7.820815 12 N s
268 7.329128 11 N py 14 7.197660 1 C s
Vector 115 Occ=0.000000D+00 E= 2.098272D-01
MO Center= 2.4D-01, -3.8D-02, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.987469 1 C py 101 7.031553 4 C s
208 -6.415360 9 N s 160 -5.351077 6 C px
237 -4.409828 10 C s 74 4.135178 3 C py
15 3.972599 1 C px 355 -3.503137 14 N py
132 3.430446 5 C py 382 -3.205770 16 H s
Vector 116 Occ=0.000000D+00 E= 2.144290D-01
MO Center= -8.7D-02, -1.9D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.834997 1 C pz 16 -7.851197 1 C py
295 -6.726341 12 N s 101 -6.657554 4 C s
46 -5.846669 2 C pz 266 5.867945 11 N s
162 -5.534232 6 C pz 44 -5.172246 2 C px
353 4.953305 14 N s 160 -3.899855 6 C px
Vector 117 Occ=0.000000D+00 E= 2.189851D-01
MO Center= 3.0D-01, -6.8D-01, -8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.604600 2 C px 295 10.028717 12 N s
15 -7.049121 1 C px 16 5.974651 1 C py
45 -5.732475 2 C py 188 -5.171293 8 H s
159 -5.137113 6 C s 131 5.020988 5 C px
567 -4.658669 24 O s 160 4.601265 6 C px
Vector 118 Occ=0.000000D+00 E= 2.244546D-01
MO Center= -3.7D-03, -3.9D-01, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.962764 1 C py 101 12.432343 4 C s
44 8.800267 2 C px 266 -7.690451 11 N s
74 7.098950 3 C py 353 6.726587 14 N s
237 -6.191739 10 C s 159 -5.695204 6 C s
208 -5.033301 9 N s 162 5.005003 6 C pz
Vector 119 Occ=0.000000D+00 E= 2.276828D-01
MO Center= -3.7D-02, -1.8D-01, -3.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.708574 1 C pz 16 -7.450689 1 C py
46 -7.460635 2 C pz 266 7.438652 11 N s
15 6.684706 1 C px 101 -5.541306 4 C s
160 -4.984544 6 C px 159 4.692760 6 C s
178 -4.523436 7 H s 44 -4.463959 2 C px
Vector 120 Occ=0.000000D+00 E= 2.313694D-01
MO Center= -3.6D-01, 5.0D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.856999 14 N s 237 8.267522 10 C s
160 -8.217543 6 C px 17 -5.435421 1 C pz
161 -5.139042 6 C py 470 -5.076941 20 O s
16 -4.870143 1 C py 162 4.825323 6 C pz
295 4.651037 12 N s 268 -4.527554 11 N py
Vector 121 Occ=0.000000D+00 E= 2.394523D-01
MO Center= -2.1D-01, -8.8D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.343500 6 C px 16 -10.345293 1 C py
353 -9.156660 14 N s 15 -9.061727 1 C px
101 -7.973634 4 C s 131 -6.573138 5 C px
43 5.970811 2 C s 161 4.521809 6 C py
44 3.971329 2 C px 132 -3.563770 5 C py
Vector 122 Occ=0.000000D+00 E= 2.428772D-01
MO Center= -6.4D-01, -1.2D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.317520 1 C py 237 -11.901041 10 C s
45 9.916919 2 C py 101 9.716980 4 C s
103 8.785584 4 C py 132 6.071059 5 C py
208 -5.781046 9 N s 297 -5.756681 12 N py
74 -4.786533 3 C py 162 3.974377 6 C pz
Vector 123 Occ=0.000000D+00 E= 2.497428D-01
MO Center= -7.6D-01, 2.3D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.364122 2 C px 16 10.293746 1 C py
101 10.302513 4 C s 15 -10.205073 1 C px
237 -8.584050 10 C s 73 -6.812086 3 C px
132 5.570991 5 C py 266 -5.385152 11 N s
17 -4.658961 1 C pz 72 4.486335 3 C s
Vector 124 Occ=0.000000D+00 E= 2.516130D-01
MO Center= -6.4D-01, -3.7D-02, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.779332 10 C s 17 9.688849 1 C pz
162 -8.245985 6 C pz 16 -7.831129 1 C py
297 -7.418651 12 N py 101 -7.102552 4 C s
295 -6.896896 12 N s 538 6.770985 23 O s
160 5.493478 6 C px 74 -5.409959 3 C py
Vector 125 Occ=0.000000D+00 E= 2.582304D-01
MO Center= 3.3D-01, -8.9D-01, -4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.299794 11 N s 16 -11.505998 1 C py
101 -11.392457 4 C s 132 -10.561062 5 C py
237 -8.205008 10 C s 17 -7.453359 1 C pz
43 6.864747 2 C s 74 -6.172395 3 C py
159 5.841548 6 C s 160 5.264911 6 C px
Vector 126 Occ=0.000000D+00 E= 2.603251D-01
MO Center= 8.0D-02, -2.0D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.945866 1 C py 101 23.911920 4 C s
208 -20.773734 9 N s 17 13.796143 1 C pz
160 -12.526227 6 C px 237 -11.241926 10 C s
15 11.110509 1 C px 131 10.675002 5 C px
74 10.473577 3 C py 46 -9.876236 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.622011D-01
MO Center= -2.3D-01, -7.1D-01, 1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.237447 1 C py 101 12.780398 4 C s
295 -8.902469 12 N s 266 -8.674661 11 N s
237 -8.422543 10 C s 132 6.633191 5 C py
45 6.187385 2 C py 15 -5.802131 1 C px
102 4.745426 4 C px 103 4.663467 4 C py
Vector 128 Occ=0.000000D+00 E= 2.694321D-01
MO Center= -1.7D-01, 3.8D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.311534 10 C s 208 -11.125269 9 N s
266 8.168615 11 N s 295 7.192391 12 N s
44 6.866880 2 C px 15 -6.364919 1 C px
233 5.432525 10 C s 161 -3.985028 6 C py
73 -3.899964 3 C px 160 3.764613 6 C px
Vector 129 Occ=0.000000D+00 E= 2.770407D-01
MO Center= -3.1D-01, 1.3D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.124835 1 C pz 46 -13.802450 2 C pz
162 -11.805981 6 C pz 295 9.960883 12 N s
353 -8.355473 14 N s 237 -7.782803 10 C s
16 7.498767 1 C py 266 -7.501961 11 N s
101 7.205393 4 C s 15 6.734968 1 C px
Vector 130 Occ=0.000000D+00 E= 2.798010D-01
MO Center= 8.0D-02, -9.0D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.902736 9 N s 44 -5.815688 2 C px
16 -4.826320 1 C py 297 4.585487 12 N py
499 4.412804 21 O s 104 4.274905 4 C pz
295 -4.281227 12 N s 103 -4.150280 4 C py
161 -4.022741 6 C py 15 3.956945 1 C px
Vector 131 Occ=0.000000D+00 E= 2.870776D-01
MO Center= 1.8D-02, 3.1D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.558573 9 N s 16 -15.142149 1 C py
353 15.188676 14 N s 15 -14.850780 1 C px
101 -13.208469 4 C s 161 -10.574385 6 C py
131 -7.934381 5 C px 160 7.199727 6 C px
355 6.950447 14 N py 233 -6.704294 10 C s
Vector 132 Occ=0.000000D+00 E= 2.903660D-01
MO Center= 2.1D-01, -6.1D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.420541 6 C py 355 -7.508028 14 N py
353 -7.388386 14 N s 73 -7.195814 3 C px
14 6.795292 1 C s 208 -6.739392 9 N s
441 6.667266 19 O s 72 6.285774 3 C s
162 -6.025755 6 C pz 101 5.623403 4 C s
Vector 133 Occ=0.000000D+00 E= 2.927851D-01
MO Center= 4.8D-01, -8.4D-02, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.806523 14 N s 16 6.886354 1 C py
208 -6.336904 9 N s 155 -5.287808 6 C s
101 4.691981 4 C s 354 -4.520233 14 N px
15 -4.343433 1 C px 159 -3.864016 6 C s
238 3.752557 10 C px 73 -3.658107 3 C px
Vector 134 Occ=0.000000D+00 E= 2.949634D-01
MO Center= -2.4D-01, -1.6D+00, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.339267 5 C px 73 11.430698 3 C px
102 -8.818871 4 C px 266 8.777990 11 N s
160 -8.292506 6 C px 188 -7.865006 8 H s
208 -7.004597 9 N s 15 6.294552 1 C px
44 -6.059341 2 C px 103 5.110271 4 C py
Vector 135 Occ=0.000000D+00 E= 2.983130D-01
MO Center= -1.1D+00, -7.1D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.054687 1 C py 101 15.657409 4 C s
208 -13.684818 9 N s 15 12.931264 1 C px
295 12.093185 12 N s 160 -10.547672 6 C px
43 -8.980951 2 C s 266 -6.955799 11 N s
74 6.520567 3 C py 237 -6.273541 10 C s
Vector 136 Occ=0.000000D+00 E= 3.019345D-01
MO Center= 4.0D-01, -5.4D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.372951 1 C px 353 -6.182385 14 N s
160 -5.402065 6 C px 44 -5.341232 2 C px
355 4.871108 14 N py 412 4.243435 18 O s
46 4.003488 2 C pz 298 -3.920542 12 N pz
210 -3.659598 9 N py 354 3.651362 14 N px
Vector 137 Occ=0.000000D+00 E= 3.125581D-01
MO Center= 9.1D-01, 5.2D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 9.108434 11 N s 353 -7.612483 14 N s
208 -6.426164 9 N s 101 -4.978996 4 C s
237 4.805993 10 C s 269 -4.046479 11 N pz
412 3.414467 18 O s 267 -3.363193 11 N px
209 2.908714 9 N px 296 2.914060 12 N px
Vector 138 Occ=0.000000D+00 E= 3.143687D-01
MO Center= -1.2D-01, 2.7D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.122720 9 N s 16 -14.819499 1 C py
266 -14.396305 11 N s 160 7.693882 6 C px
101 -7.086915 4 C s 45 6.505057 2 C py
268 6.161061 11 N py 353 -6.182549 14 N s
15 -5.813750 1 C px 161 5.806990 6 C py
Vector 139 Occ=0.000000D+00 E= 3.151920D-01
MO Center= -8.4D-01, 3.0D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.259085 12 N s 16 10.099661 1 C py
296 8.945986 12 N px 15 8.533762 1 C px
43 -8.061516 2 C s 160 -7.987354 6 C px
101 7.724988 4 C s 237 -7.756794 10 C s
208 6.171577 9 N s 44 -6.024733 2 C px
Vector 140 Occ=0.000000D+00 E= 3.179616D-01
MO Center= 4.0D-01, -4.1D-01, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.385102 11 N s 210 -7.834884 9 N py
101 -7.791394 4 C s 295 -7.821379 12 N s
208 -6.679241 9 N s 354 6.290848 14 N px
324 6.197583 13 O s 16 -6.146583 1 C py
45 5.924643 2 C py 161 -5.389879 6 C py
Vector 141 Occ=0.000000D+00 E= 3.226674D-01
MO Center= 2.1D-01, 4.2D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.125240 9 N s 266 -17.026518 11 N s
17 -9.133795 1 C pz 44 8.074949 2 C px
211 8.036512 9 N pz 269 8.052494 11 N pz
15 -7.511509 1 C px 237 6.502420 10 C s
162 6.254679 6 C pz 161 -5.338810 6 C py
Vector 142 Occ=0.000000D+00 E= 3.255801D-01
MO Center= 3.9D-01, 6.6D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 37.441602 11 N s 208 -16.085688 9 N s
211 -11.688330 9 N pz 161 -11.241768 6 C py
101 -11.140694 4 C s 268 -9.307237 11 N py
269 -7.450447 11 N pz 103 -7.241899 4 C py
15 -5.962125 1 C px 14 -5.794721 1 C s
Vector 143 Occ=0.000000D+00 E= 3.317112D-01
MO Center= 1.0D-01, 1.4D+00, 7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.634184 11 N s 237 -8.984937 10 C s
295 7.403232 12 N s 211 -5.839029 9 N pz
101 -4.734588 4 C s 160 4.742335 6 C px
131 -4.507889 5 C px 240 -4.063078 10 C pz
208 -3.783717 9 N s 16 -3.747553 1 C py
Vector 144 Occ=0.000000D+00 E= 3.359177D-01
MO Center= -5.2D-01, 1.3D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.661524 9 N py 237 -12.727806 10 C s
101 10.411180 4 C s 266 -9.609303 11 N s
353 9.078531 14 N s 160 -8.200152 6 C px
45 8.049524 2 C py 10 7.811196 1 C s
208 -7.302276 9 N s 44 6.782650 2 C px
Vector 145 Occ=0.000000D+00 E= 3.401499D-01
MO Center= -4.9D-01, -8.0D-01, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.440886 3 C py 15 5.142725 1 C px
295 -4.786121 12 N s 160 -4.588456 6 C px
162 -4.388694 6 C pz 353 -4.350378 14 N s
355 -4.335259 14 N py 266 4.272012 11 N s
441 4.271921 19 O s 17 3.988214 1 C pz
Vector 146 Occ=0.000000D+00 E= 3.472108D-01
MO Center= 8.4D-01, -2.3D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.740586 11 N s 101 -27.232364 4 C s
16 -24.884709 1 C py 160 15.499945 6 C px
211 -10.502844 9 N pz 14 -9.784719 1 C s
43 8.368185 2 C s 441 -7.903871 19 O s
132 -7.552688 5 C py 208 -7.509162 9 N s
Vector 147 Occ=0.000000D+00 E= 3.490332D-01
MO Center= -2.6D-01, -2.3D-01, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.102858 1 C py 101 22.179014 4 C s
266 -18.068390 11 N s 237 -15.275263 10 C s
44 9.517015 2 C px 159 -9.213764 6 C s
353 8.402093 14 N s 15 -8.132658 1 C px
103 7.357835 4 C py 132 6.451106 5 C py
Vector 148 Occ=0.000000D+00 E= 3.555549D-01
MO Center= 7.2D-01, -3.6D-01, 9.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.053572 1 C py 160 -14.757646 6 C px
208 -9.137769 9 N s 101 8.405869 4 C s
43 -6.538842 2 C s 353 5.939809 14 N s
103 5.709021 4 C py 131 5.509796 5 C px
355 -5.448004 14 N py 15 5.304012 1 C px
Vector 149 Occ=0.000000D+00 E= 3.608900D-01
MO Center= -1.1D+00, -3.4D-02, -8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.844634 2 C px 266 14.472732 11 N s
16 13.521379 1 C py 45 -11.495133 2 C py
15 -10.509978 1 C px 353 10.439791 14 N s
208 -10.092592 9 N s 159 -9.580196 6 C s
74 7.239161 3 C py 161 -6.134114 6 C py
Vector 150 Occ=0.000000D+00 E= 3.629403D-01
MO Center= 3.5D-01, 7.5D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.822815 11 N s 208 -20.344598 9 N s
211 -13.986344 9 N pz 295 10.445317 12 N s
101 -9.559974 4 C s 268 -9.106016 11 N py
45 -8.432792 2 C py 353 8.045384 14 N s
160 -7.533093 6 C px 14 -7.174465 1 C s
Vector 151 Occ=0.000000D+00 E= 3.685454D-01
MO Center= 2.1D-01, 2.4D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.570285 1 C py 101 13.042261 4 C s
237 -11.900842 10 C s 208 -10.701969 9 N s
160 -8.765814 6 C px 45 7.643699 2 C py
353 6.283143 14 N s 103 5.810220 4 C py
412 -5.654360 18 O s 355 -5.281975 14 N py
Vector 152 Occ=0.000000D+00 E= 3.712793D-01
MO Center= -1.3D-01, 3.2D-01, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.362010 4 C py 266 -13.137524 11 N s
16 12.163008 1 C py 297 -11.556839 12 N py
161 10.531081 6 C py 538 9.754494 23 O s
295 -9.646263 12 N s 101 8.516952 4 C s
45 6.471729 2 C py 74 -6.026583 3 C py
Vector 153 Occ=0.000000D+00 E= 3.784983D-01
MO Center= -2.4D-01, -4.6D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.732309 1 C py 295 -12.633974 12 N s
103 12.336699 4 C py 45 11.798235 2 C py
101 10.104612 4 C s 208 -9.516985 9 N s
74 -6.819528 3 C py 268 6.510560 11 N py
355 -6.502081 14 N py 441 6.281679 19 O s
Vector 154 Occ=0.000000D+00 E= 3.833873D-01
MO Center= 1.3D-01, 8.5D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 34.845664 1 C py 101 34.751976 4 C s
266 -29.707654 11 N s 208 -25.282886 9 N s
103 13.327548 4 C py 237 -12.854792 10 C s
14 11.639861 1 C s 45 11.645844 2 C py
72 11.643517 3 C s 44 10.459203 2 C px
Vector 155 Occ=0.000000D+00 E= 3.892234D-01
MO Center= 7.3D-02, 7.6D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 47.511251 11 N s 101 -35.566130 4 C s
16 -30.481590 1 C py 208 -18.048245 9 N s
211 -17.379751 9 N pz 237 17.314535 10 C s
132 -13.576990 5 C py 44 -12.623502 2 C px
268 -12.454404 11 N py 14 -11.890472 1 C s
Vector 156 Occ=0.000000D+00 E= 3.945639D-01
MO Center= -7.1D-01, 5.5D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.719971 1 C py 295 24.792112 12 N s
101 23.394983 4 C s 160 -19.548199 6 C px
43 -13.045986 2 C s 353 12.304809 14 N s
15 11.511043 1 C px 208 -11.415846 9 N s
567 -11.331480 24 O s 132 9.614835 5 C py
Vector 157 Occ=0.000000D+00 E= 4.005938D-01
MO Center= 3.9D-01, 4.9D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.651345 1 C py 208 -22.295463 9 N s
101 15.553554 4 C s 353 -14.391247 14 N s
160 -10.278910 6 C px 470 -9.909753 20 O s
15 8.777497 1 C px 17 8.653957 1 C pz
132 7.861908 5 C py 131 7.658778 5 C px
Vector 158 Occ=0.000000D+00 E= 4.113089D-01
MO Center= 7.3D-01, 7.9D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 27.686186 9 N s 353 -26.637350 14 N s
16 -17.567157 1 C py 160 12.530953 6 C px
266 -12.260191 11 N s 101 -11.577931 4 C s
441 11.209783 19 O s 267 9.622949 11 N px
295 9.537934 12 N s 17 -9.427561 1 C pz
Vector 159 Occ=0.000000D+00 E= 4.139723D-01
MO Center= -8.0D-01, 6.4D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.037503 12 N s 44 19.055905 2 C px
15 -15.938506 1 C px 160 12.744065 6 C px
237 12.240068 10 C s 296 -11.809332 12 N px
567 -10.761508 24 O s 45 -10.577617 2 C py
208 8.314688 9 N s 470 -8.266449 20 O s
Vector 160 Occ=0.000000D+00 E= 4.175352D-01
MO Center= 7.4D-01, 2.1D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 25.787934 14 N s 208 21.603548 9 N s
16 -14.362833 1 C py 266 -11.958688 11 N s
237 10.410963 10 C s 412 -10.219839 18 O s
101 -9.625618 4 C s 295 9.385394 12 N s
441 -8.580949 19 O s 269 8.513096 11 N pz
Vector 161 Occ=0.000000D+00 E= 4.276211D-01
MO Center= -4.0D-01, 2.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.302383 11 N s 101 -15.281896 4 C s
16 -14.226072 1 C py 211 -12.881874 9 N pz
295 12.371710 12 N s 160 11.944888 6 C px
353 -10.356255 14 N s 567 -9.629517 24 O s
210 9.572562 9 N py 17 8.810479 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.377427D-01
MO Center= -4.3D-01, 5.0D-03, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.094141 11 N s 160 -11.495175 6 C px
15 9.567316 1 C px 44 -8.875343 2 C px
237 -7.844152 10 C s 17 -6.939346 1 C pz
162 6.885464 6 C pz 208 -5.708363 9 N s
68 5.504276 3 C s 356 -5.215106 14 N pz
Vector 163 Occ=0.000000D+00 E= 4.444505D-01
MO Center= 2.1D-02, -8.2D-02, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.514337 1 C py 101 12.516458 4 C s
470 -11.352810 20 O s 160 -9.847945 6 C px
266 -8.067289 11 N s 499 7.913316 21 O s
74 7.865848 3 C py 15 7.306678 1 C px
39 -6.909042 2 C s 155 -6.846075 6 C s
Vector 164 Occ=0.000000D+00 E= 4.487206D-01
MO Center= -3.5D-02, -8.0D-02, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.442896 11 N s 101 -15.459220 4 C s
470 -14.345405 20 O s 44 -13.587678 2 C px
74 -10.509285 3 C py 16 -9.810095 1 C py
46 8.750603 2 C pz 17 -8.522899 1 C pz
132 -7.828689 5 C py 160 -7.669534 6 C px
Vector 165 Occ=0.000000D+00 E= 4.584131D-01
MO Center= -1.0D-02, -4.8D-01, 3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.507482 1 C py 101 13.540500 4 C s
208 -12.287927 9 N s 441 11.016985 19 O s
355 -6.036040 14 N py 324 -5.559385 13 O s
210 5.272387 9 N py 237 -5.084216 10 C s
412 -4.917117 18 O s 72 4.857921 3 C s
Vector 166 Occ=0.000000D+00 E= 4.658113D-01
MO Center= -2.9D-01, -6.4D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.974741 12 N s 266 12.288769 11 N s
538 -11.029102 23 O s 237 -9.675462 10 C s
353 9.106936 14 N s 441 -8.442083 19 O s
499 -8.413341 21 O s 68 -8.177352 3 C s
44 7.855831 2 C px 10 -7.662457 1 C s
Vector 167 Occ=0.000000D+00 E= 4.673256D-01
MO Center= -9.3D-01, -1.6D-01, 6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 13.437465 23 O s 208 -11.013064 9 N s
567 -9.648435 24 O s 295 -8.431914 12 N s
160 -8.075560 6 C px 297 -7.280507 12 N py
268 7.108251 11 N py 499 -7.138882 21 O s
298 -6.927923 12 N pz 266 6.456266 11 N s
Vector 168 Occ=0.000000D+00 E= 4.761303D-01
MO Center= 2.0D-01, 3.4D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.605086 9 N py 353 12.655985 14 N s
441 -11.420247 19 O s 295 -11.212243 12 N s
538 11.090377 23 O s 160 -9.663163 6 C px
266 -8.885639 11 N s 101 6.909843 4 C s
211 -6.807497 9 N pz 268 -6.781741 11 N py
Vector 169 Occ=0.000000D+00 E= 4.784650D-01
MO Center= -2.4D-03, -3.0D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.939951 19 O s 412 -10.867324 18 O s
567 -10.287353 24 O s 266 10.092776 11 N s
295 9.612270 12 N s 44 8.657608 2 C px
68 -8.675229 3 C s 208 -8.484394 9 N s
470 -8.417370 20 O s 268 -8.192130 11 N py
Vector 170 Occ=0.000000D+00 E= 4.832332D-01
MO Center= 2.0D-02, -5.6D-01, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.696547 11 N s 412 -14.115099 18 O s
160 -13.365005 6 C px 567 12.966273 24 O s
353 12.386303 14 N s 101 -12.178411 4 C s
15 10.884293 1 C px 44 -10.844490 2 C px
538 -10.631682 23 O s 208 -10.263013 9 N s
Vector 171 Occ=0.000000D+00 E= 4.947420D-01
MO Center= -6.2D-01, 1.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.900505 1 C py 266 -21.100839 11 N s
101 20.086110 4 C s 499 14.917207 21 O s
567 11.133938 24 O s 268 -10.980836 11 N py
538 -10.509118 23 O s 470 -9.642677 20 O s
210 8.959610 9 N py 237 -8.659568 10 C s
Vector 172 Occ=0.000000D+00 E= 5.009216D-01
MO Center= -1.8D-01, 6.8D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 13.256464 21 O s 567 -10.462054 24 O s
470 -10.217152 20 O s 16 9.873870 1 C py
101 9.439716 4 C s 266 -8.930668 11 N s
237 -8.764916 10 C s 10 -7.015266 1 C s
538 6.733616 23 O s 44 6.246734 2 C px
center of mass
--------------
x = -0.06471052 y = -0.02922706 z = 0.03189717
moments of inertia (a.u.)
------------------
4073.687017688436 -148.457755902834 573.834753061551
-148.457755902834 3681.840713692817 -532.326474014630
573.834753061551 -532.326474014630 6146.114558484012
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.198728 4.939131 4.939131 -10.076990
1 0 1 0 -2.195535 1.661211 1.661211 -5.517957
1 0 0 1 -1.572589 -0.382421 -0.382421 -0.807747
2 2 0 0 -88.910606 -773.930252 -773.930252 1458.949898
2 1 1 0 -5.065853 -35.996638 -35.996638 66.927423
2 1 0 1 0.895805 144.543253 144.543253 -288.190701
2 0 2 0 -67.704071 -900.393163 -900.393163 1733.082255
2 0 1 1 -3.777619 -129.589499 -129.589499 255.401379
2 0 0 2 -79.418722 -247.688478 -247.688478 415.958233
Line search:
step= 1.00 grad=-1.0D-06 hess= 4.8D-07 energy= -1015.931792 mode=accept
new step= 1.00 predicted energy= -1015.931792
--------
Step 40
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07227124 0.06535025 -0.17590589
2 C 6.0000 -1.27494399 -0.59364274 0.12290940
3 C 6.0000 -1.41729732 -1.96653236 0.05267379
4 C 6.0000 -0.32085029 -2.75348721 -0.28558521
5 C 6.0000 0.89261364 -2.14564141 -0.58811090
6 C 6.0000 0.98554695 -0.76557468 -0.55564372
7 H 1.0000 -2.37031079 -2.42247422 0.26892735
8 H 1.0000 1.76631710 -2.72410479 -0.85207568
9 N 7.0000 0.08746862 1.46790266 -0.10570059
10 C 6.0000 -0.40569309 2.39228107 -1.11997486
11 N 7.0000 0.47551696 1.99204340 1.11558931
12 N 7.0000 -2.48375992 0.16228563 0.53189180
13 O 8.0000 -0.50350374 -4.09441906 -0.30855497
14 N 7.0000 2.28955423 -0.19371375 -0.95767660
15 H 1.0000 -1.33143008 2.87000633 -0.80172410
16 H 1.0000 -0.57082007 1.81592703 -2.02542894
17 H 1.0000 0.34626389 3.15077655 -1.31747843
18 O 8.0000 3.28843588 -0.79174315 -0.58815059
19 O 8.0000 2.27482193 0.80608536 -1.65878820
20 O 8.0000 0.82560336 1.18837080 1.97169613
21 O 8.0000 0.45596979 3.20681315 1.21428649
22 H 1.0000 0.31494057 -4.54951309 -0.53191975
23 O 8.0000 -2.32804858 1.19999089 1.15467074
24 O 8.0000 -3.56222382 -0.32219029 0.22000975
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.2623169479
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.0769895950 -5.5179573889 -0.8077473752
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931792344689
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.136573 0.123494 -0.332414 0.000087 0.000067 -0.000012
2 C -2.409295 -1.121822 0.232265 -0.000013 -0.000052 0.000056
3 C -2.678304 -3.716207 0.099539 0.000017 -0.000046 0.000010
4 C -0.606319 -5.203336 -0.539678 -0.000029 0.000022 -0.000137
5 C 1.686795 -4.054674 -1.111368 -0.000014 0.000003 0.000050
6 C 1.862414 -1.446726 -1.050014 0.000047 -0.000029 0.000077
7 H -4.479238 -4.577812 0.508199 0.000022 0.000024 -0.000002
8 H 3.337855 -5.147812 -1.610190 -0.000038 0.000021 -0.000055
9 N 0.165292 2.773934 -0.199745 -0.000108 -0.000027 -0.000028
10 C -0.766649 4.520756 -2.116446 0.000125 -0.000004 0.000052
11 N 0.898597 3.764416 2.108158 0.000058 -0.000028 0.000036
12 N -4.693626 0.306675 1.005130 -0.000245 -0.000278 -0.000197
13 O -0.951484 -7.737330 -0.583084 0.000054 -0.000022 0.000078
14 N 4.326630 -0.366066 -1.809746 0.000102 -0.000224 0.000091
15 H -2.516038 5.423526 -1.515039 -0.000063 -0.000009 -0.000020
16 H -1.078694 3.431604 -3.827506 -0.000050 0.000002 -0.000026
17 H 0.654344 5.954104 -2.489673 -0.000002 0.000018 -0.000013
18 O 6.214243 -1.496178 -1.111443 -0.000143 0.000099 -0.000037
19 O 4.298790 1.523280 -3.134655 0.000025 0.000125 -0.000077
20 O 1.560164 2.245695 3.725965 0.000022 -0.000009 0.000006
21 O 0.861658 6.059998 2.294669 0.000018 0.000053 0.000008
22 H 0.595151 -8.597333 -1.005183 -0.000025 0.000021 -0.000001
23 O -4.399374 2.267654 2.182011 -0.000003 0.000195 0.000110
24 O -6.731627 -0.608851 0.415758 0.000157 0.000077 0.000031
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.59 |
----------------------------------------
| WALL | 0.03 | 64.81 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 40 -1015.93179234 -5.5D-07 0.00022 0.00004 0.00202 0.00824 12139.4
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40356 0.00010
2 Stretch 1 6 1.39772 0.00000
3 Stretch 1 9 1.41336 0.00000
4 Stretch 2 3 1.38204 0.00000
5 Stretch 2 12 1.48322 0.00006
6 Stretch 3 4 1.39137 -0.00003
7 Stretch 3 7 1.07837 -0.00003
8 Stretch 4 5 1.39050 -0.00002
9 Stretch 4 13 1.35351 0.00000
10 Stretch 5 6 1.38357 -0.00002
11 Stretch 5 8 1.08058 -0.00003
12 Stretch 6 14 1.47956 -0.00001
13 Stretch 9 10 1.45823 0.00001
14 Stretch 9 11 1.38450 0.00008
15 Stretch 10 15 1.08926 0.00004
16 Stretch 10 16 1.08595 0.00003
17 Stretch 10 17 1.08617 0.00001
18 Stretch 11 20 1.22530 0.00002
19 Stretch 11 21 1.21893 0.00005
20 Stretch 12 23 1.22022 0.00022
21 Stretch 12 24 1.22273 -0.00018
22 Stretch 13 22 0.96273 -0.00003
23 Stretch 14 18 1.22146 -0.00018
24 Stretch 14 19 1.22122 0.00015
25 Bend 1 2 3 122.94599 -0.00003
26 Bend 1 2 12 121.18224 0.00006
27 Bend 1 6 5 123.26558 0.00001
28 Bend 1 6 14 120.73517 0.00001
29 Bend 1 9 10 123.79909 0.00000
30 Bend 1 9 11 116.81906 -0.00001
31 Bend 2 1 6 115.29107 -0.00004
32 Bend 2 1 9 123.51757 0.00005
33 Bend 2 3 4 119.54053 0.00001
34 Bend 2 3 7 120.05596 -0.00001
35 Bend 2 12 23 118.04441 0.00003
36 Bend 2 12 24 116.52358 -0.00001
37 Bend 3 2 12 115.87113 -0.00003
38 Bend 3 4 5 119.56094 0.00002
39 Bend 3 4 13 117.26605 0.00000
40 Bend 4 3 7 120.40057 0.00000
41 Bend 4 5 6 119.31071 0.00003
42 Bend 4 5 8 121.65073 -0.00002
43 Bend 4 13 22 110.94874 0.00000
44 Bend 5 4 13 123.17197 -0.00001
45 Bend 5 6 14 115.99875 -0.00001
46 Bend 6 1 9 121.19135 -0.00001
47 Bend 6 5 8 119.03818 -0.00002
48 Bend 6 14 18 116.69937 -0.00001
49 Bend 6 14 19 117.50318 0.00002
50 Bend 9 10 15 111.23638 0.00000
51 Bend 9 10 16 107.15337 0.00001
52 Bend 9 10 17 109.57338 0.00002
53 Bend 9 11 20 116.62159 0.00000
54 Bend 9 11 21 116.37311 0.00001
55 Bend 10 9 11 117.92803 0.00001
56 Bend 15 10 16 110.31288 -0.00003
57 Bend 15 10 17 109.58648 0.00000
58 Bend 16 10 17 108.92206 0.00000
59 Bend 18 14 19 125.75949 -0.00001
60 Bend 20 11 21 126.98939 0.00000
61 Bend 23 12 24 125.42917 -0.00001
62 Torsion 1 2 3 4 2.14421 -0.00001
63 Torsion 1 2 3 7 -178.47674 -0.00001
64 Torsion 1 2 12 23 -31.55844 -0.00001
65 Torsion 1 2 12 24 149.02046 -0.00002
66 Torsion 1 6 5 4 2.80264 -0.00001
67 Torsion 1 6 5 8 -177.41674 -0.00001
68 Torsion 1 6 14 18 141.16493 -0.00001
69 Torsion 1 6 14 19 -40.94540 0.00001
70 Torsion 1 9 10 15 101.33118 0.00000
71 Torsion 1 9 10 16 -19.31412 0.00002
72 Torsion 1 9 10 17 -137.34447 0.00001
73 Torsion 1 9 11 20 9.85526 0.00000
74 Torsion 1 9 11 21 -171.49322 -0.00002
75 Torsion 2 1 6 5 -2.58760 0.00000
76 Torsion 2 1 6 14 177.14562 -0.00001
77 Torsion 2 1 9 10 -77.38975 0.00002
78 Torsion 2 1 9 11 88.53485 0.00004
79 Torsion 2 3 4 5 -1.95162 0.00000
80 Torsion 2 3 4 13 178.40692 -0.00001
81 Torsion 3 2 1 6 0.08137 0.00001
82 Torsion 3 2 1 9 -179.87685 0.00001
83 Torsion 3 2 12 23 148.72470 0.00001
84 Torsion 3 2 12 24 -30.69640 0.00000
85 Torsion 3 4 5 6 -0.41825 0.00001
86 Torsion 3 4 5 8 179.80706 0.00001
87 Torsion 3 4 13 22 -178.64823 0.00000
88 Torsion 4 3 2 12 -178.14444 -0.00003
89 Torsion 4 5 6 14 -176.94223 0.00000
90 Torsion 5 4 3 7 178.67151 -0.00001
91 Torsion 5 4 13 22 1.72436 -0.00001
92 Torsion 5 6 1 9 177.37168 0.00000
93 Torsion 5 6 14 18 -39.08325 -0.00001
94 Torsion 5 6 14 19 138.80642 0.00000
95 Torsion 6 1 2 12 -179.61506 0.00003
96 Torsion 6 1 9 10 102.65441 0.00002
97 Torsion 6 1 9 11 -91.42099 0.00003
98 Torsion 6 5 4 13 179.20100 0.00002
99 Torsion 7 3 2 12 1.23462 -0.00002
100 Torsion 7 3 4 13 -0.96996 -0.00002
101 Torsion 8 5 4 13 -0.57369 0.00003
102 Torsion 8 5 6 14 2.83839 -0.00001
103 Torsion 9 1 2 12 0.42673 0.00003
104 Torsion 9 1 6 14 -2.89510 0.00000
105 Torsion 10 9 11 20 176.63261 0.00002
106 Torsion 10 9 11 21 -4.71587 0.00000
107 Torsion 11 9 10 15 -64.44868 -0.00002
108 Torsion 11 9 10 16 174.90602 0.00000
109 Torsion 11 9 10 17 56.87567 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.29867E-07
Largest S eigenvalue : 6.07652E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.30D-07 5.26D-07 5.39D-07 2.08D-06 4.13D-06 6.08D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 11676.2
Time prior to 1st pass: 11676.2
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317600452 -2.44D+03 5.89D-05 2.25D-04 11701.5
d= 0,ls=0.0,diis 2 -1015.9317920823 -3.20D-05 2.10D-05 2.66D-05 11723.2
d= 0,ls=0.0,diis 3 -1015.9317791358 1.29D-05 1.53D-05 1.67D-04 11744.9
d= 0,ls=0.0,diis 4 -1015.9317946629 -1.55D-05 2.53D-06 1.18D-06 11766.6
d= 0,ls=0.0,diis 5 -1015.9317946659 -3.03D-09 1.35D-06 1.22D-06 11788.2
Total DFT energy = -1015.931794665946
One electron energy = -4216.794506123913
Coulomb energy = 1904.415094342421
Exchange-Corr. energy = -127.865660049075
Nuclear repulsion energy = 1424.313277164621
Numeric. integr. density = 132.000001538947
Total iterative time = 112.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023593D+01
MO Center= -4.0D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565247 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.273967D+00
MO Center= 2.1D+00, -4.1D-02, -8.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.372535 14 N s 404 0.253578 18 O s
433 0.254603 19 O s 349 0.166474 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273217D+00
MO Center= -2.2D+00, 2.8D-01, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.372386 12 N s 530 0.255810 23 O s
559 0.251661 24 O s 291 0.161320 12 N s
534 0.151162 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262500D+00
MO Center= 4.8D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400295 11 N s 491 0.250460 21 O s
462 0.239507 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130065D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505041 13 O s 320 0.349258 13 O s
312 -0.171465 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101588D+00
MO Center= 2.5D+00, -6.7D-02, -1.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.354274 18 O s 433 -0.353996 19 O s
408 0.243190 18 O s 437 -0.242849 19 O s
347 -0.155625 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100414D+00
MO Center= -2.7D+00, 3.2D-01, 6.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.354549 24 O s 530 -0.351460 23 O s
534 -0.248243 23 O s 563 0.246826 24 O s
Vector 25 Occ=2.000000D+00 E=-1.080930D+00
MO Center= 5.6D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350600 21 O s 462 -0.347493 20 O s
466 -0.256523 20 O s 495 0.253626 21 O s
260 0.203011 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015579D+00
MO Center= 9.8D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401854 9 N s 204 0.242256 9 N s
6 0.179618 1 C s
Vector 27 Occ=2.000000D+00 E=-9.414321D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220849 6 C s 35 0.213515 2 C s
122 0.184919 5 C s 64 0.179797 3 C s
200 -0.156490 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768090D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262677 2 C s 151 -0.255964 6 C s
353 0.165296 14 N s 64 0.164372 3 C s
295 -0.162691 12 N s 122 -0.156538 5 C s
Vector 29 Occ=2.000000D+00 E=-8.348424D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.278956 4 C s 6 -0.179611 1 C s
122 0.171999 5 C s 64 0.170526 3 C s
Vector 30 Occ=2.000000D+00 E=-7.734686D-01
MO Center= -1.9D-03, 9.2D-01, -3.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.191862 11 N s 6 -0.185279 1 C s
229 -0.179370 10 C s
Vector 31 Occ=2.000000D+00 E=-7.701855D-01
MO Center= -2.4D-01, 1.2D+00, -5.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.320748 10 C s 6 -0.180577 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563368D-01
MO Center= 4.7D-02, -1.5D+00, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280290 5 C s 64 -0.261403 3 C s
345 -0.161630 14 N s
Vector 33 Occ=2.000000D+00 E=-6.989205D-01
MO Center= -4.5D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217819 4 C s 318 0.157673 13 O py
Vector 34 Occ=2.000000D+00 E=-6.490605D-01
MO Center= -2.3D-01, -6.0D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.144097 1 C py 287 -0.143990 12 N s
151 -0.137473 6 C s
Vector 35 Occ=2.000000D+00 E=-6.391164D-01
MO Center= 1.9D-01, -2.7D-01, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218924 14 N s 408 -0.170616 18 O s
404 -0.166322 18 O s 437 -0.165019 19 O s
433 -0.160275 19 O s
Vector 36 Occ=2.000000D+00 E=-6.188297D-01
MO Center= 6.5D-02, -9.5D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154415 19 O s
Vector 37 Occ=2.000000D+00 E=-5.974251D-01
MO Center= -3.3D-01, -3.6D-01, -8.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.212124 9 N s 534 -0.173569 23 O s
266 -0.154158 11 N s 530 -0.151140 23 O s
Vector 38 Occ=2.000000D+00 E=-5.867892D-01
MO Center= 5.4D-01, 1.4D+00, 1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.311320 9 N s 466 -0.258230 20 O s
462 -0.237892 20 O s 258 0.233605 11 N s
495 -0.228700 21 O s 491 -0.205217 21 O s
266 -0.198952 11 N s 262 0.154652 11 N s
Vector 39 Occ=2.000000D+00 E=-5.801246D-01
MO Center= 2.7D-02, -4.0D-03, -2.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.190708 9 N s 353 0.163873 14 N s
290 0.154556 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.733210D-01
MO Center= -7.4D-01, -3.1D-01, 3.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.204328 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.669335D-01
MO Center= 1.0D-01, 1.3D+00, 7.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271538 11 N px 255 0.179055 11 N px
263 0.165738 11 N px
Vector 42 Occ=2.000000D+00 E=-5.634943D-01
MO Center= 1.7D+00, -1.4D-01, -7.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.241132 14 N pz 435 0.169210 19 O py
408 -0.164349 18 O s 437 0.164835 19 O s
344 0.158698 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583933D-01
MO Center= -1.9D+00, -6.9D-01, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237903 24 O s 559 0.200692 24 O s
288 0.180863 12 N px 560 -0.170428 24 O px
Vector 44 Occ=2.000000D+00 E=-5.546270D-01
MO Center= -5.9D-02, 1.6D+00, 3.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178115 21 O s
Vector 45 Occ=2.000000D+00 E=-5.491342D-01
MO Center= 9.8D-01, -8.3D-02, -4.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.202924 14 N py 437 -0.188390 19 O s
408 0.163568 18 O s
Vector 46 Occ=2.000000D+00 E=-5.310824D-01
MO Center= 6.2D-02, -3.6D-01, 6.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.163201 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159267D-01
MO Center= -2.5D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.169116 20 O s 495 -0.165669 21 O s
260 0.156502 11 N py
Vector 48 Occ=2.000000D+00 E=-4.870162D-01
MO Center= -5.7D-01, -4.1D-01, -1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.154953 3 C py
Vector 49 Occ=2.000000D+00 E=-4.803968D-01
MO Center= -3.2D-01, -2.4D+00, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.229731 13 O pz 101 -0.215093 4 C s
16 -0.207448 1 C py 96 0.199015 4 C pz
323 0.199790 13 O pz 266 0.189008 11 N s
315 0.156505 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.721185D-01
MO Center= -7.1D-02, -8.9D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.137528 10 C px 65 0.136160 3 C px
186 0.129123 8 H s
Vector 51 Occ=2.000000D+00 E=-4.576056D-01
MO Center= -3.7D-01, 1.1D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.192063 10 C px 370 -0.169598 15 H s
Vector 52 Occ=2.000000D+00 E=-4.439312D-01
MO Center= -2.2D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222658 10 C py 380 -0.204788 16 H s
266 0.172100 11 N s 390 0.171968 17 H s
227 0.159507 10 C py 235 0.151410 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360534D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255157 13 O px 320 -0.221262 13 O s
321 0.200327 13 O px 313 0.178796 13 O px
94 -0.169287 4 C px 98 -0.161594 4 C px
Vector 54 Occ=2.000000D+00 E=-4.147242D-01
MO Center= -1.9D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.261580 11 N s 319 -0.224218 13 O pz
101 -0.210169 4 C s 323 -0.199720 13 O pz
16 -0.190071 1 C py 9 0.159669 1 C pz
154 0.155481 6 C pz 315 -0.153112 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.611398D-01
MO Center= 7.2D-03, -6.1D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.193807 18 O py 561 0.177046 24 O py
410 0.175818 18 O py 565 0.161518 24 O py
Vector 56 Occ=2.000000D+00 E=-3.569013D-01
MO Center= 2.2D+00, 1.7D-01, -1.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.323543 1 C py 101 0.245891 4 C s
436 0.243883 19 O pz 440 0.225742 19 O pz
160 -0.219427 6 C px 407 -0.220467 18 O pz
411 -0.196183 18 O pz 155 -0.167770 6 C s
432 0.168267 19 O pz 406 -0.155917 18 O py
Vector 57 Occ=2.000000D+00 E=-3.555785D-01
MO Center= -1.9D+00, 5.2D-01, 5.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.225434 23 O pz 531 -0.214791 23 O px
537 0.209681 23 O pz 535 -0.201806 23 O px
529 0.156292 23 O pz 527 -0.150683 23 O px
Vector 58 Occ=2.000000D+00 E=-3.527268D-01
MO Center= -1.4D+00, 3.8D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.222468 12 N s 562 0.208101 24 O pz
44 0.204454 2 C px 566 0.192182 24 O pz
16 0.189118 1 C py 434 0.176909 19 O px
45 -0.172716 2 C py 438 0.163957 19 O px
533 -0.159422 23 O pz 353 0.151298 14 N s
Vector 59 Occ=2.000000D+00 E=-3.500805D-01
MO Center= 9.1D-01, 2.2D-01, -5.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.228654 19 O px 438 0.213316 19 O px
160 -0.172766 6 C px 430 0.160148 19 O px
407 -0.153767 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.447013D-01
MO Center= 4.7D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.407784 9 N s 494 0.281866 21 O pz
498 0.256305 21 O pz 16 -0.224352 1 C py
465 0.211464 20 O pz 490 0.197634 21 O pz
101 -0.187112 4 C s 469 0.182685 20 O pz
461 0.151623 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361759D-01
MO Center= -4.4D-01, -3.9D-02, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.218897 24 O py 565 0.197635 24 O py
531 0.179789 23 O px 406 -0.173103 18 O py
535 0.168362 23 O px 410 -0.153780 18 O py
557 0.152352 24 O py
Vector 62 Occ=2.000000D+00 E=-3.280456D-01
MO Center= 3.9D-01, 2.1D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.285063 20 O px 492 -0.284572 21 O px
467 0.258844 20 O px 496 -0.257566 21 O px
459 0.196208 20 O px 488 -0.195813 21 O px
101 -0.167034 4 C s 208 0.158630 9 N s
16 -0.150283 1 C py
Vector 63 Occ=2.000000D+00 E=-3.202045D-01
MO Center= 7.0D-02, -6.7D-01, -2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.159406 5 C pz 266 0.158928 11 N s
434 -0.157210 19 O px 38 -0.154510 2 C pz
438 -0.151230 19 O px
Vector 64 Occ=2.000000D+00 E=-3.180054D-01
MO Center= 3.4D-01, 7.8D-01, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.240146 20 O py 468 0.213843 20 O py
494 -0.209896 21 O pz 266 -0.205310 11 N s
10 0.200704 1 C s 498 -0.197318 21 O pz
460 0.168621 20 O py 469 0.162923 20 O pz
208 0.153871 9 N s
Vector 65 Occ=2.000000D+00 E=-2.976728D-01
MO Center= 8.9D-02, 1.2D+00, 2.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.312118 9 N px 205 0.305533 9 N px
197 0.210216 9 N px 11 -0.166174 1 C px
Vector 66 Occ=2.000000D+00 E=-2.918986D-01
MO Center= 2.7D-02, -3.7D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.177035 1 C pz 319 0.169366 13 O pz
494 -0.164761 21 O pz 323 0.162455 13 O pz
498 -0.157665 21 O pz 464 0.152078 20 O py
13 0.150517 1 C pz
Vector 67 Occ=0.000000D+00 E=-1.326803D-01
MO Center= -8.3D-01, -5.2D-01, -1.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.292617 1 C py 101 0.220289 4 C s
294 -0.216188 12 N pz 129 -0.192165 5 C pz
290 -0.191633 12 N pz 266 -0.187243 11 N s
71 0.182568 3 C pz 537 0.174197 23 O pz
133 -0.169132 5 C pz 566 0.168478 24 O pz
Vector 68 Occ=0.000000D+00 E=-1.251191D-01
MO Center= 6.8D-01, -9.9D-02, -4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.238576 14 N pz 13 -0.224357 1 C pz
16 -0.220806 1 C py 348 0.207515 14 N pz
101 -0.202387 4 C s 411 -0.186124 18 O pz
440 -0.173496 19 O pz 294 0.168857 12 N pz
266 0.167794 11 N s 351 0.165884 14 N py
Vector 69 Occ=0.000000D+00 E=-6.560744D-02
MO Center= 4.9D-01, 1.5D+00, 9.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.465278 14 N s 263 0.401115 11 N px
259 0.339003 11 N px 160 -0.250270 6 C px
496 -0.244672 21 O px 467 -0.238011 20 O px
255 0.227038 11 N px 295 -0.222792 12 N s
492 -0.208638 21 O px 392 -0.204980 17 H s
Vector 70 Occ=0.000000D+00 E=-6.140619D-02
MO Center= 2.4D-01, -6.8D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.386231 1 C py 17 -0.341691 1 C pz
100 -0.335708 4 C pz 208 -0.289340 9 N s
160 -0.278942 6 C px 162 0.275713 6 C pz
266 0.260768 11 N s 96 -0.233958 4 C pz
13 -0.232555 1 C pz 158 0.225421 6 C pz
Vector 71 Occ=0.000000D+00 E=-5.547194D-02
MO Center= -5.8D-01, -8.2D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.484397 6 C pz 133 -0.464966 5 C pz
42 -0.342153 2 C pz 46 -0.311980 2 C pz
353 0.294666 14 N s 129 -0.267785 5 C pz
158 0.257431 6 C pz 38 -0.223915 2 C pz
294 0.215178 12 N pz 75 0.209126 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.071754D-02
MO Center= 9.1D-01, -4.6D+00, -7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.227017 8 H s 518 1.072232 22 H s
131 -0.882268 5 C px 101 -0.672656 4 C s
517 0.626879 22 H s 160 0.549113 6 C px
103 0.511486 4 C py 295 -0.508631 12 N s
44 -0.455423 2 C px 97 -0.422038 4 C s
Vector 73 Occ=0.000000D+00 E=-1.204401D-02
MO Center= -8.9D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.171211 10 C s 382 -2.153898 16 H s
178 -1.274024 7 H s 208 -1.275724 9 N s
233 1.094472 10 C s 73 -0.996715 3 C px
353 0.850836 14 N s 160 -0.843876 6 C px
44 0.816324 2 C px 392 -0.736458 17 H s
Vector 74 Occ=0.000000D+00 E= 2.334776D-03
MO Center= 6.4D-01, -2.0D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.582223 8 H s 131 -2.841171 5 C px
178 -2.571016 7 H s 73 -2.520369 3 C px
16 -2.305777 1 C py 101 -1.894248 4 C s
15 -1.683300 1 C px 208 1.594042 9 N s
237 -1.582758 10 C s 160 1.495462 6 C px
Vector 75 Occ=0.000000D+00 E= 6.015822D-03
MO Center= -2.3D+00, -1.9D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.983082 7 H s 73 2.769481 3 C px
72 -1.507272 3 C s 44 -1.407456 2 C px
15 1.394408 1 C px 101 -1.158320 4 C s
382 -1.141478 16 H s 353 1.057026 14 N s
131 1.025093 5 C px 74 0.966878 3 C py
Vector 76 Occ=0.000000D+00 E= 1.102786D-02
MO Center= 2.4D-01, 4.0D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.776555 10 C s 188 3.254415 8 H s
160 2.738360 6 C px 131 -2.648691 5 C px
353 -1.800671 14 N s 372 -1.519625 15 H s
392 -1.438468 17 H s 295 -1.378511 12 N s
103 -1.351889 4 C py 518 -1.341196 22 H s
Vector 77 Occ=0.000000D+00 E= 2.728152D-02
MO Center= 2.4D-01, 7.3D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.083909 16 H s 295 2.483411 12 N s
208 -2.084223 9 N s 17 2.053521 1 C pz
392 -1.831285 17 H s 46 -1.514811 2 C pz
160 -1.434592 6 C px 211 -1.386189 9 N pz
269 -1.344596 11 N pz 372 -1.230516 15 H s
Vector 78 Occ=0.000000D+00 E= 3.315918D-02
MO Center= -3.2D-01, 6.0D-01, -9.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.010312 2 C px 160 2.851893 6 C px
295 2.765716 12 N s 392 2.537132 17 H s
353 -2.002352 14 N s 372 -1.934257 15 H s
45 -1.911671 2 C py 178 1.567581 7 H s
188 -1.548794 8 H s 103 -1.033421 4 C py
Vector 79 Occ=0.000000D+00 E= 3.793725D-02
MO Center= -6.1D-01, -1.3D-01, -6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.327565 15 H s 16 1.850959 1 C py
162 1.826684 6 C pz 382 -1.551732 16 H s
133 -1.535166 5 C pz 101 1.522549 4 C s
295 -1.251227 12 N s 46 1.141195 2 C pz
208 -1.144437 9 N s 45 1.041981 2 C py
Vector 80 Occ=0.000000D+00 E= 5.017123D-02
MO Center= -4.0D-01, 2.9D-02, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.352782 10 C s 103 3.702060 4 C py
44 -3.237707 2 C px 101 -3.026544 4 C s
132 -2.871705 5 C py 16 -2.708293 1 C py
188 -2.239632 8 H s 15 2.198175 1 C px
518 2.064270 22 H s 372 -1.962543 15 H s
Vector 81 Occ=0.000000D+00 E= 5.617783D-02
MO Center= 3.7D-01, -2.4D+00, -9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.552264 6 C px 15 -2.779478 1 C px
132 2.625938 5 C py 518 2.435242 22 H s
103 2.363715 4 C py 372 2.334888 15 H s
44 2.237507 2 C px 392 -2.231076 17 H s
208 1.967477 9 N s 324 1.789471 13 O s
Vector 82 Occ=0.000000D+00 E= 6.044457D-02
MO Center= 2.6D-01, -6.3D-01, -8.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.073646 6 C px 353 -3.271770 14 N s
188 -3.250338 8 H s 16 -2.922454 1 C py
208 2.916473 9 N s 237 2.883267 10 C s
392 -2.568450 17 H s 15 -2.534972 1 C px
178 -2.301019 7 H s 43 2.149219 2 C s
Vector 83 Occ=0.000000D+00 E= 6.759435D-02
MO Center= -8.7D-01, -1.2D+00, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.933200 1 C py 295 -3.806987 12 N s
237 -3.773559 10 C s 266 -3.379209 11 N s
101 3.235810 4 C s 103 3.062810 4 C py
44 -2.972845 2 C px 162 2.915350 6 C pz
46 2.708357 2 C pz 45 2.526968 2 C py
Vector 84 Occ=0.000000D+00 E= 7.094776D-02
MO Center= -8.5D-02, -8.4D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.611824 1 C py 295 -3.134035 12 N s
353 1.965177 14 N s 372 -1.930284 15 H s
103 1.876417 4 C py 46 1.833030 2 C pz
101 1.784832 4 C s 208 -1.663098 9 N s
162 1.624969 6 C pz 75 -1.556075 3 C pz
Vector 85 Occ=0.000000D+00 E= 7.445598D-02
MO Center= 9.6D-02, -1.2D+00, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.771173 5 C py 295 -2.992939 12 N s
188 2.959754 8 H s 266 -2.695753 11 N s
44 -2.544178 2 C px 16 2.387138 1 C py
392 2.366456 17 H s 101 2.333259 4 C s
382 -2.274453 16 H s 161 -2.182697 6 C py
Vector 86 Occ=0.000000D+00 E= 8.184171D-02
MO Center= -3.8D-02, 1.2D-01, -4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.474757 1 C py 160 -4.587971 6 C px
208 -3.288881 9 N s 101 2.990419 4 C s
73 -2.401640 3 C px 178 -2.326614 7 H s
382 2.214512 16 H s 132 2.194658 5 C py
103 2.003661 4 C py 43 -1.713147 2 C s
Vector 87 Occ=0.000000D+00 E= 8.748899D-02
MO Center= -1.6D-02, -1.1D+00, -8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.514608 10 C s 16 -5.143956 1 C py
101 -4.085472 4 C s 208 -3.329395 9 N s
104 2.654474 4 C pz 266 2.384019 11 N s
239 -2.023647 10 C py 17 1.804479 1 C pz
269 -1.697850 11 N pz 178 -1.622028 7 H s
Vector 88 Occ=0.000000D+00 E= 8.978464D-02
MO Center= -8.2D-01, -1.0D+00, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 4.460475 12 N s 353 -4.422740 14 N s
131 -3.802902 5 C px 160 3.489899 6 C px
162 -3.150056 6 C pz 188 3.126676 8 H s
237 -3.127541 10 C s 567 -3.055585 24 O s
208 2.706626 9 N s 102 2.527218 4 C px
Vector 89 Occ=0.000000D+00 E= 9.414768D-02
MO Center= 3.3D-01, -1.2D+00, -6.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.627692 1 C py 101 7.611609 4 C s
353 -7.207489 14 N s 266 -6.844005 11 N s
188 -6.470501 8 H s 103 6.229415 4 C py
208 -6.152796 9 N s 131 4.915296 5 C px
44 4.735305 2 C px 161 3.748532 6 C py
Vector 90 Occ=0.000000D+00 E= 9.828492D-02
MO Center= -5.7D-01, -2.2D-01, -8.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.206795 10 C s 15 -6.111598 1 C px
16 -5.717845 1 C py 73 -4.682415 3 C px
101 -4.567906 4 C s 178 -4.544806 7 H s
131 -4.366706 5 C px 160 4.165791 6 C px
74 -3.921976 3 C py 44 3.467444 2 C px
Vector 91 Occ=0.000000D+00 E= 1.032428D-01
MO Center= 1.3D-01, -1.3D+00, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.190859 5 C px 73 6.812751 3 C px
178 5.844003 7 H s 188 -5.363888 8 H s
160 -3.735183 6 C px 74 3.388334 3 C py
102 -3.313537 4 C px 15 3.160645 1 C px
208 -2.982637 9 N s 16 2.843807 1 C py
Vector 92 Occ=0.000000D+00 E= 1.071049D-01
MO Center= 2.9D-01, 1.0D-01, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.941458 18 O s 266 4.097867 11 N s
295 3.143671 12 N s 353 -3.107149 14 N s
237 -2.878248 10 C s 101 -2.858671 4 C s
354 -2.725040 14 N px 46 -2.435954 2 C pz
355 2.433107 14 N py 470 -2.255448 20 O s
Vector 93 Occ=0.000000D+00 E= 1.110009D-01
MO Center= -9.0D-01, -7.9D-02, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.455118 10 C s 16 5.768883 1 C py
101 5.305570 4 C s 266 -4.655743 11 N s
74 4.531201 3 C py 178 4.162804 7 H s
211 4.078509 9 N pz 73 3.755065 3 C px
295 3.714158 12 N s 103 -3.586254 4 C py
Vector 94 Occ=0.000000D+00 E= 1.151154D-01
MO Center= -5.8D-01, -7.5D-01, -3.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.379649 10 C s 131 -6.283337 5 C px
101 -6.008961 4 C s 160 5.752808 6 C px
178 5.308332 7 H s 188 5.132521 8 H s
208 -4.737057 9 N s 14 -4.393278 1 C s
295 -4.013727 12 N s 266 3.954909 11 N s
Vector 95 Occ=0.000000D+00 E= 1.167875D-01
MO Center= -2.4D-01, 3.5D-01, -4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.421136 10 C s 266 -3.934967 11 N s
268 3.842908 11 N py 382 -3.743220 16 H s
295 -3.497429 12 N s 499 -3.174097 21 O s
211 3.026846 9 N pz 17 2.821446 1 C pz
45 2.807218 2 C py 103 2.745438 4 C py
Vector 96 Occ=0.000000D+00 E= 1.230442D-01
MO Center= 4.3D-01, 5.1D-02, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 5.071889 20 O s 268 4.970140 11 N py
353 4.973802 14 N s 237 -4.603228 10 C s
101 4.519069 4 C s 16 4.286141 1 C py
160 -4.027768 6 C px 15 3.566747 1 C px
499 -3.490677 21 O s 266 -3.198772 11 N s
Vector 97 Occ=0.000000D+00 E= 1.300674D-01
MO Center= -3.7D-01, 9.6D-01, -7.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.313333 9 N s 17 -7.757023 1 C pz
16 -6.241901 1 C py 46 6.035104 2 C pz
266 -5.924287 11 N s 162 5.360552 6 C pz
382 -5.022999 16 H s 75 -4.313334 3 C pz
372 4.278195 15 H s 101 -4.039004 4 C s
Vector 98 Occ=0.000000D+00 E= 1.341843D-01
MO Center= 1.2D-01, 5.0D-01, -6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.351974 1 C py 101 16.709841 4 C s
237 -9.398103 10 C s 160 -8.167363 6 C px
208 -7.973181 9 N s 266 -7.093147 11 N s
132 6.777388 5 C py 159 -4.935496 6 C s
43 -4.651611 2 C s 295 4.534772 12 N s
Vector 99 Occ=0.000000D+00 E= 1.356202D-01
MO Center= -1.0D+00, -5.4D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.098648 2 C px 567 -5.785935 24 O s
15 -5.508535 1 C px 73 -5.129707 3 C px
103 -5.035197 4 C py 45 -4.768339 2 C py
132 4.628910 5 C py 538 4.616666 23 O s
237 4.564939 10 C s 296 -4.457441 12 N px
Vector 100 Occ=0.000000D+00 E= 1.368539D-01
MO Center= -2.1D-01, 6.0D-01, -8.6D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.291252 11 N s 101 -11.084988 4 C s
16 -10.947897 1 C py 208 -7.806543 9 N s
382 5.412929 16 H s 162 5.074848 6 C pz
44 -4.979132 2 C px 269 -4.475108 11 N pz
237 4.389958 10 C s 159 4.142826 6 C s
Vector 101 Occ=0.000000D+00 E= 1.469356D-01
MO Center= -5.9D-01, 8.2D-01, -3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.941742 1 C py 160 -10.595367 6 C px
208 -10.619414 9 N s 101 9.160913 4 C s
353 8.579088 14 N s 237 -7.727638 10 C s
15 7.001117 1 C px 74 5.091782 3 C py
43 -4.748810 2 C s 131 4.087432 5 C px
Vector 102 Occ=0.000000D+00 E= 1.488013D-01
MO Center= -3.5D-01, -3.3D-01, -2.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.155498 1 C py 101 10.227671 4 C s
44 9.278761 2 C px 15 -8.290557 1 C px
132 7.106844 5 C py 237 -7.089764 10 C s
266 -6.126134 11 N s 102 5.922003 4 C px
160 5.938529 6 C px 159 -5.337194 6 C s
Vector 103 Occ=0.000000D+00 E= 1.553603D-01
MO Center= -4.4D-02, -1.6D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.253149 14 N s 160 -7.223925 6 C px
208 -5.535140 9 N s 266 5.336834 11 N s
470 5.354007 20 O s 268 5.195338 11 N py
499 -5.202362 21 O s 103 4.842936 4 C py
131 4.715223 5 C px 412 -3.570183 18 O s
Vector 104 Occ=0.000000D+00 E= 1.557016D-01
MO Center= 2.0D-01, 2.1D-02, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.297899 9 N s 266 -7.268791 11 N s
237 6.683925 10 C s 44 -6.477743 2 C px
353 -5.188840 14 N s 15 4.626194 1 C px
295 -4.533061 12 N s 567 4.555601 24 O s
46 -3.485355 2 C pz 269 3.481712 11 N pz
Vector 105 Occ=0.000000D+00 E= 1.579019D-01
MO Center= 2.9D-01, 6.2D-01, -9.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.998504 2 C py 16 -6.769201 1 C py
101 -5.539105 4 C s 441 -5.507681 19 O s
74 -5.338975 3 C py 392 -4.760692 17 H s
43 4.355865 2 C s 132 -4.155656 5 C py
353 3.991586 14 N s 239 3.878906 10 C py
Vector 106 Occ=0.000000D+00 E= 1.662999D-01
MO Center= -2.4D-01, 2.0D-01, -3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.347292 1 C py 101 14.218427 4 C s
295 -9.844057 12 N s 266 -9.427866 11 N s
74 8.319907 3 C py 132 7.901288 5 C py
160 -5.881118 6 C px 103 -5.354865 4 C py
237 -5.222014 10 C s 441 -5.053820 19 O s
Vector 107 Occ=0.000000D+00 E= 1.720427D-01
MO Center= 7.6D-01, 3.5D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.918726 18 O s 46 -5.845108 2 C pz
266 4.810598 11 N s 538 -4.816221 23 O s
208 -4.717491 9 N s 355 4.234628 14 N py
441 -4.028313 19 O s 237 -3.924914 10 C s
295 3.512034 12 N s 354 -3.444906 14 N px
Vector 108 Occ=0.000000D+00 E= 1.774906D-01
MO Center= -7.1D-01, -9.3D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.697198 6 C px 208 11.617006 9 N s
353 -10.163053 14 N s 266 -9.121286 11 N s
17 -6.390233 1 C pz 211 4.889279 9 N pz
15 -4.818114 1 C px 412 3.929715 18 O s
268 3.877182 11 N py 45 -3.668171 2 C py
Vector 109 Occ=0.000000D+00 E= 1.812093D-01
MO Center= -5.4D-01, -9.4D-01, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 22.327164 12 N s 44 14.913995 2 C px
45 -10.110670 2 C py 46 -8.752815 2 C pz
74 7.451196 3 C py 103 -7.066503 4 C py
17 6.941589 1 C pz 162 -5.815962 6 C pz
159 -5.656487 6 C s 353 -5.448195 14 N s
Vector 110 Occ=0.000000D+00 E= 1.821197D-01
MO Center= -1.4D-01, -9.9D-01, -7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.627442 11 N s 295 -14.202805 12 N s
16 -11.862291 1 C py 101 -11.024508 4 C s
44 -9.359087 2 C px 103 -8.518329 4 C py
237 7.840863 10 C s 131 -5.509778 5 C px
159 5.106810 6 C s 43 4.797187 2 C s
Vector 111 Occ=0.000000D+00 E= 1.853202D-01
MO Center= -2.9D-01, -7.5D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.385866 1 C py 208 -10.805444 9 N s
17 10.132418 1 C pz 15 9.078580 1 C px
160 -8.985849 6 C px 101 8.559538 4 C s
46 -6.697676 2 C pz 44 -6.112971 2 C px
162 -5.411715 6 C pz 295 -5.058814 12 N s
Vector 112 Occ=0.000000D+00 E= 1.863448D-01
MO Center= -2.0D-01, -6.0D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.804139 14 N s 160 -10.403618 6 C px
162 8.426489 6 C pz 161 -6.451780 6 C py
17 -5.336894 1 C pz 132 5.228944 5 C py
441 -5.148673 19 O s 43 -4.448637 2 C s
74 4.437050 3 C py 103 -4.345900 4 C py
Vector 113 Occ=0.000000D+00 E= 1.963708D-01
MO Center= -1.5D-01, 6.2D-01, -4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.425997 10 C s 266 13.451738 11 N s
101 -12.297421 4 C s 16 -11.614260 1 C py
160 11.463280 6 C px 208 -11.204247 9 N s
353 -10.962467 14 N s 162 -7.988633 6 C pz
132 -6.355437 5 C py 17 5.926103 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085643D-01
MO Center= 7.2D-01, -2.9D-01, -1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.524241 1 C py 101 18.904939 4 C s
353 -17.156064 14 N s 266 -12.357283 11 N s
237 -10.663449 10 C s 132 8.295564 5 C py
72 8.040256 3 C s 295 -7.864596 12 N s
268 7.347143 11 N py 14 7.246632 1 C s
Vector 115 Occ=0.000000D+00 E= 2.098720D-01
MO Center= 2.6D-01, -3.0D-02, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.637237 1 C py 101 6.710958 4 C s
208 -6.282639 9 N s 160 -5.440256 6 C px
237 -4.220285 10 C s 74 4.064990 3 C py
15 4.014160 1 C px 355 -3.557345 14 N py
132 3.303122 5 C py 382 -3.171595 16 H s
Vector 116 Occ=0.000000D+00 E= 2.143447D-01
MO Center= -9.3D-02, -1.9D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.780070 1 C pz 16 -7.654938 1 C py
295 -6.723314 12 N s 101 -6.473798 4 C s
46 -5.809693 2 C pz 266 5.764434 11 N s
162 -5.471936 6 C pz 44 -5.155630 2 C px
353 4.999194 14 N s 160 -3.982162 6 C px
Vector 117 Occ=0.000000D+00 E= 2.189773D-01
MO Center= 3.0D-01, -6.8D-01, -8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.591384 2 C px 295 10.028426 12 N s
15 -7.033605 1 C px 16 6.012656 1 C py
45 -5.735721 2 C py 159 -5.158984 6 C s
188 -5.170950 8 H s 131 5.039826 5 C px
567 -4.669537 24 O s 46 -4.576040 2 C pz
Vector 118 Occ=0.000000D+00 E= 2.244575D-01
MO Center= -1.0D-02, -3.9D-01, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.128059 1 C py 101 12.545095 4 C s
44 8.818560 2 C px 266 -7.774877 11 N s
74 7.131219 3 C py 353 6.742325 14 N s
237 -6.231747 10 C s 159 -5.778056 6 C s
162 5.058863 6 C pz 208 -5.057227 9 N s
Vector 119 Occ=0.000000D+00 E= 2.276703D-01
MO Center= -2.5D-02, -1.7D-01, -1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.719091 1 C pz 46 -7.490176 2 C pz
266 7.388143 11 N s 16 -7.199954 1 C py
15 6.553520 1 C px 101 -5.336302 4 C s
160 -4.902467 6 C px 159 4.603012 6 C s
178 -4.445015 7 H s 211 -4.417363 9 N pz
Vector 120 Occ=0.000000D+00 E= 2.314203D-01
MO Center= -3.6D-01, 4.9D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.825037 14 N s 160 -8.248956 6 C px
237 8.253981 10 C s 17 -5.305328 1 C pz
161 -5.094363 6 C py 16 -5.068608 1 C py
470 -5.058721 20 O s 162 4.788771 6 C pz
295 4.657802 12 N s 268 -4.511607 11 N py
Vector 121 Occ=0.000000D+00 E= 2.394708D-01
MO Center= -2.1D-01, -1.0D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.346871 6 C px 16 -10.340682 1 C py
353 -9.197161 14 N s 15 -9.012775 1 C px
101 -7.974730 4 C s 131 -6.624257 5 C px
43 5.990764 2 C s 161 4.590676 6 C py
44 3.874658 2 C px 132 -3.598810 5 C py
Vector 122 Occ=0.000000D+00 E= 2.428846D-01
MO Center= -6.3D-01, -1.2D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.561977 1 C py 237 -12.016941 10 C s
101 9.947067 4 C s 45 9.833971 2 C py
103 8.724706 4 C py 132 6.211692 5 C py
208 -5.830395 9 N s 297 -5.701395 12 N py
74 -4.706742 3 C py 162 4.118461 6 C pz
Vector 123 Occ=0.000000D+00 E= 2.497989D-01
MO Center= -7.4D-01, 2.4D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.515171 2 C px 16 10.381824 1 C py
101 10.398330 4 C s 15 -10.275070 1 C px
237 -8.682781 10 C s 73 -6.841087 3 C px
132 5.562211 5 C py 266 -5.382725 11 N s
17 -4.703453 1 C pz 72 4.554543 3 C s
Vector 124 Occ=0.000000D+00 E= 2.516565D-01
MO Center= -6.5D-01, -4.8D-02, -2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.613307 1 C pz 237 9.556874 10 C s
162 -8.172939 6 C pz 16 -7.565134 1 C py
297 -7.498722 12 N py 295 -6.906627 12 N s
101 -6.870668 4 C s 538 6.844740 23 O s
160 5.534702 6 C px 74 -5.418944 3 C py
Vector 125 Occ=0.000000D+00 E= 2.581872D-01
MO Center= 3.3D-01, -8.5D-01, -3.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.223765 11 N s 16 -11.077593 1 C py
101 -11.036574 4 C s 132 -10.411143 5 C py
237 -8.397975 10 C s 17 -7.308330 1 C pz
43 6.768492 2 C s 74 -6.047234 3 C py
159 5.791850 6 C s 160 5.114996 6 C px
Vector 126 Occ=0.000000D+00 E= 2.603065D-01
MO Center= 7.3D-02, -1.9D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.300295 1 C py 101 24.214102 4 C s
208 -20.883804 9 N s 17 13.968328 1 C pz
160 -12.563674 6 C px 237 -11.211197 10 C s
15 11.042796 1 C px 131 10.595946 5 C px
74 10.483987 3 C py 46 -9.926871 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.621672D-01
MO Center= -2.3D-01, -7.4D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.865358 1 C py 101 12.463975 4 C s
295 -9.004796 12 N s 266 -8.728058 11 N s
237 -8.040914 10 C s 132 6.557239 5 C py
45 6.179808 2 C py 15 -5.935722 1 C px
102 4.785904 4 C px 103 4.699565 4 C py
Vector 128 Occ=0.000000D+00 E= 2.693989D-01
MO Center= -1.8D-01, 3.8D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.445851 10 C s 208 -11.015536 9 N s
266 8.234198 11 N s 295 7.243051 12 N s
44 6.789167 2 C px 15 -6.279113 1 C px
233 5.424983 10 C s 161 -3.975211 6 C py
73 -3.856814 3 C px 160 3.773669 6 C px
Vector 129 Occ=0.000000D+00 E= 2.769416D-01
MO Center= -3.1D-01, 1.5D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 18.066618 1 C pz 46 -13.768733 2 C pz
162 -11.738857 6 C pz 295 10.048109 12 N s
353 -8.379810 14 N s 237 -7.918447 10 C s
16 7.624408 1 C py 266 -7.476753 11 N s
101 7.299864 4 C s 15 6.731919 1 C px
Vector 130 Occ=0.000000D+00 E= 2.797784D-01
MO Center= 8.9D-02, -9.0D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.927137 9 N s 44 -5.699147 2 C px
16 -4.751856 1 C py 297 4.566470 12 N py
499 4.416328 21 O s 104 4.238423 4 C pz
295 -4.222157 12 N s 103 -4.092058 4 C py
266 -3.996934 11 N s 161 -3.973145 6 C py
Vector 131 Occ=0.000000D+00 E= 2.870966D-01
MO Center= 1.2D-02, 3.1D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.342246 9 N s 353 15.219815 14 N s
16 -14.966258 1 C py 15 -14.820578 1 C px
101 -13.083817 4 C s 161 -10.517832 6 C py
131 -7.953821 5 C px 160 7.188825 6 C px
355 6.882690 14 N py 233 -6.685819 10 C s
Vector 132 Occ=0.000000D+00 E= 2.903379D-01
MO Center= 2.0D-01, -6.2D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.479156 6 C py 355 -7.566297 14 N py
73 -7.171558 3 C px 208 -7.169833 9 N s
353 -7.119230 14 N s 14 6.844449 1 C s
441 6.639151 19 O s 72 6.353756 3 C s
162 -5.994318 6 C pz 101 5.838315 4 C s
Vector 133 Occ=0.000000D+00 E= 2.927897D-01
MO Center= 5.2D-01, -5.4D-02, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.979627 14 N s 16 6.953572 1 C py
208 -6.379836 9 N s 155 -5.306103 6 C s
101 4.686981 4 C s 354 -4.557606 14 N px
15 -4.112586 1 C px 159 -3.973563 6 C s
238 3.766316 10 C px 392 -3.298804 17 H s
Vector 134 Occ=0.000000D+00 E= 2.949640D-01
MO Center= -2.4D-01, -1.6D+00, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.406863 5 C px 73 11.531896 3 C px
102 -8.854930 4 C px 266 8.840047 11 N s
160 -8.376526 6 C px 188 -7.863178 8 H s
208 -7.128437 9 N s 15 6.454330 1 C px
44 -6.091275 2 C px 103 5.088789 4 C py
Vector 135 Occ=0.000000D+00 E= 2.983604D-01
MO Center= -1.1D+00, -7.0D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.984733 1 C py 101 15.664524 4 C s
208 -13.641963 9 N s 15 12.998930 1 C px
295 12.112523 12 N s 160 -10.541579 6 C px
43 -8.958390 2 C s 266 -7.066002 11 N s
74 6.521874 3 C py 237 -6.230205 10 C s
Vector 136 Occ=0.000000D+00 E= 3.018879D-01
MO Center= 3.9D-01, -5.3D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.247843 1 C px 353 -6.111502 14 N s
44 -5.361014 2 C px 160 -5.343242 6 C px
355 4.874399 14 N py 412 4.195203 18 O s
46 4.055294 2 C pz 298 -3.956276 12 N pz
210 -3.724494 9 N py 354 3.652746 14 N px
Vector 137 Occ=0.000000D+00 E= 3.125794D-01
MO Center= 9.2D-01, 5.2D-01, -9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.631936 11 N s 353 -7.832570 14 N s
101 -5.438101 4 C s 208 -5.387612 9 N s
237 4.686821 10 C s 269 -3.975488 11 N pz
16 -3.508077 1 C py 267 -3.395948 11 N px
412 3.337382 18 O s 209 3.030707 9 N px
Vector 138 Occ=0.000000D+00 E= 3.143881D-01
MO Center= -1.2D-01, 1.4D-01, 8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.866067 9 N s 16 -15.389173 1 C py
266 -14.670481 11 N s 160 8.332679 6 C px
101 -7.360764 4 C s 15 -6.664984 1 C px
45 6.641069 2 C py 353 -6.174151 14 N s
161 6.135906 6 C py 268 6.154412 11 N py
Vector 139 Occ=0.000000D+00 E= 3.153051D-01
MO Center= -8.4D-01, 4.2D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 12.094582 12 N s 16 8.759435 1 C py
296 8.521729 12 N px 237 -8.070705 10 C s
15 7.921277 1 C px 208 7.931634 9 N s
43 -7.553067 2 C s 160 -7.353806 6 C px
101 6.924263 4 C s 39 -5.823455 2 C s
Vector 140 Occ=0.000000D+00 E= 3.179295D-01
MO Center= 3.8D-01, -4.1D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.735266 11 N s 295 -7.961138 12 N s
101 -7.868263 4 C s 210 -7.841120 9 N py
208 -7.168844 9 N s 324 6.257372 13 O s
354 6.258134 14 N px 16 -6.198579 1 C py
45 5.969869 2 C py 161 -5.254458 6 C py
Vector 141 Occ=0.000000D+00 E= 3.227611D-01
MO Center= 2.2D-01, 4.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.505978 9 N s 266 -17.982879 11 N s
17 -9.160052 1 C pz 211 8.391572 9 N pz
269 8.231399 11 N pz 44 7.837832 2 C px
15 -7.287940 1 C px 237 6.570442 10 C s
162 6.313758 6 C pz 295 5.112357 12 N s
Vector 142 Occ=0.000000D+00 E= 3.255916D-01
MO Center= 3.8D-01, 6.3D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 37.167209 11 N s 208 -15.704156 9 N s
211 -11.519843 9 N pz 161 -11.376768 6 C py
101 -11.187005 4 C s 268 -9.388121 11 N py
103 -7.325802 4 C py 269 -7.249877 11 N pz
15 -6.238140 1 C px 14 -5.827891 1 C s
Vector 143 Occ=0.000000D+00 E= 3.317164D-01
MO Center= 9.9D-02, 1.4D+00, 7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.200044 11 N s 237 -9.068905 10 C s
295 7.398183 12 N s 211 -5.718048 9 N pz
160 4.636147 6 C px 131 -4.444858 5 C px
101 -4.382586 4 C s 240 -4.085190 10 C pz
208 -3.808452 9 N s 44 3.756662 2 C px
Vector 144 Occ=0.000000D+00 E= 3.359493D-01
MO Center= -5.2D-01, 1.3D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.638904 9 N py 237 -12.704658 10 C s
101 10.190920 4 C s 266 -9.370337 11 N s
353 9.163529 14 N s 160 -8.139295 6 C px
45 8.038058 2 C py 10 7.822379 1 C s
208 -7.321366 9 N s 44 6.710612 2 C px
Vector 145 Occ=0.000000D+00 E= 3.402341D-01
MO Center= -5.0D-01, -8.1D-01, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.458982 3 C py 15 5.061506 1 C px
295 -4.792055 12 N s 160 -4.482363 6 C px
162 -4.401769 6 C pz 353 -4.319500 14 N s
355 -4.265582 14 N py 441 4.214997 19 O s
266 4.168950 11 N s 17 4.030732 1 C pz
Vector 146 Occ=0.000000D+00 E= 3.472789D-01
MO Center= 8.4D-01, -2.3D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 38.035532 11 N s 101 -26.403136 4 C s
16 -23.910688 1 C py 160 15.488320 6 C px
211 -10.362705 9 N pz 14 -9.617582 1 C s
43 8.111822 2 C s 441 -8.071192 19 O s
208 -7.651697 9 N s 132 -7.418550 5 C py
Vector 147 Occ=0.000000D+00 E= 3.491266D-01
MO Center= -2.7D-01, -2.3D-01, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.073699 1 C py 101 23.187572 4 C s
266 -19.467871 11 N s 237 -15.296926 10 C s
44 9.583341 2 C px 159 -9.514792 6 C s
353 8.260628 14 N s 15 -7.986456 1 C px
103 7.478849 4 C py 132 6.773790 5 C py
Vector 148 Occ=0.000000D+00 E= 3.555911D-01
MO Center= 7.4D-01, -3.5D-01, 9.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.267483 1 C py 160 -14.900236 6 C px
208 -9.280688 9 N s 101 8.552075 4 C s
43 -6.574841 2 C s 353 5.959407 14 N s
103 5.672874 4 C py 131 5.548481 5 C px
355 -5.515584 14 N py 15 5.333950 1 C px
Vector 149 Occ=0.000000D+00 E= 3.608612D-01
MO Center= -1.1D+00, -4.4D-02, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.742881 2 C px 266 14.593638 11 N s
16 13.197911 1 C py 45 -11.612684 2 C py
15 -10.412041 1 C px 353 10.420262 14 N s
208 -9.955144 9 N s 159 -9.507986 6 C s
74 7.316679 3 C py 161 -6.174064 6 C py
Vector 150 Occ=0.000000D+00 E= 3.628323D-01
MO Center= 3.6D-01, 7.5D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 31.618782 11 N s 208 -20.153467 9 N s
211 -13.964358 9 N pz 295 10.286479 12 N s
101 -9.636542 4 C s 268 -9.120058 11 N py
45 -8.271892 2 C py 353 7.977022 14 N s
160 -7.346641 6 C px 14 -7.168479 1 C s
Vector 151 Occ=0.000000D+00 E= 3.685144D-01
MO Center= 2.2D-01, 2.2D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.938006 1 C py 101 13.372335 4 C s
237 -11.916108 10 C s 208 -10.697833 9 N s
160 -8.693350 6 C px 45 7.724571 2 C py
353 6.183273 14 N s 103 6.018929 4 C py
412 -5.613171 18 O s 355 -5.321576 14 N py
Vector 152 Occ=0.000000D+00 E= 3.713150D-01
MO Center= -1.6D-01, 3.4D-01, -1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.317078 4 C py 266 -13.242657 11 N s
16 11.984781 1 C py 297 -11.641588 12 N py
161 10.506837 6 C py 538 9.804308 23 O s
295 -9.747731 12 N s 101 8.397664 4 C s
45 6.425240 2 C py 74 -6.035321 3 C py
Vector 153 Occ=0.000000D+00 E= 3.785658D-01
MO Center= -2.4D-01, -4.7D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.126630 1 C py 295 -12.530324 12 N s
103 12.440657 4 C py 45 11.800386 2 C py
101 10.407958 4 C s 208 -9.907790 9 N s
74 -6.800921 3 C py 355 -6.512450 14 N py
268 6.451988 11 N py 441 6.307775 19 O s
Vector 154 Occ=0.000000D+00 E= 3.833058D-01
MO Center= 1.3D-01, 8.5D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 35.013581 1 C py 101 34.979107 4 C s
266 -29.926158 11 N s 208 -25.184348 9 N s
103 13.086628 4 C py 237 -12.948526 10 C s
14 11.710073 1 C s 72 11.679830 3 C s
45 11.438591 2 C py 44 10.663016 2 C px
Vector 155 Occ=0.000000D+00 E= 3.892969D-01
MO Center= 7.1D-02, 7.6D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 47.186990 11 N s 101 -35.480128 4 C s
16 -30.496721 1 C py 208 -17.961850 9 N s
211 -17.304304 9 N pz 237 17.154699 10 C s
132 -13.657393 5 C py 44 -12.597079 2 C px
268 -12.237082 11 N py 14 -11.875436 1 C s
Vector 156 Occ=0.000000D+00 E= 3.946173D-01
MO Center= -7.0D-01, 6.8D-02, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.448554 1 C py 295 24.737486 12 N s
101 22.978733 4 C s 160 -19.667464 6 C px
43 -12.920900 2 C s 353 12.332598 14 N s
208 -11.856833 9 N s 15 11.679326 1 C px
567 -11.291297 24 O s 132 9.563547 5 C py
Vector 157 Occ=0.000000D+00 E= 4.005143D-01
MO Center= 3.8D-01, 4.9D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.523732 1 C py 208 -22.596902 9 N s
101 15.425219 4 C s 353 -14.322544 14 N s
160 -10.278089 6 C px 470 -9.873598 20 O s
15 8.763200 1 C px 17 8.787652 1 C pz
132 7.859099 5 C py 131 7.612735 5 C px
Vector 158 Occ=0.000000D+00 E= 4.113966D-01
MO Center= 7.4D-01, 7.8D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 27.878977 9 N s 353 -26.701381 14 N s
16 -17.276293 1 C py 160 12.658083 6 C px
266 -12.607879 11 N s 101 -11.304703 4 C s
441 11.222393 19 O s 295 10.203235 12 N s
267 9.717321 11 N px 17 -9.331033 1 C pz
Vector 159 Occ=0.000000D+00 E= 4.139174D-01
MO Center= -8.0D-01, 6.5D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 22.734970 12 N s 44 19.167599 2 C px
15 -15.848181 1 C px 160 12.417093 6 C px
237 12.359922 10 C s 296 -11.830978 12 N px
567 -10.714410 24 O s 45 -10.611921 2 C py
470 -8.388868 20 O s 46 -7.616320 2 C pz
Vector 160 Occ=0.000000D+00 E= 4.175982D-01
MO Center= 7.5D-01, 2.1D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 25.954841 14 N s 208 21.557355 9 N s
16 -14.260088 1 C py 266 -11.891619 11 N s
237 10.539006 10 C s 412 -10.247648 18 O s
101 -9.606353 4 C s 295 9.637081 12 N s
441 -8.645645 19 O s 269 8.546011 11 N pz
Vector 161 Occ=0.000000D+00 E= 4.276397D-01
MO Center= -4.1D-01, 2.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.321213 11 N s 101 -15.397538 4 C s
16 -14.352936 1 C py 211 -13.022929 9 N pz
295 12.464500 12 N s 160 12.102181 6 C px
353 -10.184407 14 N s 567 -9.632065 24 O s
210 9.571375 9 N py 17 8.912369 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.377281D-01
MO Center= -4.3D-01, -7.7D-04, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.233246 11 N s 160 -11.534058 6 C px
15 9.560911 1 C px 44 -8.751524 2 C px
237 -7.778577 10 C s 17 -6.829296 1 C pz
162 6.836796 6 C pz 208 -5.867384 9 N s
68 5.524000 3 C s 356 -5.189683 14 N pz
Vector 163 Occ=0.000000D+00 E= 4.444878D-01
MO Center= 1.5D-02, -9.5D-02, -2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.674250 1 C py 101 12.677695 4 C s
470 -11.298345 20 O s 160 -9.939900 6 C px
266 -8.141241 11 N s 74 7.918978 3 C py
499 7.889764 21 O s 15 7.394505 1 C px
39 -6.911946 2 C s 155 -6.824757 6 C s
Vector 164 Occ=0.000000D+00 E= 4.487909D-01
MO Center= -3.1D-02, -8.7D-02, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.647599 11 N s 101 -15.598216 4 C s
470 -14.426494 20 O s 44 -13.543319 2 C px
74 -10.533808 3 C py 16 -9.907449 1 C py
46 8.662305 2 C pz 17 -8.421348 1 C pz
132 -7.893879 5 C py 160 -7.566222 6 C px
Vector 165 Occ=0.000000D+00 E= 4.583686D-01
MO Center= -1.1D-02, -4.8D-01, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.438483 1 C py 101 13.427290 4 C s
208 -12.270962 9 N s 441 11.017745 19 O s
355 -6.021220 14 N py 324 -5.548629 13 O s
210 5.342252 9 N py 237 -5.046038 10 C s
412 -4.969144 18 O s 72 4.807612 3 C s
Vector 166 Occ=0.000000D+00 E= 4.659449D-01
MO Center= -3.2D-01, -6.2D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.176979 12 N s 266 12.211264 11 N s
538 -11.442325 23 O s 237 -9.578009 10 C s
353 9.009070 14 N s 441 -8.511263 19 O s
68 -8.239239 3 C s 499 -8.192977 21 O s
44 8.030036 2 C px 10 -7.505414 1 C s
Vector 167 Occ=0.000000D+00 E= 4.673681D-01
MO Center= -8.9D-01, -1.6D-01, 5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 12.966732 23 O s 208 -11.171468 9 N s
567 -9.743215 24 O s 160 -8.081348 6 C px
295 -7.696812 12 N s 499 -7.508371 21 O s
268 7.293301 11 N py 266 7.155102 11 N s
297 -7.084704 12 N py 298 -6.852815 12 N pz
Vector 168 Occ=0.000000D+00 E= 4.761599D-01
MO Center= 2.0D-01, 3.4D-01, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.514615 9 N py 353 12.747882 14 N s
441 -11.656071 19 O s 295 -11.552786 12 N s
538 11.236590 23 O s 160 -9.642614 6 C px
266 -9.214710 11 N s 101 6.810871 4 C s
211 -6.783185 9 N pz 268 -6.582386 11 N py
Vector 169 Occ=0.000000D+00 E= 4.785097D-01
MO Center= 1.5D-02, -2.7D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.835547 19 O s 412 -11.021476 18 O s
266 10.609749 11 N s 567 -10.069111 24 O s
295 9.463693 12 N s 68 -8.656059 3 C s
208 -8.668050 9 N s 470 -8.652827 20 O s
44 8.501664 2 C px 268 -8.403417 11 N py
Vector 170 Occ=0.000000D+00 E= 4.832085D-01
MO Center= -1.5D-02, -5.7D-01, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 26.523235 11 N s 412 -13.819114 18 O s
160 -13.314367 6 C px 567 13.206851 24 O s
353 12.340925 14 N s 101 -12.214522 4 C s
44 -10.970800 2 C px 15 10.903101 1 C px
538 -10.841524 23 O s 208 -10.117810 9 N s
Vector 171 Occ=0.000000D+00 E= 4.947910D-01
MO Center= -6.2D-01, 1.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.776531 1 C py 266 -21.207175 11 N s
101 20.028278 4 C s 499 14.971280 21 O s
567 11.173905 24 O s 268 -10.965479 11 N py
538 -10.434537 23 O s 470 -9.632001 20 O s
210 8.898632 9 N py 237 -8.629099 10 C s
Vector 172 Occ=0.000000D+00 E= 5.009118D-01
MO Center= -1.8D-01, 6.8D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 13.265584 21 O s 567 -10.432026 24 O s
470 -10.212889 20 O s 16 9.977609 1 C py
101 9.530272 4 C s 266 -9.001629 11 N s
237 -8.781442 10 C s 10 -7.020185 1 C s
538 6.741065 23 O s 44 6.211003 2 C px
center of mass
--------------
x = -0.06526493 y = -0.02919518 z = 0.03234602
moments of inertia (a.u.)
------------------
4074.659280233498 -147.902112709910 575.881634172127
-147.902112709910 3681.566943442609 -532.572742703935
575.881634172127 -532.572742703935 6144.207887539402
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.195546 4.974326 4.974326 -10.144197
1 0 1 0 -2.197084 1.658543 1.658543 -5.514169
1 0 0 1 -1.573643 -0.410174 -0.410174 -0.753295
2 2 0 0 -88.900078 -773.530528 -773.530528 1458.160979
2 1 1 0 -5.063911 -35.870479 -35.870479 66.677046
2 1 0 1 0.914837 145.073655 145.073655 -289.232472
2 0 2 0 -67.712737 -900.313239 -900.313239 1732.913740
2 0 1 1 -3.771705 -129.648279 -129.648279 255.524852
2 0 0 2 -79.425541 -248.026628 -248.026628 416.627715
Line search:
step= 1.00 grad=-1.4D-06 hess=-9.2D-07 energy= -1015.931795 mode=accept
new step= 1.00 predicted energy= -1015.931795
--------
Step 41
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07211720 0.06531295 -0.17629257
2 C 6.0000 -1.27472203 -0.59343970 0.12313776
3 C 6.0000 -1.41721368 -1.96631453 0.05267285
4 C 6.0000 -0.32085828 -2.75340318 -0.28576176
5 C 6.0000 0.89267870 -2.14576432 -0.58847699
6 C 6.0000 0.98551746 -0.76565167 -0.55617022
7 H 1.0000 -2.37022032 -2.42223430 0.26916276
8 H 1.0000 1.76634917 -2.72432215 -0.85241240
9 N 7.0000 0.08844049 1.46784116 -0.10619859
10 C 6.0000 -0.40433921 2.39215511 -1.12076429
11 N 7.0000 0.47322236 1.99191471 1.11614522
12 N 7.0000 -2.48289589 0.16257906 0.53367285
13 O 8.0000 -0.50395958 -4.09425816 -0.30943794
14 N 7.0000 2.28945576 -0.19368041 -0.95836016
15 H 1.0000 -1.33126158 2.86839193 -0.80387345
16 H 1.0000 -0.56651815 1.81612553 -2.02690881
17 H 1.0000 0.34694552 3.15183539 -1.31618973
18 O 8.0000 3.28852162 -0.79013168 -0.58651599
19 O 8.0000 2.27443966 0.80441782 -1.66180916
20 O 8.0000 0.82149832 1.18824994 1.97292856
21 O 8.0000 0.45297636 3.20663693 1.21496617
22 H 1.0000 0.31430026 -4.54952497 -0.53318285
23 O 8.0000 -2.32628772 1.20134743 1.15400767
24 O 8.0000 -3.56205202 -0.32328652 0.22559743
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3132771646
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.1441974510 -5.5141693177 -0.7532949761
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931794665946
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.136282 0.123424 -0.333145 0.000047 0.000023 -0.000028
2 C -2.408875 -1.121438 0.232697 -0.000024 -0.000026 0.000055
3 C -2.678146 -3.715796 0.099537 0.000006 -0.000034 -0.000033
4 C -0.606334 -5.203178 -0.540011 -0.000001 -0.000005 -0.000045
5 C 1.686918 -4.054907 -1.112060 0.000000 -0.000037 0.000039
6 C 1.862358 -1.446872 -1.051009 0.000020 0.000004 0.000076
7 H -4.479067 -4.577359 0.508644 -0.000007 0.000006 -0.000003
8 H 3.337916 -5.148222 -1.610826 -0.000019 0.000012 -0.000054
9 N 0.167128 2.773818 -0.200686 -0.000103 -0.000029 0.000021
10 C -0.764090 4.520518 -2.117937 0.000050 0.000013 0.000036
11 N 0.894261 3.764173 2.109209 0.000032 0.000126 -0.000037
12 N -4.691993 0.307230 1.008495 0.000021 0.000093 -0.000015
13 O -0.952346 -7.737026 -0.584753 0.000034 0.000003 0.000051
14 N 4.326444 -0.366003 -1.811038 0.000010 -0.000042 -0.000007
15 H -2.515720 5.420475 -1.519101 -0.000020 -0.000013 -0.000013
16 H -1.070564 3.431980 -3.830302 -0.000017 0.000002 -0.000003
17 H 0.655632 5.956105 -2.487238 -0.000007 -0.000004 -0.000004
18 O 6.214405 -1.493132 -1.108355 0.000006 0.000006 0.000016
19 O 4.298068 1.520129 -3.140364 0.000007 0.000061 -0.000039
20 O 1.552407 2.245467 3.728294 0.000029 -0.000041 0.000038
21 O 0.856001 6.059665 2.295953 0.000003 -0.000056 -0.000018
22 H 0.593941 -8.597356 -1.007569 -0.000014 0.000015 -0.000007
23 O -4.396046 2.270217 2.180758 -0.000002 -0.000048 -0.000010
24 O -6.731302 -0.610923 0.426317 -0.000050 -0.000028 -0.000015
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 55.89 |
----------------------------------------
| WALL | 0.03 | 64.55 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 41 -1015.93179467 -2.3D-06 0.00007 0.00002 0.00256 0.01056 12325.1
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40352 0.00004
2 Stretch 1 6 1.39764 0.00001
3 Stretch 1 9 1.41343 0.00000
4 Stretch 2 3 1.38205 0.00002
5 Stretch 2 12 1.48317 0.00003
6 Stretch 3 4 1.39142 0.00001
7 Stretch 3 7 1.07840 0.00000
8 Stretch 4 5 1.39052 0.00000
9 Stretch 4 13 1.35351 -0.00002
10 Stretch 5 6 1.38361 0.00002
11 Stretch 5 8 1.08060 -0.00001
12 Stretch 6 14 1.47958 0.00004
13 Stretch 9 10 1.45826 -0.00002
14 Stretch 9 11 1.38450 0.00001
15 Stretch 10 15 1.08922 0.00001
16 Stretch 10 16 1.08591 0.00000
17 Stretch 10 17 1.08616 -0.00001
18 Stretch 11 20 1.22526 0.00006
19 Stretch 11 21 1.21890 -0.00006
20 Stretch 12 23 1.21999 -0.00004
21 Stretch 12 24 1.22293 0.00006
22 Stretch 13 22 0.96275 -0.00002
23 Stretch 14 18 1.22154 0.00001
24 Stretch 14 19 1.22117 0.00007
25 Bend 1 2 3 122.93637 -0.00001
26 Bend 1 2 12 121.18385 0.00000
27 Bend 1 6 5 123.27214 -0.00001
28 Bend 1 6 14 120.72647 0.00000
29 Bend 1 9 10 123.78440 -0.00001
30 Bend 1 9 11 116.80558 0.00003
31 Bend 2 1 6 115.29839 0.00000
32 Bend 2 1 9 123.53808 0.00001
33 Bend 2 3 4 119.54341 0.00000
34 Bend 2 3 7 120.05593 -0.00001
35 Bend 2 12 23 118.04666 0.00000
36 Bend 2 12 24 116.52442 0.00000
37 Bend 3 2 12 115.87927 0.00001
38 Bend 3 4 5 119.56524 0.00001
39 Bend 3 4 13 117.26131 0.00000
40 Bend 4 3 7 120.39755 0.00000
41 Bend 4 5 6 119.29850 0.00001
42 Bend 4 5 8 121.65552 0.00000
43 Bend 4 13 22 110.94994 0.00000
44 Bend 5 4 13 123.17220 -0.00001
45 Bend 5 6 14 116.00094 0.00000
46 Bend 6 1 9 121.16350 0.00000
47 Bend 6 5 8 119.04561 -0.00001
48 Bend 6 14 18 116.69757 -0.00001
49 Bend 6 14 19 117.49727 0.00001
50 Bend 9 10 15 111.24099 0.00000
51 Bend 9 10 16 107.14552 0.00000
52 Bend 9 10 17 109.55835 0.00000
53 Bend 9 11 20 116.62087 0.00000
54 Bend 9 11 21 116.37173 -0.00001
55 Bend 10 9 11 117.91990 -0.00002
56 Bend 15 10 16 110.34089 -0.00001
57 Bend 15 10 17 109.58264 0.00000
58 Bend 16 10 17 108.91570 0.00000
59 Bend 18 14 19 125.76709 0.00000
60 Bend 20 11 21 126.99140 0.00001
61 Bend 23 12 24 125.42593 0.00000
62 Torsion 1 2 3 4 2.17721 0.00000
63 Torsion 1 2 3 7 -178.46130 0.00000
64 Torsion 1 2 12 23 -31.37969 -0.00001
65 Torsion 1 2 12 24 149.21600 -0.00001
66 Torsion 1 6 5 4 2.81369 0.00000
67 Torsion 1 6 5 8 -177.40530 -0.00001
68 Torsion 1 6 14 18 141.01121 -0.00001
69 Torsion 1 6 14 19 -41.10192 0.00000
70 Torsion 1 9 10 15 101.17640 0.00000
71 Torsion 1 9 10 16 -19.50092 0.00001
72 Torsion 1 9 10 17 -137.51116 0.00001
73 Torsion 1 9 11 20 9.93389 0.00000
74 Torsion 1 9 11 21 -171.41840 -0.00001
75 Torsion 2 1 6 5 -2.57870 0.00000
76 Torsion 2 1 6 14 177.16536 -0.00001
77 Torsion 2 1 9 10 -77.42379 0.00002
78 Torsion 2 1 9 11 88.32799 0.00003
79 Torsion 2 3 4 5 -1.96250 -0.00001
80 Torsion 2 3 4 13 178.43317 -0.00001
81 Torsion 3 2 1 6 0.04990 0.00000
82 Torsion 3 2 1 9 -179.88321 -0.00001
83 Torsion 3 2 12 23 148.87369 0.00000
84 Torsion 3 2 12 24 -30.53062 0.00001
85 Torsion 3 4 5 6 -0.42853 0.00001
86 Torsion 3 4 5 8 179.79639 0.00002
87 Torsion 3 4 13 22 -178.66995 0.00000
88 Torsion 4 3 2 12 -178.08107 -0.00001
89 Torsion 4 5 6 14 -176.94152 0.00000
90 Torsion 5 4 3 7 178.67823 -0.00001
91 Torsion 5 4 13 22 1.74121 -0.00001
92 Torsion 5 6 1 9 177.35614 0.00001
93 Torsion 5 6 14 18 -39.22687 -0.00001
94 Torsion 5 6 14 19 138.66000 0.00000
95 Torsion 6 1 2 12 -179.67847 0.00002
96 Torsion 6 1 9 10 102.64688 0.00001
97 Torsion 6 1 9 11 -91.60133 0.00002
98 Torsion 6 5 4 13 179.15127 0.00001
99 Torsion 7 3 2 12 1.28042 -0.00001
100 Torsion 7 3 4 13 -0.92610 -0.00001
101 Torsion 8 5 4 13 -0.62381 0.00002
102 Torsion 8 5 6 14 2.83948 -0.00001
103 Torsion 9 1 2 12 0.38842 0.00001
104 Torsion 9 1 6 14 -2.89980 0.00000
105 Torsion 10 9 11 20 176.54799 0.00001
106 Torsion 10 9 11 21 -4.80430 0.00000
107 Torsion 11 9 10 15 -64.42816 -0.00002
108 Torsion 11 9 10 16 174.89452 -0.00001
109 Torsion 11 9 10 17 56.88429 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.29616E-07
Largest S eigenvalue : 6.10709E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.30D-07 5.21D-07 5.39D-07 2.08D-06 4.10D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 11850.0
Time prior to 1st pass: 11850.0
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9312796633 -2.44D+03 2.44D-04 3.30D-03 11875.2
d= 0,ls=0.0,diis 2 -1015.9317896554 -5.10D-04 3.08D-05 6.33D-05 11896.9
d= 0,ls=0.0,diis 3 -1015.9317851172 4.54D-06 1.96D-05 1.50D-04 11918.6
d= 0,ls=0.0,diis 4 -1015.9317959118 -1.08D-05 8.51D-06 3.65D-05 11940.3
d= 0,ls=0.0,diis 5 -1015.9317992467 -3.33D-06 2.65D-06 2.34D-06 11961.9
d= 0,ls=0.0,diis 6 -1015.9317994640 -2.17D-07 1.16D-06 2.78D-07 11983.5
Total DFT energy = -1015.931799463995
One electron energy = -4217.015557243645
Coulomb energy = 1904.527888561869
Exchange-Corr. energy = -127.865834679229
Nuclear repulsion energy = 1424.421703897010
Numeric. integr. density = 132.000027440635
Total iterative time = 133.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023577D+01
MO Center= -4.0D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565247 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274026D+00
MO Center= 2.2D+00, -5.1D-02, -9.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.376432 14 N s 404 0.256207 18 O s
433 0.257408 19 O s 349 0.168603 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273164D+00
MO Center= -2.3D+00, 3.0D-01, 5.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.375949 12 N s 530 0.258834 23 O s
559 0.253369 24 O s 291 0.162408 12 N s
534 0.153224 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262567D+00
MO Center= 4.7D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.399990 11 N s 491 0.250286 21 O s
462 0.239622 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130044D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505047 13 O s 320 0.349220 13 O s
312 -0.171464 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101674D+00
MO Center= 2.5D+00, -6.9D-02, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.354996 18 O s 433 -0.354574 19 O s
408 0.243566 18 O s 437 -0.243153 19 O s
347 -0.154918 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100308D+00
MO Center= -2.7D+00, 3.2D-01, 6.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.355560 24 O s 530 -0.351427 23 O s
534 -0.248898 23 O s 563 0.247900 24 O s
289 -0.150704 12 N py
Vector 25 Occ=2.000000D+00 E=-1.081037D+00
MO Center= 5.5D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350681 21 O s 462 -0.347422 20 O s
466 -0.256400 20 O s 495 0.253624 21 O s
260 0.203060 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015503D+00
MO Center= 9.8D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401923 9 N s 204 0.241343 9 N s
6 0.179909 1 C s
Vector 27 Occ=2.000000D+00 E=-9.414000D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221152 6 C s 35 0.213304 2 C s
122 0.185001 5 C s 64 0.179568 3 C s
200 -0.156762 9 N s
Vector 28 Occ=2.000000D+00 E=-8.768019D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262840 2 C s 151 -0.255707 6 C s
353 0.165668 14 N s 64 0.164532 3 C s
295 -0.162992 12 N s 122 -0.156317 5 C s
Vector 29 Occ=2.000000D+00 E=-8.348027D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.279032 4 C s 6 -0.179543 1 C s
122 0.172338 5 C s 64 0.170196 3 C s
Vector 30 Occ=2.000000D+00 E=-7.733524D-01
MO Center= -4.7D-03, 8.8D-01, -2.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.190376 11 N s 6 -0.188624 1 C s
229 -0.173518 10 C s
Vector 31 Occ=2.000000D+00 E=-7.700774D-01
MO Center= -2.3D-01, 1.2D+00, -5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.323903 10 C s 6 -0.176877 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563329D-01
MO Center= 5.1D-02, -1.5D+00, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280029 5 C s 64 -0.261699 3 C s
345 -0.162092 14 N s
Vector 33 Occ=2.000000D+00 E=-6.988461D-01
MO Center= -4.5D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217814 4 C s 318 0.157746 13 O py
Vector 34 Occ=2.000000D+00 E=-6.489593D-01
MO Center= -2.3D-01, -5.9D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.144171 1 C py 287 -0.143880 12 N s
151 -0.137741 6 C s
Vector 35 Occ=2.000000D+00 E=-6.391081D-01
MO Center= 1.9D-01, -2.8D-01, -3.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218550 14 N s 408 -0.170338 18 O s
404 -0.166157 18 O s 437 -0.164766 19 O s
433 -0.160122 19 O s
Vector 36 Occ=2.000000D+00 E=-6.189288D-01
MO Center= 7.5D-02, -9.5D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154327 19 O s
Vector 37 Occ=2.000000D+00 E=-5.973688D-01
MO Center= -3.1D-01, -3.6D-01, -9.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.207551 9 N s 534 -0.173940 23 O s
266 -0.155555 11 N s 530 -0.151354 23 O s
Vector 38 Occ=2.000000D+00 E=-5.868114D-01
MO Center= 5.2D-01, 1.4D+00, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.317469 9 N s 466 -0.258444 20 O s
462 -0.237669 20 O s 258 0.233573 11 N s
495 -0.228770 21 O s 266 -0.204568 11 N s
491 -0.205336 21 O s 262 0.154413 11 N s
261 0.150249 11 N pz
Vector 39 Occ=2.000000D+00 E=-5.800575D-01
MO Center= 3.0D-02, -4.3D-03, -2.4D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.184971 9 N s 353 0.164218 14 N s
290 0.154153 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.734079D-01
MO Center= -7.6D-01, -2.9D-01, 4.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.206903 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.670156D-01
MO Center= 7.7D-02, 1.3D+00, 7.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271450 11 N px 255 0.179006 11 N px
263 0.165644 11 N px
Vector 42 Occ=2.000000D+00 E=-5.634094D-01
MO Center= 1.7D+00, -1.4D-01, -7.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.240758 14 N pz 435 0.170165 19 O py
408 -0.166175 18 O s 437 0.166419 19 O s
344 0.158454 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583894D-01
MO Center= -1.9D+00, -7.0D-01, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238012 24 O s 559 0.200945 24 O s
288 0.182085 12 N px 560 -0.169897 24 O px
Vector 44 Occ=2.000000D+00 E=-5.545476D-01
MO Center= -5.5D-02, 1.6D+00, 3.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178195 21 O s 260 -0.150345 11 N py
Vector 45 Occ=2.000000D+00 E=-5.491096D-01
MO Center= 9.8D-01, -8.3D-02, -4.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.203059 14 N py 437 -0.187206 19 O s
408 0.163319 18 O s
Vector 46 Occ=2.000000D+00 E=-5.310248D-01
MO Center= 5.6D-02, -3.5D-01, 7.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.164442 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159236D-01
MO Center= -2.6D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.168674 20 O s 495 -0.165417 21 O s
260 0.156615 11 N py
Vector 48 Occ=2.000000D+00 E=-4.869398D-01
MO Center= -5.7D-01, -4.2D-01, -1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.154742 3 C py
Vector 49 Occ=2.000000D+00 E=-4.803477D-01
MO Center= -3.2D-01, -2.4D+00, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.229475 13 O pz 101 -0.214598 4 C s
16 -0.207121 1 C py 96 0.198987 4 C pz
323 0.199592 13 O pz 266 0.190044 11 N s
315 0.156330 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.721191D-01
MO Center= -7.7D-02, -9.0D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.137361 10 C px 65 0.136424 3 C px
186 0.128849 8 H s
Vector 51 Occ=2.000000D+00 E=-4.575662D-01
MO Center= -3.7D-01, 1.1D+00, -7.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.192641 10 C px 370 -0.169657 15 H s
Vector 52 Occ=2.000000D+00 E=-4.437930D-01
MO Center= -2.1D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222566 10 C py 380 -0.204131 16 H s
390 0.172798 17 H s 266 0.170195 11 N s
227 0.159452 10 C py 235 0.151365 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360309D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.255026 13 O px 320 -0.221276 13 O s
321 0.200214 13 O px 313 0.178706 13 O px
94 -0.169285 4 C px 98 -0.161616 4 C px
Vector 54 Occ=2.000000D+00 E=-4.146691D-01
MO Center= -1.9D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.263908 11 N s 319 -0.223993 13 O pz
101 -0.211404 4 C s 323 -0.199515 13 O pz
16 -0.191383 1 C py 9 0.159454 1 C pz
154 0.155814 6 C pz 315 -0.152957 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.610766D-01
MO Center= 4.4D-02, -6.1D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.196039 18 O py 410 0.177861 18 O py
561 0.174392 24 O py 565 0.159199 24 O py
405 0.150058 18 O px
Vector 56 Occ=2.000000D+00 E=-3.569355D-01
MO Center= 2.2D+00, 1.7D-01, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.328355 1 C py 101 0.250164 4 C s
436 0.242430 19 O pz 160 -0.224269 6 C px
440 0.224611 19 O pz 407 -0.221816 18 O pz
411 -0.197459 18 O pz 432 0.167215 19 O pz
155 -0.164692 6 C s 406 -0.156305 18 O py
Vector 57 Occ=2.000000D+00 E=-3.555268D-01
MO Center= -1.9D+00, 5.2D-01, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.224751 23 O pz 531 -0.214690 23 O px
537 0.208977 23 O pz 535 -0.201792 23 O px
529 0.155833 23 O pz 527 -0.150635 23 O px
Vector 58 Occ=2.000000D+00 E=-3.526614D-01
MO Center= -1.4D+00, 3.8D-01, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.225320 12 N s 562 0.213007 24 O pz
44 0.202521 2 C px 566 0.196395 24 O pz
16 0.188499 1 C py 434 0.175675 19 O px
45 -0.174632 2 C py 438 0.162866 19 O px
533 -0.163615 23 O pz
Vector 59 Occ=2.000000D+00 E=-3.500543D-01
MO Center= 9.2D-01, 2.3D-01, -5.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.229585 19 O px 438 0.214238 19 O px
160 -0.172640 6 C px 430 0.160805 19 O px
407 -0.152253 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.447735D-01
MO Center= 4.6D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.407734 9 N s 494 0.283024 21 O pz
498 0.257339 21 O pz 16 -0.220582 1 C py
465 0.212596 20 O pz 490 0.198450 21 O pz
101 -0.183679 4 C s 469 0.183777 20 O pz
461 0.152435 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361304D-01
MO Center= -5.0D-01, -2.8D-02, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.221865 24 O py 565 0.200295 24 O py
531 0.181620 23 O px 406 -0.170067 18 O py
535 0.170212 23 O px 557 0.154438 24 O py
410 -0.151100 18 O py
Vector 62 Occ=2.000000D+00 E=-3.280406D-01
MO Center= 3.7D-01, 2.0D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.286033 20 O px 492 -0.284934 21 O px
467 0.259749 20 O px 496 -0.257919 21 O px
459 0.196871 20 O px 488 -0.196067 21 O px
101 -0.163964 4 C s 208 0.154059 9 N s
Vector 63 Occ=2.000000D+00 E=-3.202536D-01
MO Center= 1.1D-01, -6.8D-01, -2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.163416 5 C pz 266 0.157435 11 N s
434 -0.157088 19 O px 38 -0.154112 2 C pz
438 -0.151128 19 O px
Vector 64 Occ=2.000000D+00 E=-3.180519D-01
MO Center= 3.1D-01, 7.9D-01, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.239781 20 O py 468 0.213380 20 O py
266 -0.211784 11 N s 494 -0.209649 21 O pz
10 0.201357 1 C s 498 -0.197147 21 O pz
460 0.168372 20 O py 469 0.163029 20 O pz
208 0.160897 9 N s
Vector 65 Occ=2.000000D+00 E=-2.976501D-01
MO Center= 9.1D-02, 1.3D+00, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.317074 9 N px 205 0.310347 9 N px
197 0.213580 9 N px 11 -0.166261 1 C px
Vector 66 Occ=2.000000D+00 E=-2.920512D-01
MO Center= 2.0D-02, -4.3D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.179018 1 C pz 319 0.171497 13 O pz
494 -0.168550 21 O pz 323 0.164510 13 O pz
498 -0.161263 21 O pz 464 0.154174 20 O py
13 0.150995 1 C pz
Vector 67 Occ=0.000000D+00 E=-1.327447D-01
MO Center= -8.8D-01, -5.1D-01, -1.5D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.297896 1 C py 101 0.223266 4 C s
294 -0.219474 12 N pz 290 -0.194583 12 N pz
129 -0.192074 5 C pz 266 -0.188540 11 N s
71 0.182013 3 C pz 537 0.176995 23 O pz
566 0.171067 24 O pz 133 -0.169173 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.250332D-01
MO Center= 7.4D-01, -1.0D-01, -4.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.240401 14 N pz 13 -0.223422 1 C pz
16 -0.208811 1 C py 348 0.208958 14 N pz
101 -0.191388 4 C s 411 -0.187281 18 O pz
440 -0.174582 19 O pz 351 0.169717 14 N py
210 -0.167382 9 N py 294 0.165607 12 N pz
Vector 69 Occ=0.000000D+00 E=-6.555499D-02
MO Center= 4.8D-01, 1.6D+00, 9.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.459387 14 N s 263 0.406174 11 N px
259 0.343177 11 N px 160 -0.261119 6 C px
496 -0.247806 21 O px 467 -0.241155 20 O px
295 -0.239211 12 N s 255 0.229810 11 N px
492 -0.211305 21 O px 392 -0.206546 17 H s
Vector 70 Occ=0.000000D+00 E=-6.167004D-02
MO Center= 2.6D-01, -7.4D-01, -2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.372837 1 C py 17 -0.351398 1 C pz
100 -0.335946 4 C pz 162 0.292282 6 C pz
208 -0.287547 9 N s 266 0.271523 11 N s
160 -0.265212 6 C px 158 0.235394 6 C pz
13 -0.234060 1 C pz 96 -0.234190 4 C pz
Vector 71 Occ=0.000000D+00 E=-5.526964D-02
MO Center= -6.1D-01, -8.2D-01, -9.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.480524 6 C pz 133 -0.467758 5 C pz
42 -0.343028 2 C pz 46 -0.307836 2 C pz
353 0.302153 14 N s 129 -0.268869 5 C pz
158 0.250895 6 C pz 38 -0.224658 2 C pz
294 0.220416 12 N pz 75 0.199415 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.073048D-02
MO Center= 9.1D-01, -4.6D+00, -7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.228603 8 H s 518 1.072001 22 H s
131 -0.885597 5 C px 101 -0.675327 4 C s
517 0.626737 22 H s 160 0.552232 6 C px
103 0.513135 4 C py 295 -0.508665 12 N s
44 -0.452233 2 C px 97 -0.421219 4 C s
Vector 73 Occ=0.000000D+00 E=-1.197408D-02
MO Center= -8.8D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.162868 10 C s 382 -2.141804 16 H s
178 -1.269307 7 H s 208 -1.264342 9 N s
233 1.085694 10 C s 73 -0.984859 3 C px
160 -0.848125 6 C px 353 0.838193 14 N s
44 0.801285 2 C px 392 -0.745188 17 H s
Vector 74 Occ=0.000000D+00 E= 2.298246D-03
MO Center= 6.6D-01, -2.1D+00, -8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.599929 8 H s 131 -2.858214 5 C px
178 -2.559477 7 H s 73 -2.519060 3 C px
16 -2.315235 1 C py 101 -1.908432 4 C s
15 -1.699256 1 C px 208 1.585685 9 N s
237 -1.555363 10 C s 160 1.515675 6 C px
Vector 75 Occ=0.000000D+00 E= 6.135527D-03
MO Center= -2.3D+00, -1.9D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.995499 7 H s 73 2.774136 3 C px
72 -1.509648 3 C s 44 -1.395501 2 C px
15 1.385735 1 C px 101 -1.165297 4 C s
382 -1.145153 16 H s 353 1.053146 14 N s
131 1.021499 5 C px 74 0.981328 3 C py
Vector 76 Occ=0.000000D+00 E= 1.103195D-02
MO Center= 2.3D-01, 4.3D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.780477 10 C s 188 3.226555 8 H s
160 2.738572 6 C px 131 -2.635295 5 C px
353 -1.836461 14 N s 372 -1.527315 15 H s
392 -1.446927 17 H s 295 -1.385128 12 N s
103 -1.345429 4 C py 518 -1.332507 22 H s
Vector 77 Occ=0.000000D+00 E= 2.729211D-02
MO Center= 2.6D-01, 7.4D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.079018 16 H s 295 2.388536 12 N s
208 -2.099428 9 N s 17 2.066689 1 C pz
392 -1.856926 17 H s 46 -1.512383 2 C pz
160 -1.457165 6 C px 211 -1.387843 9 N pz
269 -1.341111 11 N pz 372 -1.203182 15 H s
Vector 78 Occ=0.000000D+00 E= 3.315104D-02
MO Center= -3.4D-01, 6.2D-01, -8.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.943131 2 C px 160 2.851174 6 C px
295 2.779745 12 N s 392 2.525370 17 H s
353 -1.978922 14 N s 372 -1.977126 15 H s
45 -1.890749 2 C py 178 1.565966 7 H s
188 -1.551990 8 H s 103 -1.015905 4 C py
Vector 79 Occ=0.000000D+00 E= 3.791843D-02
MO Center= -6.0D-01, -1.6D-01, -6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.298464 15 H s 16 1.903722 1 C py
162 1.814449 6 C pz 382 -1.585190 16 H s
101 1.569334 4 C s 133 -1.539237 5 C pz
295 -1.278770 12 N s 208 -1.165732 9 N s
46 1.140934 2 C pz 45 1.040645 2 C py
Vector 80 Occ=0.000000D+00 E= 5.020347D-02
MO Center= -4.0D-01, 3.8D-02, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.421263 10 C s 103 3.677770 4 C py
44 -3.257321 2 C px 101 -3.097050 4 C s
132 -2.919781 5 C py 16 -2.811849 1 C py
188 -2.261360 8 H s 15 2.214779 1 C px
518 2.050929 22 H s 372 -1.968364 15 H s
Vector 81 Occ=0.000000D+00 E= 5.608959D-02
MO Center= 3.6D-01, -2.4D+00, -9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.555413 6 C px 15 -2.782196 1 C px
132 2.605081 5 C py 518 2.447831 22 H s
103 2.397609 4 C py 372 2.335529 15 H s
44 2.234223 2 C px 392 -2.234213 17 H s
208 1.906552 9 N s 237 -1.800157 10 C s
Vector 82 Occ=0.000000D+00 E= 6.049608D-02
MO Center= 2.6D-01, -6.3D-01, -8.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.111850 6 C px 353 -3.336590 14 N s
188 -3.251485 8 H s 208 2.918167 9 N s
16 -2.812616 1 C py 237 2.794633 10 C s
392 -2.602445 17 H s 15 -2.573515 1 C px
178 -2.314120 7 H s 43 2.144331 2 C s
Vector 83 Occ=0.000000D+00 E= 6.756816D-02
MO Center= -8.6D-01, -1.1D+00, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.978030 1 C py 237 -3.824343 10 C s
295 -3.842198 12 N s 266 -3.394726 11 N s
101 3.257265 4 C s 103 3.087005 4 C py
162 2.984092 6 C pz 44 -2.964452 2 C px
46 2.752199 2 C pz 17 -2.548701 1 C pz
Vector 84 Occ=0.000000D+00 E= 7.105782D-02
MO Center= -9.3D-02, -8.7D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.680565 1 C py 295 -3.221882 12 N s
353 1.984960 14 N s 103 1.914877 4 C py
372 -1.916161 15 H s 101 1.839928 4 C s
46 1.803429 2 C pz 208 -1.792235 9 N s
162 1.596101 6 C pz 75 -1.531163 3 C pz
Vector 85 Occ=0.000000D+00 E= 7.437613D-02
MO Center= 1.1D-01, -1.2D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.786348 5 C py 295 -3.007485 12 N s
188 2.919875 8 H s 266 -2.798301 11 N s
44 -2.545525 2 C px 16 2.412065 1 C py
101 2.375065 4 C s 392 2.341889 17 H s
382 -2.261871 16 H s 161 -2.183402 6 C py
Vector 86 Occ=0.000000D+00 E= 8.184319D-02
MO Center= -2.8D-02, 1.5D-01, -4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.468562 1 C py 160 -4.594866 6 C px
208 -3.290669 9 N s 101 2.967136 4 C s
73 -2.383217 3 C px 178 -2.313660 7 H s
382 2.242344 16 H s 132 2.180574 5 C py
103 1.996803 4 C py 43 -1.679291 2 C s
Vector 87 Occ=0.000000D+00 E= 8.747059D-02
MO Center= -2.3D-02, -1.1D+00, -8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.472525 10 C s 16 -5.203645 1 C py
101 -4.123860 4 C s 208 -3.236859 9 N s
104 2.671528 4 C pz 266 2.422911 11 N s
239 -2.024947 10 C py 17 1.829851 1 C pz
269 -1.686993 11 N pz 210 -1.646363 9 N py
Vector 88 Occ=0.000000D+00 E= 8.979419D-02
MO Center= -7.9D-01, -1.0D+00, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 4.365021 12 N s 353 -4.197353 14 N s
131 -3.986832 5 C px 160 3.510722 6 C px
188 3.325766 8 H s 162 -3.187634 6 C pz
567 -3.019484 24 O s 237 -2.983799 10 C s
208 2.805647 9 N s 133 2.574878 5 C pz
Vector 89 Occ=0.000000D+00 E= 9.413640D-02
MO Center= 3.2D-01, -1.2D+00, -6.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.616380 1 C py 101 7.576270 4 C s
353 -7.406588 14 N s 266 -6.841619 11 N s
188 -6.406236 8 H s 103 6.229518 4 C py
208 -6.123255 9 N s 131 4.856075 5 C px
44 4.719768 2 C px 161 3.744581 6 C py
Vector 90 Occ=0.000000D+00 E= 9.844046D-02
MO Center= -5.8D-01, -2.1D-01, -8.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.168839 10 C s 15 -6.026285 1 C px
16 -5.752247 1 C py 73 -4.688940 3 C px
101 -4.610054 4 C s 178 -4.576340 7 H s
131 -4.369517 5 C px 160 4.117043 6 C px
74 -3.944921 3 C py 44 3.416297 2 C px
Vector 91 Occ=0.000000D+00 E= 1.032343D-01
MO Center= 1.8D-01, -1.3D+00, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.198728 5 C px 73 6.719512 3 C px
178 5.742470 7 H s 188 -5.342743 8 H s
160 -3.799898 6 C px 74 3.362326 3 C py
102 -3.277007 4 C px 15 3.177598 1 C px
16 3.012468 1 C py 208 -2.978690 9 N s
Vector 92 Occ=0.000000D+00 E= 1.071492D-01
MO Center= 2.8D-01, 1.0D-01, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.898353 18 O s 266 4.265671 11 N s
237 -3.008739 10 C s 353 -3.015263 14 N s
295 2.993169 12 N s 101 -2.966614 4 C s
354 -2.712796 14 N px 46 -2.498736 2 C pz
355 2.412668 14 N py 16 -2.309798 1 C py
Vector 93 Occ=0.000000D+00 E= 1.109452D-01
MO Center= -8.8D-01, -1.1D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.283818 10 C s 16 5.659043 1 C py
101 5.209379 4 C s 266 -4.537870 11 N s
74 4.488535 3 C py 178 4.094326 7 H s
211 4.032129 9 N pz 295 3.861498 12 N s
73 3.729131 3 C px 103 -3.665980 4 C py
Vector 94 Occ=0.000000D+00 E= 1.150957D-01
MO Center= -6.1D-01, -7.4D-01, -3.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.378280 10 C s 131 -6.205087 5 C px
101 -6.067190 4 C s 160 5.708557 6 C px
178 5.433087 7 H s 188 5.046630 8 H s
208 -4.713994 9 N s 14 -4.458817 1 C s
266 4.006828 11 N s 295 -3.930875 12 N s
Vector 95 Occ=0.000000D+00 E= 1.167990D-01
MO Center= -2.3D-01, 3.6D-01, -4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.546717 10 C s 266 -3.947042 11 N s
268 3.867442 11 N py 382 -3.733245 16 H s
295 -3.579452 12 N s 499 -3.191288 21 O s
211 3.079133 9 N pz 17 2.824343 1 C pz
45 2.814387 2 C py 103 2.729413 4 C py
Vector 96 Occ=0.000000D+00 E= 1.228742D-01
MO Center= 4.2D-01, 6.3D-02, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.234319 14 N s 470 5.118718 20 O s
268 4.914572 11 N py 237 -4.798990 10 C s
101 4.475077 4 C s 16 4.233091 1 C py
160 -4.208944 6 C px 15 3.611150 1 C px
499 -3.495282 21 O s 266 -3.038810 11 N s
Vector 97 Occ=0.000000D+00 E= 1.301956D-01
MO Center= -3.6D-01, 9.6D-01, -7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.598731 9 N s 17 -7.845507 1 C pz
16 -6.922941 1 C py 46 6.147524 2 C pz
266 -5.568005 11 N s 162 5.308020 6 C pz
382 -4.992285 16 H s 101 -4.655494 4 C s
75 -4.396046 3 C pz 372 4.187537 15 H s
Vector 98 Occ=0.000000D+00 E= 1.342231D-01
MO Center= 1.7D-01, 5.3D-01, -6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.081108 1 C py 101 16.357043 4 C s
237 -9.670314 10 C s 160 -8.157040 6 C px
208 -7.986734 9 N s 266 -6.889150 11 N s
132 6.709410 5 C py 159 -4.928283 6 C s
14 4.499642 1 C s 43 -4.429527 2 C s
Vector 99 Occ=0.000000D+00 E= 1.357867D-01
MO Center= -1.1D+00, -5.7D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.919420 2 C px 567 -5.844939 24 O s
15 -5.349002 1 C px 73 -5.139429 3 C px
103 -5.035685 4 C py 45 -4.708140 2 C py
132 4.606544 5 C py 538 4.549827 23 O s
296 -4.455438 12 N px 237 4.405032 10 C s
Vector 100 Occ=0.000000D+00 E= 1.369117D-01
MO Center= -2.1D-01, 6.2D-01, -5.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.575842 11 N s 101 -11.576763 4 C s
16 -11.471401 1 C py 208 -7.567648 9 N s
382 5.468781 16 H s 44 -5.251678 2 C px
162 4.840913 6 C pz 237 4.483807 10 C s
269 -4.490206 11 N pz 159 4.357892 6 C s
Vector 101 Occ=0.000000D+00 E= 1.470499D-01
MO Center= -5.4D-01, 7.8D-01, -4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.168905 1 C py 160 -10.822420 6 C px
208 -10.376513 9 N s 353 8.568922 14 N s
101 8.516046 4 C s 15 7.338910 1 C px
237 -7.265809 10 C s 74 4.817102 3 C py
43 -4.475803 2 C s 131 4.184324 5 C px
Vector 102 Occ=0.000000D+00 E= 1.489827D-01
MO Center= -3.8D-01, -3.3D-01, -1.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.437230 1 C py 101 10.383501 4 C s
44 9.118527 2 C px 15 -7.988204 1 C px
237 -7.450820 10 C s 132 7.120863 5 C py
102 5.921611 4 C px 266 -5.918315 11 N s
160 5.526487 6 C px 159 -5.362207 6 C s
Vector 103 Occ=0.000000D+00 E= 1.553740D-01
MO Center= -2.2D-01, -3.8D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.892844 14 N s 160 -6.532809 6 C px
44 -5.826821 2 C px 131 5.015119 5 C px
15 4.597847 1 C px 268 4.588826 11 N py
188 -4.469967 8 H s 103 4.365839 4 C py
470 4.114725 20 O s 295 -3.916340 12 N s
Vector 104 Occ=0.000000D+00 E= 1.556997D-01
MO Center= 4.1D-01, 2.6D-01, -4.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.091584 9 N s 353 -8.971714 14 N s
266 -7.994203 11 N s 237 7.463830 10 C s
44 -5.208765 2 C px 499 4.606876 21 O s
470 -4.530615 20 O s 269 4.241029 11 N pz
567 3.557027 24 O s 295 -3.527713 12 N s
Vector 105 Occ=0.000000D+00 E= 1.580312D-01
MO Center= 2.1D-01, 6.0D-01, -8.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 7.059009 2 C py 16 -6.692004 1 C py
101 -5.541152 4 C s 74 -5.493099 3 C py
441 -5.375831 19 O s 392 -4.636479 17 H s
43 4.364078 2 C s 266 4.117773 11 N s
132 -4.043847 5 C py 353 4.055894 14 N s
Vector 106 Occ=0.000000D+00 E= 1.662209D-01
MO Center= -2.7D-01, 2.2D-01, -3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.610721 1 C py 101 14.526364 4 C s
295 -10.158184 12 N s 266 -10.041649 11 N s
74 8.316941 3 C py 132 7.968038 5 C py
160 -5.789721 6 C px 103 -5.239435 4 C py
237 -5.154081 10 C s 441 -4.990665 19 O s
Vector 107 Occ=0.000000D+00 E= 1.719332D-01
MO Center= 7.9D-01, 3.1D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.009847 18 O s 46 -5.816433 2 C pz
538 -4.924789 23 O s 266 4.448879 11 N s
208 -4.372908 9 N s 355 4.241276 14 N py
237 -4.200434 10 C s 441 -4.116963 19 O s
295 3.761092 12 N s 354 -3.541016 14 N px
Vector 108 Occ=0.000000D+00 E= 1.778967D-01
MO Center= -6.8D-01, -1.3D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.886106 6 C px 208 11.394863 9 N s
353 -10.788291 14 N s 266 -9.428100 11 N s
17 -6.053426 1 C pz 211 4.929815 9 N pz
15 -4.707460 1 C px 268 3.895641 11 N py
412 3.814012 18 O s 45 -3.568180 2 C py
Vector 109 Occ=0.000000D+00 E= 1.810571D-01
MO Center= -6.2D-01, -7.7D-01, -2.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.826339 12 N s 44 15.857696 2 C px
45 -10.173667 2 C py 46 -9.175900 2 C pz
74 7.149749 3 C py 17 6.857794 1 C pz
16 6.469111 1 C py 159 -6.307546 6 C s
103 -5.932083 4 C py 538 -5.876342 23 O s
Vector 110 Occ=0.000000D+00 E= 1.820857D-01
MO Center= -5.1D-02, -1.2D+00, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.783097 11 N s 295 -11.378665 12 N s
16 -10.837959 1 C py 101 -10.155980 4 C s
103 -9.451361 4 C py 44 -7.545879 2 C px
237 7.373277 10 C s 131 -5.475712 5 C px
208 -4.868689 9 N s 188 4.444194 8 H s
Vector 111 Occ=0.000000D+00 E= 1.852266D-01
MO Center= -3.1D-01, -6.9D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.491781 1 C py 208 -11.059940 9 N s
17 10.071556 1 C pz 160 -9.788189 6 C px
15 9.332620 1 C px 101 8.616302 4 C s
46 -6.666875 2 C pz 44 -6.438585 2 C px
295 -5.348899 12 N s 162 -5.113881 6 C pz
Vector 112 Occ=0.000000D+00 E= 1.864323D-01
MO Center= -2.6D-01, -6.0D-01, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.339545 14 N s 160 -9.650116 6 C px
162 8.883367 6 C pz 161 -6.399541 6 C py
17 -6.091180 1 C pz 441 -5.322113 19 O s
132 5.003603 5 C py 43 -4.381949 2 C s
74 4.207580 3 C py 103 -4.209829 4 C py
Vector 113 Occ=0.000000D+00 E= 1.965102D-01
MO Center= -1.4D-01, 6.2D-01, -4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.227315 10 C s 266 13.256158 11 N s
101 -11.961911 4 C s 160 11.803481 6 C px
353 -11.381500 14 N s 16 -11.279288 1 C py
208 -11.240496 9 N s 162 -8.045434 6 C pz
132 -6.318754 5 C py 17 5.948809 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085238D-01
MO Center= 6.4D-01, -3.1D-01, -6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.084415 1 C py 101 19.378601 4 C s
353 -16.920543 14 N s 266 -12.242733 11 N s
237 -11.072848 10 C s 132 8.608614 5 C py
72 8.084754 3 C s 295 -7.914620 12 N s
14 7.424909 1 C s 268 7.379568 11 N py
Vector 115 Occ=0.000000D+00 E= 2.100230D-01
MO Center= 3.1D-01, -2.5D-03, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.143838 1 C py 160 -5.747879 6 C px
208 -5.696119 9 N s 101 5.347206 4 C s
15 4.153484 1 C px 74 3.795060 3 C py
355 -3.766024 14 N py 237 -3.370707 10 C s
412 -3.300069 18 O s 382 -3.023086 16 H s
Vector 116 Occ=0.000000D+00 E= 2.140413D-01
MO Center= -1.1D-01, -1.7D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.577444 1 C pz 16 -6.673955 1 C py
295 -6.544418 12 N s 46 -5.718583 2 C pz
101 -5.593550 4 C s 266 5.281602 11 N s
162 -5.191450 6 C pz 353 5.134902 14 N s
44 -4.837289 2 C px 160 -4.197577 6 C px
Vector 117 Occ=0.000000D+00 E= 2.189240D-01
MO Center= 2.7D-01, -6.7D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.610212 2 C px 295 10.223685 12 N s
15 -7.009899 1 C px 16 6.175915 1 C py
45 -5.840418 2 C py 159 -5.268470 6 C s
188 -5.121877 8 H s 131 5.057003 5 C px
567 -4.780900 24 O s 160 4.486401 6 C px
Vector 118 Occ=0.000000D+00 E= 2.244688D-01
MO Center= -3.2D-02, -3.9D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.708615 1 C py 101 12.902312 4 C s
44 8.902604 2 C px 266 -8.221068 11 N s
74 7.249503 3 C py 353 6.851830 14 N s
237 -6.241585 10 C s 159 -6.142015 6 C s
162 5.359149 6 C pz 208 -5.013633 9 N s
Vector 119 Occ=0.000000D+00 E= 2.275657D-01
MO Center= 2.3D-02, -1.3D-01, -3.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.531344 1 C pz 46 -7.460980 2 C pz
266 6.996853 11 N s 15 5.939467 1 C px
16 -5.855998 1 C py 160 -4.711291 6 C px
538 -4.550188 23 O s 297 4.496568 12 N py
211 -4.405534 9 N pz 73 -4.370451 3 C px
Vector 120 Occ=0.000000D+00 E= 2.315937D-01
MO Center= -3.6D-01, 4.5D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.660857 14 N s 160 -8.306444 6 C px
237 8.326562 10 C s 16 -5.941262 1 C py
470 -4.972805 20 O s 161 -4.927786 6 C py
17 -4.821113 1 C pz 295 4.647758 12 N s
162 4.607340 6 C pz 268 -4.449175 11 N py
Vector 121 Occ=0.000000D+00 E= 2.394736D-01
MO Center= -2.1D-01, -1.7D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.311140 6 C px 16 -10.164299 1 C py
353 -9.297019 14 N s 15 -8.857967 1 C px
101 -7.839300 4 C s 131 -6.773818 5 C px
43 6.005758 2 C s 161 4.813652 6 C py
295 -3.794120 12 N s 132 -3.646819 5 C py
Vector 122 Occ=0.000000D+00 E= 2.428540D-01
MO Center= -6.1D-01, -1.1D+00, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.552177 1 C py 237 -12.385420 10 C s
101 10.849921 4 C s 45 9.538690 2 C py
103 8.533054 4 C py 132 6.749327 5 C py
208 -6.071604 9 N s 297 -5.570781 12 N py
162 4.633391 6 C pz 74 -4.409770 3 C py
Vector 123 Occ=0.000000D+00 E= 2.499867D-01
MO Center= -6.4D-01, 2.5D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.073269 2 C px 16 10.944205 1 C py
101 10.921412 4 C s 15 -10.414971 1 C px
237 -9.059920 10 C s 73 -6.950076 3 C px
132 5.598889 5 C py 266 -5.427958 11 N s
72 4.849164 3 C s 17 -4.743916 1 C pz
Vector 124 Occ=0.000000D+00 E= 2.519229D-01
MO Center= -6.8D-01, -8.3D-02, 4.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.479913 1 C pz 237 8.766153 10 C s
162 -8.015708 6 C pz 297 -7.765676 12 N py
538 7.064938 23 O s 295 -6.976870 12 N s
16 -6.482468 1 C py 101 -5.894797 4 C s
160 5.655881 6 C px 45 5.354231 2 C py
Vector 125 Occ=0.000000D+00 E= 2.579959D-01
MO Center= 3.1D-01, -6.8D-01, 1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.804978 11 N s 132 -9.602642 5 C py
237 -9.260061 10 C s 101 -9.133398 4 C s
16 -8.857259 1 C py 17 -6.461582 1 C pz
43 6.252689 2 C s 159 5.482666 6 C s
74 -5.307388 3 C py 161 5.077370 6 C py
Vector 126 Occ=0.000000D+00 E= 2.601467D-01
MO Center= 3.3D-02, -2.1D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.950579 1 C py 101 25.619161 4 C s
208 -21.182824 9 N s 17 14.746148 1 C pz
160 -12.779763 6 C px 237 -10.849747 10 C s
15 10.769921 1 C px 74 10.641363 3 C py
131 10.245047 5 C px 46 -10.132200 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.620563D-01
MO Center= -2.3D-01, -8.5D-01, -1.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.806694 1 C py 101 10.706490 4 C s
295 -9.459548 12 N s 266 -8.760019 11 N s
15 -6.544497 1 C px 237 -6.471705 10 C s
45 6.127477 2 C py 132 5.951516 5 C py
131 -5.156661 5 C px 102 4.908693 4 C px
Vector 128 Occ=0.000000D+00 E= 2.692351D-01
MO Center= -2.1D-01, 3.9D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 16.022378 10 C s 208 -10.508158 9 N s
266 8.514104 11 N s 295 7.346765 12 N s
44 6.412748 2 C px 15 -5.978308 1 C px
233 5.412643 10 C s 101 -3.999635 4 C s
161 -3.995029 6 C py 160 3.826692 6 C px
Vector 129 Occ=0.000000D+00 E= 2.765405D-01
MO Center= -3.1D-01, 2.0D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 17.793714 1 C pz 46 -13.642732 2 C pz
162 -11.435134 6 C pz 295 10.404963 12 N s
353 -8.436602 14 N s 237 -8.284684 10 C s
16 8.036485 1 C py 101 7.563715 4 C s
266 -7.350276 11 N s 15 6.632536 1 C px
Vector 130 Occ=0.000000D+00 E= 2.796512D-01
MO Center= 1.4D-01, -9.0D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.994650 9 N s 44 -5.193984 2 C px
297 4.472572 12 N py 16 -4.413955 1 C py
499 4.420510 21 O s 104 4.070119 4 C pz
266 -4.050957 11 N s 15 3.900730 1 C px
295 -3.863948 12 N s 131 3.835093 5 C px
Vector 131 Occ=0.000000D+00 E= 2.871751D-01
MO Center= -5.1D-02, 2.9D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.091702 9 N s 353 15.138516 14 N s
15 -14.685996 1 C px 16 -13.913567 1 C py
101 -12.294670 4 C s 161 -10.059000 6 C py
131 -7.982795 5 C px 160 7.172958 6 C px
233 -6.573197 10 C s 354 -6.508843 14 N px
Vector 132 Occ=0.000000D+00 E= 2.901754D-01
MO Center= 2.1D-01, -6.5D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.351647 9 N s 161 -9.006279 6 C py
355 7.943941 14 N py 14 -7.127019 1 C s
16 -7.132659 1 C py 101 -6.846602 4 C s
353 6.800442 14 N s 441 -6.742643 19 O s
72 -6.643070 3 C s 73 6.676274 3 C px
Vector 133 Occ=0.000000D+00 E= 2.928380D-01
MO Center= 6.3D-01, 1.5D-02, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.357222 14 N s 16 7.223570 1 C py
208 -6.393111 9 N s 155 -5.323937 6 C s
101 4.743524 4 C s 354 -4.610962 14 N px
159 -4.310833 6 C s 238 3.767375 10 C px
15 -3.379913 1 C px 324 3.283635 13 O s
Vector 134 Occ=0.000000D+00 E= 2.949615D-01
MO Center= -2.5D-01, -1.7D+00, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.620174 5 C px 73 11.918242 3 C px
102 -8.973627 4 C px 266 8.992641 11 N s
160 -8.685091 6 C px 188 -7.817962 8 H s
208 -7.632290 9 N s 15 7.074694 1 C px
44 -6.233602 2 C px 103 5.041383 4 C py
Vector 135 Occ=0.000000D+00 E= 2.985793D-01
MO Center= -1.1D+00, -6.5D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.817746 1 C py 101 15.718653 4 C s
208 -13.684216 9 N s 15 13.299593 1 C px
295 12.235099 12 N s 160 -10.554751 6 C px
43 -8.882831 2 C s 266 -7.371209 11 N s
74 6.614843 3 C py 237 -6.074347 10 C s
Vector 136 Occ=0.000000D+00 E= 3.017804D-01
MO Center= 3.6D-01, -5.0D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.914199 1 C px 353 -5.906054 14 N s
44 -5.436009 2 C px 160 -5.242957 6 C px
355 4.819087 14 N py 46 4.213790 2 C pz
298 -4.070628 12 N pz 412 4.009643 18 O s
210 -3.973210 9 N py 354 3.676250 14 N px
Vector 137 Occ=0.000000D+00 E= 3.125819D-01
MO Center= 9.5D-01, 5.0D-01, -6.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.419604 14 N s 101 6.927116 4 C s
266 -6.955399 11 N s 16 6.125490 1 C py
237 -4.328510 10 C s 269 3.736509 11 N pz
74 3.700288 3 C py 159 -3.583625 6 C s
267 3.382446 11 N px 209 -3.282163 9 N px
Vector 138 Occ=0.000000D+00 E= 3.143393D-01
MO Center= -2.1D-01, -1.2D-01, 4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.983867 9 N s 266 -16.233767 11 N s
16 -15.620413 1 C py 160 9.486294 6 C px
15 -8.498573 1 C px 296 -7.608803 12 N px
101 -6.914089 4 C s 161 6.848614 6 C py
45 6.702082 2 C py 43 6.462169 2 C s
Vector 139 Occ=0.000000D+00 E= 3.157448D-01
MO Center= -7.2D-01, 6.3D-01, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.160482 9 N s 295 10.468329 12 N s
237 -8.641068 10 C s 296 7.125458 12 N px
39 -6.046123 2 C s 160 -5.913531 6 C px
15 5.857449 1 C px 43 -5.791192 2 C s
44 -5.238598 2 C px 16 5.025728 1 C py
Vector 140 Occ=0.000000D+00 E= 3.177810D-01
MO Center= 2.8D-01, -3.8D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.450141 11 N s 208 -9.914943 9 N s
295 -9.154387 12 N s 101 -8.380166 4 C s
210 -7.757417 9 N py 16 -6.671670 1 C py
324 6.570299 13 O s 45 6.095747 2 C py
354 5.883182 14 N px 74 -5.453403 3 C py
Vector 141 Occ=0.000000D+00 E= 3.231033D-01
MO Center= 2.7D-01, 5.7D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.652154 11 N s 208 -21.046420 9 N s
211 -10.040527 9 N pz 17 9.127721 1 C pz
269 -9.058798 11 N pz 237 -6.776136 10 C s
44 -6.600536 2 C px 162 -6.516797 6 C pz
15 5.947204 1 C px 356 4.789304 14 N pz
Vector 142 Occ=0.000000D+00 E= 3.255733D-01
MO Center= 3.6D-01, 4.8D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.023546 11 N s 208 -13.479639 9 N s
161 -11.886334 6 C py 101 -11.136367 4 C s
211 -10.412853 9 N pz 268 -9.649159 11 N py
103 -7.590170 4 C py 15 -7.470147 1 C px
269 -6.108638 11 N pz 470 -5.929999 20 O s
Vector 143 Occ=0.000000D+00 E= 3.317340D-01
MO Center= 1.0D-01, 1.4D+00, 7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.415181 11 N s 237 -9.618612 10 C s
295 7.336256 12 N s 211 -5.230471 9 N pz
44 4.193370 2 C px 240 -4.201032 10 C pz
131 -4.177706 5 C px 160 4.101650 6 C px
208 -3.913924 9 N s 353 3.665894 14 N s
Vector 144 Occ=0.000000D+00 E= 3.360876D-01
MO Center= -5.1D-01, 1.3D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.540883 9 N py 237 -12.488184 10 C s
353 9.472793 14 N s 101 9.235072 4 C s
266 -8.449710 11 N s 45 8.052891 2 C py
160 -7.916948 6 C px 10 7.826484 1 C s
208 -7.391202 9 N s 73 -6.337323 3 C px
Vector 145 Occ=0.000000D+00 E= 3.405498D-01
MO Center= -5.2D-01, -8.5D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.574243 3 C py 15 4.879809 1 C px
295 -4.746529 12 N s 162 -4.488970 6 C pz
17 4.244594 1 C pz 353 -4.259366 14 N s
160 -4.135465 6 C px 355 -4.061480 14 N py
441 4.044524 19 O s 45 -3.894127 2 C py
Vector 146 Occ=0.000000D+00 E= 3.474507D-01
MO Center= 8.3D-01, -2.2D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.358941 11 N s 101 -23.569302 4 C s
16 -20.673320 1 C py 160 15.488561 6 C px
211 -9.767897 9 N pz 14 -9.016581 1 C s
441 -8.560296 19 O s 208 -7.823259 9 N s
15 -7.521335 1 C px 43 7.285264 2 C s
Vector 147 Occ=0.000000D+00 E= 3.494538D-01
MO Center= -2.6D-01, -2.2D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.862250 1 C py 101 26.070146 4 C s
266 -23.596359 11 N s 237 -15.255954 10 C s
159 -10.418320 6 C s 44 9.741994 2 C px
132 7.802486 5 C py 353 7.794524 14 N s
103 7.682137 4 C py 15 -7.547810 1 C px
Vector 148 Occ=0.000000D+00 E= 3.556376D-01
MO Center= 7.8D-01, -3.0D-01, 9.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.890318 1 C py 160 -15.292939 6 C px
208 -9.873020 9 N s 101 8.887658 4 C s
43 -6.676482 2 C s 353 6.242313 14 N s
131 5.639645 5 C px 355 -5.650434 14 N py
103 5.441952 4 C py 159 -5.402976 6 C s
Vector 149 Occ=0.000000D+00 E= 3.607028D-01
MO Center= -1.0D+00, -8.2D-02, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.320897 2 C px 266 15.101125 11 N s
45 -12.086891 2 C py 16 11.460898 1 C py
15 -10.144142 1 C px 353 10.187024 14 N s
159 -9.079356 6 C s 208 -9.101373 9 N s
74 7.517281 3 C py 161 -6.293454 6 C py
Vector 150 Occ=0.000000D+00 E= 3.624209D-01
MO Center= 3.9D-01, 7.4D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 30.918006 11 N s 208 -19.369898 9 N s
211 -13.891153 9 N pz 101 -10.003572 4 C s
295 9.736304 12 N s 268 -9.105234 11 N py
45 -7.782235 2 C py 353 7.738398 14 N s
14 -7.217071 1 C s 160 -6.468455 6 C px
Vector 151 Occ=0.000000D+00 E= 3.683748D-01
MO Center= 2.5D-01, 1.9D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.136156 1 C py 101 14.322699 4 C s
237 -11.953325 10 C s 208 -10.975406 9 N s
160 -8.768270 6 C px 45 7.629887 2 C py
103 6.315342 4 C py 353 6.102616 14 N s
412 -5.526403 18 O s 355 -5.452496 14 N py
Vector 152 Occ=0.000000D+00 E= 3.715600D-01
MO Center= -2.5D-01, 3.9D-01, 5.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.216550 4 C py 266 -13.087590 11 N s
297 -11.923318 12 N py 16 11.507860 1 C py
161 10.377058 6 C py 295 -9.984823 12 N s
538 9.952451 23 O s 101 7.972759 4 C s
45 6.373302 2 C py 74 -6.153161 3 C py
Vector 153 Occ=0.000000D+00 E= 3.788062D-01
MO Center= -2.4D-01, -5.2D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.265241 1 C py 103 12.879942 4 C py
101 12.144380 4 C s 295 -12.152821 12 N s
45 11.841239 2 C py 208 -11.551836 9 N s
74 -6.591041 3 C py 353 -6.583429 14 N s
355 -6.612300 14 N py 441 6.457063 19 O s
Vector 154 Occ=0.000000D+00 E= 3.830019D-01
MO Center= 1.3D-01, 8.3D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 35.619118 1 C py 101 35.678031 4 C s
266 -30.496343 11 N s 208 -24.951634 9 N s
237 -13.226732 10 C s 103 12.087675 4 C py
14 11.954979 1 C s 72 11.748376 3 C s
44 11.467119 2 C px 45 10.557807 2 C py
Vector 155 Occ=0.000000D+00 E= 3.895393D-01
MO Center= 6.0D-02, 7.4D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 45.886822 11 N s 101 -35.478616 4 C s
16 -31.063161 1 C py 208 -17.047233 9 N s
211 -17.001972 9 N pz 237 16.571645 10 C s
132 -14.094675 5 C py 44 -12.668038 2 C px
74 -12.036051 3 C py 14 -11.922459 1 C s
Vector 156 Occ=0.000000D+00 E= 3.948609D-01
MO Center= -6.5D-01, 1.3D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.468230 12 N s 16 23.834964 1 C py
101 20.735475 4 C s 160 -20.040290 6 C px
208 -13.695696 9 N s 353 12.545280 14 N s
15 12.378188 1 C px 43 -12.298079 2 C s
567 -11.035466 24 O s 132 9.184614 5 C py
Vector 157 Occ=0.000000D+00 E= 4.000445D-01
MO Center= 3.1D-01, 5.1D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -23.506045 1 C py 208 23.545901 9 N s
101 -14.427714 4 C s 353 13.948955 14 N s
160 10.124867 6 C px 470 9.765199 20 O s
17 -9.309626 1 C pz 15 -8.601437 1 C px
266 -7.904021 11 N s 132 -7.753138 5 C py
Vector 158 Occ=0.000000D+00 E= 4.117932D-01
MO Center= 7.9D-01, 7.7D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.512444 9 N s 353 -26.785883 14 N s
16 -15.936863 1 C py 266 -13.645566 11 N s
295 13.630720 12 N s 160 13.393648 6 C px
441 11.225976 19 O s 101 -10.178871 4 C s
267 10.070746 11 N px 412 9.118993 18 O s
Vector 159 Occ=0.000000D+00 E= 4.137503D-01
MO Center= -7.9D-01, 7.0D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.847956 12 N s 44 19.558102 2 C px
15 -15.497083 1 C px 237 12.723980 10 C s
296 -11.838331 12 N px 160 10.707108 6 C px
45 -10.574848 2 C py 567 -10.348983 24 O s
266 9.603655 11 N s 470 -8.868091 20 O s
Vector 160 Occ=0.000000D+00 E= 4.178282D-01
MO Center= 7.6D-01, 2.0D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 26.674151 14 N s 208 21.286488 9 N s
16 -13.877853 1 C py 266 -11.315252 11 N s
237 11.235424 10 C s 295 10.792843 12 N s
412 -10.400049 18 O s 101 -9.627836 4 C s
441 -8.873922 19 O s 269 8.685668 11 N pz
Vector 161 Occ=0.000000D+00 E= 4.276360D-01
MO Center= -4.4D-01, 2.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.476989 11 N s 101 -15.884619 4 C s
16 -14.847027 1 C py 211 -13.627901 9 N pz
295 12.919194 12 N s 160 12.670002 6 C px
567 -9.700205 24 O s 210 9.570330 9 N py
17 9.295794 1 C pz 353 -9.199149 14 N s
Vector 162 Occ=0.000000D+00 E= 4.376280D-01
MO Center= -4.5D-01, -2.4D-02, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.843212 11 N s 160 -11.699999 6 C px
15 9.536706 1 C px 44 -8.314247 2 C px
237 -7.383847 10 C s 162 6.653133 6 C pz
17 -6.433617 1 C pz 208 -6.365871 9 N s
68 5.550613 3 C s 353 5.398818 14 N s
Vector 163 Occ=0.000000D+00 E= 4.445633D-01
MO Center= -1.2D-02, -1.5D-01, -2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.366801 1 C py 101 13.356412 4 C s
470 -11.025220 20 O s 160 -10.377474 6 C px
266 -8.421294 11 N s 74 8.140343 3 C py
15 7.824452 1 C px 499 7.758052 21 O s
39 -6.927053 2 C s 155 -6.734552 6 C s
Vector 164 Occ=0.000000D+00 E= 4.490037D-01
MO Center= -2.0D-02, -1.0D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.235851 11 N s 101 -15.889983 4 C s
470 -14.699396 20 O s 44 -13.332292 2 C px
74 -10.577411 3 C py 16 -10.066695 1 C py
46 8.260852 2 C pz 132 -8.081754 5 C py
17 -7.925456 1 C pz 160 -7.140008 6 C px
Vector 165 Occ=0.000000D+00 E= 4.580363D-01
MO Center= -2.0D-03, -4.8D-01, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.152955 1 C py 101 13.026673 4 C s
208 -11.959979 9 N s 441 11.075920 19 O s
355 -5.973170 14 N py 210 5.652748 9 N py
324 -5.557278 13 O s 412 -5.171493 18 O s
39 4.699195 2 C s 237 -4.703235 10 C s
Vector 166 Occ=0.000000D+00 E= 4.664517D-01
MO Center= -4.2D-01, -5.6D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.483555 12 N s 538 -12.532795 23 O s
266 11.752950 11 N s 237 -9.326237 10 C s
441 -8.725622 19 O s 44 8.548865 2 C px
353 8.584758 14 N s 68 -8.322975 3 C s
499 -7.411311 21 O s 412 7.287671 18 O s
Vector 167 Occ=0.000000D+00 E= 4.674841D-01
MO Center= -7.8D-01, -1.6D-01, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.029641 9 N s 538 -11.136632 23 O s
266 -9.988959 11 N s 567 9.974948 24 O s
499 8.838877 21 O s 268 -7.894047 11 N py
160 7.850530 6 C px 298 6.523131 12 N pz
297 6.409158 12 N py 269 6.369331 11 N pz
Vector 168 Occ=0.000000D+00 E= 4.762689D-01
MO Center= 2.0D-01, 3.3D-01, -1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.151002 14 N s 210 13.017894 9 N py
295 -12.937847 12 N s 441 -12.485183 19 O s
538 11.986388 23 O s 266 -10.316881 11 N s
160 -9.577138 6 C px 211 -6.646369 9 N pz
101 6.349672 4 C s 126 -6.351106 5 C s
Vector 169 Occ=0.000000D+00 E= 4.786365D-01
MO Center= 8.5D-02, -1.7D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.305192 19 O s 266 12.408825 11 N s
412 -11.530135 18 O s 470 -9.533875 20 O s
208 -9.281770 9 N s 268 -9.215382 11 N py
567 -9.145852 24 O s 295 8.836640 12 N s
68 -8.548933 3 C s 44 7.833148 2 C px
Vector 170 Occ=0.000000D+00 E= 4.830175D-01
MO Center= -1.6D-01, -5.9D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.736110 11 N s 567 14.134296 24 O s
160 -12.979931 6 C px 412 -12.584532 18 O s
101 -12.283453 4 C s 353 12.056767 14 N s
538 -11.748911 23 O s 44 -11.371633 2 C px
15 10.879231 1 C px 296 10.458535 12 N px
Vector 171 Occ=0.000000D+00 E= 4.952152D-01
MO Center= -6.3D-01, 1.6D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.635024 11 N s 16 -21.325373 1 C py
101 -19.801188 4 C s 499 -15.184629 21 O s
567 -11.339108 24 O s 268 10.914266 11 N py
538 10.095006 23 O s 470 9.584568 20 O s
210 -8.665131 9 N py 237 8.495842 10 C s
Vector 172 Occ=0.000000D+00 E= 5.007403D-01
MO Center= -1.5D-01, 7.1D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 13.291315 21 O s 16 10.266018 1 C py
470 -10.163175 20 O s 567 -10.192971 24 O s
101 9.806949 4 C s 266 -9.328246 11 N s
237 -8.830074 10 C s 10 -7.038885 1 C s
538 6.737827 23 O s 44 5.955601 2 C px
center of mass
--------------
x = -0.06813445 y = -0.02935089 z = 0.03356730
moments of inertia (a.u.)
------------------
4080.070692063995 -144.653015496660 584.967004338291
-144.653015496660 3681.223663044237 -533.465606175202
584.967004338291 -533.465606175202 6136.690735341715
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.182802 5.154609 5.154609 -10.492019
1 0 1 0 -2.195511 1.668889 1.668889 -5.533289
1 0 0 1 -1.578607 -0.486831 -0.486831 -0.604945
2 2 0 0 -88.876406 -771.853459 -771.853459 1454.830513
2 1 1 0 -5.019482 -35.099866 -35.099866 65.180250
2 1 0 1 0.982363 147.431089 147.431089 -293.879814
2 0 2 0 -67.695358 -900.087314 -900.087314 1732.479270
2 0 1 1 -3.746851 -129.848809 -129.848809 255.950768
2 0 0 2 -79.451445 -249.647036 -249.647036 419.842627
Line search:
step= 1.00 grad=-3.2D-06 hess=-1.6D-06 energy= -1015.931799 mode=accept
new step= 1.00 predicted energy= -1015.931799
--------
Step 42
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07113750 0.06552583 -0.17758154
2 C 6.0000 -1.27350079 -0.59256205 0.12478216
3 C 6.0000 -1.41606767 -1.96548098 0.05499300
4 C 6.0000 -0.32067847 -2.75315680 -0.28559522
5 C 6.0000 0.89233666 -2.14611711 -0.59133800
6 C 6.0000 0.98513339 -0.76594996 -0.55957158
7 H 1.0000 -2.36865272 -2.42120076 0.27393117
8 H 1.0000 1.76550429 -2.72498220 -0.85636816
9 N 7.0000 0.09334741 1.46786129 -0.10754118
10 C 6.0000 -0.39721591 2.39230493 -1.12331939
11 N 7.0000 0.46295232 1.99098598 1.12030139
12 N 7.0000 -2.48043978 0.16341872 0.53878213
13 O 8.0000 -0.50484065 -4.09385669 -0.30958204
14 N 7.0000 2.28847465 -0.19413237 -0.96364812
15 H 1.0000 -1.33011969 2.86113170 -0.81313668
16 H 1.0000 -0.54622712 1.81824934 -2.03289582
17 H 1.0000 0.35062977 3.15773887 -1.30897838
18 O 8.0000 3.28817702 -0.78578785 -0.58574458
19 O 8.0000 2.27220246 0.79870418 -1.67434916
20 O 8.0000 0.80302334 1.18674292 1.97952188
21 O 8.0000 0.43973784 3.20550335 1.22055338
22 H 1.0000 0.31247460 -4.54962263 -0.53584058
23 O 8.0000 -2.32218984 1.20804791 1.14809797
24 O 8.0000 -3.56102360 -0.32856923 0.24446372
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.4217038970
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.4920191686 -5.5332888775 -0.6049448170
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931799463995
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.134430 0.123826 -0.335580 -0.000046 -0.000051 0.000014
2 C -2.406568 -1.119780 0.235804 -0.000018 0.000057 0.000055
3 C -2.675980 -3.714220 0.103922 -0.000006 0.000018 -0.000098
4 C -0.605994 -5.202712 -0.539697 0.000073 -0.000034 0.000119
5 C 1.686272 -4.055573 -1.117467 0.000031 -0.000053 -0.000012
6 C 1.861632 -1.447436 -1.057437 -0.000065 0.000063 0.000030
7 H -4.476105 -4.575406 0.517655 -0.000044 -0.000026 -0.000003
8 H 3.336319 -5.149470 -1.618301 -0.000001 0.000009 -0.000035
9 N 0.176401 2.773856 -0.203223 -0.000043 0.000030 0.000068
10 C -0.750629 4.520801 -2.122766 -0.000089 0.000031 0.000017
11 N 0.874853 3.762418 2.117063 0.000013 -0.000071 -0.000039
12 N -4.687352 0.308817 1.018151 0.000450 0.000577 0.000224
13 O -0.954010 -7.736267 -0.585025 0.000000 0.000013 0.000005
14 N 4.324590 -0.366857 -1.821031 0.000043 0.000021 -0.000026
15 H -2.513562 5.406755 -1.536606 0.000042 -0.000009 -0.000004
16 H -1.032220 3.435993 -3.841616 0.000033 -0.000002 0.000013
17 H 0.662594 5.967261 -2.473610 0.000010 -0.000009 -0.000005
18 O 6.213754 -1.484924 -1.106897 0.000020 -0.000015 0.000042
19 O 4.293840 1.509332 -3.164061 -0.000013 0.000004 -0.000017
20 O 1.517494 2.242619 3.740754 -0.000038 0.000028 -0.000062
21 O 0.830984 6.057523 2.306511 -0.000014 -0.000026 -0.000023
22 H 0.590491 -8.597540 -1.012592 0.000004 0.000003 -0.000024
23 O -4.388302 2.282880 2.169591 0.000003 -0.000396 -0.000178
24 O -6.729359 -0.620906 0.461969 -0.000345 -0.000165 -0.000061
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.19 |
----------------------------------------
| WALL | 0.04 | 64.58 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 42 -1015.93179946 -4.8D-06 0.00043 0.00006 0.01077 0.03839 12532.4
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40363 -0.00010
2 Stretch 1 6 1.39749 -0.00001
3 Stretch 1 9 1.41368 -0.00004
4 Stretch 2 3 1.38206 0.00004
5 Stretch 2 12 1.48311 -0.00008
6 Stretch 3 4 1.39151 0.00005
7 Stretch 3 7 1.07844 0.00005
8 Stretch 4 5 1.39046 0.00000
9 Stretch 4 13 1.35350 -0.00002
10 Stretch 5 6 1.38365 0.00003
11 Stretch 5 8 1.08062 0.00000
12 Stretch 6 14 1.47951 0.00005
13 Stretch 9 10 1.45844 -0.00001
14 Stretch 9 11 1.38487 -0.00015
15 Stretch 10 15 1.08918 -0.00004
16 Stretch 10 16 1.08585 -0.00001
17 Stretch 10 17 1.08611 0.00000
18 Stretch 11 20 1.22504 -0.00007
19 Stretch 11 21 1.21887 -0.00003
20 Stretch 12 23 1.21966 -0.00043
21 Stretch 12 24 1.22325 0.00038
22 Stretch 13 22 0.96277 0.00000
23 Stretch 14 18 1.22159 0.00004
24 Stretch 14 19 1.22110 0.00001
25 Bend 1 2 3 122.90379 0.00001
26 Bend 1 2 12 121.21484 -0.00009
27 Bend 1 6 5 123.30293 0.00000
28 Bend 1 6 14 120.69947 0.00001
29 Bend 1 9 10 123.71932 0.00003
30 Bend 1 9 11 116.72379 -0.00003
31 Bend 2 1 6 115.30159 0.00005
32 Bend 2 1 9 123.64723 -0.00005
33 Bend 2 3 4 119.56876 -0.00002
34 Bend 2 3 7 120.04249 0.00001
35 Bend 2 12 23 118.06320 -0.00005
36 Bend 2 12 24 116.53254 0.00003
37 Bend 3 2 12 115.88103 0.00008
38 Bend 3 4 5 119.56609 -0.00002
39 Bend 3 4 13 117.25376 0.00001
40 Bend 4 3 7 120.38552 0.00001
41 Bend 4 5 6 119.27066 -0.00003
42 Bend 4 5 8 121.66627 0.00002
43 Bend 4 13 22 110.95114 0.00000
44 Bend 5 4 13 123.17841 0.00001
45 Bend 5 6 14 115.99734 -0.00001
46 Bend 6 1 9 121.05103 0.00000
47 Bend 6 5 8 119.06284 0.00001
48 Bend 6 14 18 116.69489 -0.00001
49 Bend 6 14 19 117.48147 0.00000
50 Bend 9 10 15 111.25923 0.00001
51 Bend 9 10 16 107.12604 -0.00001
52 Bend 9 10 17 109.52166 -0.00001
53 Bend 9 11 20 116.61244 -0.00001
54 Bend 9 11 21 116.37440 -0.00001
55 Bend 10 9 11 117.89450 0.00000
56 Bend 15 10 16 110.40006 0.00001
57 Bend 15 10 17 109.57793 0.00000
58 Bend 16 10 17 108.89770 0.00000
59 Bend 18 14 19 125.78542 0.00001
60 Bend 20 11 21 126.99603 0.00002
61 Bend 23 12 24 125.40125 0.00002
62 Torsion 1 2 3 4 2.17486 0.00002
63 Torsion 1 2 3 7 -178.47625 0.00001
64 Torsion 1 2 12 23 -30.70196 -0.00002
65 Torsion 1 2 12 24 149.89430 0.00002
66 Torsion 1 6 5 4 2.81525 0.00000
67 Torsion 1 6 5 8 -177.35650 -0.00001
68 Torsion 1 6 14 18 140.50446 -0.00002
69 Torsion 1 6 14 19 -41.61247 -0.00001
70 Torsion 1 9 10 15 100.41663 0.00000
71 Torsion 1 9 10 16 -20.33149 -0.00001
72 Torsion 1 9 10 17 -138.28957 0.00000
73 Torsion 1 9 11 20 10.32561 -0.00001
74 Torsion 1 9 11 21 -171.07330 0.00000
75 Torsion 2 1 6 5 -2.58815 0.00000
76 Torsion 2 1 6 14 177.21678 0.00001
77 Torsion 2 1 9 10 -77.61596 -0.00001
78 Torsion 2 1 9 11 87.34587 -0.00001
79 Torsion 2 3 4 5 -1.96856 -0.00001
80 Torsion 2 3 4 13 178.49578 0.00000
81 Torsion 3 2 1 6 0.05917 -0.00001
82 Torsion 3 2 1 9 -179.79793 -0.00001
83 Torsion 3 2 12 23 149.50286 -0.00003
84 Torsion 3 2 12 24 -29.90088 0.00001
85 Torsion 3 4 5 6 -0.42210 0.00001
86 Torsion 3 4 5 8 179.75428 0.00001
87 Torsion 3 4 13 22 -178.73531 -0.00002
88 Torsion 4 3 2 12 -178.03378 0.00003
89 Torsion 4 5 6 14 -176.99814 -0.00001
90 Torsion 5 4 3 7 178.68482 0.00000
91 Torsion 5 4 13 22 1.74723 0.00000
92 Torsion 5 6 1 9 177.27300 0.00000
93 Torsion 5 6 14 18 -39.67692 -0.00001
94 Torsion 5 6 14 19 138.20614 -0.00001
95 Torsion 6 1 2 12 -179.72134 -0.00002
96 Torsion 6 1 9 10 102.53484 0.00000
97 Torsion 6 1 9 11 -92.50333 0.00000
98 Torsion 6 5 4 13 179.08470 -0.00001
99 Torsion 7 3 2 12 1.31512 0.00002
100 Torsion 7 3 4 13 -0.85084 0.00001
101 Torsion 8 5 4 13 -0.73892 0.00000
102 Torsion 8 5 6 14 2.83011 -0.00001
103 Torsion 9 1 2 12 0.42155 -0.00002
104 Torsion 9 1 6 14 -2.92207 0.00000
105 Torsion 10 9 11 20 176.19200 0.00000
106 Torsion 10 9 11 21 -5.20691 0.00001
107 Torsion 11 9 10 15 -64.38187 0.00000
108 Torsion 11 9 10 16 174.87001 -0.00001
109 Torsion 11 9 10 17 56.91193 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.29678E-07
Largest S eigenvalue : 6.10520E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.30D-07 5.21D-07 5.38D-07 2.08D-06 4.10D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 12046.5
Time prior to 1st pass: 12046.5
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317950000 -2.44D+03 2.13D-05 3.61D-05 12071.8
d= 0,ls=0.0,diis 2 -1015.9318000133 -5.01D-06 4.47D-06 1.47D-06 12093.6
d= 0,ls=0.0,diis 3 -1015.9317993655 6.48D-07 3.55D-06 8.54D-06 12115.2
Total DFT energy = -1015.931799365473
One electron energy = -4216.908469582310
Coulomb energy = 1904.477329705146
Exchange-Corr. energy = -127.865556155772
Nuclear repulsion energy = 1424.364896667463
Numeric. integr. density = 132.000027913137
Total iterative time = 68.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023575D+01
MO Center= -4.0D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565247 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274004D+00
MO Center= 2.2D+00, -5.0D-02, -9.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.376091 14 N s 433 0.257226 19 O s
404 0.255919 18 O s 349 0.168402 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273157D+00
MO Center= -2.3D+00, 2.9D-01, 5.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.375642 12 N s 530 0.258299 23 O s
559 0.253501 24 O s 291 0.162263 12 N s
534 0.152889 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262546D+00
MO Center= 4.7D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.400011 11 N s 491 0.250417 21 O s
462 0.239582 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130058D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505045 13 O s 320 0.349231 13 O s
312 -0.171465 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101647D+00
MO Center= 2.5D+00, -6.9D-02, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.354953 18 O s 433 -0.354479 19 O s
408 0.243558 18 O s 437 -0.243113 19 O s
347 -0.155029 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100304D+00
MO Center= -2.7D+00, 3.2D-01, 6.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.355237 24 O s 530 -0.351623 23 O s
534 -0.249037 23 O s 563 0.247719 24 O s
289 -0.150851 12 N py
Vector 25 Occ=2.000000D+00 E=-1.081031D+00
MO Center= 5.5D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350646 21 O s 462 -0.347476 20 O s
466 -0.256417 20 O s 495 0.253592 21 O s
260 0.203055 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015461D+00
MO Center= 9.8D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401941 9 N s 204 0.241279 9 N s
6 0.179926 1 C s
Vector 27 Occ=2.000000D+00 E=-9.413913D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221129 6 C s 35 0.213281 2 C s
122 0.185025 5 C s 64 0.179621 3 C s
200 -0.156798 9 N s
Vector 28 Occ=2.000000D+00 E=-8.767936D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262803 2 C s 151 -0.255731 6 C s
353 0.165545 14 N s 64 0.164625 3 C s
295 -0.162995 12 N s 122 -0.156295 5 C s
Vector 29 Occ=2.000000D+00 E=-8.347980D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.279034 4 C s 6 -0.179557 1 C s
122 0.172347 5 C s 64 0.170090 3 C s
Vector 30 Occ=2.000000D+00 E=-7.733318D-01
MO Center= -4.6D-03, 8.8D-01, -2.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.189428 1 C s 258 0.190026 11 N s
229 -0.172103 10 C s
Vector 31 Occ=2.000000D+00 E=-7.700484D-01
MO Center= -2.3D-01, 1.2D+00, -5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.324671 10 C s 6 -0.176053 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563288D-01
MO Center= 5.0D-02, -1.5D+00, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.280031 5 C s 64 -0.261648 3 C s
345 -0.162067 14 N s
Vector 33 Occ=2.000000D+00 E=-6.988419D-01
MO Center= -4.5D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217778 4 C s 318 0.157764 13 O py
Vector 34 Occ=2.000000D+00 E=-6.489543D-01
MO Center= -2.3D-01, -5.9D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.144228 1 C py 287 -0.143764 12 N s
151 -0.137661 6 C s
Vector 35 Occ=2.000000D+00 E=-6.391000D-01
MO Center= 1.9D-01, -2.8D-01, -3.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218689 14 N s 408 -0.170430 18 O s
404 -0.166227 18 O s 437 -0.164929 19 O s
433 -0.160267 19 O s
Vector 36 Occ=2.000000D+00 E=-6.189208D-01
MO Center= 7.2D-02, -9.5D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154241 19 O s
Vector 37 Occ=2.000000D+00 E=-5.973496D-01
MO Center= -3.1D-01, -3.6D-01, -9.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.207092 9 N s 534 -0.173709 23 O s
266 -0.154989 11 N s 530 -0.151163 23 O s
Vector 38 Occ=2.000000D+00 E=-5.868116D-01
MO Center= 5.2D-01, 1.4D+00, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.317516 9 N s 466 -0.258384 20 O s
462 -0.237656 20 O s 258 0.233577 11 N s
495 -0.228855 21 O s 266 -0.204395 11 N s
491 -0.205400 21 O s 262 0.154403 11 N s
261 0.150317 11 N pz
Vector 39 Occ=2.000000D+00 E=-5.800492D-01
MO Center= 2.9D-02, -4.8D-03, -3.3D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.184307 9 N s 353 0.164262 14 N s
290 0.154341 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.734076D-01
MO Center= -7.6D-01, -2.9D-01, 4.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.207158 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.670050D-01
MO Center= 8.0D-02, 1.3D+00, 7.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271643 11 N px 255 0.179134 11 N px
263 0.165797 11 N px
Vector 42 Occ=2.000000D+00 E=-5.634152D-01
MO Center= 1.7D+00, -1.4D-01, -7.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.240767 14 N pz 435 0.170061 19 O py
408 -0.166213 18 O s 437 0.166179 19 O s
344 0.158460 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583950D-01
MO Center= -1.9D+00, -7.0D-01, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.237942 24 O s 559 0.200865 24 O s
288 0.182007 12 N px 560 -0.169887 24 O px
Vector 44 Occ=2.000000D+00 E=-5.545280D-01
MO Center= -5.5D-02, 1.6D+00, 3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178181 21 O s 260 -0.150382 11 N py
Vector 45 Occ=2.000000D+00 E=-5.491027D-01
MO Center= 9.8D-01, -8.2D-02, -4.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.203033 14 N py 437 -0.187211 19 O s
408 0.163440 18 O s
Vector 46 Occ=2.000000D+00 E=-5.310258D-01
MO Center= 5.7D-02, -3.5D-01, 7.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.164489 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159294D-01
MO Center= -2.6D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.168690 20 O s 495 -0.165330 21 O s
260 0.156554 11 N py
Vector 48 Occ=2.000000D+00 E=-4.869513D-01
MO Center= -5.7D-01, -4.2D-01, -1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.154673 3 C py
Vector 49 Occ=2.000000D+00 E=-4.803519D-01
MO Center= -3.2D-01, -2.4D+00, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.229392 13 O pz 101 -0.213844 4 C s
16 -0.206540 1 C py 96 0.198926 4 C pz
323 0.199522 13 O pz 266 0.189417 11 N s
315 0.156272 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.721065D-01
MO Center= -7.6D-02, -9.0D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.137287 10 C px 65 0.136389 3 C px
186 0.128893 8 H s
Vector 51 Occ=2.000000D+00 E=-4.575397D-01
MO Center= -3.7D-01, 1.1D+00, -7.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.192740 10 C px 370 -0.169659 15 H s
Vector 52 Occ=2.000000D+00 E=-4.437819D-01
MO Center= -2.1D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222564 10 C py 380 -0.204138 16 H s
390 0.172765 17 H s 266 0.170390 11 N s
227 0.159451 10 C py 235 0.151373 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360377D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.254963 13 O px 320 -0.221273 13 O s
321 0.200159 13 O px 313 0.178663 13 O px
94 -0.169307 4 C px 98 -0.161605 4 C px
Vector 54 Occ=2.000000D+00 E=-4.146509D-01
MO Center= -1.9D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.264076 11 N s 319 -0.223955 13 O pz
101 -0.211526 4 C s 323 -0.199479 13 O pz
16 -0.191707 1 C py 9 0.159410 1 C pz
154 0.155791 6 C pz 315 -0.152931 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.610727D-01
MO Center= 3.3D-02, -6.1D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.195387 18 O py 410 0.177286 18 O py
561 0.175050 24 O py 565 0.159821 24 O py
Vector 56 Occ=2.000000D+00 E=-3.569289D-01
MO Center= 2.2D+00, 1.7D-01, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.328620 1 C py 101 0.250170 4 C s
436 0.242693 19 O pz 160 -0.223930 6 C px
440 0.224830 19 O pz 407 -0.221515 18 O pz
411 -0.197176 18 O pz 432 0.167404 19 O pz
155 -0.165030 6 C s 406 -0.156165 18 O py
Vector 57 Occ=2.000000D+00 E=-3.555030D-01
MO Center= -1.9D+00, 5.2D-01, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.225372 23 O pz 531 -0.213960 23 O px
537 0.209538 23 O pz 535 -0.201123 23 O px
529 0.156254 23 O pz 527 -0.150127 23 O px
Vector 58 Occ=2.000000D+00 E=-3.526553D-01
MO Center= -1.4D+00, 3.8D-01, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.225110 12 N s 562 0.212667 24 O pz
44 0.202410 2 C px 566 0.196093 24 O pz
16 0.188823 1 C py 434 0.176191 19 O px
45 -0.174333 2 C py 438 0.163344 19 O px
533 -0.163167 23 O pz
Vector 59 Occ=2.000000D+00 E=-3.500609D-01
MO Center= 9.2D-01, 2.3D-01, -5.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.229283 19 O px 438 0.213957 19 O px
160 -0.173070 6 C px 430 0.160593 19 O px
407 -0.152633 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.447806D-01
MO Center= 4.6D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.407674 9 N s 494 0.283139 21 O pz
498 0.257444 21 O pz 16 -0.220877 1 C py
465 0.212484 20 O pz 490 0.198529 21 O pz
101 -0.183736 4 C s 469 0.183634 20 O pz
461 0.152356 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361293D-01
MO Center= -5.0D-01, -2.7D-02, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.221730 24 O py 565 0.200154 24 O py
531 0.182191 23 O px 406 -0.170218 18 O py
535 0.170767 23 O px 557 0.154344 24 O py
410 -0.151246 18 O py
Vector 62 Occ=2.000000D+00 E=-3.280525D-01
MO Center= 3.7D-01, 2.0D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.286052 20 O px 492 -0.284946 21 O px
467 0.259765 20 O px 496 -0.257925 21 O px
459 0.196884 20 O px 488 -0.196075 21 O px
101 -0.163882 4 C s 208 0.154105 9 N s
Vector 63 Occ=2.000000D+00 E=-3.202711D-01
MO Center= 1.1D-01, -6.8D-01, -2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.163287 5 C pz 266 0.156953 11 N s
434 -0.157168 19 O px 38 -0.154124 2 C pz
438 -0.151197 19 O px
Vector 64 Occ=2.000000D+00 E=-3.180530D-01
MO Center= 3.1D-01, 7.9D-01, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.239919 20 O py 468 0.213510 20 O py
266 -0.211690 11 N s 494 -0.209515 21 O pz
10 0.201424 1 C s 498 -0.197023 21 O pz
460 0.168467 20 O py 469 0.163207 20 O pz
208 0.161047 9 N s
Vector 65 Occ=2.000000D+00 E=-2.976182D-01
MO Center= 9.1D-02, 1.3D+00, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.316995 9 N px 205 0.310246 9 N px
197 0.213529 9 N px 11 -0.166206 1 C px
Vector 66 Occ=2.000000D+00 E=-2.920623D-01
MO Center= 2.0D-02, -4.2D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.178981 1 C pz 319 0.171461 13 O pz
494 -0.168475 21 O pz 323 0.164475 13 O pz
498 -0.161186 21 O pz 464 0.154125 20 O py
13 0.151021 1 C pz
Vector 67 Occ=0.000000D+00 E=-1.327620D-01
MO Center= -8.8D-01, -5.1D-01, -2.4D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.297454 1 C py 101 0.222781 4 C s
294 -0.219571 12 N pz 290 -0.194657 12 N pz
129 -0.192114 5 C pz 266 -0.188868 11 N s
71 0.182048 3 C pz 537 0.177048 23 O pz
566 0.171116 24 O pz 133 -0.169229 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.250539D-01
MO Center= 7.4D-01, -1.0D-01, -4.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.240437 14 N pz 13 -0.223545 1 C pz
16 -0.209084 1 C py 348 0.208995 14 N pz
101 -0.191437 4 C s 411 -0.187329 18 O pz
440 -0.174607 19 O pz 351 0.169372 14 N py
210 -0.167338 9 N py 294 0.165740 12 N pz
Vector 69 Occ=0.000000D+00 E=-6.556261D-02
MO Center= 4.8D-01, 1.6D+00, 9.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.459525 14 N s 263 0.406509 11 N px
259 0.343462 11 N px 160 -0.261047 6 C px
496 -0.248026 21 O px 467 -0.241371 20 O px
295 -0.239270 12 N s 255 0.230001 11 N px
492 -0.211499 21 O px 392 -0.206583 17 H s
Vector 70 Occ=0.000000D+00 E=-6.166671D-02
MO Center= 2.6D-01, -7.5D-01, -2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.373817 1 C py 17 -0.351400 1 C pz
100 -0.336485 4 C pz 162 0.291140 6 C pz
208 -0.287532 9 N s 266 0.270765 11 N s
160 -0.264083 6 C px 13 -0.234306 1 C pz
96 -0.234552 4 C pz 158 0.234918 6 C pz
Vector 71 Occ=0.000000D+00 E=-5.524027D-02
MO Center= -6.1D-01, -8.2D-01, -9.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.481047 6 C pz 133 -0.467624 5 C pz
42 -0.343003 2 C pz 46 -0.307742 2 C pz
353 0.301833 14 N s 129 -0.268794 5 C pz
158 0.251688 6 C pz 38 -0.224577 2 C pz
294 0.220394 12 N pz 75 0.200005 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.072888D-02
MO Center= 9.1D-01, -4.6D+00, -7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.228379 8 H s 518 1.072059 22 H s
131 -0.885088 5 C px 101 -0.673856 4 C s
517 0.626785 22 H s 160 0.552337 6 C px
103 0.513108 4 C py 295 -0.509040 12 N s
44 -0.451443 2 C px 97 -0.421322 4 C s
Vector 73 Occ=0.000000D+00 E=-1.197432D-02
MO Center= -8.8D-01, 5.2D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.160869 10 C s 382 -2.142040 16 H s
178 -1.269529 7 H s 208 -1.262824 9 N s
233 1.085453 10 C s 73 -0.984662 3 C px
160 -0.846386 6 C px 353 0.837658 14 N s
44 0.801799 2 C px 392 -0.744687 17 H s
Vector 74 Occ=0.000000D+00 E= 2.309258D-03
MO Center= 6.6D-01, -2.0D+00, -8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.599301 8 H s 131 -2.858523 5 C px
178 -2.565308 7 H s 73 -2.523080 3 C px
16 -2.314162 1 C py 101 -1.906105 4 C s
15 -1.700018 1 C px 208 1.583695 9 N s
237 -1.560890 10 C s 160 1.515030 6 C px
Vector 75 Occ=0.000000D+00 E= 6.127347D-03
MO Center= -2.3D+00, -1.9D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.991402 7 H s 73 2.770064 3 C px
72 -1.509526 3 C s 44 -1.392741 2 C px
15 1.383589 1 C px 101 -1.165687 4 C s
382 -1.144505 16 H s 353 1.054769 14 N s
131 1.019497 5 C px 74 0.979020 3 C py
Vector 76 Occ=0.000000D+00 E= 1.103779D-02
MO Center= 2.3D-01, 4.3D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.782158 10 C s 188 3.229072 8 H s
160 2.737197 6 C px 131 -2.636241 5 C px
353 -1.835355 14 N s 372 -1.526141 15 H s
392 -1.446169 17 H s 295 -1.384372 12 N s
103 -1.346104 4 C py 518 -1.333510 22 H s
Vector 77 Occ=0.000000D+00 E= 2.728981D-02
MO Center= 2.7D-01, 7.5D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.078083 16 H s 295 2.385993 12 N s
208 -2.097779 9 N s 17 2.065524 1 C pz
392 -1.859234 17 H s 46 -1.511520 2 C pz
160 -1.458871 6 C px 211 -1.388543 9 N pz
269 -1.341489 11 N pz 372 -1.201746 15 H s
Vector 78 Occ=0.000000D+00 E= 3.315601D-02
MO Center= -3.4D-01, 6.1D-01, -8.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.942222 2 C px 160 2.847601 6 C px
295 2.784587 12 N s 392 2.523289 17 H s
353 -1.973519 14 N s 372 -1.976293 15 H s
45 -1.892358 2 C py 178 1.568358 7 H s
188 -1.549859 8 H s 103 -1.019577 4 C py
Vector 79 Occ=0.000000D+00 E= 3.791654D-02
MO Center= -6.0D-01, -1.6D-01, -6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.300023 15 H s 16 1.894438 1 C py
162 1.814689 6 C pz 382 -1.584517 16 H s
101 1.559417 4 C s 133 -1.537511 5 C pz
295 -1.279857 12 N s 208 -1.164323 9 N s
46 1.140580 2 C pz 45 1.040951 2 C py
Vector 80 Occ=0.000000D+00 E= 5.021246D-02
MO Center= -4.0D-01, 3.6D-02, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.422893 10 C s 103 3.681284 4 C py
44 -3.260296 2 C px 101 -3.099702 4 C s
132 -2.922429 5 C py 16 -2.814817 1 C py
188 -2.262462 8 H s 15 2.214051 1 C px
518 2.052172 22 H s 372 -1.969220 15 H s
Vector 81 Occ=0.000000D+00 E= 5.608474D-02
MO Center= 3.6D-01, -2.4D+00, -9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.555618 6 C px 15 -2.785204 1 C px
132 2.605166 5 C py 518 2.449191 22 H s
103 2.403853 4 C py 372 2.333260 15 H s
44 2.236171 2 C px 392 -2.237526 17 H s
208 1.902951 9 N s 237 -1.806308 10 C s
Vector 82 Occ=0.000000D+00 E= 6.048685D-02
MO Center= 2.6D-01, -6.3D-01, -8.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.105900 6 C px 353 -3.336321 14 N s
188 -3.250021 8 H s 208 2.905658 9 N s
16 -2.807322 1 C py 237 2.791632 10 C s
392 -2.601004 17 H s 15 -2.569255 1 C px
178 -2.314156 7 H s 43 2.143057 2 C s
Vector 83 Occ=0.000000D+00 E= 6.756688D-02
MO Center= -8.6D-01, -1.1D+00, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.955529 1 C py 237 -3.813560 10 C s
295 -3.832502 12 N s 266 -3.388254 11 N s
101 3.241876 4 C s 103 3.071353 4 C py
162 2.978749 6 C pz 44 -2.961244 2 C px
46 2.745209 2 C pz 17 -2.544258 1 C pz
Vector 84 Occ=0.000000D+00 E= 7.107140D-02
MO Center= -9.6D-02, -8.7D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.689550 1 C py 295 -3.224689 12 N s
353 1.980416 14 N s 103 1.919163 4 C py
372 -1.920533 15 H s 101 1.849335 4 C s
46 1.806068 2 C pz 208 -1.784527 9 N s
162 1.602890 6 C pz 75 -1.529539 3 C pz
Vector 85 Occ=0.000000D+00 E= 7.436575D-02
MO Center= 1.1D-01, -1.2D+00, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.792111 5 C py 295 -3.012367 12 N s
188 2.925595 8 H s 266 -2.806364 11 N s
44 -2.546365 2 C px 16 2.424033 1 C py
101 2.380141 4 C s 392 2.340353 17 H s
382 -2.260551 16 H s 161 -2.182521 6 C py
Vector 86 Occ=0.000000D+00 E= 8.184172D-02
MO Center= -2.8D-02, 1.5D-01, -4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.465075 1 C py 160 -4.588600 6 C px
208 -3.279104 9 N s 101 2.964751 4 C s
73 -2.381324 3 C px 178 -2.311061 7 H s
382 2.245974 16 H s 132 2.175876 5 C py
103 1.999987 4 C py 43 -1.678006 2 C s
Vector 87 Occ=0.000000D+00 E= 8.748121D-02
MO Center= -2.1D-02, -1.1D+00, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.454963 10 C s 16 -5.187933 1 C py
101 -4.103968 4 C s 208 -3.238860 9 N s
104 2.670561 4 C pz 266 2.411972 11 N s
239 -2.020840 10 C py 17 1.836991 1 C pz
269 -1.688421 11 N pz 210 -1.648014 9 N py
Vector 88 Occ=0.000000D+00 E= 8.979446D-02
MO Center= -7.9D-01, -1.0D+00, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 4.373736 12 N s 353 -4.210959 14 N s
131 -3.972583 5 C px 160 3.508053 6 C px
188 3.313930 8 H s 162 -3.182464 6 C pz
567 -3.025251 24 O s 237 -3.008156 10 C s
208 2.806498 9 N s 133 2.570367 5 C pz
Vector 89 Occ=0.000000D+00 E= 9.412410D-02
MO Center= 3.2D-01, -1.2D+00, -6.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.610145 1 C py 101 7.566596 4 C s
353 -7.401707 14 N s 266 -6.844060 11 N s
188 -6.403809 8 H s 103 6.228632 4 C py
208 -6.121420 9 N s 131 4.853012 5 C px
44 4.717772 2 C px 161 3.746141 6 C py
Vector 90 Occ=0.000000D+00 E= 9.844434D-02
MO Center= -5.8D-01, -2.0D-01, -8.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.173124 10 C s 15 -6.027001 1 C px
16 -5.767341 1 C py 73 -4.688499 3 C px
101 -4.619825 4 C s 178 -4.579007 7 H s
131 -4.368546 5 C px 160 4.114929 6 C px
74 -3.945829 3 C py 44 3.412711 2 C px
Vector 91 Occ=0.000000D+00 E= 1.032359D-01
MO Center= 1.8D-01, -1.3D+00, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.198467 5 C px 73 6.724368 3 C px
178 5.748970 7 H s 188 -5.345025 8 H s
160 -3.795870 6 C px 74 3.362241 3 C py
102 -3.274549 4 C px 15 3.180471 1 C px
16 3.013946 1 C py 208 -2.973688 9 N s
Vector 92 Occ=0.000000D+00 E= 1.071515D-01
MO Center= 2.8D-01, 1.0D-01, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.896628 18 O s 266 4.259088 11 N s
237 -3.018816 10 C s 353 -3.015045 14 N s
295 2.997397 12 N s 101 -2.960659 4 C s
354 -2.712276 14 N px 46 -2.502615 2 C pz
355 2.415433 14 N py 16 -2.311758 1 C py
Vector 93 Occ=0.000000D+00 E= 1.109423D-01
MO Center= -8.8D-01, -1.1D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.296524 10 C s 16 5.648900 1 C py
101 5.193912 4 C s 266 -4.536883 11 N s
74 4.487105 3 C py 178 4.099170 7 H s
211 4.034299 9 N pz 295 3.852852 12 N s
73 3.731382 3 C px 103 -3.668700 4 C py
Vector 94 Occ=0.000000D+00 E= 1.151083D-01
MO Center= -6.1D-01, -7.4D-01, -3.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.381788 10 C s 131 -6.213384 5 C px
101 -6.056604 4 C s 160 5.708698 6 C px
178 5.418372 7 H s 188 5.053142 8 H s
208 -4.717157 9 N s 14 -4.453518 1 C s
266 3.996736 11 N s 295 -3.940484 12 N s
Vector 95 Occ=0.000000D+00 E= 1.167998D-01
MO Center= -2.3D-01, 3.6D-01, -4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.515694 10 C s 266 -3.960636 11 N s
268 3.876725 11 N py 382 -3.738315 16 H s
295 -3.575441 12 N s 499 -3.194715 21 O s
211 3.081881 9 N pz 17 2.826788 1 C pz
45 2.818754 2 C py 103 2.737161 4 C py
Vector 96 Occ=0.000000D+00 E= 1.228724D-01
MO Center= 4.2D-01, 6.3D-02, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.228836 14 N s 470 5.116555 20 O s
268 4.907738 11 N py 237 -4.812267 10 C s
101 4.480207 4 C s 16 4.244521 1 C py
160 -4.207254 6 C px 15 3.607318 1 C px
499 -3.496670 21 O s 266 -3.023569 11 N s
Vector 97 Occ=0.000000D+00 E= 1.302063D-01
MO Center= -3.6D-01, 9.6D-01, -7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.582876 9 N s 17 -7.849342 1 C pz
16 -6.934255 1 C py 46 6.156545 2 C pz
266 -5.541101 11 N s 162 5.312086 6 C pz
382 -4.975341 16 H s 101 -4.666510 4 C s
75 -4.401223 3 C pz 372 4.186581 15 H s
Vector 98 Occ=0.000000D+00 E= 1.342188D-01
MO Center= 1.7D-01, 5.3D-01, -6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.099115 1 C py 101 16.364408 4 C s
237 -9.673962 10 C s 160 -8.153727 6 C px
208 -7.987140 9 N s 266 -6.904322 11 N s
132 6.712069 5 C py 159 -4.933609 6 C s
14 4.507739 1 C s 43 -4.431985 2 C s
Vector 99 Occ=0.000000D+00 E= 1.357882D-01
MO Center= -1.1D+00, -5.7D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.905051 2 C px 567 -5.840402 24 O s
15 -5.340271 1 C px 73 -5.130214 3 C px
103 -5.033557 4 C py 45 -4.710658 2 C py
132 4.583409 5 C py 538 4.540762 23 O s
237 4.438224 10 C s 296 -4.446385 12 N px
Vector 100 Occ=0.000000D+00 E= 1.369007D-01
MO Center= -2.1D-01, 6.2D-01, -7.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.577114 11 N s 101 -11.555324 4 C s
16 -11.460874 1 C py 208 -7.575164 9 N s
382 5.479082 16 H s 44 -5.243669 2 C px
162 4.828045 6 C pz 237 4.480718 10 C s
269 -4.490163 11 N pz 159 4.348634 6 C s
Vector 101 Occ=0.000000D+00 E= 1.470389D-01
MO Center= -5.4D-01, 7.8D-01, -4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.145947 1 C py 160 -10.827276 6 C px
208 -10.379766 9 N s 353 8.574580 14 N s
101 8.489312 4 C s 15 7.353714 1 C px
237 -7.252168 10 C s 74 4.811522 3 C py
43 -4.470662 2 C s 131 4.190511 5 C px
Vector 102 Occ=0.000000D+00 E= 1.489885D-01
MO Center= -3.8D-01, -3.3D-01, -2.0D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.446671 1 C py 101 10.387236 4 C s
44 9.141089 2 C px 15 -8.003049 1 C px
237 -7.459448 10 C s 132 7.131966 5 C py
102 5.927056 4 C px 266 -5.934612 11 N s
160 5.534148 6 C px 159 -5.370085 6 C s
Vector 103 Occ=0.000000D+00 E= 1.553742D-01
MO Center= -2.1D-01, -3.9D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.757409 14 N s 160 -6.434719 6 C px
44 -5.875428 2 C px 131 4.994524 5 C px
15 4.592373 1 C px 268 4.564675 11 N py
188 -4.502887 8 H s 103 4.354719 4 C py
470 4.069186 20 O s 295 -3.955250 12 N s
Vector 104 Occ=0.000000D+00 E= 1.556989D-01
MO Center= 4.2D-01, 2.6D-01, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.130230 9 N s 353 -9.086840 14 N s
266 -8.007109 11 N s 237 7.467337 10 C s
44 -5.138530 2 C px 499 4.645985 21 O s
470 -4.573012 20 O s 269 4.258138 11 N pz
295 -3.492738 12 N s 567 3.509180 24 O s
Vector 105 Occ=0.000000D+00 E= 1.580330D-01
MO Center= 2.1D-01, 6.0D-01, -8.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 7.069171 2 C py 16 -6.713990 1 C py
101 -5.566964 4 C s 74 -5.520353 3 C py
441 -5.358679 19 O s 392 -4.631150 17 H s
43 4.371957 2 C s 266 4.169993 11 N s
132 -4.049612 5 C py 353 4.069401 14 N s
Vector 106 Occ=0.000000D+00 E= 1.662253D-01
MO Center= -2.7D-01, 2.3D-01, -3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.609669 1 C py 101 14.517117 4 C s
295 -10.181984 12 N s 266 -10.045182 11 N s
74 8.308679 3 C py 132 7.961313 5 C py
160 -5.807367 6 C px 103 -5.232700 4 C py
237 -5.169676 10 C s 441 -4.995651 19 O s
Vector 107 Occ=0.000000D+00 E= 1.719326D-01
MO Center= 7.9D-01, 3.1D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.018465 18 O s 46 -5.801218 2 C pz
538 -4.909098 23 O s 266 4.433335 11 N s
208 -4.342238 9 N s 355 4.251236 14 N py
237 -4.189215 10 C s 441 -4.118803 19 O s
295 3.712586 12 N s 354 -3.551834 14 N px
Vector 108 Occ=0.000000D+00 E= 1.778967D-01
MO Center= -6.8D-01, -1.3D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.875186 6 C px 208 11.379655 9 N s
353 -10.775905 14 N s 266 -9.394160 11 N s
17 -6.053003 1 C pz 211 4.921398 9 N pz
15 -4.700032 1 C px 268 3.885951 11 N py
412 3.800753 18 O s 45 -3.577212 2 C py
Vector 109 Occ=0.000000D+00 E= 1.810530D-01
MO Center= -6.1D-01, -7.9D-01, -3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.670178 12 N s 44 15.736208 2 C px
45 -10.184164 2 C py 46 -9.150772 2 C pz
74 7.200094 3 C py 17 6.895333 1 C pz
16 6.342844 1 C py 159 -6.249837 6 C s
103 -6.065958 4 C py 538 -5.849239 23 O s
Vector 110 Occ=0.000000D+00 E= 1.820917D-01
MO Center= -5.9D-02, -1.2D+00, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.760926 11 N s 295 -11.758176 12 N s
16 -10.851303 1 C py 101 -10.158910 4 C s
103 -9.341916 4 C py 44 -7.811247 2 C px
237 7.452261 10 C s 131 -5.449960 5 C px
208 -4.937338 9 N s 188 4.403093 8 H s
Vector 111 Occ=0.000000D+00 E= 1.852139D-01
MO Center= -3.0D-01, -6.9D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.516927 1 C py 208 -11.042182 9 N s
17 10.131010 1 C pz 160 -9.703800 6 C px
15 9.302835 1 C px 101 8.638952 4 C s
46 -6.707208 2 C pz 44 -6.382456 2 C px
295 -5.266297 12 N s 162 -5.178346 6 C pz
Vector 112 Occ=0.000000D+00 E= 1.864349D-01
MO Center= -2.6D-01, -5.9D-01, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.365379 14 N s 160 -9.750314 6 C px
162 8.821399 6 C pz 161 -6.380883 6 C py
17 -5.966652 1 C pz 441 -5.295646 19 O s
132 5.015119 5 C py 43 -4.415111 2 C s
74 4.237414 3 C py 103 -4.174955 4 C py
Vector 113 Occ=0.000000D+00 E= 1.965008D-01
MO Center= -1.4D-01, 6.2D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.201543 10 C s 266 13.252808 11 N s
101 -11.943277 4 C s 160 11.815667 6 C px
353 -11.406630 14 N s 16 -11.272442 1 C py
208 -11.234869 9 N s 162 -8.056507 6 C pz
132 -6.310390 5 C py 17 5.951516 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085332D-01
MO Center= 6.3D-01, -3.1D-01, -6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.106012 1 C py 101 19.376075 4 C s
353 -16.898207 14 N s 266 -12.245773 11 N s
237 -11.077478 10 C s 132 8.615153 5 C py
72 8.081643 3 C s 295 -7.907148 12 N s
14 7.425721 1 C s 268 7.373320 11 N py
Vector 115 Occ=0.000000D+00 E= 2.100110D-01
MO Center= 3.1D-01, -1.7D-03, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.082422 1 C py 160 -5.761184 6 C px
208 -5.677518 9 N s 101 5.292836 4 C s
15 4.166294 1 C px 74 3.790434 3 C py
355 -3.770917 14 N py 237 -3.335328 10 C s
412 -3.313156 18 O s 382 -3.021284 16 H s
Vector 116 Occ=0.000000D+00 E= 2.140424D-01
MO Center= -1.0D-01, -1.7D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.572369 1 C pz 16 -6.657172 1 C py
295 -6.497751 12 N s 46 -5.726926 2 C pz
101 -5.584737 4 C s 266 5.294569 11 N s
162 -5.179466 6 C pz 353 5.145426 14 N s
44 -4.800935 2 C px 160 -4.195226 6 C px
Vector 117 Occ=0.000000D+00 E= 2.189043D-01
MO Center= 2.7D-01, -6.7D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.628696 2 C px 295 10.264231 12 N s
15 -7.025401 1 C px 16 6.193788 1 C py
45 -5.849986 2 C py 159 -5.278770 6 C s
188 -5.112338 8 H s 131 5.044393 5 C px
567 -4.805176 24 O s 160 4.508980 6 C px
Vector 118 Occ=0.000000D+00 E= 2.244665D-01
MO Center= -3.2D-02, -3.9D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.659113 1 C py 101 12.852878 4 C s
44 8.871937 2 C px 266 -8.209924 11 N s
74 7.248553 3 C py 353 6.887429 14 N s
237 -6.205249 10 C s 159 -6.127260 6 C s
162 5.373053 6 C pz 208 -4.981150 9 N s
Vector 119 Occ=0.000000D+00 E= 2.275482D-01
MO Center= 2.4D-02, -1.4D-01, -3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.504105 1 C pz 46 -7.442401 2 C pz
266 6.996169 11 N s 15 5.922623 1 C px
16 -5.863443 1 C py 160 -4.700376 6 C px
538 -4.532426 23 O s 297 4.483616 12 N py
73 -4.380339 3 C px 211 -4.398813 9 N pz
Vector 120 Occ=0.000000D+00 E= 2.315721D-01
MO Center= -3.6D-01, 4.5D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.657149 14 N s 237 8.385869 10 C s
160 -8.311663 6 C px 16 -6.001692 1 C py
470 -4.974945 20 O s 161 -4.937582 6 C py
17 -4.816589 1 C pz 295 4.621182 12 N s
162 4.583664 6 C pz 268 -4.451649 11 N py
Vector 121 Occ=0.000000D+00 E= 2.394386D-01
MO Center= -2.1D-01, -1.7D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.283287 6 C px 16 -10.057633 1 C py
353 -9.261129 14 N s 15 -8.886103 1 C px
101 -7.747554 4 C s 131 -6.742326 5 C px
43 5.971903 2 C s 161 4.786235 6 C py
295 -3.775170 12 N s 44 3.592786 2 C px
Vector 122 Occ=0.000000D+00 E= 2.428541D-01
MO Center= -6.1D-01, -1.1D+00, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.572110 1 C py 237 -12.348990 10 C s
101 10.855466 4 C s 45 9.540664 2 C py
103 8.545718 4 C py 132 6.751351 5 C py
208 -6.091218 9 N s 297 -5.598546 12 N py
162 4.625322 6 C pz 74 -4.413626 3 C py
Vector 123 Occ=0.000000D+00 E= 2.499709D-01
MO Center= -6.5D-01, 2.4D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.087004 2 C px 16 11.040473 1 C py
101 10.994838 4 C s 15 -10.364346 1 C px
237 -9.059334 10 C s 73 -6.974710 3 C px
132 5.648830 5 C py 266 -5.488755 11 N s
72 4.859681 3 C s 17 -4.763902 1 C pz
Vector 124 Occ=0.000000D+00 E= 2.519513D-01
MO Center= -6.8D-01, -8.2D-02, 4.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.487038 1 C pz 237 8.779805 10 C s
162 -8.030975 6 C pz 297 -7.750494 12 N py
538 7.055758 23 O s 295 -6.971299 12 N s
16 -6.508945 1 C py 101 -5.903358 4 C s
160 5.699866 6 C px 74 -5.351984 3 C py
Vector 125 Occ=0.000000D+00 E= 2.580027D-01
MO Center= 3.2D-01, -6.7D-01, 1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.742031 11 N s 132 -9.536493 5 C py
237 -9.336155 10 C s 101 -8.961280 4 C s
16 -8.684634 1 C py 17 -6.416599 1 C pz
43 6.217270 2 C s 159 5.442925 6 C s
74 -5.238985 3 C py 161 5.089432 6 C py
Vector 126 Occ=0.000000D+00 E= 2.601227D-01
MO Center= 3.3D-02, -2.2D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.045241 1 C py 101 25.691398 4 C s
208 -21.159175 9 N s 17 14.775617 1 C pz
160 -12.768843 6 C px 237 -10.833201 10 C s
15 10.730235 1 C px 74 10.673904 3 C py
131 10.231513 5 C px 132 10.259973 5 C py
Vector 127 Occ=0.000000D+00 E= 2.620575D-01
MO Center= -2.3D-01, -8.5D-01, -9.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.699224 1 C py 101 10.607141 4 C s
295 -9.473810 12 N s 266 -8.746197 11 N s
15 -6.573171 1 C px 237 -6.468265 10 C s
45 6.135465 2 C py 132 5.903851 5 C py
131 -5.189708 5 C px 102 4.904186 4 C px
Vector 128 Occ=0.000000D+00 E= 2.692431D-01
MO Center= -2.1D-01, 3.9D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 16.038749 10 C s 208 -10.470120 9 N s
266 8.494090 11 N s 295 7.303988 12 N s
44 6.390414 2 C px 15 -5.993063 1 C px
233 5.413039 10 C s 101 -4.013133 4 C s
161 -4.007576 6 C py 160 3.832205 6 C px
Vector 129 Occ=0.000000D+00 E= 2.765457D-01
MO Center= -3.2D-01, 2.0D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 17.810810 1 C pz 46 -13.663173 2 C pz
162 -11.441382 6 C pz 295 10.406897 12 N s
353 -8.419989 14 N s 237 -8.237754 10 C s
16 8.011668 1 C py 101 7.535760 4 C s
266 -7.353245 11 N s 15 6.644184 1 C px
Vector 130 Occ=0.000000D+00 E= 2.796514D-01
MO Center= 1.4D-01, -9.0D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.987539 9 N s 44 -5.203341 2 C px
297 4.486445 12 N py 16 -4.425794 1 C py
499 4.416255 21 O s 104 4.069868 4 C pz
266 -4.023589 11 N s 15 3.913715 1 C px
295 -3.857937 12 N s 131 3.838532 5 C px
Vector 131 Occ=0.000000D+00 E= 2.871822D-01
MO Center= -5.9D-02, 2.9D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.058482 9 N s 353 15.076273 14 N s
15 -14.683671 1 C px 16 -13.861795 1 C py
101 -12.248137 4 C s 161 -10.022731 6 C py
131 -7.963438 5 C px 160 7.178040 6 C px
233 -6.579614 10 C s 354 -6.484143 14 N px
Vector 132 Occ=0.000000D+00 E= 2.901748D-01
MO Center= 2.2D-01, -6.4D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.463422 9 N s 161 -9.076045 6 C py
355 7.993063 14 N py 16 -7.187627 1 C py
14 -7.148319 1 C s 353 6.960505 14 N s
101 -6.885204 4 C s 441 -6.802004 19 O s
72 -6.655566 3 C s 73 6.626710 3 C px
Vector 133 Occ=0.000000D+00 E= 2.928358D-01
MO Center= 6.3D-01, 8.9D-03, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.311583 14 N s 16 7.277976 1 C py
208 -6.411900 9 N s 155 -5.319115 6 C s
101 4.792874 4 C s 354 -4.590427 14 N px
159 -4.298165 6 C s 238 3.764834 10 C px
15 -3.409464 1 C px 324 3.284788 13 O s
Vector 134 Occ=0.000000D+00 E= 2.949742D-01
MO Center= -2.4D-01, -1.7D+00, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.638457 5 C px 73 11.932234 3 C px
102 -8.975597 4 C px 266 8.974035 11 N s
160 -8.694171 6 C px 188 -7.825147 8 H s
208 -7.691041 9 N s 15 7.100828 1 C px
44 -6.233846 2 C px 103 5.067667 4 C py
Vector 135 Occ=0.000000D+00 E= 2.985999D-01
MO Center= -1.1D+00, -6.5D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.812767 1 C py 101 15.690244 4 C s
208 -13.685505 9 N s 15 13.345105 1 C px
295 12.236460 12 N s 160 -10.586227 6 C px
43 -8.898214 2 C s 266 -7.320650 11 N s
74 6.624627 3 C py 237 -6.068260 10 C s
Vector 136 Occ=0.000000D+00 E= 3.018150D-01
MO Center= 3.6D-01, -5.0D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.911631 14 N s 15 -5.868603 1 C px
44 5.429501 2 C px 160 5.211823 6 C px
355 -4.803542 14 N py 46 -4.216598 2 C pz
298 4.075924 12 N pz 210 3.983736 9 N py
412 -3.991275 18 O s 354 -3.686014 14 N px
Vector 137 Occ=0.000000D+00 E= 3.125852D-01
MO Center= 9.5D-01, 4.9D-01, -6.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.378221 14 N s 266 -7.031771 11 N s
101 6.861520 4 C s 16 6.015844 1 C py
237 -4.315534 10 C s 269 3.739611 11 N pz
74 3.671540 3 C py 159 -3.550050 6 C s
267 3.376355 11 N px 209 -3.265767 9 N px
Vector 138 Occ=0.000000D+00 E= 3.142761D-01
MO Center= -2.0D-01, -1.1D-01, 5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.084850 9 N s 266 -16.246596 11 N s
16 -15.568149 1 C py 160 9.401917 6 C px
15 -8.417035 1 C px 296 -7.508124 12 N px
101 -6.885726 4 C s 161 6.814497 6 C py
45 6.754769 2 C py 43 6.413530 2 C s
Vector 139 Occ=0.000000D+00 E= 3.157000D-01
MO Center= -7.3D-01, 6.2D-01, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.820100 9 N s 295 10.443341 12 N s
237 -8.616499 10 C s 296 7.209218 12 N px
39 -6.067595 2 C s 160 -6.061490 6 C px
15 5.953708 1 C px 43 -5.837331 2 C s
44 -5.304549 2 C px 16 5.176819 1 C py
Vector 140 Occ=0.000000D+00 E= 3.177754D-01
MO Center= 2.8D-01, -3.7D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.527610 11 N s 208 -10.056690 9 N s
295 -9.220046 12 N s 101 -8.400712 4 C s
210 -7.746150 9 N py 16 -6.696098 1 C py
324 6.572502 13 O s 45 6.064051 2 C py
354 5.851881 14 N px 74 -5.453678 3 C py
Vector 141 Occ=0.000000D+00 E= 3.231134D-01
MO Center= 2.7D-01, 5.8D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.845295 11 N s 208 -21.073575 9 N s
211 -10.090511 9 N pz 17 9.109664 1 C pz
269 -9.097972 11 N pz 237 -6.752887 10 C s
44 -6.576626 2 C px 162 -6.509677 6 C pz
15 5.890468 1 C px 356 4.786260 14 N pz
Vector 142 Occ=0.000000D+00 E= 3.255486D-01
MO Center= 3.6D-01, 4.7D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.823092 11 N s 208 -13.349523 9 N s
161 -11.889912 6 C py 101 -11.061335 4 C s
211 -10.337089 9 N pz 268 -9.655171 11 N py
103 -7.585219 4 C py 15 -7.511946 1 C px
269 -6.043999 11 N pz 470 -5.940310 20 O s
Vector 143 Occ=0.000000D+00 E= 3.317066D-01
MO Center= 1.0D-01, 1.4D+00, 7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.435814 11 N s 237 -9.691061 10 C s
295 7.317925 12 N s 211 -5.238291 9 N pz
44 4.231833 2 C px 240 -4.211778 10 C pz
131 -4.181101 5 C px 160 4.097492 6 C px
208 -3.949651 9 N s 353 3.736660 14 N s
Vector 144 Occ=0.000000D+00 E= 3.361050D-01
MO Center= -5.1D-01, 1.3D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.545629 9 N py 237 -12.449138 10 C s
353 9.466075 14 N s 101 9.248134 4 C s
266 -8.492281 11 N s 45 8.068115 2 C py
160 -7.948639 6 C px 10 7.815676 1 C s
208 -7.404727 9 N s 73 -6.322008 3 C px
Vector 145 Occ=0.000000D+00 E= 3.405464D-01
MO Center= -5.2D-01, -8.5D-01, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.589779 3 C py 15 4.944110 1 C px
295 -4.739128 12 N s 162 -4.488375 6 C pz
17 4.265598 1 C pz 353 -4.274424 14 N s
160 -4.226875 6 C px 355 -4.093855 14 N py
441 4.080751 19 O s 45 -3.880849 2 C py
Vector 146 Occ=0.000000D+00 E= 3.474078D-01
MO Center= 8.3D-01, -2.3D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.554533 11 N s 101 -23.822913 4 C s
16 -21.001949 1 C py 160 15.554030 6 C px
211 -9.824840 9 N pz 14 -9.071485 1 C s
441 -8.524244 19 O s 208 -7.727849 9 N s
15 -7.468355 1 C px 43 7.379986 2 C s
Vector 147 Occ=0.000000D+00 E= 3.494502D-01
MO Center= -2.7D-01, -2.2D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 28.658610 1 C py 101 25.824298 4 C s
266 -23.298032 11 N s 237 -15.245156 10 C s
159 -10.364179 6 C s 44 9.753909 2 C px
353 7.846480 14 N s 132 7.729847 5 C py
15 -7.624041 1 C px 103 7.659394 4 C py
Vector 148 Occ=0.000000D+00 E= 3.555948D-01
MO Center= 7.7D-01, -2.9D-01, 9.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.773186 1 C py 160 -15.195030 6 C px
208 -9.861833 9 N s 101 8.767033 4 C s
43 -6.651294 2 C s 353 6.312836 14 N s
131 5.605236 5 C px 355 -5.600413 14 N py
103 5.421948 4 C py 159 -5.402173 6 C s
Vector 149 Occ=0.000000D+00 E= 3.606848D-01
MO Center= -1.0D+00, -8.7D-02, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.318727 2 C px 266 15.291003 11 N s
45 -12.138119 2 C py 16 11.300456 1 C py
15 -10.155696 1 C px 353 10.183950 14 N s
208 -9.129666 9 N s 159 -9.047023 6 C s
74 7.515596 3 C py 161 -6.318326 6 C py
Vector 150 Occ=0.000000D+00 E= 3.624935D-01
MO Center= 4.0D-01, 7.5D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 30.834301 11 N s 208 -19.322350 9 N s
211 -13.860156 9 N pz 101 -9.990338 4 C s
295 9.751424 12 N s 268 -9.107640 11 N py
45 -7.768778 2 C py 353 7.681784 14 N s
14 -7.201852 1 C s 160 -6.448213 6 C px
Vector 151 Occ=0.000000D+00 E= 3.683734D-01
MO Center= 2.4D-01, 2.0D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.101979 1 C py 101 14.211465 4 C s
237 -11.954433 10 C s 208 -11.101435 9 N s
160 -8.865573 6 C px 45 7.496363 2 C py
103 6.191351 4 C py 353 6.220588 14 N s
412 -5.573079 18 O s 355 -5.473544 14 N py
Vector 152 Occ=0.000000D+00 E= 3.715652D-01
MO Center= -2.4D-01, 3.9D-01, 4.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.204079 4 C py 266 -13.056328 11 N s
297 -11.914290 12 N py 16 11.479037 1 C py
161 10.366100 6 C py 295 -9.928636 12 N s
538 9.948832 23 O s 101 7.937644 4 C s
45 6.366287 2 C py 74 -6.160398 3 C py
Vector 153 Occ=0.000000D+00 E= 3.788023D-01
MO Center= -2.4D-01, -5.2D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.416572 1 C py 103 12.917137 4 C py
101 12.291776 4 C s 295 -12.202360 12 N s
45 11.862477 2 C py 208 -11.467793 9 N s
353 -6.625235 14 N s 355 -6.643681 14 N py
74 -6.572331 3 C py 441 6.476940 19 O s
Vector 154 Occ=0.000000D+00 E= 3.830239D-01
MO Center= 1.3D-01, 8.3D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 35.684278 1 C py 101 35.683699 4 C s
266 -30.505530 11 N s 208 -24.988224 9 N s
237 -13.233866 10 C s 103 12.143912 4 C py
14 11.967637 1 C s 72 11.747865 3 C s
44 11.466008 2 C px 45 10.582080 2 C py
Vector 155 Occ=0.000000D+00 E= 3.895093D-01
MO Center= 5.9D-02, 7.4D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 45.925171 11 N s 101 -35.487225 4 C s
16 -31.098886 1 C py 208 -17.004227 9 N s
211 -17.018181 9 N pz 237 16.603972 10 C s
132 -14.100873 5 C py 44 -12.704284 2 C px
74 -12.049674 3 C py 14 -11.935888 1 C s
Vector 156 Occ=0.000000D+00 E= 3.949144D-01
MO Center= -6.5D-01, 1.3D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.511878 12 N s 16 23.665081 1 C py
101 20.621048 4 C s 160 -19.982764 6 C px
208 -13.498497 9 N s 353 12.652331 14 N s
15 12.333837 1 C px 43 -12.291850 2 C s
567 -11.046742 24 O s 132 9.143671 5 C py
Vector 157 Occ=0.000000D+00 E= 4.000130D-01
MO Center= 3.2D-01, 5.1D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.624824 1 C py 208 -23.559309 9 N s
101 14.542577 4 C s 353 -13.842071 14 N s
160 -10.240371 6 C px 470 -9.763845 20 O s
17 9.302653 1 C pz 15 8.655011 1 C px
132 7.808648 5 C py 266 7.793130 11 N s
Vector 158 Occ=0.000000D+00 E= 4.117904D-01
MO Center= 7.9D-01, 7.7D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.489693 9 N s 353 -26.744327 14 N s
16 -15.942925 1 C py 295 13.746866 12 N s
266 -13.516960 11 N s 160 13.403948 6 C px
441 11.221586 19 O s 101 -10.209803 4 C s
267 10.066153 11 N px 412 9.120794 18 O s
Vector 159 Occ=0.000000D+00 E= 4.137441D-01
MO Center= -8.0D-01, 7.0D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 20.790256 12 N s 44 19.569612 2 C px
15 -15.506453 1 C px 237 12.709716 10 C s
296 -11.841660 12 N px 160 10.646379 6 C px
45 -10.550220 2 C py 567 -10.347975 24 O s
266 9.583383 11 N s 470 -8.855254 20 O s
Vector 160 Occ=0.000000D+00 E= 4.178284D-01
MO Center= 7.6D-01, 2.0D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 26.670674 14 N s 208 21.325144 9 N s
16 -13.947567 1 C py 237 11.249704 10 C s
266 -11.270823 11 N s 295 10.831633 12 N s
412 -10.411574 18 O s 101 -9.682608 4 C s
441 -8.861131 19 O s 269 8.690738 11 N pz
Vector 161 Occ=0.000000D+00 E= 4.276158D-01
MO Center= -4.4D-01, 2.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.433971 11 N s 101 -15.838294 4 C s
16 -14.811836 1 C py 211 -13.615309 9 N pz
295 12.949577 12 N s 160 12.675438 6 C px
567 -9.722311 24 O s 210 9.566569 9 N py
17 9.303145 1 C pz 353 -9.197835 14 N s
Vector 162 Occ=0.000000D+00 E= 4.376348D-01
MO Center= -4.6D-01, -2.5D-02, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.886622 11 N s 160 -11.729504 6 C px
15 9.555407 1 C px 44 -8.353594 2 C px
237 -7.351467 10 C s 162 6.658657 6 C pz
17 -6.449986 1 C pz 208 -6.363883 9 N s
68 5.541336 3 C s 353 5.457044 14 N s
Vector 163 Occ=0.000000D+00 E= 4.445529D-01
MO Center= -1.1D-02, -1.4D-01, -2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.297001 1 C py 101 13.212160 4 C s
470 -11.148230 20 O s 160 -10.455697 6 C px
266 -8.140806 11 N s 74 8.056479 3 C py
15 7.899254 1 C px 499 7.703517 21 O s
39 -6.889351 2 C s 155 -6.714321 6 C s
Vector 164 Occ=0.000000D+00 E= 4.490054D-01
MO Center= -2.1D-02, -1.1D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.208102 11 N s 101 -15.950406 4 C s
470 -14.576393 20 O s 44 -13.295726 2 C px
74 -10.642513 3 C py 16 -10.167281 1 C py
46 8.261842 2 C pz 132 -8.130266 5 C py
17 -7.924429 1 C pz 160 -7.003928 6 C px
Vector 165 Occ=0.000000D+00 E= 4.579599D-01
MO Center= 3.4D-03, -4.9D-01, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.121676 1 C py 101 13.034916 4 C s
208 -11.830383 9 N s 441 11.100810 19 O s
355 -5.977065 14 N py 210 5.682504 9 N py
324 -5.577185 13 O s 412 -5.182081 18 O s
39 4.706426 2 C s 72 4.663357 3 C s
Vector 166 Occ=0.000000D+00 E= 4.664565D-01
MO Center= -3.9D-01, -5.8D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.283557 12 N s 266 12.115296 11 N s
538 -12.135622 23 O s 237 -9.560926 10 C s
353 8.663925 14 N s 441 -8.590132 19 O s
44 8.423231 2 C px 68 -8.238682 3 C s
499 -7.745658 21 O s 412 7.164280 18 O s
Vector 167 Occ=0.000000D+00 E= 4.674441D-01
MO Center= -8.2D-01, -1.4D-01, 4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.008539 9 N s 538 -11.558992 23 O s
567 9.907311 24 O s 266 -9.646909 11 N s
499 8.608473 21 O s 268 -7.814062 11 N py
160 7.698722 6 C px 297 6.637019 12 N py
298 6.595553 12 N pz 269 6.356579 11 N pz
Vector 168 Occ=0.000000D+00 E= 4.762579D-01
MO Center= 2.0D-01, 3.2D-01, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 13.166357 14 N s 295 -13.035217 12 N s
210 12.935605 9 N py 441 -12.589695 19 O s
538 11.952448 23 O s 266 -10.363127 11 N s
160 -9.600474 6 C px 211 -6.586768 9 N pz
101 6.340657 4 C s 126 -6.345853 5 C s
Vector 169 Occ=0.000000D+00 E= 4.786422D-01
MO Center= 7.8D-02, -1.7D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 13.189466 19 O s 266 12.227048 11 N s
412 -11.479076 18 O s 470 -9.526731 20 O s
208 -9.271850 9 N s 268 -9.267201 11 N py
567 -9.185017 24 O s 295 8.729309 12 N s
68 -8.545839 3 C s 44 7.830129 2 C px
Vector 170 Occ=0.000000D+00 E= 4.830326D-01
MO Center= -1.5D-01, -5.9D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.813234 11 N s 567 14.108460 24 O s
160 -12.970372 6 C px 412 -12.630405 18 O s
101 -12.343994 4 C s 353 12.091883 14 N s
538 -11.731192 23 O s 44 -11.372365 2 C px
15 10.867285 1 C px 296 10.443626 12 N px
Vector 171 Occ=0.000000D+00 E= 4.952841D-01
MO Center= -6.3D-01, 1.5D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.572665 11 N s 16 -21.329764 1 C py
101 -19.772463 4 C s 499 -15.140874 21 O s
567 -11.377195 24 O s 268 10.900777 11 N py
538 10.128919 23 O s 470 9.566290 20 O s
210 -8.677286 9 N py 237 8.484090 10 C s
Vector 172 Occ=0.000000D+00 E= 5.006952D-01
MO Center= -1.4D-01, 7.2D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 13.328777 21 O s 16 10.277621 1 C py
470 -10.194220 20 O s 567 -10.135949 24 O s
101 9.811136 4 C s 266 -9.352506 11 N s
237 -8.842074 10 C s 10 -7.036685 1 C s
538 6.703274 23 O s 44 5.927403 2 C px
center of mass
--------------
x = -0.06817102 y = -0.02935507 z = 0.03332542
moments of inertia (a.u.)
------------------
4080.507290432510 -144.586968732695 584.990635809658
-144.586968732695 3681.626806902517 -533.582594833912
584.990635809658 -533.582594833912 6137.538212714510
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.182541 5.157020 5.157020 -10.496582
1 0 1 0 -2.195863 1.668979 1.668979 -5.533821
1 0 0 1 -1.577236 -0.471520 -0.471520 -0.634196
2 2 0 0 -88.879182 -771.955153 -771.955153 1455.031125
2 1 1 0 -5.018900 -35.083362 -35.083362 65.147824
2 1 0 1 0.984694 147.439630 147.439630 -293.894567
2 0 2 0 -67.700779 -900.200635 -900.200635 1732.700491
2 0 1 1 -3.746046 -129.877837 -129.877837 256.009628
2 0 0 2 -79.451116 -249.642342 -249.642342 419.833569
Line search:
step= 1.00 grad=-9.0D-07 hess= 1.0D-06 energy= -1015.931799 mode=accept
new step= 1.00 predicted energy= -1015.931799
--------
Step 43
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07091024 0.06561142 -0.17735160
2 C 6.0000 -1.27341555 -0.59251389 0.12481438
3 C 6.0000 -1.41591227 -1.96544110 0.05537594
4 C 6.0000 -0.32071016 -2.75316129 -0.28552649
5 C 6.0000 0.89221495 -2.14613584 -0.59159981
6 C 6.0000 0.98520789 -0.76599264 -0.55973106
7 H 1.0000 -2.36843339 -2.42108297 0.27458279
8 H 1.0000 1.76530093 -2.72505879 -0.85678255
9 N 7.0000 0.09373600 1.46793887 -0.10721093
10 C 6.0000 -0.39703928 2.39231718 -1.12293565
11 N 7.0000 0.46309309 1.99118971 1.12079641
12 N 7.0000 -2.48087804 0.16328547 0.53798640
13 O 8.0000 -0.50477352 -4.09388320 -0.30884614
14 N 7.0000 2.28847850 -0.19430360 -0.96421603
15 H 1.0000 -1.33027122 2.86062550 -0.81283877
16 H 1.0000 -0.54573659 1.81838105 -2.03265482
17 H 1.0000 0.35045039 3.15814078 -1.30831463
18 O 8.0000 3.28828329 -0.78675513 -0.58775735
19 O 8.0000 2.27212473 0.79925092 -1.67392054
20 O 8.0000 0.80319213 1.18695213 1.98008990
21 O 8.0000 0.43977922 3.20566429 1.22105662
22 H 1.0000 0.31246877 -4.54968204 -0.53518547
23 O 8.0000 -2.32333610 1.20888415 1.14616180
24 O 8.0000 -3.56101355 -0.32943464 0.24394397
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3648966675
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.4965822423 -5.5338205196 -0.6341963133
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931799365473
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.134001 0.123988 -0.335146 -0.000007 -0.000018 0.000020
2 C -2.406406 -1.119689 0.235865 -0.000043 0.000002 0.000024
3 C -2.675686 -3.714145 0.104645 0.000000 0.000004 -0.000059
4 C -0.606054 -5.202720 -0.539567 0.000032 -0.000028 0.000055
5 C 1.686042 -4.055609 -1.117962 0.000003 -0.000034 -0.000001
6 C 1.861773 -1.447516 -1.057738 -0.000021 0.000015 0.000007
7 H -4.475690 -4.575183 0.518886 -0.000018 -0.000011 -0.000003
8 H 3.335935 -5.149614 -1.619084 0.000004 0.000002 -0.000031
9 N 0.177135 2.774002 -0.202599 -0.000046 0.000007 0.000028
10 C -0.750295 4.520824 -2.122041 -0.000040 0.000018 0.000005
11 N 0.875119 3.762803 2.117998 0.000008 0.000058 -0.000028
12 N -4.688180 0.308565 1.016647 0.000234 0.000294 0.000111
13 O -0.953884 -7.736317 -0.583635 0.000025 0.000003 0.000023
14 N 4.324597 -0.367181 -1.822104 -0.000026 0.000070 -0.000041
15 H -2.513848 5.405798 -1.536043 0.000018 -0.000007 0.000001
16 H -1.031293 3.436242 -3.841161 0.000017 0.000000 0.000006
17 H 0.662255 5.968021 -2.472356 -0.000002 -0.000013 0.000000
18 O 6.213954 -1.486752 -1.110700 0.000080 -0.000043 0.000035
19 O 4.293693 1.510365 -3.163251 -0.000009 -0.000005 0.000000
20 O 1.517813 2.243014 3.741827 -0.000001 -0.000007 0.000000
21 O 0.831062 6.057827 2.307462 -0.000005 -0.000042 -0.000011
22 H 0.590480 -8.597652 -1.011354 -0.000018 0.000016 -0.000016
23 O -4.390469 2.284460 2.165932 -0.000010 -0.000200 -0.000092
24 O -6.729340 -0.622541 0.460987 -0.000175 -0.000081 -0.000035
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 55.57 |
----------------------------------------
| WALL | 0.03 | 64.52 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 43 -1015.93179937 9.9D-08 0.00022 0.00003 0.00095 0.00380 12673.5
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40373 -0.00002
2 Stretch 1 6 1.39756 0.00002
3 Stretch 1 9 1.41370 0.00001
4 Stretch 2 3 1.38205 0.00002
5 Stretch 2 12 1.48321 -0.00004
6 Stretch 3 4 1.39147 0.00003
7 Stretch 3 7 1.07840 0.00002
8 Stretch 4 5 1.39045 0.00001
9 Stretch 4 13 1.35350 -0.00002
10 Stretch 5 6 1.38364 0.00003
11 Stretch 5 8 1.08063 0.00001
12 Stretch 6 14 1.47951 0.00005
13 Stretch 9 10 1.45843 -0.00001
14 Stretch 9 11 1.38500 -0.00003
15 Stretch 10 15 1.08922 -0.00002
16 Stretch 10 16 1.08586 -0.00001
17 Stretch 10 17 1.08609 -0.00001
18 Stretch 11 20 1.22509 0.00001
19 Stretch 11 21 1.21883 -0.00004
20 Stretch 12 23 1.21982 -0.00022
21 Stretch 12 24 1.22308 0.00019
22 Stretch 13 22 0.96274 -0.00002
23 Stretch 14 18 1.22161 0.00010
24 Stretch 14 19 1.22111 -0.00001
25 Bend 1 2 3 122.90564 0.00001
26 Bend 1 2 12 121.22806 -0.00004
27 Bend 1 6 5 123.30190 -0.00001
28 Bend 1 6 14 120.70020 0.00000
29 Bend 1 9 10 123.70869 0.00000
30 Bend 1 9 11 116.73149 0.00002
31 Bend 2 1 6 115.29496 0.00002
32 Bend 2 1 9 123.65279 -0.00002
33 Bend 2 3 4 119.57271 0.00000
34 Bend 2 3 7 120.03859 0.00000
35 Bend 2 12 23 118.06902 -0.00002
36 Bend 2 12 24 116.53158 0.00001
37 Bend 3 2 12 115.86592 0.00004
38 Bend 3 4 5 119.56292 0.00000
39 Bend 3 4 13 117.25478 0.00000
40 Bend 4 3 7 120.38563 0.00000
41 Bend 4 5 6 119.27638 -0.00001
42 Bend 4 5 8 121.66335 0.00001
43 Bend 4 13 22 110.95178 0.00000
44 Bend 5 4 13 123.18079 0.00000
45 Bend 5 6 14 115.99763 0.00000
46 Bend 6 1 9 121.05215 0.00001
47 Bend 6 5 8 119.06008 0.00000
48 Bend 6 14 18 116.69838 0.00000
49 Bend 6 14 19 117.48366 -0.00001
50 Bend 9 10 15 111.25682 0.00000
51 Bend 9 10 16 107.13052 -0.00001
52 Bend 9 10 17 109.52333 -0.00001
53 Bend 9 11 20 116.61071 0.00000
54 Bend 9 11 21 116.37751 0.00000
55 Bend 10 9 11 117.89108 -0.00001
56 Bend 15 10 16 110.39173 0.00001
57 Bend 15 10 17 109.57891 0.00000
58 Bend 16 10 17 108.90152 0.00000
59 Bend 18 14 19 125.77956 0.00000
60 Bend 20 11 21 126.99449 0.00001
61 Bend 23 12 24 125.39661 0.00001
62 Torsion 1 2 3 4 2.12952 0.00001
63 Torsion 1 2 3 7 -178.50478 0.00000
64 Torsion 1 2 12 23 -30.64780 -0.00001
65 Torsion 1 2 12 24 149.92669 0.00001
66 Torsion 1 6 5 4 2.81146 0.00000
67 Torsion 1 6 5 8 -177.34723 -0.00001
68 Torsion 1 6 14 18 140.57230 0.00000
69 Torsion 1 6 14 19 -41.54965 0.00000
70 Torsion 1 9 10 15 100.37550 0.00000
71 Torsion 1 9 10 16 -20.36386 0.00000
72 Torsion 1 9 10 17 -138.32991 0.00001
73 Torsion 1 9 11 20 10.34364 0.00000
74 Torsion 1 9 11 21 -171.06181 0.00000
75 Torsion 2 1 6 5 -2.60943 0.00000
76 Torsion 2 1 6 14 177.19052 0.00000
77 Torsion 2 1 9 10 -77.59654 0.00000
78 Torsion 2 1 9 11 87.33690 0.00001
79 Torsion 2 3 4 5 -1.95146 -0.00001
80 Torsion 2 3 4 13 178.48156 0.00000
81 Torsion 3 2 1 6 0.10546 0.00000
82 Torsion 3 2 1 9 -179.77360 -0.00001
83 Torsion 3 2 12 23 149.56882 -0.00001
84 Torsion 3 2 12 24 -29.85668 0.00000
85 Torsion 3 4 5 6 -0.41563 0.00001
86 Torsion 3 4 5 8 179.74735 0.00001
87 Torsion 3 4 13 22 -178.72140 -0.00001
88 Torsion 4 3 2 12 -178.09111 0.00001
89 Torsion 4 5 6 14 -176.99716 0.00000
90 Torsion 5 4 3 7 178.68508 -0.00001
91 Torsion 5 4 13 22 1.72862 -0.00001
92 Torsion 5 6 1 9 177.27306 0.00000
93 Torsion 5 6 14 18 -39.61372 0.00000
94 Torsion 5 6 14 19 138.26433 0.00000
95 Torsion 6 1 2 12 -179.66237 0.00000
96 Torsion 6 1 9 10 102.53110 0.00000
97 Torsion 6 1 9 11 -92.53546 0.00000
98 Torsion 6 5 4 13 179.12443 0.00000
99 Torsion 7 3 2 12 1.27459 0.00000
100 Torsion 7 3 4 13 -0.88190 0.00000
101 Torsion 8 5 4 13 -0.71260 0.00000
102 Torsion 8 5 6 14 2.84415 -0.00001
103 Torsion 9 1 2 12 0.45857 -0.00001
104 Torsion 9 1 6 14 -2.92699 0.00000
105 Torsion 10 9 11 20 176.18209 0.00000
106 Torsion 10 9 11 21 -5.22336 0.00000
107 Torsion 11 9 10 15 -64.39584 0.00000
108 Torsion 11 9 10 16 174.86481 -0.00001
109 Torsion 11 9 10 17 56.89875 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.29658E-07
Largest S eigenvalue : 6.11506E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.30D-07 5.19D-07 5.38D-07 2.08D-06 4.09D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 12177.0
Time prior to 1st pass: 12177.0
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317007584 -2.44D+03 1.02D-04 6.48D-04 12202.2
d= 0,ls=0.0,diis 2 -1015.9318000831 -9.93D-05 1.38D-05 1.27D-05 12223.9
d= 0,ls=0.0,diis 3 -1015.9317990661 1.02D-06 8.30D-06 3.07D-05 12245.5
d= 0,ls=0.0,diis 4 -1015.9318013566 -2.29D-06 3.71D-06 6.91D-06 12267.1
d= 0,ls=0.0,diis 5 -1015.9318019699 -6.13D-07 1.13D-06 4.99D-07 12288.7
Total DFT energy = -1015.931801969883
One electron energy = -4216.848390247560
Coulomb energy = 1904.445467487823
Exchange-Corr. energy = -127.865485015726
Nuclear repulsion energy = 1424.336605805580
Numeric. integr. density = 132.000038827291
Total iterative time = 111.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023563D+01
MO Center= -3.9D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565247 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274023D+00
MO Center= 2.2D+00, -5.4D-02, -9.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.377415 14 N s 404 0.256873 18 O s
433 0.258121 19 O s 349 0.169111 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273133D+00
MO Center= -2.4D+00, 3.0D-01, 5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.376868 12 N s 530 0.258824 23 O s
559 0.254620 24 O s 291 0.162593 12 N s
534 0.153279 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262537D+00
MO Center= 4.6D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.399926 11 N s 491 0.250552 21 O s
462 0.239575 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130049D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505047 13 O s 320 0.349237 13 O s
312 -0.171465 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101663D+00
MO Center= 2.5D+00, -7.0D-02, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.355063 18 O s 433 -0.354616 19 O s
408 0.243621 18 O s 437 -0.243193 19 O s
347 -0.154858 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100268D+00
MO Center= -2.7D+00, 3.2D-01, 6.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.355041 24 O s 530 -0.351969 23 O s
534 -0.249548 23 O s 563 0.247803 24 O s
289 -0.151620 12 N py
Vector 25 Occ=2.000000D+00 E=-1.081060D+00
MO Center= 5.5D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350614 21 O s 462 -0.347540 20 O s
466 -0.256395 20 O s 495 0.253534 21 O s
260 0.203066 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015368D+00
MO Center= 9.8D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401988 9 N s 204 0.240777 9 N s
6 0.180082 1 C s
Vector 27 Occ=2.000000D+00 E=-9.413626D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221251 6 C s 35 0.213127 2 C s
122 0.185110 5 C s 64 0.179587 3 C s
200 -0.156971 9 N s
Vector 28 Occ=2.000000D+00 E=-8.767796D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262825 2 C s 151 -0.255644 6 C s
64 0.164869 3 C s 353 0.165574 14 N s
295 -0.163114 12 N s 122 -0.156121 5 C s
Vector 29 Occ=2.000000D+00 E=-8.347678D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.279063 4 C s 6 -0.179538 1 C s
122 0.172544 5 C s 64 0.169757 3 C s
Vector 30 Occ=2.000000D+00 E=-7.732514D-01
MO Center= -5.7D-03, 8.5D-01, -2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.192135 1 C s 258 -0.188759 11 N s
229 0.167217 10 C s
Vector 31 Occ=2.000000D+00 E=-7.699549D-01
MO Center= -2.3D-01, 1.2D+00, -5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.327212 10 C s 6 -0.173070 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563172D-01
MO Center= 5.1D-02, -1.5D+00, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.279922 5 C s 64 -0.261702 3 C s
345 -0.162190 14 N s
Vector 33 Occ=2.000000D+00 E=-6.987972D-01
MO Center= -4.5D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217726 4 C s 318 0.157804 13 O py
Vector 34 Occ=2.000000D+00 E=-6.489008D-01
MO Center= -2.3D-01, -5.9D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.144337 1 C py 287 -0.143602 12 N s
151 -0.137648 6 C s
Vector 35 Occ=2.000000D+00 E=-6.390789D-01
MO Center= 1.9D-01, -2.8D-01, -3.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218722 14 N s 408 -0.170514 18 O s
404 -0.166312 18 O s 437 -0.164980 19 O s
433 -0.160343 19 O s
Vector 36 Occ=2.000000D+00 E=-6.189484D-01
MO Center= 7.1D-02, -9.5D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154039 19 O s
Vector 37 Occ=2.000000D+00 E=-5.973148D-01
MO Center= -2.9D-01, -3.7D-01, -9.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.204485 9 N s 534 -0.173586 23 O s
266 -0.154645 11 N s 530 -0.151033 23 O s
Vector 38 Occ=2.000000D+00 E=-5.868230D-01
MO Center= 5.1D-01, 1.4D+00, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.320129 9 N s 466 -0.258409 20 O s
462 -0.237551 20 O s 258 0.233535 11 N s
495 -0.228924 21 O s 266 -0.206506 11 N s
491 -0.205467 21 O s 262 0.154289 11 N s
261 0.150959 11 N pz
Vector 39 Occ=2.000000D+00 E=-5.800155D-01
MO Center= 2.8D-02, -5.7D-03, -4.4D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.181013 9 N s 353 0.164546 14 N s
290 0.154426 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.734478D-01
MO Center= -7.8D-01, -2.9D-01, 4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.208728 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.670244D-01
MO Center= 7.6D-02, 1.3D+00, 7.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271890 11 N px 255 0.179301 11 N px
263 0.165990 11 N px
Vector 42 Occ=2.000000D+00 E=-5.633963D-01
MO Center= 1.7D+00, -1.4D-01, -7.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.240648 14 N pz 435 0.170327 19 O py
408 -0.166842 18 O s 437 0.166613 19 O s
344 0.158383 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583957D-01
MO Center= -1.8D+00, -7.0D-01, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238087 24 O s 559 0.201009 24 O s
288 0.182459 12 N px 560 -0.169768 24 O px
Vector 44 Occ=2.000000D+00 E=-5.544637D-01
MO Center= -5.4D-02, 1.6D+00, 3.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178241 21 O s 260 -0.150610 11 N py
Vector 45 Occ=2.000000D+00 E=-5.490841D-01
MO Center= 9.8D-01, -8.1D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.203101 14 N py 437 -0.186894 19 O s
408 0.163340 18 O s
Vector 46 Occ=2.000000D+00 E=-5.310041D-01
MO Center= 5.5D-02, -3.5D-01, 7.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.165039 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159326D-01
MO Center= -2.6D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.168493 20 O s 495 -0.165117 21 O s
260 0.156508 11 N py
Vector 48 Occ=2.000000D+00 E=-4.869313D-01
MO Center= -5.7D-01, -4.2D-01, -1.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.154494 3 C py
Vector 49 Occ=2.000000D+00 E=-4.803302D-01
MO Center= -3.2D-01, -2.4D+00, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.229167 13 O pz 101 -0.212232 4 C s
16 -0.205357 1 C py 96 0.198834 4 C pz
323 0.199338 13 O pz 266 0.188852 11 N s
315 0.156117 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720848D-01
MO Center= -7.8D-02, -9.0D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.136510 3 C px 230 0.137036 10 C px
186 0.128853 8 H s
Vector 51 Occ=2.000000D+00 E=-4.574716D-01
MO Center= -3.7D-01, 1.1D+00, -7.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.193183 10 C px 370 -0.169677 15 H s
Vector 52 Occ=2.000000D+00 E=-4.437002D-01
MO Center= -2.0D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222530 10 C py 380 -0.203940 16 H s
390 0.172955 17 H s 266 0.169999 11 N s
227 0.159433 10 C py 235 0.151368 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360260D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.254850 13 O px 320 -0.221275 13 O s
321 0.200061 13 O px 313 0.178585 13 O px
94 -0.169325 4 C px 98 -0.161594 4 C px
Vector 54 Occ=2.000000D+00 E=-4.145986D-01
MO Center= -1.8D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.265155 11 N s 319 -0.223821 13 O pz
101 -0.211892 4 C s 323 -0.199354 13 O pz
16 -0.192503 1 C py 9 0.159240 1 C pz
154 0.155900 6 C pz 315 -0.152839 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.610566D-01
MO Center= 3.9D-02, -6.1D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.195790 18 O py 410 0.177679 18 O py
561 0.174573 24 O py 565 0.159449 24 O py
405 0.150248 18 O px
Vector 56 Occ=2.000000D+00 E=-3.569320D-01
MO Center= 2.2D+00, 1.7D-01, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.330843 1 C py 101 0.251655 4 C s
436 0.242371 19 O pz 160 -0.225485 6 C px
440 0.224583 19 O pz 407 -0.221814 18 O pz
411 -0.197477 18 O pz 432 0.167167 19 O pz
155 -0.164122 6 C s 435 0.157419 19 O py
Vector 57 Occ=2.000000D+00 E=-3.554565D-01
MO Center= -1.9D+00, 5.2D-01, 4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.226146 23 O pz 531 -0.212875 23 O px
537 0.210201 23 O pz 535 -0.200160 23 O px
529 0.156783 23 O pz
Vector 58 Occ=2.000000D+00 E=-3.526230D-01
MO Center= -1.4D+00, 3.8D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.226202 12 N s 562 0.214220 24 O pz
44 0.201711 2 C px 566 0.197437 24 O pz
16 0.187847 1 C py 45 -0.174723 2 C py
434 0.175363 19 O px 533 -0.164093 23 O pz
438 0.162597 19 O px
Vector 59 Occ=2.000000D+00 E=-3.500506D-01
MO Center= 9.3D-01, 2.3D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.230150 19 O px 438 0.214786 19 O px
160 -0.173714 6 C px 430 0.161202 19 O px
407 -0.152685 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.448189D-01
MO Center= 4.5D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.407627 9 N s 494 0.283673 21 O pz
498 0.257926 21 O pz 16 -0.219815 1 C py
465 0.212820 20 O pz 490 0.198903 21 O pz
469 0.183914 20 O pz 101 -0.182328 4 C s
461 0.152597 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361155D-01
MO Center= -5.2D-01, -2.0D-02, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.222818 24 O py 565 0.201105 24 O py
531 0.183658 23 O px 535 0.172217 23 O px
406 -0.169044 18 O py 557 0.155110 24 O py
410 -0.150207 18 O py
Vector 62 Occ=2.000000D+00 E=-3.280727D-01
MO Center= 3.6D-01, 2.0D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.286492 20 O px 492 -0.285116 21 O px
467 0.260181 20 O px 496 -0.258082 21 O px
459 0.197185 20 O px 488 -0.196193 21 O px
101 -0.162461 4 C s 208 0.152218 9 N s
Vector 63 Occ=2.000000D+00 E=-3.203149D-01
MO Center= 1.4D-01, -6.8D-01, -2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.164770 5 C pz 434 -0.157274 19 O px
266 0.155139 11 N s 38 -0.153886 2 C pz
438 -0.151297 19 O px
Vector 64 Occ=2.000000D+00 E=-3.180724D-01
MO Center= 3.0D-01, 7.9D-01, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.239810 20 O py 266 -0.214414 11 N s
468 0.213363 20 O py 494 -0.209177 21 O pz
10 0.201654 1 C s 498 -0.196730 21 O pz
460 0.168389 20 O py 208 0.164237 9 N s
469 0.163390 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.975780D-01
MO Center= 9.3D-02, 1.3D+00, 2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.318687 9 N px 205 0.311856 9 N px
197 0.214685 9 N px 11 -0.166126 1 C px
Vector 66 Occ=2.000000D+00 E=-2.921233D-01
MO Center= 1.8D-02, -4.5D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.179677 1 C pz 319 0.172239 13 O pz
494 -0.169637 21 O pz 323 0.165223 13 O pz
498 -0.162283 21 O pz 464 0.154719 20 O py
13 0.151176 1 C pz
Vector 67 Occ=0.000000D+00 E=-1.328107D-01
MO Center= -9.0D-01, -5.1D-01, 4.6D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.299027 1 C py 101 0.223269 4 C s
294 -0.221250 12 N pz 290 -0.196143 12 N pz
129 -0.192096 5 C pz 266 -0.190003 11 N s
71 0.181761 3 C pz 537 0.178365 23 O pz
566 0.172436 24 O pz 133 -0.169319 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.250359D-01
MO Center= 7.7D-01, -1.1D-01, -4.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.241329 14 N pz 13 -0.223222 1 C pz
348 0.209718 14 N pz 16 -0.204253 1 C py
411 -0.187949 18 O pz 101 -0.186643 4 C s
440 -0.175184 19 O pz 351 0.170652 14 N py
210 -0.168258 9 N py 407 -0.165664 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.555753D-02
MO Center= 4.8D-01, 1.6D+00, 9.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.457123 14 N s 263 0.409127 11 N px
259 0.345624 11 N px 160 -0.265605 6 C px
496 -0.249676 21 O px 295 -0.245854 12 N s
467 -0.243004 20 O px 255 0.231440 11 N px
492 -0.212911 21 O px 392 -0.207128 17 H s
Vector 70 Occ=0.000000D+00 E=-6.176190D-02
MO Center= 2.6D-01, -7.8D-01, -2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.368929 1 C py 17 -0.355648 1 C pz
100 -0.337465 4 C pz 162 0.296001 6 C pz
208 -0.286198 9 N s 266 0.274530 11 N s
160 -0.256351 6 C px 158 0.238192 6 C pz
13 -0.235439 1 C pz 96 -0.235229 4 C pz
Vector 71 Occ=0.000000D+00 E=-5.512231D-02
MO Center= -6.2D-01, -8.2D-01, -9.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.480596 6 C pz 133 -0.468625 5 C pz
42 -0.343211 2 C pz 46 -0.305653 2 C pz
353 0.304405 14 N s 129 -0.269060 5 C pz
158 0.250330 6 C pz 38 -0.224697 2 C pz
294 0.222315 12 N pz 75 0.196975 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.073618D-02
MO Center= 9.1D-01, -4.6D+00, -7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.228714 8 H s 518 1.071992 22 H s
131 -0.885496 5 C px 101 -0.672206 4 C s
517 0.626880 22 H s 160 0.553496 6 C px
103 0.513834 4 C py 295 -0.509444 12 N s
44 -0.448856 2 C px 97 -0.421057 4 C s
Vector 73 Occ=0.000000D+00 E=-1.193740D-02
MO Center= -8.8D-01, 5.1D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.155119 10 C s 382 -2.137078 16 H s
178 -1.268640 7 H s 208 -1.256303 9 N s
233 1.081483 10 C s 73 -0.979962 3 C px
160 -0.845916 6 C px 353 0.832696 14 N s
44 0.796207 2 C px 392 -0.747440 17 H s
Vector 74 Occ=0.000000D+00 E= 2.310527D-03
MO Center= 6.6D-01, -2.1D+00, -8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.607149 8 H s 131 -2.866330 5 C px
178 -2.568434 7 H s 73 -2.528267 3 C px
16 -2.315942 1 C py 101 -1.907207 4 C s
15 -1.707988 1 C px 208 1.575996 9 N s
237 -1.554423 10 C s 160 1.522764 6 C px
Vector 75 Occ=0.000000D+00 E= 6.167545D-03
MO Center= -2.3D+00, -1.9D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.990739 7 H s 73 2.766248 3 C px
72 -1.510392 3 C s 44 -1.384436 2 C px
15 1.376995 1 C px 101 -1.168448 4 C s
382 -1.145290 16 H s 353 1.054855 14 N s
131 1.014703 5 C px 74 0.981676 3 C py
Vector 76 Occ=0.000000D+00 E= 1.104832D-02
MO Center= 2.2D-01, 4.4D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.786133 10 C s 188 3.220222 8 H s
160 2.735187 6 C px 131 -2.631177 5 C px
353 -1.848970 14 N s 372 -1.527858 15 H s
392 -1.448830 17 H s 295 -1.387348 12 N s
103 -1.344411 4 C py 518 -1.330885 22 H s
Vector 77 Occ=0.000000D+00 E= 2.729176D-02
MO Center= 2.8D-01, 7.5D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.074669 16 H s 295 2.344291 12 N s
208 -2.101946 9 N s 17 2.069082 1 C pz
392 -1.872781 17 H s 46 -1.509108 2 C pz
160 -1.470576 6 C px 211 -1.389886 9 N pz
269 -1.340452 11 N pz 372 -1.188545 15 H s
Vector 78 Occ=0.000000D+00 E= 3.316276D-02
MO Center= -3.5D-01, 6.1D-01, -8.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.914356 2 C px 160 2.842468 6 C px
295 2.796708 12 N s 392 2.516177 17 H s
372 -1.992359 15 H s 353 -1.955724 14 N s
45 -1.886458 2 C py 178 1.571661 7 H s
188 -1.547558 8 H s 103 -1.018144 4 C py
Vector 79 Occ=0.000000D+00 E= 3.790896D-02
MO Center= -6.0D-01, -1.7D-01, -6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.291242 15 H s 16 1.900619 1 C py
162 1.810840 6 C pz 382 -1.596616 16 H s
101 1.561106 4 C s 133 -1.536887 5 C pz
295 -1.291070 12 N s 208 -1.168075 9 N s
46 1.140570 2 C pz 45 1.040509 2 C py
Vector 80 Occ=0.000000D+00 E= 5.024312D-02
MO Center= -4.0D-01, 3.9D-02, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.454045 10 C s 103 3.676690 4 C py
44 -3.272403 2 C px 101 -3.131323 4 C s
132 -2.945887 5 C py 16 -2.862278 1 C py
188 -2.272797 8 H s 15 2.218908 1 C px
518 2.048372 22 H s 372 -1.972723 15 H s
Vector 81 Occ=0.000000D+00 E= 5.604697D-02
MO Center= 3.6D-01, -2.4D+00, -9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.554497 6 C px 15 -2.789131 1 C px
132 2.598303 5 C py 518 2.456855 22 H s
103 2.427063 4 C py 372 2.328841 15 H s
44 2.236140 2 C px 392 -2.241997 17 H s
208 1.870508 9 N s 237 -1.830400 10 C s
Vector 82 Occ=0.000000D+00 E= 6.049604D-02
MO Center= 2.5D-01, -6.3D-01, -8.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.115572 6 C px 353 -3.364312 14 N s
188 -3.246124 8 H s 208 2.889052 9 N s
16 -2.756173 1 C py 237 2.749151 10 C s
392 -2.613140 17 H s 15 -2.580710 1 C px
178 -2.319967 7 H s 43 2.139570 2 C s
Vector 83 Occ=0.000000D+00 E= 6.755297D-02
MO Center= -8.5D-01, -1.1D+00, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.941897 1 C py 237 -3.818037 10 C s
295 -3.833027 12 N s 266 -3.386339 11 N s
101 3.227315 4 C s 103 3.057201 4 C py
162 2.998837 6 C pz 44 -2.953162 2 C px
46 2.752088 2 C pz 17 -2.561849 1 C pz
Vector 84 Occ=0.000000D+00 E= 7.114160D-02
MO Center= -1.0D-01, -8.7D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.733248 1 C py 295 -3.262496 12 N s
353 1.980934 14 N s 103 1.941787 4 C py
372 -1.922650 15 H s 101 1.886827 4 C s
208 -1.826518 9 N s 46 1.799204 2 C pz
162 1.602960 6 C pz 132 1.536164 5 C py
Vector 85 Occ=0.000000D+00 E= 7.432153D-02
MO Center= 1.2D-01, -1.2D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.806414 5 C py 295 -3.026576 12 N s
188 2.918862 8 H s 266 -2.854769 11 N s
44 -2.548817 2 C px 16 2.452205 1 C py
101 2.402461 4 C s 392 2.328761 17 H s
382 -2.251680 16 H s 161 -2.183473 6 C py
Vector 86 Occ=0.000000D+00 E= 8.183938D-02
MO Center= -2.4D-02, 1.6D-01, -4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.456145 1 C py 160 -4.581311 6 C px
208 -3.262010 9 N s 101 2.948961 4 C s
73 -2.371702 3 C px 178 -2.301087 7 H s
382 2.261933 16 H s 132 2.161825 5 C py
103 2.000735 4 C py 43 -1.661960 2 C s
Vector 87 Occ=0.000000D+00 E= 8.749078D-02
MO Center= -2.1D-02, -1.1D+00, -8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.413208 10 C s 16 -5.188787 1 C py
101 -4.088402 4 C s 208 -3.205622 9 N s
104 2.676361 4 C pz 266 2.412132 11 N s
239 -2.015593 10 C py 17 1.856798 1 C pz
269 -1.686164 11 N pz 210 -1.657050 9 N py
Vector 88 Occ=0.000000D+00 E= 8.979698D-02
MO Center= -7.9D-01, -1.0D+00, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 4.347504 12 N s 353 -4.138507 14 N s
131 -4.029283 5 C px 160 3.517245 6 C px
188 3.379175 8 H s 162 -3.188183 6 C pz
567 -3.017485 24 O s 237 -2.987121 10 C s
208 2.851117 9 N s 133 2.583797 5 C pz
Vector 89 Occ=0.000000D+00 E= 9.410771D-02
MO Center= 3.2D-01, -1.2D+00, -6.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.594193 1 C py 101 7.530354 4 C s
353 -7.473782 14 N s 266 -6.845739 11 N s
188 -6.374421 8 H s 103 6.224519 4 C py
208 -6.101015 9 N s 131 4.822838 5 C px
44 4.707960 2 C px 161 3.742414 6 C py
Vector 90 Occ=0.000000D+00 E= 9.851678D-02
MO Center= -5.8D-01, -1.9D-01, -8.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.161511 10 C s 15 -5.996034 1 C px
16 -5.803845 1 C py 73 -4.693774 3 C px
101 -4.649443 4 C s 178 -4.597088 7 H s
131 -4.369399 5 C px 160 4.094688 6 C px
74 -3.957575 3 C py 44 3.390067 2 C px
Vector 91 Occ=0.000000D+00 E= 1.032330D-01
MO Center= 2.0D-01, -1.2D+00, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.197053 5 C px 73 6.689089 3 C px
178 5.710818 7 H s 188 -5.336155 8 H s
160 -3.815890 6 C px 74 3.346366 3 C py
102 -3.256182 4 C px 15 3.189775 1 C px
16 3.078720 1 C py 208 -2.964097 9 N s
Vector 92 Occ=0.000000D+00 E= 1.071761D-01
MO Center= 2.8D-01, 9.7D-02, -7.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.874602 18 O s 266 4.320850 11 N s
237 -3.081074 10 C s 101 -2.998059 4 C s
353 -2.975380 14 N s 295 2.938484 12 N s
354 -2.705409 14 N px 46 -2.533696 2 C pz
355 2.409805 14 N py 16 -2.344791 1 C py
Vector 93 Occ=0.000000D+00 E= 1.109184D-01
MO Center= -8.8D-01, -1.3D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.240207 10 C s 16 5.591864 1 C py
101 5.132616 4 C s 266 -4.489556 11 N s
74 4.466994 3 C py 178 4.075443 7 H s
211 4.017733 9 N pz 295 3.901983 12 N s
73 3.721601 3 C px 103 -3.704829 4 C py
Vector 94 Occ=0.000000D+00 E= 1.151193D-01
MO Center= -6.2D-01, -7.3D-01, -3.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.392999 10 C s 131 -6.186625 5 C px
101 -6.058303 4 C s 160 5.685674 6 C px
178 5.450732 7 H s 188 5.023648 8 H s
208 -4.713170 9 N s 14 -4.471725 1 C s
266 3.998814 11 N s 295 -3.920008 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168105D-01
MO Center= -2.2D-01, 3.6D-01, -4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.512904 10 C s 266 -3.990580 11 N s
268 3.901196 11 N py 382 -3.743463 16 H s
295 -3.599745 12 N s 499 -3.205833 21 O s
211 3.107175 9 N pz 17 2.831416 1 C pz
45 2.828689 2 C py 103 2.742365 4 C py
Vector 96 Occ=0.000000D+00 E= 1.228039D-01
MO Center= 4.1D-01, 6.6D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.330555 14 N s 470 5.131773 20 O s
237 -4.911133 10 C s 268 4.875341 11 N py
101 4.467393 4 C s 160 -4.277643 6 C px
16 4.240065 1 C py 15 3.619122 1 C px
499 -3.501109 21 O s 266 -2.934938 11 N s
Vector 97 Occ=0.000000D+00 E= 1.302725D-01
MO Center= -3.5D-01, 9.6D-01, -7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.681475 9 N s 17 -7.890478 1 C pz
16 -7.245101 1 C py 46 6.214442 2 C pz
266 -5.349115 11 N s 162 5.295797 6 C pz
101 -4.945291 4 C s 382 -4.937787 16 H s
75 -4.441724 3 C pz 372 4.144765 15 H s
Vector 98 Occ=0.000000D+00 E= 1.342331D-01
MO Center= 1.9D-01, 5.4D-01, -6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.987886 1 C py 101 16.199707 4 C s
237 -9.790234 10 C s 160 -8.141686 6 C px
208 -7.972971 9 N s 266 -6.840376 11 N s
132 6.672305 5 C py 159 -4.926208 6 C s
14 4.509972 1 C s 43 -4.338227 2 C s
Vector 99 Occ=0.000000D+00 E= 1.358627D-01
MO Center= -1.1D+00, -5.7D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.784564 2 C px 567 -5.853442 24 O s
15 -5.256831 1 C px 73 -5.114764 3 C px
103 -5.035601 4 C py 45 -4.687623 2 C py
132 4.522729 5 C py 538 4.486953 23 O s
237 4.432862 10 C s 296 -4.424478 12 N px
Vector 100 Occ=0.000000D+00 E= 1.369206D-01
MO Center= -2.2D-01, 6.3D-01, -8.9D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.697957 11 N s 16 -11.684661 1 C py
101 -11.742615 4 C s 208 -7.464928 9 N s
382 5.509209 16 H s 44 -5.383240 2 C px
162 4.683583 6 C pz 237 4.501561 10 C s
269 -4.492960 11 N pz 159 4.438217 6 C s
Vector 101 Occ=0.000000D+00 E= 1.470647D-01
MO Center= -5.1D-01, 7.7D-01, -4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.918229 6 C px 16 -10.830238 1 C py
208 10.298263 9 N s 353 -8.582753 14 N s
101 -8.212928 4 C s 15 -7.498096 1 C px
237 7.052884 10 C s 74 -4.705050 3 C py
43 4.361892 2 C s 131 -4.237168 5 C px
Vector 102 Occ=0.000000D+00 E= 1.490694D-01
MO Center= -3.9D-01, -3.4D-01, -3.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.551420 1 C py 101 10.433645 4 C s
44 9.103653 2 C px 15 -7.904635 1 C px
237 -7.602310 10 C s 132 7.146089 5 C py
102 5.932697 4 C px 266 -5.880454 11 N s
159 -5.384337 6 C s 160 5.392114 6 C px
Vector 103 Occ=0.000000D+00 E= 1.553473D-01
MO Center= -2.2D-01, -4.2D-01, -1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.257946 14 N s 44 -6.692480 2 C px
160 -5.721450 6 C px 15 4.895365 1 C px
131 4.833194 5 C px 188 -4.729037 8 H s
295 -4.484841 12 N s 73 4.176366 3 C px
268 4.135642 11 N py 103 3.987536 4 C py
Vector 104 Occ=0.000000D+00 E= 1.557222D-01
MO Center= 4.4D-01, 3.1D-01, 7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.444720 14 N s 208 -9.450048 9 N s
266 8.043648 11 N s 237 -7.481132 10 C s
470 5.089493 20 O s 499 -5.112053 21 O s
269 -4.434429 11 N pz 44 4.261673 2 C px
160 -4.127172 6 C px 16 3.640642 1 C py
Vector 105 Occ=0.000000D+00 E= 1.580997D-01
MO Center= 1.8D-01, 5.8D-01, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 7.095195 2 C py 16 -6.669338 1 C py
74 -5.592081 3 C py 101 -5.559171 4 C s
441 -5.291894 19 O s 392 -4.571205 17 H s
266 4.393092 11 N s 43 4.365782 2 C s
353 4.124341 14 N s 132 -4.009909 5 C py
Vector 106 Occ=0.000000D+00 E= 1.661950D-01
MO Center= -2.8D-01, 2.4D-01, -3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.703876 1 C py 101 14.613914 4 C s
266 -10.300720 11 N s 295 -10.344177 12 N s
74 8.293838 3 C py 132 7.974858 5 C py
160 -5.788747 6 C px 103 -5.179053 4 C py
237 -5.162843 10 C s 441 -4.973412 19 O s
Vector 107 Occ=0.000000D+00 E= 1.718856D-01
MO Center= 8.1D-01, 2.9D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.062684 18 O s 46 -5.772511 2 C pz
538 -4.931397 23 O s 237 -4.289868 10 C s
266 4.258149 11 N s 355 4.261590 14 N py
208 -4.166468 9 N s 441 -4.153131 19 O s
295 3.760136 12 N s 354 -3.602415 14 N px
Vector 108 Occ=0.000000D+00 E= 1.780577D-01
MO Center= -6.7D-01, -1.4D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.919402 6 C px 208 11.240693 9 N s
353 -11.006883 14 N s 266 -9.444242 11 N s
17 -5.896672 1 C pz 211 4.913860 9 N pz
15 -4.628630 1 C px 268 3.879586 11 N py
412 3.729595 18 O s 45 -3.537036 2 C py
Vector 109 Occ=0.000000D+00 E= 1.809799D-01
MO Center= -6.2D-01, -7.6D-01, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.877450 12 N s 44 15.825171 2 C px
45 -10.201929 2 C py 46 -9.234191 2 C pz
74 7.141018 3 C py 17 6.908645 1 C pz
16 6.638766 1 C py 159 -6.364939 6 C s
538 -5.946642 23 O s 103 -5.853461 4 C py
Vector 110 Occ=0.000000D+00 E= 1.820927D-01
MO Center= -4.4D-02, -1.2D+00, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.762794 11 N s 295 -11.328736 12 N s
16 -10.486329 1 C py 101 -9.832612 4 C s
103 -9.478337 4 C py 44 -7.575607 2 C px
237 7.391602 10 C s 131 -5.379419 5 C px
208 -5.213747 9 N s 188 4.524623 8 H s
Vector 111 Occ=0.000000D+00 E= 1.851683D-01
MO Center= -3.1D-01, -6.6D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.567463 1 C py 208 -11.113141 9 N s
17 10.151919 1 C pz 160 -9.943033 6 C px
15 9.371550 1 C px 101 8.662047 4 C s
46 -6.726626 2 C pz 44 -6.465916 2 C px
295 -5.303773 12 N s 162 -5.109692 6 C pz
Vector 112 Occ=0.000000D+00 E= 1.864794D-01
MO Center= -2.8D-01, -5.9D-01, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.189621 14 N s 160 -9.541977 6 C px
162 8.929972 6 C pz 161 -6.336266 6 C py
17 -6.130033 1 C pz 441 -5.328321 19 O s
132 4.938470 5 C py 43 -4.422627 2 C s
74 4.185989 3 C py 103 -4.090699 4 C py
Vector 113 Occ=0.000000D+00 E= 1.965528D-01
MO Center= -1.4D-01, 6.1D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.078806 10 C s 266 13.169122 11 N s
160 11.965475 6 C px 101 -11.769974 4 C s
353 -11.603896 14 N s 208 -11.244789 9 N s
16 -11.119850 1 C py 162 -8.091349 6 C pz
132 -6.278353 5 C py 17 5.964113 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085325D-01
MO Center= 6.1D-01, -3.2D-01, -7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.277539 1 C py 101 19.483744 4 C s
353 -16.770040 14 N s 266 -12.218417 11 N s
237 -11.202289 10 C s 132 8.717049 5 C py
72 8.076859 3 C s 295 -7.888348 12 N s
14 7.479333 1 C s 268 7.366720 11 N py
Vector 115 Occ=0.000000D+00 E= 2.100636D-01
MO Center= 3.3D-01, 7.5D-03, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.539385 1 C py 160 -5.831134 6 C px
208 -5.439275 9 N s 101 4.799131 4 C s
15 4.204306 1 C px 355 -3.829491 14 N py
74 3.708367 3 C py 412 -3.395025 18 O s
353 3.076732 14 N s 237 -3.016012 10 C s
Vector 116 Occ=0.000000D+00 E= 2.139238D-01
MO Center= -1.0D-01, -1.6D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.472934 1 C pz 295 -6.364949 12 N s
16 -6.267654 1 C py 46 -5.694312 2 C pz
101 -5.240648 4 C s 353 5.214674 14 N s
266 5.123807 11 N s 162 -5.044803 6 C pz
44 -4.632516 2 C px 160 -4.275027 6 C px
Vector 117 Occ=0.000000D+00 E= 2.188599D-01
MO Center= 2.5D-01, -6.6D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.649600 2 C px 295 10.391926 12 N s
15 -7.034238 1 C px 16 6.256182 1 C py
45 -5.903259 2 C py 159 -5.329978 6 C s
188 -5.079255 8 H s 131 5.028993 5 C px
567 -4.880298 24 O s 160 4.507735 6 C px
Vector 118 Occ=0.000000D+00 E= 2.244642D-01
MO Center= -4.1D-02, -3.9D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.792342 1 C py 101 12.892910 4 C s
44 8.841098 2 C px 266 -8.373386 11 N s
74 7.285330 3 C py 353 6.986878 14 N s
159 -6.243572 6 C s 237 -6.136563 10 C s
162 5.509864 6 C pz 208 -4.895045 9 N s
Vector 119 Occ=0.000000D+00 E= 2.274900D-01
MO Center= 4.4D-02, -1.3D-01, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.349790 1 C pz 46 -7.376208 2 C pz
266 6.797739 11 N s 15 5.657574 1 C px
16 -5.276346 1 C py 160 -4.650978 6 C px
538 -4.561739 23 O s 297 4.533959 12 N py
73 -4.414947 3 C px 211 -4.360923 9 N pz
Vector 120 Occ=0.000000D+00 E= 2.316113D-01
MO Center= -3.6D-01, 4.4D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.596389 14 N s 237 8.497993 10 C s
160 -8.341628 6 C px 16 -6.402999 1 C py
470 -4.942146 20 O s 161 -4.888891 6 C py
17 -4.633273 1 C pz 295 4.585042 12 N s
101 -4.507636 4 C s 162 4.483119 6 C pz
Vector 121 Occ=0.000000D+00 E= 2.393956D-01
MO Center= -2.0D-01, -1.9D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.216305 6 C px 16 -9.814934 1 C py
353 -9.230099 14 N s 15 -8.868953 1 C px
101 -7.542467 4 C s 131 -6.752121 5 C px
43 5.919537 2 C s 161 4.825391 6 C py
295 -3.871117 12 N s 44 3.529876 2 C px
Vector 122 Occ=0.000000D+00 E= 2.428471D-01
MO Center= -6.0D-01, -1.1D+00, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.996769 1 C py 237 -12.442462 10 C s
101 11.216240 4 C s 45 9.420051 2 C py
103 8.482108 4 C py 132 6.965640 5 C py
208 -6.218292 9 N s 297 -5.588518 12 N py
162 4.814418 6 C pz 17 -4.356618 1 C pz
Vector 123 Occ=0.000000D+00 E= 2.500004D-01
MO Center= -6.1D-01, 2.4D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.304323 2 C px 16 11.382655 1 C py
101 11.275385 4 C s 15 -10.329087 1 C px
237 -9.183933 10 C s 73 -7.033938 3 C px
132 5.714692 5 C py 266 -5.563101 11 N s
72 4.986954 3 C s 17 -4.752283 1 C pz
Vector 124 Occ=0.000000D+00 E= 2.521010D-01
MO Center= -6.9D-01, -9.6D-02, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.479445 1 C pz 237 8.473098 10 C s
162 -8.013702 6 C pz 297 -7.825355 12 N py
538 7.107971 23 O s 295 -7.007534 12 N s
16 -6.118218 1 C py 160 5.781109 6 C px
101 -5.535448 4 C s 45 5.430856 2 C py
Vector 125 Occ=0.000000D+00 E= 2.579276D-01
MO Center= 3.1D-01, -5.8D-01, 4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.468574 11 N s 237 -9.755979 10 C s
132 -9.111062 5 C py 101 -7.965634 4 C s
16 -7.568240 1 C py 17 -6.024959 1 C pz
43 5.954588 2 C s 159 5.260267 6 C s
161 5.192803 6 C py 74 -4.838887 3 C py
Vector 126 Occ=0.000000D+00 E= 2.600270D-01
MO Center= 1.7D-02, -2.6D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.616887 1 C py 101 26.150837 4 C s
208 -21.145354 9 N s 17 15.052518 1 C pz
160 -12.838972 6 C px 74 10.751303 3 C py
132 10.773541 5 C py 15 10.618406 1 C px
237 -10.549067 10 C s 46 -10.189751 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.620328D-01
MO Center= -2.3D-01, -8.9D-01, -4.8D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.874719 1 C py 101 9.899897 4 C s
295 -9.653762 12 N s 266 -8.738247 11 N s
15 -6.762268 1 C px 45 6.113596 2 C py
237 -5.966543 10 C s 132 5.612849 5 C py
131 -5.425087 5 C px 103 4.956970 4 C py
Vector 128 Occ=0.000000D+00 E= 2.692011D-01
MO Center= -2.2D-01, 3.9D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 16.274144 10 C s 208 -10.219842 9 N s
266 8.575388 11 N s 295 7.272203 12 N s
44 6.204907 2 C px 15 -5.894090 1 C px
233 5.403310 10 C s 101 -4.325832 4 C s
161 -4.027058 6 C py 160 3.866296 6 C px
Vector 129 Occ=0.000000D+00 E= 2.763865D-01
MO Center= -3.2D-01, 2.1D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 17.699105 1 C pz 46 -13.623524 2 C pz
162 -11.312512 6 C pz 295 10.530232 12 N s
353 -8.424522 14 N s 237 -8.299955 10 C s
16 8.122477 1 C py 101 7.583284 4 C s
266 -7.315391 11 N s 15 6.636246 1 C px
Vector 130 Occ=0.000000D+00 E= 2.795997D-01
MO Center= 1.6D-01, -8.9D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.966342 9 N s 44 -5.013972 2 C px
297 4.457503 12 N py 499 4.404343 21 O s
16 -4.286067 1 C py 104 4.000295 4 C pz
131 3.974317 5 C px 266 -3.982837 11 N s
15 3.911763 1 C px 295 -3.711836 12 N s
Vector 131 Occ=0.000000D+00 E= 2.872084D-01
MO Center= -1.0D-01, 2.8D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.413247 9 N s 353 14.929614 14 N s
15 -14.585135 1 C px 16 -13.309134 1 C py
101 -11.817296 4 C s 161 -9.742976 6 C py
131 -7.921582 5 C px 160 7.152277 6 C px
233 -6.528951 10 C s 73 -6.423667 3 C px
Vector 132 Occ=0.000000D+00 E= 2.901135D-01
MO Center= 2.5D-01, -6.4D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.479680 9 N s 161 -9.402964 6 C py
355 8.209020 14 N py 16 -7.856601 1 C py
101 -7.343068 4 C s 14 -7.292040 1 C s
353 7.147215 14 N s 441 -6.938598 19 O s
72 -6.776405 3 C s 73 6.320270 3 C px
Vector 133 Occ=0.000000D+00 E= 2.928691D-01
MO Center= 6.6D-01, 1.7D-02, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.371529 14 N s 16 7.421133 1 C py
208 -6.389387 9 N s 155 -5.317259 6 C s
101 4.867866 4 C s 354 -4.582284 14 N px
159 -4.396315 6 C s 238 3.751936 10 C px
324 3.353857 13 O s 392 -3.265365 17 H s
Vector 134 Occ=0.000000D+00 E= 2.949938D-01
MO Center= -2.4D-01, -1.7D+00, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.721192 5 C px 73 12.073976 3 C px
102 -9.010531 4 C px 266 9.010200 11 N s
160 -8.811632 6 C px 208 -7.985128 9 N s
188 -7.808407 8 H s 15 7.352106 1 C px
44 -6.280947 2 C px 103 5.087090 4 C py
Vector 135 Occ=0.000000D+00 E= 2.987215D-01
MO Center= -1.1D+00, -6.3D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.769425 1 C py 101 15.675134 4 C s
208 -13.754090 9 N s 15 13.526674 1 C px
295 12.290858 12 N s 160 -10.646529 6 C px
43 -8.888047 2 C s 266 -7.342917 11 N s
74 6.690775 3 C py 237 -5.993005 10 C s
Vector 136 Occ=0.000000D+00 E= 3.018239D-01
MO Center= 3.5D-01, -4.9D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.849273 14 N s 15 -5.704891 1 C px
44 5.447831 2 C px 160 5.164381 6 C px
355 -4.756371 14 N py 46 -4.270269 2 C pz
210 4.099625 9 N py 298 4.115979 12 N pz
412 -3.894465 18 O s 354 -3.716065 14 N px
Vector 137 Occ=0.000000D+00 E= 3.125809D-01
MO Center= 9.5D-01, 4.7D-01, -6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.551472 14 N s 101 7.327871 4 C s
16 6.925922 1 C py 266 -6.321974 11 N s
237 -4.156583 10 C s 74 3.954920 3 C py
159 -3.746297 6 C s 269 3.620919 11 N pz
45 -3.456461 2 C py 209 -3.315901 9 N px
Vector 138 Occ=0.000000D+00 E= 3.141601D-01
MO Center= -2.3D-01, -1.5D-01, 4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.943472 9 N s 266 -17.102229 11 N s
16 -15.131833 1 C py 160 9.481559 6 C px
15 -8.707856 1 C px 296 -7.919901 12 N px
161 6.981992 6 C py 45 6.715236 2 C py
43 6.411638 2 C s 101 -6.287373 4 C s
Vector 139 Occ=0.000000D+00 E= 3.157931D-01
MO Center= -6.5D-01, 6.0D-01, 5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.682352 9 N s 295 9.496101 12 N s
237 -8.660815 10 C s 296 6.829671 12 N px
39 -6.122623 2 C s 160 -5.938409 6 C px
15 5.348995 1 C px 43 -5.212348 2 C s
44 -5.194232 2 C px 16 4.197572 1 C py
Vector 140 Occ=0.000000D+00 E= 3.177417D-01
MO Center= 2.0D-01, -3.1D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.339774 11 N s 208 -11.541880 9 N s
295 -9.915421 12 N s 101 -8.655840 4 C s
210 -7.617733 9 N py 16 -6.972189 1 C py
324 6.666610 13 O s 45 6.003475 2 C py
73 -5.543165 3 C px 74 -5.567989 3 C py
Vector 141 Occ=0.000000D+00 E= 3.232280D-01
MO Center= 2.9D-01, 6.5D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.259682 11 N s 208 -21.779047 9 N s
211 -10.868463 9 N pz 269 -9.486402 11 N pz
17 8.961204 1 C pz 237 -6.792450 10 C s
162 -6.507058 6 C pz 44 -5.901418 2 C px
15 5.111484 1 C px 356 4.862202 14 N pz
Vector 142 Occ=0.000000D+00 E= 3.255505D-01
MO Center= 3.5D-01, 3.9D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 33.129916 11 N s 161 -12.033386 6 C py
208 -11.947047 9 N s 101 -10.799916 4 C s
268 -9.699308 11 N py 211 -9.569484 9 N pz
15 -8.042913 1 C px 103 -7.630037 4 C py
44 6.158804 2 C px 470 -6.096406 20 O s
Vector 143 Occ=0.000000D+00 E= 3.316746D-01
MO Center= 1.0D-01, 1.4D+00, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.990142 10 C s 266 -9.772044 11 N s
295 -7.259180 12 N s 211 5.065083 9 N pz
44 -4.430552 2 C px 240 4.267628 10 C pz
131 4.078361 5 C px 208 4.037677 9 N s
160 -3.876626 6 C px 353 -3.895395 14 N s
Vector 144 Occ=0.000000D+00 E= 3.362009D-01
MO Center= -5.1D-01, 1.3D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.496358 9 N py 237 -12.313200 10 C s
353 9.592091 14 N s 101 8.841532 4 C s
266 -8.161471 11 N s 45 8.094954 2 C py
160 -7.862153 6 C px 10 7.801448 1 C s
208 -7.425496 9 N s 73 -6.169891 3 C px
Vector 145 Occ=0.000000D+00 E= 3.406729D-01
MO Center= -5.2D-01, -8.5D-01, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.658560 3 C py 15 4.960793 1 C px
295 -4.716650 12 N s 162 -4.516933 6 C pz
17 4.383792 1 C pz 353 -4.266437 14 N s
160 -4.236693 6 C px 355 -4.060198 14 N py
441 4.069158 19 O s 131 3.906960 5 C px
Vector 146 Occ=0.000000D+00 E= 3.474262D-01
MO Center= 8.1D-01, -2.3D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.769485 11 N s 101 -23.070935 4 C s
16 -20.209459 1 C py 160 15.622673 6 C px
211 -9.645261 9 N pz 14 -8.904533 1 C s
441 -8.623038 19 O s 15 -7.654102 1 C px
208 -7.629926 9 N s 43 7.185476 2 C s
Vector 147 Occ=0.000000D+00 E= 3.495809D-01
MO Center= -2.6D-01, -2.1D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.301393 1 C py 101 26.411066 4 C s
266 -24.235092 11 N s 237 -15.183496 10 C s
159 -10.602269 6 C s 44 9.820859 2 C px
132 8.006471 5 C py 353 7.759621 14 N s
103 7.646535 4 C py 15 -7.580507 1 C px
Vector 148 Occ=0.000000D+00 E= 3.555544D-01
MO Center= 7.8D-01, -2.7D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.855630 1 C py 160 -15.223968 6 C px
208 -10.059049 9 N s 101 8.729359 4 C s
43 -6.660033 2 C s 353 6.534906 14 N s
131 5.590753 5 C px 355 -5.579296 14 N py
159 -5.551124 6 C s 103 5.283303 4 C py
Vector 149 Occ=0.000000D+00 E= 3.606026D-01
MO Center= -1.0D+00, -1.1D-01, -7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.557072 11 N s 44 15.117949 2 C px
45 -12.335223 2 C py 16 10.345852 1 C py
15 -10.081248 1 C px 353 10.014004 14 N s
159 -8.790248 6 C s 208 -8.667091 9 N s
74 7.551983 3 C py 161 -6.343754 6 C py
Vector 150 Occ=0.000000D+00 E= 3.624320D-01
MO Center= 4.1D-01, 7.4D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 30.559129 11 N s 208 -19.038466 9 N s
211 -13.810084 9 N pz 101 -10.079854 4 C s
295 9.563231 12 N s 268 -9.095245 11 N py
45 -7.616396 2 C py 353 7.574000 14 N s
14 -7.222430 1 C s 160 -6.022377 6 C px
Vector 151 Occ=0.000000D+00 E= 3.683170D-01
MO Center= 2.5D-01, 2.0D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.491791 1 C py 101 14.397255 4 C s
237 -11.963710 10 C s 208 -11.393009 9 N s
160 -9.053807 6 C px 45 7.248284 2 C py
353 6.357943 14 N s 103 6.078475 4 C py
412 -5.594650 18 O s 355 -5.534815 14 N py
Vector 152 Occ=0.000000D+00 E= 3.716686D-01
MO Center= -2.6D-01, 3.9D-01, 6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.201653 4 C py 266 -12.954301 11 N s
297 -12.006733 12 N py 16 11.317778 1 C py
161 10.325213 6 C py 295 -9.969837 12 N s
538 9.992805 23 O s 101 7.769758 4 C s
45 6.410679 2 C py 74 -6.260860 3 C py
Vector 153 Occ=0.000000D+00 E= 3.788847D-01
MO Center= -2.4D-01, -5.3D-01, 8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.512000 1 C py 101 13.217777 4 C s
103 13.108110 4 C py 208 -12.049678 9 N s
295 -12.089229 12 N s 45 11.890152 2 C py
353 -6.919481 14 N s 355 -6.705361 14 N py
441 6.561501 19 O s 74 -6.436331 3 C py
Vector 154 Occ=0.000000D+00 E= 3.829457D-01
MO Center= 1.2D-01, 8.2D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 35.930868 1 C py 101 35.867097 4 C s
266 -30.696918 11 N s 208 -24.914025 9 N s
237 -13.329186 10 C s 14 12.058831 1 C s
44 11.763026 2 C px 72 11.747271 3 C s
103 11.790151 4 C py 45 10.235377 2 C py
Vector 155 Occ=0.000000D+00 E= 3.895571D-01
MO Center= 5.3D-02, 7.3D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 45.360473 11 N s 101 -35.440381 4 C s
16 -31.369140 1 C py 211 -16.876615 9 N pz
208 -16.481673 9 N s 237 16.381736 10 C s
132 -14.273447 5 C py 44 -12.762438 2 C px
74 -12.153099 3 C py 14 -11.964733 1 C s
Vector 156 Occ=0.000000D+00 E= 3.950982D-01
MO Center= -6.3D-01, 1.5D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.436087 12 N s 16 22.777389 1 C py
160 -20.029758 6 C px 101 19.554019 4 C s
208 -13.953234 9 N s 353 12.847725 14 N s
15 12.547655 1 C px 43 -12.023121 2 C s
567 -10.936943 24 O s 412 -9.130637 18 O s
Vector 157 Occ=0.000000D+00 E= 3.997858D-01
MO Center= 2.9D-01, 5.2D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.893520 9 N s 16 -23.216893 1 C py
101 -14.145424 4 C s 353 13.586939 14 N s
160 10.263930 6 C px 470 9.709893 20 O s
17 -9.482512 1 C pz 15 -8.652874 1 C px
266 -8.297852 11 N s 268 7.841126 11 N py
Vector 158 Occ=0.000000D+00 E= 4.119321D-01
MO Center= 8.0D-01, 7.5D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.544764 9 N s 353 -26.545347 14 N s
295 15.547783 12 N s 16 -15.352443 1 C py
160 13.818173 6 C px 266 -13.425981 11 N s
441 11.141290 19 O s 267 10.155774 11 N px
101 -9.860995 4 C s 412 9.216509 18 O s
Vector 159 Occ=0.000000D+00 E= 4.136758D-01
MO Center= -7.9D-01, 7.3D-01, 6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.618087 2 C px 295 19.522831 12 N s
15 -15.307467 1 C px 237 12.829072 10 C s
296 -11.746069 12 N px 266 10.721418 11 N s
45 -10.390033 2 C py 567 -10.050444 24 O s
160 9.618761 6 C px 470 -8.979487 20 O s
Vector 160 Occ=0.000000D+00 E= 4.179228D-01
MO Center= 7.7D-01, 2.0D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 27.001623 14 N s 208 21.219129 9 N s
16 -13.840335 1 C py 237 11.538092 10 C s
295 11.289895 12 N s 266 -10.979636 11 N s
412 -10.505749 18 O s 101 -9.718643 4 C s
441 -8.952500 19 O s 269 8.734701 11 N pz
Vector 161 Occ=0.000000D+00 E= 4.275925D-01
MO Center= -4.5D-01, 2.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.472293 11 N s 101 -15.986923 4 C s
16 -14.978151 1 C py 211 -13.855368 9 N pz
295 13.182573 12 N s 160 12.891166 6 C px
567 -9.780004 24 O s 210 9.556800 9 N py
17 9.461348 1 C pz 44 8.758056 2 C px
Vector 162 Occ=0.000000D+00 E= 4.376093D-01
MO Center= -4.7D-01, -3.3D-02, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.190223 11 N s 160 -11.878080 6 C px
15 9.596459 1 C px 44 -8.240382 2 C px
237 -7.120582 10 C s 162 6.594346 6 C pz
208 -6.562738 9 N s 17 -6.296242 1 C pz
353 5.740575 14 N s 68 5.544924 3 C s
Vector 163 Occ=0.000000D+00 E= 4.445646D-01
MO Center= -2.3D-02, -1.6D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.475237 1 C py 101 13.290799 4 C s
470 -11.174571 20 O s 160 -10.692655 6 C px
15 8.137763 1 C px 74 8.029548 3 C py
266 -7.928567 11 N s 499 7.573048 21 O s
39 -6.838323 2 C s 155 -6.637752 6 C s
Vector 164 Occ=0.000000D+00 E= 4.490866D-01
MO Center= -1.5D-02, -1.3D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.358732 11 N s 101 -16.111430 4 C s
470 -14.510198 20 O s 44 -13.153185 2 C px
74 -10.729425 3 C py 16 -10.349912 1 C py
132 -8.259576 5 C py 46 8.095349 2 C pz
17 -7.720984 1 C pz 103 7.001303 4 C py
Vector 165 Occ=0.000000D+00 E= 4.577110D-01
MO Center= 1.4D-02, -5.0D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.967451 1 C py 101 12.891310 4 C s
208 -11.501460 9 N s 441 11.125293 19 O s
355 -5.937860 14 N py 210 5.820375 9 N py
324 -5.606681 13 O s 412 -5.257214 18 O s
39 4.839649 2 C s 353 -4.661563 14 N s
Vector 166 Occ=0.000000D+00 E= 4.666625D-01
MO Center= -4.1D-01, -5.6D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.263034 12 N s 538 -12.352796 23 O s
266 11.959306 11 N s 237 -9.528526 10 C s
441 -8.652272 19 O s 44 8.585518 2 C px
353 8.534168 14 N s 68 -8.223220 3 C s
499 -7.550402 21 O s 412 7.301721 18 O s
Vector 167 Occ=0.000000D+00 E= 4.674303D-01
MO Center= -8.0D-01, -1.1D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.458367 9 N s 538 -10.938694 23 O s
266 -10.757229 11 N s 567 9.979552 24 O s
499 9.085971 21 O s 268 -8.015557 11 N py
160 7.474030 6 C px 269 6.622299 11 N pz
297 6.480733 12 N py 298 6.471632 12 N pz
Vector 168 Occ=0.000000D+00 E= 4.763009D-01
MO Center= 2.0D-01, 3.1D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.671765 12 N s 353 -13.282738 14 N s
441 12.960147 19 O s 210 -12.615979 9 N py
538 -12.271387 23 O s 266 10.844762 11 N s
160 9.550327 6 C px 211 6.437565 9 N pz
126 6.298370 5 C s 101 -6.146625 4 C s
Vector 169 Occ=0.000000D+00 E= 4.786996D-01
MO Center= 1.0D-01, -1.3D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 12.812939 19 O s 266 12.716174 11 N s
412 -11.596772 18 O s 470 -9.830380 20 O s
268 -9.603028 11 N py 208 -9.473413 9 N s
567 -8.829500 24 O s 68 -8.472332 3 C s
295 8.326921 12 N s 355 -7.565284 14 N py
Vector 170 Occ=0.000000D+00 E= 4.830028D-01
MO Center= -2.1D-01, -6.1D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.541266 11 N s 567 14.425454 24 O s
160 -12.796025 6 C px 101 -12.416081 4 C s
412 -12.170560 18 O s 353 12.004344 14 N s
538 -12.045310 23 O s 44 -11.522466 2 C px
15 10.818081 1 C px 296 10.601603 12 N px
Vector 171 Occ=0.000000D+00 E= 4.955573D-01
MO Center= -6.4D-01, 1.3D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.661016 11 N s 16 -21.140066 1 C py
101 -19.622013 4 C s 499 -15.166043 21 O s
567 -11.494007 24 O s 268 10.856216 11 N py
538 10.031591 23 O s 470 9.520349 20 O s
210 -8.591273 9 N py 237 8.415357 10 C s
Vector 172 Occ=0.000000D+00 E= 5.005603D-01
MO Center= -1.2D-01, 7.3D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 13.382544 21 O s 16 10.394919 1 C py
470 -10.208387 20 O s 567 -9.960495 24 O s
101 9.908748 4 C s 266 -9.511218 11 N s
237 -8.863756 10 C s 10 -7.037992 1 C s
538 6.650984 23 O s 44 5.785561 2 C px
center of mass
--------------
x = -0.06934236 y = -0.02942438 z = 0.03345178
moments of inertia (a.u.)
------------------
4083.176887667033 -143.193343353956 588.607294957150
-143.193343353956 3682.060390437376 -534.088398032457
588.607294957150 -534.088398032457 6135.587330673416
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.178507 5.230168 5.230168 -10.638843
1 0 1 0 -2.195597 1.673393 1.673393 -5.542383
1 0 0 1 -1.578827 -0.480086 -0.480086 -0.618654
2 2 0 0 -88.867759 -771.421823 -771.421823 1453.975886
2 1 1 0 -4.991482 -34.746342 -34.746342 64.501201
2 1 0 1 1.015715 148.381905 148.381905 -295.748094
2 0 2 0 -67.701104 -900.237812 -900.237812 1732.774520
2 0 1 1 -3.736591 -129.996313 -129.996313 256.256034
2 0 0 2 -79.462105 -250.287802 -250.287802 421.113500
Line search:
step= 1.00 grad=-8.0D-07 hess=-1.8D-06 energy= -1015.931802 mode=accept
new step= 1.00 predicted energy= -1015.931802
--------
Step 44
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07013280 0.06584351 -0.17757738
2 C 6.0000 -1.27274422 -0.59203930 0.12552910
3 C 6.0000 -1.41521184 -1.96499720 0.05683931
4 C 6.0000 -0.32069639 -2.75302835 -0.28542800
5 C 6.0000 0.89192577 -2.14628631 -0.59307369
6 C 6.0000 0.98519669 -0.76617610 -0.56125085
7 H 1.0000 -2.36748943 -2.42041138 0.27736784
8 H 1.0000 1.76465706 -2.72543885 -0.85893724
9 N 7.0000 0.09645437 1.46803438 -0.10731858
10 C 6.0000 -0.39394097 2.39237100 -1.12334825
11 N 7.0000 0.45924406 1.99104769 1.12312149
12 N 7.0000 -2.48056181 0.16343403 0.53887776
13 O 8.0000 -0.50504892 -4.09372997 -0.30796094
14 N 7.0000 2.28807453 -0.19474487 -0.96710074
15 H 1.0000 -1.33000641 2.85689038 -0.81595137
16 H 1.0000 -0.53715337 1.81942923 -2.03457213
17 H 1.0000 0.35152350 3.16109009 -1.30459650
18 O 8.0000 3.28820753 -0.78614926 -0.58993115
19 O 8.0000 2.27110519 0.79748110 -1.67861893
20 O 8.0000 0.79607678 1.18655812 1.98348514
21 O 8.0000 0.43457275 3.20536291 1.22396444
22 H 1.0000 0.31175863 -4.54982690 -0.53532372
23 O 8.0000 -2.32342865 1.21283428 1.14099355
24 O 8.0000 -3.56048204 -0.33275188 0.25074722
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3366058056
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.6388425915 -5.5423828030 -0.6186539790
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931801969883
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.132532 0.124426 -0.335573 0.000027 0.000009 0.000031
2 C -2.405138 -1.118792 0.237216 -0.000058 -0.000036 -0.000019
3 C -2.674363 -3.713306 0.107411 0.000000 0.000003 -0.000022
4 C -0.606028 -5.202469 -0.539381 -0.000001 -0.000023 0.000014
5 C 1.685495 -4.055893 -1.120747 -0.000005 -0.000001 -0.000002
6 C 1.861752 -1.447863 -1.060610 0.000010 -0.000023 -0.000028
7 H -4.473906 -4.573914 0.524149 -0.000001 -0.000002 -0.000003
8 H 3.334718 -5.150333 -1.623156 0.000005 -0.000001 -0.000016
9 N 0.182272 2.774183 -0.202803 -0.000007 -0.000011 -0.000016
10 C -0.744440 4.520926 -2.122820 -0.000005 0.000010 -0.000007
11 N 0.867845 3.762535 2.122392 -0.000005 0.000136 -0.000010
12 N -4.687582 0.308846 1.018331 0.000051 0.000082 0.000031
13 O -0.954404 -7.736028 -0.581962 0.000021 0.000005 0.000039
14 N 4.323834 -0.368014 -1.827555 -0.000013 0.000027 -0.000003
15 H -2.513348 5.398740 -1.541925 -0.000002 -0.000004 0.000006
16 H -1.015073 3.438223 -3.844784 0.000003 -0.000003 -0.000007
17 H 0.664283 5.973594 -2.465330 -0.000008 -0.000012 0.000002
18 O 6.213811 -1.485607 -1.114808 0.000032 -0.000008 0.000015
19 O 4.291767 1.507021 -3.172130 -0.000003 0.000006 -0.000011
20 O 1.504367 2.242270 3.748243 0.000016 -0.000041 0.000048
21 O 0.821223 6.057258 2.312957 -0.000005 -0.000047 -0.000004
22 H 0.589138 -8.597926 -1.011615 -0.000010 0.000006 -0.000020
23 O -4.390643 2.291924 2.156165 -0.000009 -0.000049 -0.000017
24 O -6.728335 -0.628810 0.473844 -0.000033 -0.000023 -0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.19 |
----------------------------------------
| WALL | 0.04 | 64.61 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 44 -1015.93180197 -2.6D-06 0.00007 0.00001 0.00460 0.01623 12858.9
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40391 0.00004
2 Stretch 1 6 1.39756 0.00002
3 Stretch 1 9 1.41380 0.00003
4 Stretch 2 3 1.38204 0.00000
5 Stretch 2 12 1.48338 0.00000
6 Stretch 3 4 1.39144 0.00001
7 Stretch 3 7 1.07836 0.00000
8 Stretch 4 5 1.39041 0.00002
9 Stretch 4 13 1.35350 -0.00001
10 Stretch 5 6 1.38362 0.00001
11 Stretch 5 8 1.08063 0.00001
12 Stretch 6 14 1.47944 0.00002
13 Stretch 9 10 1.45849 0.00000
14 Stretch 9 11 1.38533 0.00005
15 Stretch 10 15 1.08926 0.00000
16 Stretch 10 16 1.08586 0.00001
17 Stretch 10 17 1.08605 -0.00001
18 Stretch 11 20 1.22511 0.00007
19 Stretch 11 21 1.21874 -0.00005
20 Stretch 12 23 1.22003 -0.00005
21 Stretch 12 24 1.22288 0.00004
22 Stretch 13 22 0.96275 -0.00001
23 Stretch 14 18 1.22159 0.00004
24 Stretch 14 19 1.22109 0.00001
25 Bend 1 2 3 122.89514 0.00000
26 Bend 1 2 12 121.26447 -0.00001
27 Bend 1 6 5 123.31454 -0.00001
28 Bend 1 6 14 120.68822 -0.00001
29 Bend 1 9 10 123.66393 -0.00002
30 Bend 1 9 11 116.70730 0.00003
31 Bend 2 1 6 115.28632 0.00000
32 Bend 2 1 9 123.70839 0.00000
33 Bend 2 3 4 119.58800 0.00000
34 Bend 2 3 7 120.02733 0.00000
35 Bend 2 12 23 118.08083 0.00000
36 Bend 2 12 24 116.53488 0.00000
37 Bend 3 2 12 115.84000 0.00001
38 Bend 3 4 5 119.55864 0.00001
39 Bend 3 4 13 117.25436 0.00000
40 Bend 4 3 7 120.38183 0.00000
41 Bend 4 5 6 119.27296 0.00000
42 Bend 4 5 8 121.66232 0.00000
43 Bend 4 13 22 110.95511 0.00000
44 Bend 5 4 13 123.18566 0.00000
45 Bend 5 6 14 115.99699 0.00001
46 Bend 6 1 9 121.00517 0.00001
47 Bend 6 5 8 119.06460 0.00000
48 Bend 6 14 18 116.69966 0.00000
49 Bend 6 14 19 117.48171 0.00000
50 Bend 9 10 15 111.26130 0.00000
51 Bend 9 10 16 107.12994 0.00000
52 Bend 9 10 17 109.51494 0.00000
53 Bend 9 11 20 116.60528 0.00000
54 Bend 9 11 21 116.38209 0.00000
55 Bend 10 9 11 117.87380 -0.00001
56 Bend 15 10 16 110.39516 0.00000
57 Bend 15 10 17 109.57936 0.00000
58 Bend 16 10 17 108.90194 0.00000
59 Bend 18 14 19 125.77999 0.00000
60 Bend 20 11 21 126.99458 0.00000
61 Bend 23 12 24 125.38182 0.00000
62 Torsion 1 2 3 4 2.06475 0.00000
63 Torsion 1 2 3 7 -178.54634 0.00000
64 Torsion 1 2 12 23 -30.29956 0.00000
65 Torsion 1 2 12 24 150.24075 0.00001
66 Torsion 1 6 5 4 2.80615 0.00000
67 Torsion 1 6 5 8 -177.32124 0.00000
68 Torsion 1 6 14 18 140.44832 0.00000
69 Torsion 1 6 14 19 -41.68026 0.00000
70 Torsion 1 9 10 15 100.00144 0.00000
71 Torsion 1 9 10 16 -20.74440 0.00000
72 Torsion 1 9 10 17 -138.70611 0.00000
73 Torsion 1 9 11 20 10.53638 0.00000
74 Torsion 1 9 11 21 -170.89998 0.00000
75 Torsion 2 1 6 5 -2.63577 0.00000
76 Torsion 2 1 6 14 177.17329 0.00000
77 Torsion 2 1 9 10 -77.63497 0.00000
78 Torsion 2 1 9 11 86.91945 0.00000
79 Torsion 2 3 4 5 -1.92256 -0.00001
80 Torsion 2 3 4 13 178.48694 0.00000
81 Torsion 3 2 1 6 0.16722 0.00001
82 Torsion 3 2 1 9 -179.70415 0.00000
83 Torsion 3 2 12 23 149.92028 -0.00001
84 Torsion 3 2 12 24 -29.53940 0.00000
85 Torsion 3 4 5 6 -0.41082 0.00001
86 Torsion 3 4 5 8 179.71999 0.00001
87 Torsion 3 4 13 22 -178.71821 -0.00001
88 Torsion 4 3 2 12 -178.15906 0.00000
89 Torsion 4 5 6 14 -177.01117 0.00000
90 Torsion 5 4 3 7 178.69072 0.00000
91 Torsion 5 4 13 22 1.70742 -0.00001
92 Torsion 5 6 1 9 177.23938 0.00000
93 Torsion 5 6 14 18 -39.72920 0.00000
94 Torsion 5 6 14 19 138.14222 0.00000
95 Torsion 6 1 2 12 -179.59714 0.00000
96 Torsion 6 1 9 10 102.50073 -0.00001
97 Torsion 6 1 9 11 -92.94485 -0.00001
98 Torsion 6 5 4 13 179.15418 0.00000
99 Torsion 7 3 2 12 1.22986 0.00000
100 Torsion 7 3 4 13 -0.89977 0.00000
101 Torsion 8 5 4 13 -0.71500 0.00000
102 Torsion 8 5 6 14 2.86145 0.00000
103 Torsion 9 1 2 12 0.53150 -0.00001
104 Torsion 9 1 6 14 -2.95156 0.00000
105 Torsion 10 9 11 20 176.01424 0.00000
106 Torsion 10 9 11 21 -5.42211 0.00000
107 Torsion 11 9 10 15 -64.38574 0.00000
108 Torsion 11 9 10 16 174.86842 0.00000
109 Torsion 11 9 10 17 56.90670 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.29666E-07
Largest S eigenvalue : 6.10932E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.30D-07 5.20D-07 5.37D-07 2.08D-06 4.10D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 12351.5
Time prior to 1st pass: 12351.5
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317963391 -2.44D+03 2.20D-05 3.69D-05 12376.8
d= 0,ls=0.0,diis 2 -1015.9318017902 -5.45D-06 3.92D-06 1.09D-06 12398.5
d= 0,ls=0.0,diis 3 -1015.9318014574 3.33D-07 2.94D-06 4.97D-06 12420.2
Total DFT energy = -1015.931801457375
One electron energy = -4216.890314725491
Coulomb energy = 1904.466480896132
Exchange-Corr. energy = -127.865705037226
Nuclear repulsion energy = 1424.357737409211
Numeric. integr. density = 132.000037542313
Total iterative time = 68.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023566D+01
MO Center= -3.9D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565247 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274029D+00
MO Center= 2.2D+00, -5.4D-02, -9.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.377510 14 N s 404 0.256986 18 O s
433 0.258127 19 O s 349 0.169136 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273135D+00
MO Center= -2.4D+00, 3.0D-01, 5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.376974 12 N s 530 0.258774 23 O s
559 0.254816 24 O s 291 0.162673 12 N s
534 0.153229 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262524D+00
MO Center= 4.6D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.399956 11 N s 491 0.250458 21 O s
462 0.239635 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130044D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505045 13 O s 320 0.349244 13 O s
312 -0.171465 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101660D+00
MO Center= 2.5D+00, -7.0D-02, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.354992 18 O s 433 -0.354610 19 O s
408 0.243606 18 O s 437 -0.243216 19 O s
347 -0.155025 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100275D+00
MO Center= -2.7D+00, 3.2D-01, 6.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.354942 24 O s 530 -0.352034 23 O s
534 -0.249532 23 O s 563 0.247708 24 O s
289 -0.151535 12 N py
Vector 25 Occ=2.000000D+00 E=-1.081030D+00
MO Center= 5.5D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350646 21 O s 462 -0.347501 20 O s
466 -0.256391 20 O s 495 0.253558 21 O s
260 0.203076 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015396D+00
MO Center= 9.8D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401964 9 N s 204 0.240885 9 N s
6 0.180058 1 C s
Vector 27 Occ=2.000000D+00 E=-9.413805D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221231 6 C s 35 0.213144 2 C s
122 0.185102 5 C s 64 0.179594 3 C s
200 -0.156940 9 N s
Vector 28 Occ=2.000000D+00 E=-8.767905D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262818 2 C s 151 -0.255662 6 C s
64 0.164860 3 C s 353 0.165471 14 N s
295 -0.163083 12 N s 122 -0.156141 5 C s
Vector 29 Occ=2.000000D+00 E=-8.347778D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.279059 4 C s 6 -0.179547 1 C s
122 0.172533 5 C s 64 0.169790 3 C s
Vector 30 Occ=2.000000D+00 E=-7.732720D-01
MO Center= -5.5D-03, 8.5D-01, -2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.191772 1 C s 258 -0.188907 11 N s
229 0.167829 10 C s
Vector 31 Occ=2.000000D+00 E=-7.699807D-01
MO Center= -2.3D-01, 1.2D+00, -5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.326890 10 C s 6 -0.173465 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563201D-01
MO Center= 5.0D-02, -1.5D+00, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.279960 5 C s 64 -0.261683 3 C s
345 -0.162112 14 N s
Vector 33 Occ=2.000000D+00 E=-6.988035D-01
MO Center= -4.5D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217728 4 C s 318 0.157776 13 O py
Vector 34 Occ=2.000000D+00 E=-6.489080D-01
MO Center= -2.3D-01, -5.9D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.144317 1 C py 287 -0.143682 12 N s
151 -0.137632 6 C s
Vector 35 Occ=2.000000D+00 E=-6.390909D-01
MO Center= 1.9D-01, -2.8D-01, -3.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218729 14 N s 408 -0.170549 18 O s
404 -0.166317 18 O s 437 -0.164947 19 O s
433 -0.160303 19 O s
Vector 36 Occ=2.000000D+00 E=-6.189402D-01
MO Center= 7.0D-02, -9.5D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154085 19 O s
Vector 37 Occ=2.000000D+00 E=-5.973155D-01
MO Center= -3.0D-01, -3.7D-01, -9.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.204848 9 N s 534 -0.173483 23 O s
266 -0.154970 11 N s 530 -0.150954 23 O s
Vector 38 Occ=2.000000D+00 E=-5.868070D-01
MO Center= 5.1D-01, 1.4D+00, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.319500 9 N s 466 -0.258420 20 O s
462 -0.237551 20 O s 258 0.233484 11 N s
495 -0.228765 21 O s 266 -0.206324 11 N s
491 -0.205325 21 O s 262 0.154326 11 N s
261 0.150783 11 N pz
Vector 39 Occ=2.000000D+00 E=-5.800187D-01
MO Center= 2.9D-02, -4.5D-03, -3.6D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.181907 9 N s 353 0.164364 14 N s
290 0.154322 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.734435D-01
MO Center= -7.8D-01, -2.9D-01, 4.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.208561 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.670146D-01
MO Center= 7.8D-02, 1.3D+00, 7.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271904 11 N px 255 0.179308 11 N px
263 0.165995 11 N px
Vector 42 Occ=2.000000D+00 E=-5.634196D-01
MO Center= 1.7D+00, -1.4D-01, -7.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.240688 14 N pz 435 0.170159 19 O py
408 -0.166514 18 O s 437 0.166375 19 O s
344 0.158410 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.584004D-01
MO Center= -1.9D+00, -7.0D-01, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238045 24 O s 559 0.200956 24 O s
288 0.182335 12 N px 560 -0.169843 24 O px
Vector 44 Occ=2.000000D+00 E=-5.544729D-01
MO Center= -5.4D-02, 1.6D+00, 3.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178271 21 O s 260 -0.150517 11 N py
Vector 45 Occ=2.000000D+00 E=-5.490852D-01
MO Center= 9.8D-01, -8.0D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.203130 14 N py 437 -0.187155 19 O s
408 0.163395 18 O s
Vector 46 Occ=2.000000D+00 E=-5.310082D-01
MO Center= 5.5D-02, -3.5D-01, 7.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.165108 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159242D-01
MO Center= -2.6D-01, 5.9D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.168529 20 O s 495 -0.165258 21 O s
260 0.156587 11 N py
Vector 48 Occ=2.000000D+00 E=-4.869373D-01
MO Center= -5.7D-01, -4.2D-01, -1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.154525 3 C py
Vector 49 Occ=2.000000D+00 E=-4.803363D-01
MO Center= -3.2D-01, -2.4D+00, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.229246 13 O pz 101 -0.212605 4 C s
16 -0.205692 1 C py 96 0.198889 4 C pz
323 0.199404 13 O pz 266 0.189125 11 N s
315 0.156171 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720828D-01
MO Center= -7.7D-02, -9.0D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.136516 3 C px 230 0.136955 10 C px
186 0.128905 8 H s
Vector 51 Occ=2.000000D+00 E=-4.574702D-01
MO Center= -3.7D-01, 1.1D+00, -7.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.193286 10 C px 370 -0.169721 15 H s
Vector 52 Occ=2.000000D+00 E=-4.437199D-01
MO Center= -2.0D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222526 10 C py 380 -0.204112 16 H s
390 0.172729 17 H s 266 0.170219 11 N s
227 0.159427 10 C py 235 0.151349 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360270D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.254861 13 O px 320 -0.221267 13 O s
321 0.200072 13 O px 313 0.178592 13 O px
94 -0.169326 4 C px 98 -0.161591 4 C px
Vector 54 Occ=2.000000D+00 E=-4.146085D-01
MO Center= -1.8D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.265302 11 N s 319 -0.223888 13 O pz
101 -0.212081 4 C s 323 -0.199412 13 O pz
16 -0.192650 1 C py 9 0.159276 1 C pz
154 0.155868 6 C pz 315 -0.152886 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.610718D-01
MO Center= 3.5D-02, -6.1D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.195475 18 O py 410 0.177402 18 O py
561 0.175021 24 O py 565 0.159850 24 O py
405 0.150276 18 O px
Vector 56 Occ=2.000000D+00 E=-3.569244D-01
MO Center= 2.2D+00, 1.7D-01, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.330741 1 C py 101 0.251553 4 C s
436 0.242680 19 O pz 160 -0.225026 6 C px
440 0.224829 19 O pz 407 -0.221801 18 O pz
411 -0.197473 18 O pz 432 0.167384 19 O pz
155 -0.164505 6 C s 435 0.157046 19 O py
Vector 57 Occ=2.000000D+00 E=-3.554509D-01
MO Center= -1.9D+00, 5.2D-01, 4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.226910 23 O pz 531 -0.212177 23 O px
537 0.210903 23 O pz 535 -0.199499 23 O px
529 0.157304 23 O pz
Vector 58 Occ=2.000000D+00 E=-3.526209D-01
MO Center= -1.4D+00, 3.8D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.225700 12 N s 562 0.213259 24 O pz
44 0.201841 2 C px 566 0.196602 24 O pz
16 0.188104 1 C py 434 0.176084 19 O px
45 -0.174243 2 C py 438 0.163268 19 O px
533 -0.162853 23 O pz
Vector 59 Occ=2.000000D+00 E=-3.500517D-01
MO Center= 9.3D-01, 2.3D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.229890 19 O px 438 0.214543 19 O px
160 -0.173732 6 C px 430 0.161021 19 O px
407 -0.152871 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.447907D-01
MO Center= 4.5D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.407724 9 N s 494 0.283437 21 O pz
498 0.257711 21 O pz 16 -0.219961 1 C py
465 0.212927 20 O pz 490 0.198741 21 O pz
469 0.184047 20 O pz 101 -0.182485 4 C s
461 0.152669 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361270D-01
MO Center= -5.2D-01, -2.0D-02, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.222449 24 O py 565 0.200763 24 O py
531 0.183690 23 O px 535 0.172240 23 O px
406 -0.169434 18 O py 557 0.154852 24 O py
410 -0.150544 18 O py
Vector 62 Occ=2.000000D+00 E=-3.280474D-01
MO Center= 3.6D-01, 2.0D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.286457 20 O px 492 -0.285057 21 O px
467 0.260153 20 O px 496 -0.258026 21 O px
459 0.197162 20 O px 488 -0.196152 21 O px
101 -0.162648 4 C s 208 0.152483 9 N s
Vector 63 Occ=2.000000D+00 E=-3.203204D-01
MO Center= 1.3D-01, -6.8D-01, -2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.164412 5 C pz 434 -0.157332 19 O px
266 0.155260 11 N s 38 -0.153926 2 C pz
438 -0.151353 19 O px
Vector 64 Occ=2.000000D+00 E=-3.180610D-01
MO Center= 3.0D-01, 7.8D-01, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.239615 20 O py 266 -0.213893 11 N s
468 0.213188 20 O py 494 -0.209304 21 O pz
10 0.201639 1 C s 498 -0.196848 21 O pz
460 0.168254 20 O py 208 0.163307 9 N s
469 0.163209 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.975675D-01
MO Center= 9.3D-02, 1.3D+00, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.318486 9 N px 205 0.311661 9 N px
197 0.214545 9 N px 11 -0.166108 1 C px
Vector 66 Occ=2.000000D+00 E=-2.921128D-01
MO Center= 1.8D-02, -4.4D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.179511 1 C pz 319 0.172078 13 O pz
494 -0.169653 21 O pz 323 0.165069 13 O pz
498 -0.162302 21 O pz 464 0.154774 20 O py
13 0.151076 1 C pz
Vector 67 Occ=0.000000D+00 E=-1.328107D-01
MO Center= -8.9D-01, -5.1D-01, 2.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.298411 1 C py 101 0.222885 4 C s
294 -0.220818 12 N pz 290 -0.195763 12 N pz
129 -0.192143 5 C pz 266 -0.190009 11 N s
71 0.181889 3 C pz 537 0.178034 23 O pz
566 0.172091 24 O pz 133 -0.169336 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.250515D-01
MO Center= 7.6D-01, -1.1D-01, -4.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.241085 14 N pz 13 -0.223398 1 C pz
348 0.209520 14 N pz 16 -0.205235 1 C py
101 -0.187483 4 C s 411 -0.187781 18 O pz
440 -0.175044 19 O pz 351 0.170024 14 N py
210 -0.168082 9 N py 294 0.164865 12 N pz
Vector 69 Occ=0.000000D+00 E=-6.552902D-02
MO Center= 4.8D-01, 1.6D+00, 9.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.457848 14 N s 263 0.408826 11 N px
259 0.345355 11 N px 160 -0.264721 6 C px
496 -0.249471 21 O px 295 -0.244768 12 N s
467 -0.242792 20 O px 255 0.231261 11 N px
492 -0.212741 21 O px 392 -0.206974 17 H s
Vector 70 Occ=0.000000D+00 E=-6.172556D-02
MO Center= 2.6D-01, -7.7D-01, -2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.369926 1 C py 17 -0.355115 1 C pz
100 -0.337748 4 C pz 162 0.293963 6 C pz
208 -0.285774 9 N s 266 0.273845 11 N s
160 -0.257340 6 C px 158 0.237038 6 C pz
13 -0.235387 1 C pz 96 -0.235416 4 C pz
Vector 71 Occ=0.000000D+00 E=-5.513108D-02
MO Center= -6.1D-01, -8.2D-01, -9.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.481318 6 C pz 133 -0.468316 5 C pz
42 -0.343080 2 C pz 46 -0.305655 2 C pz
353 0.303669 14 N s 129 -0.268914 5 C pz
158 0.251255 6 C pz 38 -0.224546 2 C pz
294 0.221753 12 N pz 75 0.197966 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.073634D-02
MO Center= 9.1D-01, -4.6D+00, -7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.228563 8 H s 518 1.071940 22 H s
131 -0.885251 5 C px 101 -0.672087 4 C s
517 0.626925 22 H s 160 0.553447 6 C px
103 0.513524 4 C py 295 -0.509019 12 N s
44 -0.449049 2 C px 97 -0.421137 4 C s
Vector 73 Occ=0.000000D+00 E=-1.194950D-02
MO Center= -8.8D-01, 5.1D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.156294 10 C s 382 -2.139087 16 H s
178 -1.268479 7 H s 208 -1.257819 9 N s
233 1.082070 10 C s 73 -0.980621 3 C px
160 -0.845734 6 C px 353 0.834817 14 N s
44 0.797647 2 C px 392 -0.746339 17 H s
Vector 74 Occ=0.000000D+00 E= 2.316749D-03
MO Center= 6.6D-01, -2.1D+00, -8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.604596 8 H s 131 -2.864571 5 C px
178 -2.571104 7 H s 73 -2.529007 3 C px
16 -2.315939 1 C py 101 -1.906176 4 C s
15 -1.705989 1 C px 208 1.577625 9 N s
237 -1.559671 10 C s 160 1.520723 6 C px
Vector 75 Occ=0.000000D+00 E= 6.153602D-03
MO Center= -2.3D+00, -1.9D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.988857 7 H s 73 2.765249 3 C px
72 -1.510759 3 C s 44 -1.385917 2 C px
15 1.377530 1 C px 101 -1.169746 4 C s
382 -1.144635 16 H s 353 1.056325 14 N s
131 1.014019 5 C px 74 0.979961 3 C py
Vector 76 Occ=0.000000D+00 E= 1.104715D-02
MO Center= 2.3D-01, 4.4D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.786374 10 C s 188 3.224323 8 H s
160 2.735602 6 C px 131 -2.633293 5 C px
353 -1.845334 14 N s 372 -1.526217 15 H s
392 -1.448249 17 H s 295 -1.386210 12 N s
103 -1.344919 4 C py 518 -1.332050 22 H s
Vector 77 Occ=0.000000D+00 E= 2.729430D-02
MO Center= 2.8D-01, 7.5D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.075557 16 H s 295 2.350975 12 N s
208 -2.105276 9 N s 17 2.070806 1 C pz
392 -1.871511 17 H s 46 -1.510420 2 C pz
160 -1.472865 6 C px 211 -1.389916 9 N pz
269 -1.341373 11 N pz 372 -1.190940 15 H s
Vector 78 Occ=0.000000D+00 E= 3.316579D-02
MO Center= -3.5D-01, 6.1D-01, -8.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.922532 2 C px 160 2.843666 6 C px
295 2.795955 12 N s 392 2.515950 17 H s
372 -1.987445 15 H s 353 -1.962818 14 N s
45 -1.887657 2 C py 178 1.571740 7 H s
188 -1.547334 8 H s 103 -1.019715 4 C py
Vector 79 Occ=0.000000D+00 E= 3.791283D-02
MO Center= -6.0D-01, -1.7D-01, -6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.294198 15 H s 16 1.900478 1 C py
162 1.810992 6 C pz 382 -1.594689 16 H s
101 1.562509 4 C s 133 -1.536573 5 C pz
295 -1.290432 12 N s 208 -1.166961 9 N s
46 1.139796 2 C pz 45 1.042829 2 C py
Vector 80 Occ=0.000000D+00 E= 5.023129D-02
MO Center= -4.0D-01, 4.0D-02, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.446614 10 C s 103 3.677248 4 C py
44 -3.272442 2 C px 101 -3.124935 4 C s
132 -2.942271 5 C py 16 -2.853932 1 C py
188 -2.270372 8 H s 15 2.219466 1 C px
518 2.048217 22 H s 372 -1.975317 15 H s
Vector 81 Occ=0.000000D+00 E= 5.605635D-02
MO Center= 3.6D-01, -2.4D+00, -9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.553211 6 C px 15 -2.786790 1 C px
132 2.597480 5 C py 518 2.456582 22 H s
103 2.425258 4 C py 372 2.327470 15 H s
44 2.233288 2 C px 392 -2.240161 17 H s
208 1.876352 9 N s 237 -1.821835 10 C s
Vector 82 Occ=0.000000D+00 E= 6.049057D-02
MO Center= 2.5D-01, -6.3D-01, -8.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.111027 6 C px 353 -3.359278 14 N s
188 -3.248482 8 H s 208 2.891563 9 N s
16 -2.770225 1 C py 237 2.761604 10 C s
392 -2.608860 17 H s 15 -2.575692 1 C px
178 -2.318737 7 H s 43 2.139351 2 C s
Vector 83 Occ=0.000000D+00 E= 6.756070D-02
MO Center= -8.5D-01, -1.1D+00, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.931726 1 C py 237 -3.810787 10 C s
295 -3.828203 12 N s 266 -3.392681 11 N s
101 3.224199 4 C s 103 3.054781 4 C py
162 2.987917 6 C pz 44 -2.954420 2 C px
46 2.746224 2 C pz 17 -2.554028 1 C pz
Vector 84 Occ=0.000000D+00 E= 7.112920D-02
MO Center= -1.0D-01, -8.7D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.729706 1 C py 295 -3.258026 12 N s
353 1.981031 14 N s 103 1.938454 4 C py
372 -1.925833 15 H s 101 1.883336 4 C s
208 -1.814319 9 N s 46 1.804562 2 C pz
162 1.609104 6 C pz 132 1.536736 5 C py
Vector 85 Occ=0.000000D+00 E= 7.432726D-02
MO Center= 1.2D-01, -1.2D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.806826 5 C py 295 -3.022515 12 N s
188 2.924469 8 H s 266 -2.846619 11 N s
44 -2.545096 2 C px 16 2.452821 1 C py
101 2.401854 4 C s 392 2.329348 17 H s
382 -2.252212 16 H s 161 -2.184068 6 C py
Vector 86 Occ=0.000000D+00 E= 8.184333D-02
MO Center= -2.5D-02, 1.6D-01, -4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.462750 1 C py 160 -4.579396 6 C px
208 -3.268808 9 N s 101 2.953822 4 C s
73 -2.372684 3 C px 178 -2.300843 7 H s
382 2.257598 16 H s 132 2.162048 5 C py
103 2.004218 4 C py 43 -1.664381 2 C s
Vector 87 Occ=0.000000D+00 E= 8.749379D-02
MO Center= -2.1D-02, -1.1D+00, -8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.423617 10 C s 16 -5.185976 1 C py
101 -4.088973 4 C s 208 -3.214948 9 N s
104 2.675221 4 C pz 266 2.411780 11 N s
239 -2.016549 10 C py 17 1.852449 1 C pz
269 -1.687190 11 N pz 210 -1.654708 9 N py
Vector 88 Occ=0.000000D+00 E= 8.979697D-02
MO Center= -7.9D-01, -1.0D+00, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 4.358614 12 N s 353 -4.165935 14 N s
131 -4.003304 5 C px 160 3.506984 6 C px
188 3.352327 8 H s 162 -3.190015 6 C pz
567 -3.022011 24 O s 237 -3.002262 10 C s
208 2.837978 9 N s 133 2.577604 5 C pz
Vector 89 Occ=0.000000D+00 E= 9.410408D-02
MO Center= 3.2D-01, -1.2D+00, -6.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.599127 1 C py 101 7.537425 4 C s
353 -7.446792 14 N s 266 -6.846066 11 N s
188 -6.383125 8 H s 103 6.224756 4 C py
208 -6.113849 9 N s 131 4.833508 5 C px
44 4.707492 2 C px 161 3.741394 6 C py
Vector 90 Occ=0.000000D+00 E= 9.850870D-02
MO Center= -5.8D-01, -2.0D-01, -8.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.161825 10 C s 15 -6.009813 1 C px
16 -5.802411 1 C py 73 -4.698789 3 C px
101 -4.646241 4 C s 178 -4.597910 7 H s
131 -4.377594 5 C px 160 4.107838 6 C px
74 -3.958391 3 C py 44 3.399607 2 C px
Vector 91 Occ=0.000000D+00 E= 1.032425D-01
MO Center= 2.0D-01, -1.2D+00, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.191218 5 C px 73 6.695821 3 C px
178 5.717794 7 H s 188 -5.335462 8 H s
160 -3.803301 6 C px 74 3.345378 3 C py
102 -3.260604 4 C px 15 3.180997 1 C px
16 3.046857 1 C py 208 -2.952831 9 N s
Vector 92 Occ=0.000000D+00 E= 1.071716D-01
MO Center= 2.8D-01, 9.7D-02, -7.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.881858 18 O s 266 4.311074 11 N s
237 -3.066048 10 C s 101 -2.992441 4 C s
353 -2.992464 14 N s 295 2.964593 12 N s
354 -2.706751 14 N px 46 -2.528472 2 C pz
355 2.413355 14 N py 16 -2.343548 1 C py
Vector 93 Occ=0.000000D+00 E= 1.109189D-01
MO Center= -8.8D-01, -1.2D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.261683 10 C s 16 5.603120 1 C py
101 5.140493 4 C s 266 -4.497594 11 N s
74 4.474913 3 C py 178 4.087764 7 H s
211 4.020401 9 N pz 295 3.889523 12 N s
73 3.726678 3 C px 103 -3.699067 4 C py
Vector 94 Occ=0.000000D+00 E= 1.151204D-01
MO Center= -6.2D-01, -7.4D-01, -3.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.367308 10 C s 131 -6.195674 5 C px
101 -6.068018 4 C s 160 5.697313 6 C px
178 5.444156 7 H s 188 5.030630 8 H s
208 -4.722381 9 N s 14 -4.475658 1 C s
266 4.016256 11 N s 295 -3.914765 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168088D-01
MO Center= -2.2D-01, 3.7D-01, -4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.553849 10 C s 266 -3.983968 11 N s
268 3.893472 11 N py 382 -3.744303 16 H s
295 -3.607439 12 N s 499 -3.202486 21 O s
211 3.107036 9 N pz 17 2.835073 1 C pz
45 2.825267 2 C py 103 2.741479 4 C py
Vector 96 Occ=0.000000D+00 E= 1.228302D-01
MO Center= 4.2D-01, 6.4D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.306672 14 N s 470 5.131204 20 O s
237 -4.869528 10 C s 268 4.884164 11 N py
101 4.456243 4 C s 160 -4.257595 6 C px
16 4.227405 1 C py 15 3.617550 1 C px
499 -3.505144 21 O s 266 -2.939888 11 N s
Vector 97 Occ=0.000000D+00 E= 1.302599D-01
MO Center= -3.5D-01, 9.6D-01, -7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.663178 9 N s 17 -7.881212 1 C pz
16 -7.129486 1 C py 46 6.196675 2 C pz
266 -5.426982 11 N s 162 5.302621 6 C pz
382 -4.957591 16 H s 101 -4.836934 4 C s
75 -4.427821 3 C pz 372 4.163108 15 H s
Vector 98 Occ=0.000000D+00 E= 1.342366D-01
MO Center= 1.8D-01, 5.3D-01, -6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.004095 1 C py 101 16.221944 4 C s
237 -9.745132 10 C s 160 -8.148778 6 C px
208 -8.008745 9 N s 266 -6.824292 11 N s
132 6.678317 5 C py 159 -4.922539 6 C s
14 4.504322 1 C s 43 -4.355476 2 C s
Vector 99 Occ=0.000000D+00 E= 1.358507D-01
MO Center= -1.1D+00, -5.7D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.797546 2 C px 567 -5.846867 24 O s
15 -5.277927 1 C px 73 -5.111652 3 C px
103 -5.032377 4 C py 45 -4.688212 2 C py
132 4.516798 5 C py 538 4.495440 23 O s
237 4.460032 10 C s 296 -4.425582 12 N px
Vector 100 Occ=0.000000D+00 E= 1.369164D-01
MO Center= -2.2D-01, 6.3D-01, -7.0D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.687363 11 N s 16 -11.722160 1 C py
101 -11.773738 4 C s 208 -7.435634 9 N s
382 5.492267 16 H s 44 -5.377014 2 C px
162 4.705627 6 C pz 237 4.521261 10 C s
269 -4.485635 11 N pz 159 4.441697 6 C s
Vector 101 Occ=0.000000D+00 E= 1.470528D-01
MO Center= -5.2D-01, 7.7D-01, -4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.899033 1 C py 160 -10.897469 6 C px
208 -10.322382 9 N s 353 8.578449 14 N s
101 8.267885 4 C s 15 7.469979 1 C px
237 -7.096379 10 C s 74 4.727958 3 C py
43 -4.383946 2 C s 131 4.226295 5 C px
Vector 102 Occ=0.000000D+00 E= 1.490554D-01
MO Center= -3.9D-01, -3.4D-01, -4.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.540119 1 C py 101 10.429267 4 C s
44 9.123773 2 C px 15 -7.936304 1 C px
237 -7.575826 10 C s 132 7.152397 5 C py
102 5.933518 4 C px 266 -5.893556 11 N s
160 5.428514 6 C px 159 -5.386202 6 C s
Vector 103 Occ=0.000000D+00 E= 1.553504D-01
MO Center= -2.3D-01, -4.3D-01, 4.0D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.373950 14 N s 44 -6.601107 2 C px
160 -5.791030 6 C px 15 4.880106 1 C px
131 4.860486 5 C px 188 -4.717478 8 H s
295 -4.420168 12 N s 268 4.163400 11 N py
73 4.131300 3 C px 103 4.012864 4 C py
Vector 104 Occ=0.000000D+00 E= 1.557211D-01
MO Center= 4.4D-01, 3.0D-01, 6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.347051 14 N s 208 -9.428456 9 N s
266 8.063887 11 N s 237 -7.490272 10 C s
499 -5.077303 21 O s 470 5.046503 20 O s
269 -4.423671 11 N pz 44 4.334546 2 C px
160 -4.051868 6 C px 16 3.590851 1 C py
Vector 105 Occ=0.000000D+00 E= 1.581030D-01
MO Center= 1.8D-01, 5.9D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 7.101580 2 C py 16 -6.654275 1 C py
74 -5.581189 3 C py 101 -5.549003 4 C s
441 -5.312279 19 O s 392 -4.590208 17 H s
43 4.358836 2 C s 266 4.363586 11 N s
353 4.168744 14 N s 132 -4.021046 5 C py
Vector 106 Occ=0.000000D+00 E= 1.662053D-01
MO Center= -2.9D-01, 2.4D-01, -3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.673644 1 C py 101 14.585775 4 C s
295 -10.330600 12 N s 266 -10.263989 11 N s
74 8.291652 3 C py 132 7.959484 5 C py
160 -5.794701 6 C px 103 -5.179330 4 C py
237 -5.161290 10 C s 441 -4.973317 19 O s
Vector 107 Occ=0.000000D+00 E= 1.719002D-01
MO Center= 8.1D-01, 2.9D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.062591 18 O s 46 -5.772496 2 C pz
538 -4.917550 23 O s 266 4.297473 11 N s
237 -4.274167 10 C s 355 4.270347 14 N py
208 -4.185207 9 N s 441 -4.147933 19 O s
295 3.740157 12 N s 354 -3.600039 14 N px
Vector 108 Occ=0.000000D+00 E= 1.780379D-01
MO Center= -6.7D-01, -1.4D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.935177 6 C px 208 11.263593 9 N s
353 -10.991774 14 N s 266 -9.418254 11 N s
17 -5.900383 1 C pz 211 4.906473 9 N pz
15 -4.650809 1 C px 268 3.879049 11 N py
412 3.738078 18 O s 45 -3.559948 2 C py
Vector 109 Occ=0.000000D+00 E= 1.809945D-01
MO Center= -6.1D-01, -7.9D-01, -3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.671214 12 N s 44 15.694271 2 C px
45 -10.197685 2 C py 46 -9.191167 2 C pz
74 7.193167 3 C py 17 6.950684 1 C pz
16 6.430962 1 C py 159 -6.276903 6 C s
103 -6.027928 4 C py 538 -5.876549 23 O s
Vector 110 Occ=0.000000D+00 E= 1.821037D-01
MO Center= -5.6D-02, -1.2D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.760070 11 N s 295 -11.760200 12 N s
16 -10.642909 1 C py 101 -9.962990 4 C s
103 -9.355716 4 C py 44 -7.849971 2 C px
237 7.453802 10 C s 131 -5.388833 5 C px
208 -5.153288 9 N s 188 4.453693 8 H s
Vector 111 Occ=0.000000D+00 E= 1.851764D-01
MO Center= -3.1D-01, -6.7D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.567338 1 C py 208 -11.106801 9 N s
17 10.188137 1 C pz 160 -9.850648 6 C px
15 9.355532 1 C px 101 8.671512 4 C s
46 -6.743670 2 C pz 44 -6.438459 2 C px
295 -5.285800 12 N s 162 -5.171690 6 C pz
Vector 112 Occ=0.000000D+00 E= 1.864713D-01
MO Center= -2.8D-01, -5.9D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.245468 14 N s 160 -9.638016 6 C px
162 8.876901 6 C pz 161 -6.338621 6 C py
17 -6.031891 1 C pz 441 -5.309944 19 O s
132 4.971075 5 C py 43 -4.446388 2 C s
74 4.234357 3 C py 103 -4.111273 4 C py
Vector 113 Occ=0.000000D+00 E= 1.965564D-01
MO Center= -1.4D-01, 6.2D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.109180 10 C s 266 13.219274 11 N s
160 11.898576 6 C px 101 -11.816491 4 C s
353 -11.533359 14 N s 208 -11.264736 9 N s
16 -11.160874 1 C py 162 -8.079281 6 C pz
132 -6.281262 5 C py 17 5.962997 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085451D-01
MO Center= 6.1D-01, -3.2D-01, -7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.240701 1 C py 101 19.455458 4 C s
353 -16.786341 14 N s 266 -12.215865 11 N s
237 -11.177482 10 C s 132 8.695632 5 C py
72 8.076436 3 C s 295 -7.904181 12 N s
14 7.467524 1 C s 268 7.371288 11 N py
Vector 115 Occ=0.000000D+00 E= 2.100616D-01
MO Center= 3.3D-01, 3.4D-03, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.624454 1 C py 160 -5.847071 6 C px
208 -5.491002 9 N s 101 4.877983 4 C s
15 4.206696 1 C px 355 -3.827681 14 N py
74 3.723369 3 C py 412 -3.400452 18 O s
237 -3.070685 10 C s 353 3.058443 14 N s
Vector 116 Occ=0.000000D+00 E= 2.139512D-01
MO Center= -1.0D-01, -1.6D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.491872 1 C pz 295 -6.389502 12 N s
16 -6.341299 1 C py 46 -5.696695 2 C pz
101 -5.303264 4 C s 353 5.208742 14 N s
266 5.149411 11 N s 162 -5.064147 6 C pz
44 -4.662431 2 C px 160 -4.263717 6 C px
Vector 117 Occ=0.000000D+00 E= 2.188651D-01
MO Center= 2.5D-01, -6.7D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.623566 2 C px 295 10.363625 12 N s
15 -7.022487 1 C px 16 6.204607 1 C py
45 -5.888068 2 C py 159 -5.301488 6 C s
188 -5.084762 8 H s 131 5.021970 5 C px
567 -4.862724 24 O s 160 4.510563 6 C px
Vector 118 Occ=0.000000D+00 E= 2.244758D-01
MO Center= -3.5D-02, -3.9D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.771190 1 C py 101 12.885690 4 C s
44 8.869696 2 C px 266 -8.344006 11 N s
74 7.277444 3 C py 353 6.969997 14 N s
159 -6.222149 6 C s 237 -6.146777 10 C s
162 5.487951 6 C pz 208 -4.909175 9 N s
Vector 119 Occ=0.000000D+00 E= 2.275050D-01
MO Center= 3.8D-02, -1.3D-01, -4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.370518 1 C pz 46 -7.373434 2 C pz
266 6.862592 11 N s 15 5.738836 1 C px
16 -5.461464 1 C py 160 -4.675353 6 C px
538 -4.548536 23 O s 297 4.520555 12 N py
73 -4.413400 3 C px 211 -4.368054 9 N pz
Vector 120 Occ=0.000000D+00 E= 2.316132D-01
MO Center= -3.6D-01, 4.4D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.593293 14 N s 237 8.485076 10 C s
160 -8.317244 6 C px 16 -6.329780 1 C py
470 -4.948153 20 O s 161 -4.893676 6 C py
17 -4.690553 1 C pz 295 4.587461 12 N s
162 4.505485 6 C pz 101 -4.459382 4 C s
Vector 121 Occ=0.000000D+00 E= 2.393971D-01
MO Center= -2.0D-01, -1.8D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.233221 6 C px 16 -9.907208 1 C py
353 -9.236869 14 N s 15 -8.868683 1 C px
101 -7.612734 4 C s 131 -6.744340 5 C px
43 5.937554 2 C s 161 4.820251 6 C py
295 -3.835183 12 N s 44 3.550396 2 C px
Vector 122 Occ=0.000000D+00 E= 2.428426D-01
MO Center= -6.0D-01, -1.1D+00, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.877999 1 C py 237 -12.395443 10 C s
101 11.112890 4 C s 45 9.463324 2 C py
103 8.506706 4 C py 132 6.909176 5 C py
208 -6.188523 9 N s 297 -5.606376 12 N py
162 4.750997 6 C pz 74 -4.340405 3 C py
Vector 123 Occ=0.000000D+00 E= 2.500104D-01
MO Center= -6.2D-01, 2.4D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.266365 2 C px 16 11.333533 1 C py
101 11.228220 4 C s 15 -10.332959 1 C px
237 -9.141663 10 C s 73 -7.028258 3 C px
132 5.720800 5 C py 266 -5.563251 11 N s
72 4.959167 3 C s 17 -4.733621 1 C pz
Vector 124 Occ=0.000000D+00 E= 2.520940D-01
MO Center= -6.9D-01, -9.3D-02, 8.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.507559 1 C pz 237 8.545091 10 C s
162 -8.038553 6 C pz 297 -7.807408 12 N py
538 7.091488 23 O s 295 -7.007760 12 N s
16 -6.177810 1 C py 160 5.757822 6 C px
101 -5.586130 4 C s 45 5.406090 2 C py
Vector 125 Occ=0.000000D+00 E= 2.579471D-01
MO Center= 3.2D-01, -5.9D-01, 3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.536092 11 N s 237 -9.685407 10 C s
132 -9.198687 5 C py 101 -8.176896 4 C s
16 -7.809399 1 C py 17 -6.127596 1 C pz
43 6.017109 2 C s 159 5.299817 6 C s
161 5.163997 6 C py 74 -4.927933 3 C py
Vector 126 Occ=0.000000D+00 E= 2.600459D-01
MO Center= 2.0D-02, -2.6D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.513562 1 C py 101 26.069677 4 C s
208 -21.124196 9 N s 17 14.998754 1 C pz
160 -12.829638 6 C px 74 10.746517 3 C py
15 10.645759 1 C px 132 10.669038 5 C py
237 -10.659635 10 C s 46 -10.184832 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.620520D-01
MO Center= -2.3D-01, -8.8D-01, -9.5D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.027124 1 C py 101 10.039075 4 C s
295 -9.624549 12 N s 266 -8.754692 11 N s
15 -6.726083 1 C px 45 6.112100 2 C py
237 -6.098896 10 C s 132 5.667266 5 C py
131 -5.375081 5 C px 102 4.915810 4 C px
Vector 128 Occ=0.000000D+00 E= 2.692124D-01
MO Center= -2.1D-01, 3.9D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 16.197550 10 C s 208 -10.325573 9 N s
266 8.554825 11 N s 295 7.272884 12 N s
44 6.245689 2 C px 15 -5.904381 1 C px
233 5.404929 10 C s 101 -4.207552 4 C s
161 -4.018930 6 C py 160 3.839612 6 C px
Vector 129 Occ=0.000000D+00 E= 2.764304D-01
MO Center= -3.2D-01, 2.1D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 17.732360 1 C pz 46 -13.636737 2 C pz
162 -11.343122 6 C pz 295 10.490679 12 N s
353 -8.402043 14 N s 237 -8.300063 10 C s
16 8.100650 1 C py 101 7.571379 4 C s
266 -7.320074 11 N s 15 6.629719 1 C px
Vector 130 Occ=0.000000D+00 E= 2.796064D-01
MO Center= 1.6D-01, -9.0D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.986412 9 N s 44 -5.038440 2 C px
297 4.468711 12 N py 499 4.408800 21 O s
16 -4.332528 1 C py 104 4.011796 4 C pz
266 -3.981413 11 N s 131 3.937427 5 C px
15 3.906002 1 C px 103 -3.708179 4 C py
Vector 131 Occ=0.000000D+00 E= 2.871977D-01
MO Center= -1.0D-01, 2.8D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.478176 9 N s 353 14.940728 14 N s
15 -14.609941 1 C px 16 -13.401560 1 C py
101 -11.899709 4 C s 161 -9.774918 6 C py
131 -7.915388 5 C px 160 7.155969 6 C px
233 -6.527304 10 C s 73 -6.391832 3 C px
Vector 132 Occ=0.000000D+00 E= 2.901397D-01
MO Center= 2.5D-01, -6.4D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.314692 9 N s 161 -9.383788 6 C py
355 8.192059 14 N py 16 -7.709462 1 C py
14 -7.280987 1 C s 101 -7.252743 4 C s
353 7.250241 14 N s 441 -6.953596 19 O s
72 -6.758254 3 C s 73 6.359757 3 C px
Vector 133 Occ=0.000000D+00 E= 2.928621D-01
MO Center= 6.4D-01, 1.4D-02, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.286758 14 N s 16 7.422372 1 C py
208 -6.410582 9 N s 155 -5.304096 6 C s
101 4.887742 4 C s 354 -4.555330 14 N px
159 -4.350200 6 C s 238 3.754847 10 C px
324 3.329670 13 O s 15 -3.276331 1 C px
Vector 134 Occ=0.000000D+00 E= 2.950047D-01
MO Center= -2.4D-01, -1.7D+00, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.716900 5 C px 73 12.047893 3 C px
102 -9.004338 4 C px 266 9.002977 11 N s
160 -8.784748 6 C px 208 -7.970040 9 N s
188 -7.826784 8 H s 15 7.313434 1 C px
44 -6.272172 2 C px 103 5.104302 4 C py
Vector 135 Occ=0.000000D+00 E= 2.987024D-01
MO Center= -1.1D+00, -6.4D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.781323 1 C py 101 15.662092 4 C s
208 -13.760152 9 N s 15 13.503017 1 C px
295 12.269026 12 N s 160 -10.652697 6 C px
43 -8.891839 2 C s 266 -7.300704 11 N s
74 6.668642 3 C py 237 -5.998568 10 C s
Vector 136 Occ=0.000000D+00 E= 3.018559D-01
MO Center= 3.5D-01, -4.9D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.897560 14 N s 15 -5.723125 1 C px
44 5.443942 2 C px 160 5.151406 6 C px
355 -4.765060 14 N py 46 -4.259228 2 C pz
298 4.105274 12 N pz 210 4.068389 9 N py
412 -3.920541 18 O s 354 -3.716548 14 N px
Vector 137 Occ=0.000000D+00 E= 3.126008D-01
MO Center= 9.5D-01, 4.8D-01, -6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.461049 14 N s 101 7.166325 4 C s
266 -6.687252 11 N s 16 6.573971 1 C py
237 -4.225219 10 C s 74 3.850749 3 C py
269 3.689135 11 N pz 159 -3.669054 6 C s
45 -3.336385 2 C py 267 3.332638 11 N px
Vector 138 Occ=0.000000D+00 E= 3.141560D-01
MO Center= -2.2D-01, -1.5D-01, 4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.981290 9 N s 266 -16.849781 11 N s
16 -15.269029 1 C py 160 9.429811 6 C px
15 -8.610651 1 C px 296 -7.786569 12 N px
161 6.933939 6 C py 45 6.781344 2 C py
101 -6.469391 4 C s 43 6.418011 2 C s
Vector 139 Occ=0.000000D+00 E= 3.157735D-01
MO Center= -6.7D-01, 6.0D-01, 5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.558381 9 N s 295 9.687955 12 N s
237 -8.634865 10 C s 296 6.957576 12 N px
39 -6.130383 2 C s 160 -6.044313 6 C px
15 5.557651 1 C px 43 -5.358519 2 C s
44 -5.279486 2 C px 16 4.453143 1 C py
Vector 140 Occ=0.000000D+00 E= 3.177359D-01
MO Center= 2.2D-01, -3.2D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.179763 11 N s 208 -11.289101 9 N s
295 -9.786985 12 N s 101 -8.585630 4 C s
210 -7.649387 9 N py 16 -6.894581 1 C py
324 6.639097 13 O s 45 5.991683 2 C py
354 5.589229 14 N px 73 -5.522548 3 C px
Vector 141 Occ=0.000000D+00 E= 3.232252D-01
MO Center= 2.9D-01, 6.4D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.886816 11 N s 208 -21.699742 9 N s
211 -10.743103 9 N pz 269 -9.446906 11 N pz
17 9.005462 1 C pz 237 -6.750590 10 C s
162 -6.512803 6 C pz 44 -6.047115 2 C px
15 5.263188 1 C px 356 4.842007 14 N pz
Vector 142 Occ=0.000000D+00 E= 3.255281D-01
MO Center= 3.5D-01, 4.1D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 33.435496 11 N s 208 -12.222170 9 N s
161 -12.018117 6 C py 101 -10.824512 4 C s
211 -9.709143 9 N pz 268 -9.695148 11 N py
15 -7.942361 1 C px 103 -7.619278 4 C py
44 6.052319 2 C px 470 -6.071124 20 O s
Vector 143 Occ=0.000000D+00 E= 3.317016D-01
MO Center= 1.0D-01, 1.4D+00, 7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -9.959186 10 C s 266 9.988745 11 N s
295 7.276894 12 N s 211 -5.127430 9 N pz
44 4.387363 2 C px 240 -4.257120 10 C pz
131 -4.103429 5 C px 208 -4.045059 9 N s
160 3.898080 6 C px 353 3.890443 14 N s
Vector 144 Occ=0.000000D+00 E= 3.361937D-01
MO Center= -5.1D-01, 1.3D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.503788 9 N py 237 -12.332603 10 C s
353 9.573611 14 N s 101 8.949381 4 C s
266 -8.238926 11 N s 45 8.107309 2 C py
160 -7.899266 6 C px 10 7.792231 1 C s
208 -7.452349 9 N s 73 -6.198796 3 C px
Vector 145 Occ=0.000000D+00 E= 3.406518D-01
MO Center= -5.2D-01, -8.5D-01, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.641677 3 C py 15 4.971178 1 C px
295 -4.733228 12 N s 162 -4.501774 6 C pz
17 4.357351 1 C pz 160 -4.271262 6 C px
353 -4.251990 14 N s 355 -4.069339 14 N py
441 4.076150 19 O s 131 3.910698 5 C px
Vector 146 Occ=0.000000D+00 E= 3.474220D-01
MO Center= 8.2D-01, -2.3D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 35.048592 11 N s 101 -23.418644 4 C s
16 -20.610403 1 C py 160 15.670459 6 C px
211 -9.712644 9 N pz 14 -8.983629 1 C s
441 -8.595052 19 O s 15 -7.588925 1 C px
208 -7.551317 9 N s 43 7.284995 2 C s
Vector 147 Occ=0.000000D+00 E= 3.495420D-01
MO Center= -2.6D-01, -2.1D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.098592 1 C py 101 26.186264 4 C s
266 -23.849177 11 N s 237 -15.217609 10 C s
159 -10.528408 6 C s 44 9.812871 2 C px
132 7.910881 5 C py 353 7.812875 14 N s
103 7.656478 4 C py 15 -7.613188 1 C px
Vector 148 Occ=0.000000D+00 E= 3.555606D-01
MO Center= 7.7D-01, -2.7D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.755202 1 C py 160 -15.142496 6 C px
208 -10.040231 9 N s 101 8.628417 4 C s
43 -6.643897 2 C s 353 6.529506 14 N s
131 5.561313 5 C px 355 -5.566431 14 N py
159 -5.521318 6 C s 103 5.281826 4 C py
Vector 149 Occ=0.000000D+00 E= 3.606164D-01
MO Center= -1.0D+00, -1.1D-01, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.723010 11 N s 44 15.160082 2 C px
45 -12.351065 2 C py 16 10.420892 1 C py
15 -10.097537 1 C px 353 10.074890 14 N s
159 -8.822745 6 C s 208 -8.829305 9 N s
74 7.550141 3 C py 161 -6.356494 6 C py
Vector 150 Occ=0.000000D+00 E= 3.624703D-01
MO Center= 4.1D-01, 7.4D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 30.553612 11 N s 208 -19.005855 9 N s
211 -13.803459 9 N pz 101 -10.128632 4 C s
295 9.615187 12 N s 268 -9.094223 11 N py
45 -7.594074 2 C py 353 7.525337 14 N s
14 -7.211662 1 C s 160 -6.120698 6 C px
Vector 151 Occ=0.000000D+00 E= 3.683487D-01
MO Center= 2.5D-01, 2.0D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.440679 1 C py 101 14.342148 4 C s
237 -11.966475 10 C s 208 -11.407734 9 N s
160 -9.051594 6 C px 45 7.261279 2 C py
353 6.370850 14 N s 103 6.089940 4 C py
412 -5.615434 18 O s 355 -5.544612 14 N py
Vector 152 Occ=0.000000D+00 E= 3.716701D-01
MO Center= -2.5D-01, 3.9D-01, 5.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.177704 4 C py 266 -12.965346 11 N s
297 -11.979540 12 N py 16 11.345469 1 C py
161 10.329378 6 C py 295 -9.926668 12 N s
538 9.972554 23 O s 101 7.806671 4 C s
45 6.398641 2 C py 74 -6.225377 3 C py
Vector 153 Occ=0.000000D+00 E= 3.788822D-01
MO Center= -2.4D-01, -5.3D-01, 9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.380066 1 C py 101 13.109577 4 C s
103 13.112841 4 C py 295 -12.116097 12 N s
208 -11.983929 9 N s 45 11.912296 2 C py
353 -6.897037 14 N s 355 -6.707611 14 N py
441 6.552883 19 O s 74 -6.467241 3 C py
Vector 154 Occ=0.000000D+00 E= 3.829691D-01
MO Center= 1.2D-01, 8.2D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 35.882728 1 C py 101 35.811203 4 C s
266 -30.615052 11 N s 208 -24.948437 9 N s
237 -13.292021 10 C s 14 12.023589 1 C s
103 11.827549 4 C py 44 11.746439 2 C px
72 11.740592 3 C s 45 10.259150 2 C py
Vector 155 Occ=0.000000D+00 E= 3.895359D-01
MO Center= 5.5D-02, 7.2D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 45.464605 11 N s 101 -35.546810 4 C s
16 -31.446649 1 C py 211 -16.898027 9 N pz
208 -16.472005 9 N s 237 16.443882 10 C s
132 -14.285983 5 C py 44 -12.771081 2 C px
74 -12.186902 3 C py 14 -11.981352 1 C s
Vector 156 Occ=0.000000D+00 E= 3.950906D-01
MO Center= -6.4D-01, 1.5D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.491894 12 N s 16 22.800339 1 C py
160 -19.971097 6 C px 101 19.614744 4 C s
208 -13.858406 9 N s 353 12.873792 14 N s
15 12.483927 1 C px 43 -12.045005 2 C s
567 -10.963919 24 O s 412 -9.151970 18 O s
Vector 157 Occ=0.000000D+00 E= 3.998353D-01
MO Center= 3.0D-01, 5.3D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.931533 9 N s 16 -23.300804 1 C py
101 -14.192072 4 C s 353 13.604452 14 N s
160 10.316693 6 C px 470 9.764548 20 O s
17 -9.455685 1 C pz 15 -8.715469 1 C px
266 -8.328863 11 N s 268 7.874561 11 N py
Vector 158 Occ=0.000000D+00 E= 4.118922D-01
MO Center= 8.0D-01, 7.6D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.509243 9 N s 353 -26.633340 14 N s
16 -15.420298 1 C py 295 15.055808 12 N s
160 13.639306 6 C px 266 -13.563151 11 N s
441 11.183478 19 O s 267 10.130305 11 N px
101 -9.837363 4 C s 412 9.184012 18 O s
Vector 159 Occ=0.000000D+00 E= 4.136940D-01
MO Center= -7.9D-01, 7.2D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.876023 12 N s 44 19.623092 2 C px
15 -15.382205 1 C px 237 12.763686 10 C s
296 -11.788259 12 N px 45 -10.443784 2 C py
266 10.425701 11 N s 567 -10.143795 24 O s
160 9.980122 6 C px 470 -8.981062 20 O s
Vector 160 Occ=0.000000D+00 E= 4.179125D-01
MO Center= 7.6D-01, 2.0D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 26.894891 14 N s 208 21.261294 9 N s
16 -13.872628 1 C py 237 11.525047 10 C s
295 11.279522 12 N s 266 -10.992831 11 N s
412 -10.481484 18 O s 101 -9.739363 4 C s
441 -8.907681 19 O s 269 8.744503 11 N pz
Vector 161 Occ=0.000000D+00 E= 4.275980D-01
MO Center= -4.5D-01, 2.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.472320 11 N s 101 -15.938735 4 C s
16 -14.916888 1 C py 211 -13.816555 9 N pz
295 13.117771 12 N s 160 12.833880 6 C px
567 -9.764654 24 O s 210 9.569136 9 N py
17 9.440269 1 C pz 353 -8.824838 14 N s
Vector 162 Occ=0.000000D+00 E= 4.376516D-01
MO Center= -4.7D-01, -3.3D-02, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.150813 11 N s 160 -11.842934 6 C px
15 9.588142 1 C px 44 -8.271123 2 C px
237 -7.140565 10 C s 162 6.608547 6 C pz
208 -6.511406 9 N s 17 -6.341003 1 C pz
353 5.697621 14 N s 68 5.541023 3 C s
Vector 163 Occ=0.000000D+00 E= 4.445810D-01
MO Center= -2.0D-02, -1.5D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.411011 1 C py 101 13.243003 4 C s
470 -11.183075 20 O s 160 -10.651440 6 C px
15 8.101598 1 C px 74 8.022956 3 C py
266 -7.951095 11 N s 499 7.597247 21 O s
39 -6.854384 2 C s 155 -6.657354 6 C s
Vector 164 Occ=0.000000D+00 E= 4.490781D-01
MO Center= -1.7D-02, -1.2D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.306115 11 N s 101 -16.056010 4 C s
470 -14.501811 20 O s 44 -13.168719 2 C px
74 -10.712979 3 C py 16 -10.293100 1 C py
132 -8.229758 5 C py 46 8.120998 2 C pz
17 -7.746024 1 C pz 159 7.009366 6 C s
Vector 165 Occ=0.000000D+00 E= 4.577641D-01
MO Center= 1.1D-02, -5.0D-01, 1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.021462 1 C py 101 12.939058 4 C s
208 -11.573416 9 N s 441 11.123800 19 O s
355 -5.957507 14 N py 210 5.774685 9 N py
324 -5.604837 13 O s 412 -5.236345 18 O s
39 4.808102 2 C s 353 -4.659672 14 N s
Vector 166 Occ=0.000000D+00 E= 4.666329D-01
MO Center= -3.7D-01, -5.8D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.046568 12 N s 266 12.411342 11 N s
538 -11.898190 23 O s 237 -9.759904 10 C s
353 8.668967 14 N s 441 -8.559221 19 O s
44 8.374870 2 C px 68 -8.131195 3 C s
499 -7.918563 21 O s 412 7.182962 18 O s
Vector 167 Occ=0.000000D+00 E= 4.674118D-01
MO Center= -8.4D-01, -9.6D-02, 4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.200352 9 N s 538 -11.487521 23 O s
266 -10.087770 11 N s 567 9.860981 24 O s
499 8.700013 21 O s 268 -7.868114 11 N py
160 7.385060 6 C px 297 6.706745 12 N py
298 6.561280 12 N pz 269 6.515889 11 N pz
Vector 168 Occ=0.000000D+00 E= 4.763117D-01
MO Center= 2.0D-01, 3.1D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.641511 12 N s 353 -13.291586 14 N s
441 12.916019 19 O s 210 -12.621182 9 N py
538 -12.189464 23 O s 266 10.750378 11 N s
160 9.587046 6 C px 211 6.449911 9 N pz
126 6.313860 5 C s 101 -6.143639 4 C s
Vector 169 Occ=0.000000D+00 E= 4.786952D-01
MO Center= 8.7D-02, -1.4D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 12.803642 19 O s 266 12.477541 11 N s
412 -11.499624 18 O s 470 -9.763068 20 O s
268 -9.568781 11 N py 208 -9.413137 9 N s
567 -8.985053 24 O s 68 -8.497154 3 C s
295 8.364047 12 N s 44 7.616453 2 C px
Vector 170 Occ=0.000000D+00 E= 4.830059D-01
MO Center= -1.9D-01, -6.0D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.614945 11 N s 567 14.335690 24 O s
160 -12.834858 6 C px 101 -12.371697 4 C s
412 -12.313370 18 O s 353 11.984459 14 N s
538 -11.991633 23 O s 44 -11.465300 2 C px
15 10.840991 1 C px 296 10.567675 12 N px
Vector 171 Occ=0.000000D+00 E= 4.955266D-01
MO Center= -6.4D-01, 1.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.675510 11 N s 16 -21.194698 1 C py
101 -19.667242 4 C s 499 -15.195770 21 O s
567 -11.459347 24 O s 268 10.888001 11 N py
538 10.030778 23 O s 470 9.546591 20 O s
210 -8.613258 9 N py 237 8.432130 10 C s
Vector 172 Occ=0.000000D+00 E= 5.005849D-01
MO Center= -1.3D-01, 7.2D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 13.352325 21 O s 16 10.385868 1 C py
470 -10.170202 20 O s 567 -9.997303 24 O s
101 9.910406 4 C s 266 -9.529095 11 N s
237 -8.874093 10 C s 10 -7.029886 1 C s
538 6.638571 23 O s 44 5.834326 2 C px
center of mass
--------------
x = -0.06928151 y = -0.02951873 z = 0.03334290
moments of inertia (a.u.)
------------------
4082.609396444613 -143.286696025796 588.147163644475
-143.286696025796 3681.887069037522 -533.856404041272
588.147163644475 -533.856404041272 6135.879296834391
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.179226 5.226040 5.226040 -10.631306
1 0 1 0 -2.194521 1.679628 1.679628 -5.553778
1 0 0 1 -1.578425 -0.473302 -0.473302 -0.631821
2 2 0 0 -88.873071 -771.511151 -771.511151 1454.149231
2 1 1 0 -4.994592 -34.767883 -34.767883 64.541174
2 1 0 1 1.011504 148.262208 148.262208 -295.512913
2 0 2 0 -67.701731 -900.228586 -900.228586 1732.755441
2 0 1 1 -3.740884 -129.937165 -129.937165 256.133446
2 0 0 2 -79.457421 -250.154385 -250.154385 420.851349
Line search:
step= 1.00 grad=-1.5D-07 hess= 6.7D-07 energy= -1015.931801 mode=accept
new step= 1.00 predicted energy= -1015.931801
--------
Step 45
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07036663 0.06584924 -0.17769612
2 C 6.0000 -1.27283971 -0.59212511 0.12542006
3 C 6.0000 -1.41522372 -1.96509202 0.05684044
4 C 6.0000 -0.32060970 -2.75302050 -0.28530570
5 C 6.0000 0.89198736 -2.14616925 -0.59279805
6 C 6.0000 0.98513202 -0.76605917 -0.56110885
7 H 1.0000 -2.36747458 -2.42059682 0.27727005
8 H 1.0000 1.76480576 -2.72525523 -0.85848268
9 N 7.0000 0.09581558 1.46803361 -0.10731000
10 C 6.0000 -0.39424082 2.39259248 -1.12329313
11 N 7.0000 0.45965751 1.99078784 1.12279169
12 N 7.0000 -2.48080533 0.16324407 0.53852869
13 O 8.0000 -0.50480023 -4.09375996 -0.30783353
14 N 7.0000 2.28806527 -0.19466183 -0.96679244
15 H 1.0000 -1.32929169 2.85860822 -0.81511942
16 H 1.0000 -0.53937550 1.81939584 -2.03404422
17 H 1.0000 0.35212853 3.16017641 -1.30578938
18 O 8.0000 3.28808082 -0.78694769 -0.59078611
19 O 8.0000 2.27128918 0.79846980 -1.67705573
20 O 8.0000 0.79683551 1.18619291 1.98288380
21 O 8.0000 0.43538651 3.20514179 1.22373897
22 H 1.0000 0.31215527 -4.54976431 -0.53490564
23 O 8.0000 -2.32382000 1.21228290 1.14142131
24 O 8.0000 -3.56059143 -0.33252686 0.24936238
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3577374092
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.6313058932 -5.5537778928 -0.6318207721
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931801457375
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.132974 0.124437 -0.335797 0.000021 -0.000001 0.000034
2 C -2.405318 -1.118954 0.237010 -0.000001 -0.000010 -0.000024
3 C -2.674385 -3.713485 0.107413 -0.000007 0.000008 -0.000010
4 C -0.605864 -5.202454 -0.539150 0.000004 -0.000001 0.000001
5 C 1.685612 -4.055672 -1.120226 0.000001 0.000011 0.000003
6 C 1.861630 -1.447642 -1.060342 -0.000007 -0.000011 -0.000014
7 H -4.473878 -4.574265 0.523964 0.000008 0.000000 -0.000006
8 H 3.334999 -5.149986 -1.622297 -0.000005 0.000002 -0.000011
9 N 0.181065 2.774181 -0.202786 -0.000017 -0.000005 -0.000010
10 C -0.745007 4.521344 -2.122716 -0.000006 -0.000003 -0.000011
11 N 0.868627 3.762044 2.121769 -0.000002 0.000007 -0.000009
12 N -4.688042 0.308487 1.017672 -0.000044 -0.000058 -0.000012
13 O -0.953934 -7.736085 -0.581721 0.000012 0.000000 0.000038
14 N 4.323816 -0.367858 -1.826973 0.000018 -0.000032 0.000030
15 H -2.511997 5.401986 -1.540352 -0.000002 0.000001 0.000003
16 H -1.019272 3.438160 -3.843786 -0.000001 0.000000 -0.000001
17 H 0.665426 5.971867 -2.467584 0.000000 0.000003 -0.000002
18 O 6.213572 -1.487115 -1.116424 -0.000023 0.000017 -0.000010
19 O 4.292114 1.508889 -3.169176 0.000004 0.000024 -0.000012
20 O 1.505801 2.241580 3.747107 0.000010 -0.000005 0.000014
21 O 0.822761 6.056840 2.312531 0.000002 0.000002 0.000005
22 H 0.589888 -8.597808 -1.010825 -0.000001 0.000002 -0.000020
23 O -4.391383 2.290882 2.156974 0.000001 0.000032 0.000027
24 O -6.728542 -0.628385 0.471227 0.000036 0.000018 -0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.28 |
----------------------------------------
| WALL | 0.04 | 64.60 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 45 -1015.93180146 5.1D-07 0.00004 0.00001 0.00108 0.00420 13000.0
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40383 0.00000
2 Stretch 1 6 1.39755 -0.00001
3 Stretch 1 9 1.41375 0.00000
4 Stretch 2 3 1.38203 -0.00001
5 Stretch 2 12 1.48338 0.00001
6 Stretch 3 4 1.39143 0.00000
7 Stretch 3 7 1.07836 -0.00001
8 Stretch 4 5 1.39040 -0.00001
9 Stretch 4 13 1.35352 0.00000
10 Stretch 5 6 1.38361 -0.00001
11 Stretch 5 8 1.08062 0.00000
12 Stretch 6 14 1.47943 0.00000
13 Stretch 9 10 1.45849 0.00001
14 Stretch 9 11 1.38521 0.00001
15 Stretch 10 15 1.08925 0.00000
16 Stretch 10 16 1.08586 0.00000
17 Stretch 10 17 1.08607 0.00000
18 Stretch 11 20 1.22508 0.00002
19 Stretch 11 21 1.21878 0.00000
20 Stretch 12 23 1.22008 0.00004
21 Stretch 12 24 1.22284 -0.00004
22 Stretch 13 22 0.96277 0.00000
23 Stretch 14 18 1.22156 -0.00003
24 Stretch 14 19 1.22109 0.00003
25 Bend 1 2 3 122.89877 0.00000
26 Bend 1 2 12 121.26439 0.00001
27 Bend 1 6 5 123.31174 0.00000
28 Bend 1 6 14 120.69517 0.00000
29 Bend 1 9 10 123.67987 -0.00001
30 Bend 1 9 11 116.70408 0.00000
31 Bend 2 1 6 115.28725 0.00000
32 Bend 2 1 9 123.69693 0.00001
33 Bend 2 3 4 119.58485 0.00000
34 Bend 2 3 7 120.03101 0.00000
35 Bend 2 12 23 118.07765 0.00000
36 Bend 2 12 24 116.53601 0.00000
37 Bend 3 2 12 115.83642 -0.00001
38 Bend 3 4 5 119.55834 0.00000
39 Bend 3 4 13 117.25584 0.00000
40 Bend 4 3 7 120.38134 0.00000
41 Bend 4 5 6 119.27482 0.00000
42 Bend 4 5 8 121.66127 0.00000
43 Bend 4 13 22 110.95412 0.00000
44 Bend 5 4 13 123.18448 0.00000
45 Bend 5 6 14 115.99284 0.00000
46 Bend 6 1 9 121.01566 0.00000
47 Bend 6 5 8 119.06378 0.00000
48 Bend 6 14 18 116.69885 0.00000
49 Bend 6 14 19 117.48568 0.00000
50 Bend 9 10 15 111.25767 0.00000
51 Bend 9 10 16 107.13041 0.00000
52 Bend 9 10 17 109.52179 0.00000
53 Bend 9 11 20 116.60875 0.00000
54 Bend 9 11 21 116.38063 0.00000
55 Bend 10 9 11 117.88028 0.00000
56 Bend 15 10 16 110.38966 0.00000
57 Bend 15 10 17 109.57877 0.00000
58 Bend 16 10 17 108.90458 0.00000
59 Bend 18 14 19 125.77686 0.00000
60 Bend 20 11 21 126.99270 0.00000
61 Bend 23 12 24 125.38393 0.00000
62 Torsion 1 2 3 4 2.06730 0.00000
63 Torsion 1 2 3 7 -178.53904 0.00000
64 Torsion 1 2 12 23 -30.35710 0.00000
65 Torsion 1 2 12 24 150.17698 -0.00001
66 Torsion 1 6 5 4 2.80640 0.00000
67 Torsion 1 6 5 8 -177.32324 0.00000
68 Torsion 1 6 14 18 140.53729 0.00000
69 Torsion 1 6 14 19 -41.59070 0.00000
70 Torsion 1 9 10 15 100.13372 0.00000
71 Torsion 1 9 10 16 -20.60355 0.00000
72 Torsion 1 9 10 17 -138.57235 0.00000
73 Torsion 1 9 11 20 10.49257 0.00000
74 Torsion 1 9 11 21 -170.93849 0.00000
75 Torsion 2 1 6 5 -2.62794 0.00000
76 Torsion 2 1 6 14 177.18215 0.00000
77 Torsion 2 1 9 10 -77.66105 0.00001
78 Torsion 2 1 9 11 86.97712 0.00001
79 Torsion 2 3 4 5 -1.91640 0.00000
80 Torsion 2 3 4 13 178.49046 0.00000
81 Torsion 3 2 1 6 0.15800 0.00000
82 Torsion 3 2 1 9 -179.69736 0.00000
83 Torsion 3 2 12 23 149.87051 0.00000
84 Torsion 3 2 12 24 -29.59541 -0.00001
85 Torsion 3 4 5 6 -0.41831 0.00001
86 Torsion 3 4 5 8 179.71483 0.00000
87 Torsion 3 4 13 22 -178.70430 -0.00001
88 Torsion 4 3 2 12 -178.16441 0.00000
89 Torsion 4 5 6 14 -177.01192 0.00000
90 Torsion 5 4 3 7 178.69210 0.00000
91 Torsion 5 4 13 22 1.71857 -0.00001
92 Torsion 5 6 1 9 177.23165 0.00000
93 Torsion 5 6 14 18 -39.63928 0.00000
94 Torsion 5 6 14 19 138.23273 0.00000
95 Torsion 6 1 2 12 -179.59802 0.00000
96 Torsion 6 1 9 10 102.49154 0.00000
97 Torsion 6 1 9 11 -92.87028 0.00000
98 Torsion 6 5 4 13 179.14953 0.00001
99 Torsion 7 3 2 12 1.22925 0.00000
100 Torsion 7 3 4 13 -0.90104 0.00000
101 Torsion 8 5 4 13 -0.71734 0.00000
102 Torsion 8 5 6 14 2.85844 0.00000
103 Torsion 9 1 2 12 0.54662 0.00000
104 Torsion 9 1 6 14 -2.95827 0.00001
105 Torsion 10 9 11 20 176.05080 0.00000
106 Torsion 10 9 11 21 -5.38026 0.00000
107 Torsion 11 9 10 15 -64.33677 0.00000
108 Torsion 11 9 10 16 174.92596 0.00000
109 Torsion 11 9 10 17 56.95716 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.29665E-07
Largest S eigenvalue : 6.10801E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.30D-07 5.19D-07 5.37D-07 2.08D-06 4.09D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 12483.4
Time prior to 1st pass: 12483.4
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9317884371 -2.44D+03 3.41D-05 9.48D-05 12508.6
d= 0,ls=0.0,diis 2 -1015.9318018937 -1.35D-05 8.53D-06 3.87D-06 12530.3
d= 0,ls=0.0,diis 3 -1015.9317996759 2.22D-06 6.08D-06 2.82D-05 12551.9
d= 0,ls=0.0,diis 4 -1015.9318023312 -2.66D-06 9.93D-07 2.44D-07 12573.6
d= 0,ls=0.0,diis 5 -1015.9318023513 -2.01D-08 3.84D-07 4.34D-08 12595.3
Total DFT energy = -1015.931802351256
One electron energy = -4216.925733603137
Coulomb energy = 1904.484736383653
Exchange-Corr. energy = -127.865831535352
Nuclear repulsion energy = 1424.375026403581
Numeric. integr. density = 132.000040559830
Total iterative time = 111.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023563D+01
MO Center= -3.9D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565247 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274039D+00
MO Center= 2.2D+00, -5.6D-02, -9.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.378132 14 N s 404 0.257371 18 O s
433 0.258603 19 O s 349 0.169438 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273118D+00
MO Center= -2.4D+00, 3.0D-01, 5.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.377547 12 N s 530 0.259134 23 O s
559 0.255218 24 O s 291 0.162834 12 N s
534 0.153483 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262544D+00
MO Center= 4.6D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.399909 11 N s 491 0.250399 21 O s
462 0.239643 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130029D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505043 13 O s 320 0.349251 13 O s
312 -0.171465 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101668D+00
MO Center= 2.5D+00, -7.0D-02, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.355078 18 O s 433 -0.354646 19 O s
408 0.243683 18 O s 437 -0.243271 19 O s
347 -0.155138 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100251D+00
MO Center= -2.7D+00, 3.2D-01, 6.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.354955 24 O s 530 -0.352113 23 O s
534 -0.249705 23 O s 563 0.247797 24 O s
289 -0.151861 12 N py
Vector 25 Occ=2.000000D+00 E=-1.081043D+00
MO Center= 5.4D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350671 21 O s 462 -0.347469 20 O s
466 -0.256367 20 O s 495 0.253567 21 O s
260 0.203101 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015410D+00
MO Center= 9.8D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401974 9 N s 204 0.240814 9 N s
6 0.180063 1 C s
Vector 27 Occ=2.000000D+00 E=-9.413853D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221269 6 C s 35 0.213130 2 C s
122 0.185106 5 C s 64 0.179571 3 C s
200 -0.156918 9 N s
Vector 28 Occ=2.000000D+00 E=-8.767866D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262827 2 C s 151 -0.255646 6 C s
64 0.164908 3 C s 353 0.165377 14 N s
295 -0.163105 12 N s 122 -0.156102 5 C s
Vector 29 Occ=2.000000D+00 E=-8.347763D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.279070 4 C s 6 -0.179573 1 C s
122 0.172599 5 C s 64 0.169735 3 C s
Vector 30 Occ=2.000000D+00 E=-7.732734D-01
MO Center= -5.8D-03, 8.5D-01, -2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.191993 1 C s 258 -0.188768 11 N s
229 0.167353 10 C s
Vector 31 Occ=2.000000D+00 E=-7.699775D-01
MO Center= -2.3D-01, 1.2D+00, -5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.327126 10 C s 6 -0.173162 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563112D-01
MO Center= 5.0D-02, -1.5D+00, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.279965 5 C s 64 -0.261695 3 C s
345 -0.162106 14 N s
Vector 33 Occ=2.000000D+00 E=-6.987943D-01
MO Center= -4.5D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217702 4 C s 318 0.157740 13 O py
Vector 34 Occ=2.000000D+00 E=-6.488958D-01
MO Center= -2.3D-01, -5.9D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.144303 1 C py 287 -0.143752 12 N s
151 -0.137643 6 C s
Vector 35 Occ=2.000000D+00 E=-6.390958D-01
MO Center= 1.9D-01, -2.8D-01, -3.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218739 14 N s 408 -0.170557 18 O s
404 -0.166312 18 O s 437 -0.165004 19 O s
433 -0.160349 19 O s
Vector 36 Occ=2.000000D+00 E=-6.189446D-01
MO Center= 7.0D-02, -9.5D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154098 19 O s
Vector 37 Occ=2.000000D+00 E=-5.972914D-01
MO Center= -2.9D-01, -3.7D-01, -9.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.204232 9 N s 534 -0.173480 23 O s
266 -0.155370 11 N s 530 -0.150921 23 O s
Vector 38 Occ=2.000000D+00 E=-5.868090D-01
MO Center= 5.1D-01, 1.4D+00, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.320286 9 N s 466 -0.258518 20 O s
462 -0.237570 20 O s 258 0.233528 11 N s
495 -0.228827 21 O s 266 -0.207249 11 N s
491 -0.205384 21 O s 262 0.154364 11 N s
261 0.150932 11 N pz
Vector 39 Occ=2.000000D+00 E=-5.800022D-01
MO Center= 3.0D-02, -5.1D-03, -4.7D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.180803 9 N s 353 0.164440 14 N s
290 0.154203 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.734590D-01
MO Center= -7.8D-01, -2.9D-01, 4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.209269 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.670380D-01
MO Center= 7.7D-02, 1.3D+00, 7.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271935 11 N px 255 0.179329 11 N px
263 0.166026 11 N px
Vector 42 Occ=2.000000D+00 E=-5.634421D-01
MO Center= 1.7D+00, -1.4D-01, -7.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.240640 14 N pz 435 0.170097 19 O py
408 -0.166707 18 O s 437 0.166237 19 O s
344 0.158380 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.583922D-01
MO Center= -1.9D+00, -7.0D-01, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238148 24 O s 559 0.201053 24 O s
288 0.182525 12 N px 560 -0.169790 24 O px
Vector 44 Occ=2.000000D+00 E=-5.544720D-01
MO Center= -5.4D-02, 1.6D+00, 3.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178326 21 O s 260 -0.150593 11 N py
Vector 45 Occ=2.000000D+00 E=-5.490851D-01
MO Center= 9.8D-01, -8.1D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.203181 14 N py 437 -0.187158 19 O s
408 0.163474 18 O s
Vector 46 Occ=2.000000D+00 E=-5.310090D-01
MO Center= 5.3D-02, -3.5D-01, 7.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.165488 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159250D-01
MO Center= -2.6D-01, 5.9D-01, 6.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.168542 20 O s 495 -0.165273 21 O s
260 0.156650 11 N py
Vector 48 Occ=2.000000D+00 E=-4.869296D-01
MO Center= -5.7D-01, -4.2D-01, -1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.154555 3 C py
Vector 49 Occ=2.000000D+00 E=-4.803280D-01
MO Center= -3.2D-01, -2.4D+00, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.229295 13 O pz 101 -0.212487 4 C s
16 -0.205800 1 C py 96 0.198947 4 C pz
323 0.199447 13 O pz 266 0.189305 11 N s
315 0.156205 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720676D-01
MO Center= -7.7D-02, -9.0D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.136542 3 C px 230 0.136899 10 C px
186 0.128877 8 H s
Vector 51 Occ=2.000000D+00 E=-4.574510D-01
MO Center= -3.7D-01, 1.1D+00, -7.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.193475 10 C px 370 -0.169712 15 H s
Vector 52 Occ=2.000000D+00 E=-4.437089D-01
MO Center= -2.0D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222498 10 C py 380 -0.204173 16 H s
390 0.172651 17 H s 266 0.170148 11 N s
227 0.159406 10 C py 235 0.151316 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360160D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.254830 13 O px 320 -0.221256 13 O s
321 0.200047 13 O px 313 0.178571 13 O px
94 -0.169334 4 C px 98 -0.161602 4 C px
Vector 54 Occ=2.000000D+00 E=-4.145947D-01
MO Center= -1.8D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.266001 11 N s 319 -0.223911 13 O pz
101 -0.212497 4 C s 323 -0.199429 13 O pz
16 -0.193285 1 C py 9 0.159284 1 C pz
154 0.155893 6 C pz 315 -0.152902 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.610464D-01
MO Center= 3.8D-02, -6.1D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.195544 18 O py 410 0.177503 18 O py
561 0.174730 24 O py 565 0.159618 24 O py
405 0.150648 18 O px
Vector 56 Occ=2.000000D+00 E=-3.569309D-01
MO Center= 2.2D+00, 1.7D-01, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.331378 1 C py 101 0.251798 4 C s
436 0.242734 19 O pz 160 -0.225218 6 C px
440 0.224896 19 O pz 407 -0.221967 18 O pz
411 -0.197625 18 O pz 432 0.167417 19 O pz
155 -0.164336 6 C s 435 0.157068 19 O py
Vector 57 Occ=2.000000D+00 E=-3.554334D-01
MO Center= -1.9D+00, 5.2D-01, 4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.227063 23 O pz 531 -0.211992 23 O px
537 0.211040 23 O pz 535 -0.199345 23 O px
529 0.157406 23 O pz
Vector 58 Occ=2.000000D+00 E=-3.526016D-01
MO Center= -1.4D+00, 3.8D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.226191 12 N s 562 0.213714 24 O pz
44 0.201568 2 C px 566 0.196982 24 O pz
16 0.188299 1 C py 434 0.175974 19 O px
45 -0.174481 2 C py 438 0.163182 19 O px
533 -0.163342 23 O pz
Vector 59 Occ=2.000000D+00 E=-3.500638D-01
MO Center= 9.3D-01, 2.3D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.230041 19 O px 438 0.214686 19 O px
160 -0.174019 6 C px 430 0.161126 19 O px
407 -0.152882 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.447985D-01
MO Center= 4.5D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.407824 9 N s 494 0.283541 21 O pz
498 0.257803 21 O pz 16 -0.219669 1 C py
465 0.213081 20 O pz 490 0.198817 21 O pz
469 0.184195 20 O pz 101 -0.182044 4 C s
461 0.152779 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361145D-01
MO Center= -5.2D-01, -1.9D-02, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.222893 24 O py 565 0.201166 24 O py
531 0.183871 23 O px 535 0.172433 23 O px
406 -0.169241 18 O py 557 0.155164 24 O py
410 -0.150385 18 O py
Vector 62 Occ=2.000000D+00 E=-3.280495D-01
MO Center= 3.6D-01, 2.0D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.286563 20 O px 492 -0.285081 21 O px
467 0.260260 20 O px 496 -0.258049 21 O px
459 0.197235 20 O px 488 -0.196169 21 O px
101 -0.162013 4 C s 208 0.151878 9 N s
Vector 63 Occ=2.000000D+00 E=-3.203496D-01
MO Center= 1.4D-01, -6.8D-01, -2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.164726 5 C pz 434 -0.157284 19 O px
38 -0.153840 2 C pz 266 0.154591 11 N s
438 -0.151306 19 O px
Vector 64 Occ=2.000000D+00 E=-3.180674D-01
MO Center= 3.0D-01, 7.8D-01, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.239424 20 O py 266 -0.214728 11 N s
468 0.212997 20 O py 494 -0.209202 21 O pz
10 0.201788 1 C s 498 -0.196763 21 O pz
460 0.168122 20 O py 208 0.163963 9 N s
469 0.163202 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.975509D-01
MO Center= 9.3D-02, 1.3D+00, 2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.319004 9 N px 205 0.312152 9 N px
197 0.214896 9 N px 11 -0.166006 1 C px
Vector 66 Occ=2.000000D+00 E=-2.921329D-01
MO Center= 1.8D-02, -4.5D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.179664 1 C pz 319 0.172301 13 O pz
494 -0.170046 21 O pz 323 0.165283 13 O pz
498 -0.162677 21 O pz 464 0.155055 20 O py
13 0.151042 1 C pz
Vector 67 Occ=0.000000D+00 E=-1.328379D-01
MO Center= -8.9D-01, -5.1D-01, 2.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.298307 1 C py 101 0.222400 4 C s
294 -0.221056 12 N pz 290 -0.195975 12 N pz
129 -0.192212 5 C pz 266 -0.190010 11 N s
71 0.181981 3 C pz 537 0.178245 23 O pz
566 0.172262 24 O pz 133 -0.169346 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.250708D-01
MO Center= 7.6D-01, -1.1D-01, -4.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.241183 14 N pz 13 -0.223463 1 C pz
348 0.209608 14 N pz 16 -0.204073 1 C py
411 -0.187870 18 O pz 101 -0.186203 4 C s
440 -0.175115 19 O pz 351 0.169926 14 N py
210 -0.168255 9 N py 294 0.164911 12 N pz
Vector 69 Occ=0.000000D+00 E=-6.551289D-02
MO Center= 4.7D-01, 1.6D+00, 9.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.457451 14 N s 263 0.409740 11 N px
259 0.346090 11 N px 160 -0.265820 6 C px
496 -0.250008 21 O px 295 -0.246893 12 N s
467 -0.243359 20 O px 255 0.231751 11 N px
492 -0.213205 21 O px 392 -0.207015 17 H s
Vector 70 Occ=0.000000D+00 E=-6.172909D-02
MO Center= 2.6D-01, -7.9D-01, -2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.367957 1 C py 17 -0.356562 1 C pz
100 -0.338300 4 C pz 162 0.294818 6 C pz
208 -0.284612 9 N s 266 0.275545 11 N s
160 -0.254426 6 C px 158 0.237841 6 C pz
13 -0.235753 1 C pz 96 -0.235794 4 C pz
Vector 71 Occ=0.000000D+00 E=-5.506456D-02
MO Center= -6.1D-01, -8.2D-01, -9.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.481498 6 C pz 133 -0.468612 5 C pz
42 -0.343094 2 C pz 46 -0.304937 2 C pz
353 0.303653 14 N s 129 -0.268971 5 C pz
158 0.251253 6 C pz 38 -0.224496 2 C pz
294 0.222385 12 N pz 75 0.197241 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.073299D-02
MO Center= 9.1D-01, -4.6D+00, -7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.228739 8 H s 518 1.071891 22 H s
131 -0.885330 5 C px 101 -0.671026 4 C s
517 0.626988 22 H s 160 0.553979 6 C px
103 0.513589 4 C py 295 -0.508961 12 N s
44 -0.448076 2 C px 97 -0.421157 4 C s
Vector 73 Occ=0.000000D+00 E=-1.194922D-02
MO Center= -8.7D-01, 5.1D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.155122 10 C s 382 -2.138951 16 H s
178 -1.266795 7 H s 208 -1.256342 9 N s
233 1.080835 10 C s 73 -0.978334 3 C px
160 -0.845547 6 C px 353 0.834211 14 N s
44 0.796103 2 C px 392 -0.746582 17 H s
Vector 74 Occ=0.000000D+00 E= 2.323896D-03
MO Center= 6.6D-01, -2.1D+00, -8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.604314 8 H s 131 -2.865265 5 C px
178 -2.572961 7 H s 73 -2.530630 3 C px
16 -2.317598 1 C py 101 -1.906440 4 C s
15 -1.706550 1 C px 208 1.576526 9 N s
237 -1.562491 10 C s 160 1.521429 6 C px
Vector 75 Occ=0.000000D+00 E= 6.168569D-03
MO Center= -2.3D+00, -1.9D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.988404 7 H s 73 2.764558 3 C px
72 -1.511157 3 C s 44 -1.384730 2 C px
15 1.376542 1 C px 101 -1.170645 4 C s
382 -1.144337 16 H s 353 1.058120 14 N s
131 1.014134 5 C px 74 0.980587 3 C py
Vector 76 Occ=0.000000D+00 E= 1.104966D-02
MO Center= 2.3D-01, 4.4D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.787594 10 C s 188 3.224671 8 H s
160 2.734588 6 C px 131 -2.632937 5 C px
353 -1.846938 14 N s 372 -1.525318 15 H s
392 -1.448598 17 H s 295 -1.385873 12 N s
103 -1.344519 4 C py 518 -1.332306 22 H s
Vector 77 Occ=0.000000D+00 E= 2.729666D-02
MO Center= 2.8D-01, 7.6D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.075437 16 H s 295 2.338055 12 N s
208 -2.111335 9 N s 17 2.074635 1 C pz
392 -1.876075 17 H s 46 -1.511428 2 C pz
160 -1.480583 6 C px 211 -1.390960 9 N pz
269 -1.341827 11 N pz 372 -1.187635 15 H s
Vector 78 Occ=0.000000D+00 E= 3.316895D-02
MO Center= -3.5D-01, 6.1D-01, -8.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.916473 2 C px 160 2.840470 6 C px
295 2.802266 12 N s 392 2.513062 17 H s
372 -1.993347 15 H s 353 -1.961394 14 N s
45 -1.885810 2 C py 178 1.573408 7 H s
188 -1.547141 8 H s 103 -1.019848 4 C py
Vector 79 Occ=0.000000D+00 E= 3.791553D-02
MO Center= -6.0D-01, -1.8D-01, -6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.289849 15 H s 16 1.905081 1 C py
162 1.808054 6 C pz 382 -1.597601 16 H s
101 1.565737 4 C s 133 -1.536839 5 C pz
295 -1.291569 12 N s 208 -1.168504 9 N s
46 1.137193 2 C pz 45 1.042833 2 C py
Vector 80 Occ=0.000000D+00 E= 5.023132D-02
MO Center= -4.0D-01, 4.3D-02, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.454910 10 C s 103 3.674518 4 C py
44 -3.278930 2 C px 101 -3.134531 4 C s
132 -2.950648 5 C py 16 -2.869902 1 C py
188 -2.273025 8 H s 15 2.223077 1 C px
518 2.045572 22 H s 372 -1.980122 15 H s
Vector 81 Occ=0.000000D+00 E= 5.604705D-02
MO Center= 3.6D-01, -2.4D+00, -9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.552794 6 C px 15 -2.785516 1 C px
132 2.591103 5 C py 518 2.459198 22 H s
103 2.433295 4 C py 372 2.325793 15 H s
44 2.231330 2 C px 392 -2.240925 17 H s
208 1.868798 9 N s 237 -1.820106 10 C s
Vector 82 Occ=0.000000D+00 E= 6.048763D-02
MO Center= 2.5D-01, -6.3D-01, -8.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.110587 6 C px 353 -3.365330 14 N s
188 -3.250785 8 H s 208 2.886169 9 N s
16 -2.761347 1 C py 237 2.755502 10 C s
392 -2.610259 17 H s 15 -2.576636 1 C px
178 -2.320844 7 H s 43 2.138764 2 C s
Vector 83 Occ=0.000000D+00 E= 6.756367D-02
MO Center= -8.5D-01, -1.1D+00, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.922748 1 C py 237 -3.808970 10 C s
295 -3.827805 12 N s 266 -3.394743 11 N s
101 3.215777 4 C s 103 3.050829 4 C py
162 2.989010 6 C pz 44 -2.952027 2 C px
46 2.747016 2 C pz 17 -2.556178 1 C pz
Vector 84 Occ=0.000000D+00 E= 7.114611D-02
MO Center= -1.0D-01, -8.7D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.740492 1 C py 295 -3.271271 12 N s
353 1.983529 14 N s 103 1.941001 4 C py
372 -1.926312 15 H s 101 1.892561 4 C s
208 -1.821410 9 N s 46 1.802310 2 C pz
162 1.608437 6 C pz 132 1.550318 5 C py
Vector 85 Occ=0.000000D+00 E= 7.431498D-02
MO Center= 1.2D-01, -1.2D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.810283 5 C py 295 -3.019748 12 N s
188 2.924138 8 H s 266 -2.863630 11 N s
44 -2.539785 2 C px 16 2.456886 1 C py
101 2.405986 4 C s 392 2.324677 17 H s
382 -2.250914 16 H s 161 -2.183217 6 C py
Vector 86 Occ=0.000000D+00 E= 8.184567D-02
MO Center= -2.3D-02, 1.6D-01, -4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.469670 1 C py 160 -4.574103 6 C px
208 -3.267045 9 N s 101 2.954565 4 C s
73 -2.368607 3 C px 178 -2.296071 7 H s
382 2.260136 16 H s 132 2.159601 5 C py
103 2.008572 4 C py 43 -1.660690 2 C s
Vector 87 Occ=0.000000D+00 E= 8.750329D-02
MO Center= -2.2D-02, -1.1D+00, -8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.418711 10 C s 16 -5.185080 1 C py
101 -4.084314 4 C s 208 -3.212862 9 N s
104 2.676568 4 C pz 266 2.415490 11 N s
239 -2.014872 10 C py 17 1.853872 1 C pz
269 -1.686910 11 N pz 210 -1.655609 9 N py
Vector 88 Occ=0.000000D+00 E= 8.980262D-02
MO Center= -7.9D-01, -1.0D+00, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 4.356123 12 N s 353 -4.152568 14 N s
131 -4.007304 5 C px 160 3.500097 6 C px
188 3.359922 8 H s 162 -3.195089 6 C pz
567 -3.021025 24 O s 237 -2.999057 10 C s
208 2.845319 9 N s 133 2.579232 5 C pz
Vector 89 Occ=0.000000D+00 E= 9.409444D-02
MO Center= 3.2D-01, -1.2D+00, -6.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.600985 1 C py 101 7.528566 4 C s
353 -7.455260 14 N s 266 -6.846433 11 N s
188 -6.377109 8 H s 103 6.226154 4 C py
208 -6.116619 9 N s 131 4.829560 5 C px
44 4.700830 2 C px 161 3.740842 6 C py
Vector 90 Occ=0.000000D+00 E= 9.853664D-02
MO Center= -5.8D-01, -1.9D-01, -8.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.159491 10 C s 15 -6.003183 1 C px
16 -5.811016 1 C py 73 -4.699777 3 C px
101 -4.651289 4 C s 178 -4.601928 7 H s
131 -4.377450 5 C px 160 4.105873 6 C px
74 -3.962443 3 C py 44 3.395344 2 C px
Vector 91 Occ=0.000000D+00 E= 1.032532D-01
MO Center= 2.0D-01, -1.2D+00, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.187414 5 C px 73 6.688160 3 C px
178 5.708923 7 H s 188 -5.332615 8 H s
160 -3.804756 6 C px 74 3.340905 3 C py
102 -3.256824 4 C px 15 3.180988 1 C px
16 3.051895 1 C py 208 -2.938830 9 N s
Vector 92 Occ=0.000000D+00 E= 1.071763D-01
MO Center= 2.8D-01, 9.6D-02, -7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.878432 18 O s 266 4.329568 11 N s
237 -3.085921 10 C s 101 -3.002219 4 C s
353 -2.992384 14 N s 295 2.962483 12 N s
354 -2.703973 14 N px 46 -2.538017 2 C pz
355 2.413786 14 N py 16 -2.356438 1 C py
Vector 93 Occ=0.000000D+00 E= 1.109112D-01
MO Center= -8.8D-01, -1.3D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.258642 10 C s 16 5.593589 1 C py
101 5.122540 4 C s 74 4.475335 3 C py
266 -4.483894 11 N s 178 4.091723 7 H s
211 4.014833 9 N pz 295 3.904722 12 N s
73 3.730335 3 C px 103 -3.709591 4 C py
Vector 94 Occ=0.000000D+00 E= 1.151264D-01
MO Center= -6.2D-01, -7.4D-01, -3.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.333164 10 C s 131 -6.189964 5 C px
101 -6.072800 4 C s 160 5.693244 6 C px
178 5.453155 7 H s 188 5.024317 8 H s
208 -4.733268 9 N s 14 -4.488108 1 C s
266 4.035867 11 N s 295 -3.896065 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168102D-01
MO Center= -2.2D-01, 3.7D-01, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.610401 10 C s 266 -3.984655 11 N s
268 3.897130 11 N py 382 -3.743998 16 H s
295 -3.629800 12 N s 499 -3.206088 21 O s
211 3.116588 9 N pz 17 2.842354 1 C pz
45 2.821948 2 C py 103 2.741040 4 C py
Vector 96 Occ=0.000000D+00 E= 1.228252D-01
MO Center= 4.1D-01, 6.4D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.331214 14 N s 470 5.137437 20 O s
237 -4.873807 10 C s 268 4.880694 11 N py
101 4.439509 4 C s 160 -4.272921 6 C px
16 4.211488 1 C py 15 3.622869 1 C px
499 -3.511059 21 O s 266 -2.912065 11 N s
Vector 97 Occ=0.000000D+00 E= 1.302808D-01
MO Center= -3.5D-01, 9.6D-01, -7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.693151 9 N s 17 -7.885497 1 C pz
16 -7.120789 1 C py 46 6.200627 2 C pz
266 -5.447424 11 N s 162 5.299450 6 C pz
382 -4.968862 16 H s 101 -4.824857 4 C s
75 -4.429897 3 C pz 372 4.163821 15 H s
Vector 98 Occ=0.000000D+00 E= 1.342455D-01
MO Center= 1.8D-01, 5.3D-01, -6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.995214 1 C py 101 16.189869 4 C s
237 -9.762330 10 C s 160 -8.156649 6 C px
208 -8.026659 9 N s 266 -6.801896 11 N s
132 6.675678 5 C py 159 -4.922498 6 C s
14 4.505078 1 C s 43 -4.336672 2 C s
Vector 99 Occ=0.000000D+00 E= 1.358821D-01
MO Center= -1.1D+00, -5.7D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.742728 2 C px 567 -5.844872 24 O s
15 -5.256731 1 C px 73 -5.100331 3 C px
103 -5.029442 4 C py 45 -4.672665 2 C py
132 4.477266 5 C py 237 4.488268 10 C s
538 4.472583 23 O s 296 -4.415138 12 N px
Vector 100 Occ=0.000000D+00 E= 1.369229D-01
MO Center= -2.2D-01, 6.2D-01, -5.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.713153 11 N s 16 -11.846849 1 C py
101 -11.872845 4 C s 208 -7.349786 9 N s
44 -5.452395 2 C px 382 5.476118 16 H s
162 4.669341 6 C pz 237 4.522740 10 C s
159 4.486567 6 C s 269 -4.472052 11 N pz
Vector 101 Occ=0.000000D+00 E= 1.470553D-01
MO Center= -5.1D-01, 7.7D-01, -4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.913107 6 C px 16 -10.846172 1 C py
208 10.309332 9 N s 353 -8.573613 14 N s
101 -8.217247 4 C s 15 -7.497712 1 C px
237 7.060920 10 C s 74 -4.709167 3 C py
43 4.362102 2 C s 131 -4.233674 5 C px
Vector 102 Occ=0.000000D+00 E= 1.490793D-01
MO Center= -3.9D-01, -3.4D-01, -5.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.557600 1 C py 101 10.427509 4 C s
44 9.118486 2 C px 15 -7.923931 1 C px
237 -7.602766 10 C s 132 7.156339 5 C py
102 5.934840 4 C px 266 -5.874068 11 N s
159 -5.387104 6 C s 160 5.404127 6 C px
Vector 103 Occ=0.000000D+00 E= 1.553379D-01
MO Center= -2.2D-01, -4.4D-01, -4.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.841246 14 N s 44 -6.818407 2 C px
160 -5.546109 6 C px 15 4.968026 1 C px
131 4.794106 5 C px 188 -4.769527 8 H s
295 -4.548841 12 N s 73 4.231279 3 C px
268 3.995023 11 N py 567 3.918995 24 O s
Vector 104 Occ=0.000000D+00 E= 1.557268D-01
MO Center= 4.5D-01, 3.1D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.739317 14 N s 208 -9.479715 9 N s
266 8.070468 11 N s 237 -7.453221 10 C s
470 5.189327 20 O s 499 -5.208552 21 O s
269 -4.464099 11 N pz 160 -4.364416 6 C px
44 4.023507 2 C px 268 3.713105 11 N py
Vector 105 Occ=0.000000D+00 E= 1.581419D-01
MO Center= 1.8D-01, 5.9D-01, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 7.118598 2 C py 16 -6.610468 1 C py
74 -5.595569 3 C py 101 -5.528880 4 C s
441 -5.310973 19 O s 392 -4.585424 17 H s
266 4.427478 11 N s 43 4.344983 2 C s
353 4.248621 14 N s 132 -4.016318 5 C py
Vector 106 Occ=0.000000D+00 E= 1.662109D-01
MO Center= -2.9D-01, 2.5D-01, -3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.685291 1 C py 101 14.599104 4 C s
266 -10.350464 11 N s 295 -10.398242 12 N s
74 8.283251 3 C py 132 7.953061 5 C py
160 -5.780969 6 C px 103 -5.158823 4 C py
237 -5.153458 10 C s 441 -4.955035 19 O s
Vector 107 Occ=0.000000D+00 E= 1.718937D-01
MO Center= 8.1D-01, 2.8D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.079261 18 O s 46 -5.767532 2 C pz
538 -4.911117 23 O s 237 -4.316473 10 C s
355 4.283048 14 N py 266 4.260336 11 N s
208 -4.142732 9 N s 441 -4.160594 19 O s
295 3.736344 12 N s 354 -3.616170 14 N px
Vector 108 Occ=0.000000D+00 E= 1.780851D-01
MO Center= -6.7D-01, -1.4D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.960798 6 C px 208 11.210747 9 N s
353 -11.081635 14 N s 266 -9.387410 11 N s
17 -5.838321 1 C pz 211 4.887893 9 N pz
15 -4.624275 1 C px 268 3.879729 11 N py
412 3.716662 18 O s 45 -3.546010 2 C py
Vector 109 Occ=0.000000D+00 E= 1.809723D-01
MO Center= -6.0D-01, -8.0D-01, -3.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.602200 12 N s 44 15.637430 2 C px
45 -10.209709 2 C py 46 -9.188563 2 C pz
74 7.217030 3 C py 17 6.977405 1 C pz
16 6.409453 1 C py 159 -6.261196 6 C s
103 -6.071984 4 C py 538 -5.869477 23 O s
Vector 110 Occ=0.000000D+00 E= 1.821099D-01
MO Center= -5.9D-02, -1.2D+00, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.774116 11 N s 295 -11.910408 12 N s
16 -10.616248 1 C py 101 -9.929578 4 C s
103 -9.322518 4 C py 44 -7.964972 2 C px
237 7.465100 10 C s 131 -5.367004 5 C px
208 -5.232497 9 N s 188 4.453986 8 H s
Vector 111 Occ=0.000000D+00 E= 1.851638D-01
MO Center= -3.1D-01, -6.6D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.583033 1 C py 208 -11.134878 9 N s
17 10.218297 1 C pz 160 -9.893001 6 C px
15 9.382084 1 C px 101 8.683386 4 C s
46 -6.757620 2 C pz 44 -6.466447 2 C px
295 -5.302418 12 N s 162 -5.185708 6 C pz
Vector 112 Occ=0.000000D+00 E= 1.864929D-01
MO Center= -2.8D-01, -5.9D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.207661 14 N s 160 -9.616006 6 C px
162 8.897028 6 C pz 161 -6.322100 6 C py
17 -6.049181 1 C pz 441 -5.318009 19 O s
132 4.966514 5 C py 43 -4.468845 2 C s
74 4.251401 3 C py 103 -4.094174 4 C py
Vector 113 Occ=0.000000D+00 E= 1.965823D-01
MO Center= -1.4D-01, 6.2D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.092184 10 C s 266 13.239218 11 N s
160 11.892591 6 C px 101 -11.789989 4 C s
353 -11.544084 14 N s 208 -11.287249 9 N s
16 -11.143424 1 C py 162 -8.078333 6 C pz
132 -6.272547 5 C py 17 5.963321 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085622D-01
MO Center= 6.0D-01, -3.2D-01, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.282230 1 C py 101 19.471994 4 C s
353 -16.744680 14 N s 266 -12.189694 11 N s
237 -11.213896 10 C s 132 8.719415 5 C py
72 8.073671 3 C s 295 -7.918070 12 N s
14 7.480129 1 C s 268 7.374459 11 N py
Vector 115 Occ=0.000000D+00 E= 2.100838D-01
MO Center= 3.4D-01, 4.6D-03, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.428855 1 C py 160 -5.894433 6 C px
208 -5.417166 9 N s 101 4.700691 4 C s
15 4.223954 1 C px 355 -3.854593 14 N py
74 3.693055 3 C py 412 -3.445241 18 O s
353 3.212921 14 N s 237 -2.963538 10 C s
Vector 116 Occ=0.000000D+00 E= 2.139140D-01
MO Center= -1.0D-01, -1.6D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.449725 1 C pz 295 -6.381038 12 N s
16 -6.199167 1 C py 46 -5.670418 2 C pz
353 5.236251 14 N s 101 -5.170813 4 C s
266 5.080153 11 N s 162 -5.007473 6 C pz
44 -4.641538 2 C px 160 -4.323650 6 C px
Vector 117 Occ=0.000000D+00 E= 2.188451D-01
MO Center= 2.5D-01, -6.7D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.593688 2 C px 295 10.366977 12 N s
15 -7.013369 1 C px 16 6.179492 1 C py
45 -5.883807 2 C py 159 -5.289990 6 C s
188 -5.082254 8 H s 131 5.012700 5 C px
567 -4.874702 24 O s 160 4.514252 6 C px
Vector 118 Occ=0.000000D+00 E= 2.244772D-01
MO Center= -3.3D-02, -3.8D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.816820 1 C py 101 12.900628 4 C s
44 8.873490 2 C px 266 -8.383680 11 N s
74 7.282809 3 C py 353 6.998753 14 N s
159 -6.245988 6 C s 237 -6.136729 10 C s
162 5.524932 6 C pz 208 -4.889780 9 N s
Vector 119 Occ=0.000000D+00 E= 2.274942D-01
MO Center= 4.0D-02, -1.3D-01, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.339037 1 C pz 46 -7.350523 2 C pz
266 6.856862 11 N s 15 5.700123 1 C px
16 -5.406551 1 C py 160 -4.651414 6 C px
297 4.526278 12 N py 538 -4.542275 23 O s
73 -4.421248 3 C px 211 -4.367347 9 N pz
Vector 120 Occ=0.000000D+00 E= 2.316342D-01
MO Center= -3.6D-01, 4.4D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.570978 14 N s 237 8.521053 10 C s
160 -8.320511 6 C px 16 -6.452512 1 C py
470 -4.937172 20 O s 161 -4.877862 6 C py
17 -4.647000 1 C pz 101 -4.548156 4 C s
295 4.570112 12 N s 162 4.475829 6 C pz
Vector 121 Occ=0.000000D+00 E= 2.393730D-01
MO Center= -2.0D-01, -1.9D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.209811 6 C px 16 -9.865620 1 C py
353 -9.222645 14 N s 15 -8.857520 1 C px
101 -7.573027 4 C s 131 -6.739717 5 C px
43 5.928781 2 C s 161 4.835881 6 C py
295 -3.854132 12 N s 132 -3.555369 5 C py
Vector 122 Occ=0.000000D+00 E= 2.428405D-01
MO Center= -6.0D-01, -1.1D+00, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.987453 1 C py 237 -12.402311 10 C s
101 11.203988 4 C s 45 9.426393 2 C py
103 8.488444 4 C py 132 6.970147 5 C py
208 -6.217535 9 N s 297 -5.603022 12 N py
162 4.789608 6 C pz 17 -4.325247 1 C pz
Vector 123 Occ=0.000000D+00 E= 2.500384D-01
MO Center= -6.1D-01, 2.4D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.336986 2 C px 16 11.398070 1 C py
101 11.270642 4 C s 15 -10.341260 1 C px
237 -9.125506 10 C s 73 -7.047818 3 C px
132 5.738855 5 C py 266 -5.585394 11 N s
72 4.983295 3 C s 17 -4.702762 1 C pz
Vector 124 Occ=0.000000D+00 E= 2.521479D-01
MO Center= -6.9D-01, -9.8D-02, 8.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.518120 1 C pz 237 8.477659 10 C s
162 -8.049623 6 C pz 297 -7.834421 12 N py
538 7.108849 23 O s 295 -7.034524 12 N s
16 -6.071483 1 C py 160 5.785818 6 C px
101 -5.486714 4 C s 45 5.447915 2 C py
Vector 125 Occ=0.000000D+00 E= 2.579339D-01
MO Center= 3.1D-01, -5.7D-01, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.474721 11 N s 237 -9.808472 10 C s
132 -9.094672 5 C py 101 -7.944892 4 C s
16 -7.554318 1 C py 17 -6.063904 1 C pz
43 5.963098 2 C s 159 5.259888 6 C s
161 5.176038 6 C py 74 -4.846636 3 C py
Vector 126 Occ=0.000000D+00 E= 2.600251D-01
MO Center= 1.6D-02, -2.7D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.624709 1 C py 101 26.154936 4 C s
208 -21.082399 9 N s 17 15.051776 1 C pz
160 -12.845609 6 C px 74 10.769109 3 C py
132 10.775326 5 C py 15 10.621695 1 C px
237 -10.633123 10 C s 46 -10.192369 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.620493D-01
MO Center= -2.3D-01, -8.8D-01, 1.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.862397 1 C py 101 9.905291 4 C s
295 -9.675333 12 N s 266 -8.778466 11 N s
15 -6.752810 1 C px 45 6.096058 2 C py
237 -6.012771 10 C s 132 5.613840 5 C py
131 -5.408114 5 C px 102 4.912506 4 C px
Vector 128 Occ=0.000000D+00 E= 2.692082D-01
MO Center= -2.2D-01, 4.0D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 16.219480 10 C s 208 -10.337087 9 N s
266 8.584996 11 N s 295 7.262983 12 N s
44 6.193996 2 C px 15 -5.849810 1 C px
233 5.400259 10 C s 101 -4.223687 4 C s
161 -4.013000 6 C py 160 3.811784 6 C px
Vector 129 Occ=0.000000D+00 E= 2.763766D-01
MO Center= -3.3D-01, 2.1D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 17.722067 1 C pz 46 -13.634457 2 C pz
162 -11.313827 6 C pz 295 10.503737 12 N s
237 -8.343623 10 C s 353 -8.371764 14 N s
16 8.152223 1 C py 101 7.598354 4 C s
266 -7.306892 11 N s 15 6.624068 1 C px
Vector 130 Occ=0.000000D+00 E= 2.795867D-01
MO Center= 1.7D-01, -9.0D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.000346 9 N s 44 -4.970840 2 C px
297 4.468115 12 N py 499 4.410835 21 O s
16 -4.307898 1 C py 104 3.989125 4 C pz
131 3.961650 5 C px 266 -3.976672 11 N s
15 3.896652 1 C px 103 -3.681733 4 C py
Vector 131 Occ=0.000000D+00 E= 2.872071D-01
MO Center= -1.2D-01, 2.8D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.254174 9 N s 353 14.892633 14 N s
15 -14.590924 1 C px 16 -13.247838 1 C py
101 -11.789881 4 C s 161 -9.682616 6 C py
131 -7.882270 5 C px 160 7.141908 6 C px
233 -6.501125 10 C s 73 -6.432365 3 C px
Vector 132 Occ=0.000000D+00 E= 2.901377D-01
MO Center= 2.7D-01, -6.3D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.601470 9 N s 161 -9.512304 6 C py
355 8.274109 14 N py 16 -7.856403 1 C py
353 7.436182 14 N s 14 -7.332327 1 C s
101 -7.363826 4 C s 441 -7.030784 19 O s
72 -6.791743 3 C s 73 6.260110 3 C px
Vector 133 Occ=0.000000D+00 E= 2.928582D-01
MO Center= 6.4D-01, 1.5D-02, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.228207 14 N s 16 7.525105 1 C py
208 -6.486553 9 N s 155 -5.289844 6 C s
101 4.958088 4 C s 354 -4.518302 14 N px
159 -4.347202 6 C s 238 3.748009 10 C px
324 3.350398 13 O s 392 -3.265982 17 H s
Vector 134 Occ=0.000000D+00 E= 2.950258D-01
MO Center= -2.4D-01, -1.7D+00, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.763760 5 C px 73 12.088916 3 C px
102 -9.014455 4 C px 266 9.024045 11 N s
160 -8.823429 6 C px 208 -8.111797 9 N s
188 -7.847557 8 H s 15 7.421681 1 C px
44 -6.286696 2 C px 103 5.125654 4 C py
Vector 135 Occ=0.000000D+00 E= 2.987342D-01
MO Center= -1.1D+00, -6.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.742130 1 C py 101 15.624745 4 C s
208 -13.736369 9 N s 15 13.574701 1 C px
295 12.252137 12 N s 160 -10.693755 6 C px
43 -8.890540 2 C s 266 -7.291402 11 N s
74 6.649529 3 C py 237 -5.966217 10 C s
Vector 136 Occ=0.000000D+00 E= 3.018899D-01
MO Center= 3.5D-01, -4.9D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.894292 14 N s 15 -5.571945 1 C px
44 5.440364 2 C px 160 5.042284 6 C px
355 -4.763200 14 N py 46 -4.285050 2 C pz
210 4.103992 9 N py 298 4.119564 12 N pz
412 -3.888922 18 O s 354 -3.725182 14 N px
Vector 137 Occ=0.000000D+00 E= 3.126216D-01
MO Center= 9.6D-01, 4.8D-01, -6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.469025 14 N s 101 7.252637 4 C s
16 6.702409 1 C py 266 -6.692936 11 N s
237 -4.221411 10 C s 74 3.904577 3 C py
159 -3.697090 6 C s 269 3.705295 11 N pz
45 -3.379967 2 C py 267 3.312070 11 N px
Vector 138 Occ=0.000000D+00 E= 3.141012D-01
MO Center= -2.2D-01, -1.6D-01, 4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.004278 9 N s 266 -17.011643 11 N s
16 -15.140609 1 C py 160 9.346118 6 C px
15 -8.594914 1 C px 296 -7.787251 12 N px
161 6.934766 6 C py 45 6.830642 2 C py
43 6.377057 2 C s 101 -6.324361 4 C s
Vector 139 Occ=0.000000D+00 E= 3.158023D-01
MO Center= -6.6D-01, 5.8D-01, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.132744 9 N s 295 9.483357 12 N s
237 -8.589645 10 C s 296 6.967337 12 N px
39 -6.164683 2 C s 160 -6.168676 6 C px
15 5.557846 1 C px 44 -5.328876 2 C px
43 -5.269325 2 C s 16 4.394918 1 C py
Vector 140 Occ=0.000000D+00 E= 3.177233D-01
MO Center= 2.0D-01, -3.0D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.326720 11 N s 208 -11.705794 9 N s
295 -9.941243 12 N s 101 -8.581953 4 C s
210 -7.607721 9 N py 16 -6.899871 1 C py
324 6.640630 13 O s 45 5.927638 2 C py
73 -5.579432 3 C px 74 -5.531218 3 C py
Vector 141 Occ=0.000000D+00 E= 3.232683D-01
MO Center= 2.9D-01, 6.6D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.720491 11 N s 208 -21.982667 9 N s
211 -10.995771 9 N pz 269 -9.594208 11 N pz
17 8.962918 1 C pz 237 -6.727430 10 C s
162 -6.500186 6 C pz 44 -5.859657 2 C px
15 5.034105 1 C px 356 4.847889 14 N pz
Vector 142 Occ=0.000000D+00 E= 3.255207D-01
MO Center= 3.5D-01, 3.8D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.855484 11 N s 161 -12.058142 6 C py
208 -11.788330 9 N s 101 -10.713254 4 C s
268 -9.699777 11 N py 211 -9.451275 9 N pz
15 -8.094714 1 C px 103 -7.622805 4 C py
44 6.236387 2 C px 470 -6.111684 20 O s
Vector 143 Occ=0.000000D+00 E= 3.317010D-01
MO Center= 1.0D-01, 1.4D+00, 7.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.035521 10 C s 266 -9.945158 11 N s
295 -7.269318 12 N s 211 5.121450 9 N pz
44 -4.422976 2 C px 240 4.267567 10 C pz
131 4.090651 5 C px 208 4.097266 9 N s
353 -3.938896 14 N s 160 -3.841949 6 C px
Vector 144 Occ=0.000000D+00 E= 3.362299D-01
MO Center= -5.1D-01, 1.3D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.499623 9 N py 237 -12.324775 10 C s
353 9.627946 14 N s 101 8.926584 4 C s
266 -8.213360 11 N s 45 8.138929 2 C py
160 -7.900746 6 C px 10 7.782386 1 C s
208 -7.495942 9 N s 73 -6.169783 3 C px
Vector 145 Occ=0.000000D+00 E= 3.406941D-01
MO Center= -5.2D-01, -8.5D-01, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.646557 3 C py 15 4.978924 1 C px
295 -4.747185 12 N s 162 -4.489714 6 C pz
17 4.376520 1 C pz 160 -4.312957 6 C px
353 -4.225159 14 N s 355 -4.053444 14 N py
441 4.071833 19 O s 131 3.934274 5 C px
Vector 146 Occ=0.000000D+00 E= 3.474268D-01
MO Center= 8.2D-01, -2.3D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.987330 11 N s 101 -23.431700 4 C s
16 -20.667702 1 C py 160 15.737278 6 C px
211 -9.701097 9 N pz 14 -8.986807 1 C s
441 -8.607928 19 O s 15 -7.596532 1 C px
208 -7.438249 9 N s 43 7.294941 2 C s
Vector 147 Occ=0.000000D+00 E= 3.495747D-01
MO Center= -2.7D-01, -2.2D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.205396 1 C py 101 26.224945 4 C s
266 -23.880721 11 N s 237 -15.210043 10 C s
159 -10.568144 6 C s 44 9.841411 2 C px
132 7.942170 5 C py 353 7.816627 14 N s
15 -7.635444 1 C px 103 7.673151 4 C py
Vector 148 Occ=0.000000D+00 E= 3.555491D-01
MO Center= 7.7D-01, -2.6D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.684591 1 C py 160 -15.083327 6 C px
208 -10.122352 9 N s 101 8.495014 4 C s
43 -6.635431 2 C s 353 6.635647 14 N s
159 -5.561345 6 C s 355 -5.550722 14 N py
131 5.520246 5 C px 103 5.202212 4 C py
Vector 149 Occ=0.000000D+00 E= 3.605902D-01
MO Center= -1.0D+00, -1.3D-01, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.154564 11 N s 44 15.090506 2 C px
45 -12.494170 2 C py 15 -10.056782 1 C px
353 10.085970 14 N s 16 9.976332 1 C py
208 -8.827240 9 N s 159 -8.722072 6 C s
74 7.585189 3 C py 161 -6.407339 6 C py
Vector 150 Occ=0.000000D+00 E= 3.625009D-01
MO Center= 4.1D-01, 7.5D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 30.326748 11 N s 208 -18.825536 9 N s
211 -13.744594 9 N pz 101 -10.170914 4 C s
295 9.568905 12 N s 268 -9.077585 11 N py
45 -7.433961 2 C py 353 7.392577 14 N s
14 -7.174670 1 C s 160 -6.046508 6 C px
Vector 151 Occ=0.000000D+00 E= 3.683453D-01
MO Center= 2.5D-01, 2.0D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.588481 1 C py 101 14.388818 4 C s
237 -11.977036 10 C s 208 -11.555889 9 N s
160 -9.117992 6 C px 45 7.168963 2 C py
353 6.445944 14 N s 103 6.058748 4 C py
412 -5.643282 18 O s 355 -5.579428 14 N py
Vector 152 Occ=0.000000D+00 E= 3.717099D-01
MO Center= -2.5D-01, 4.0D-01, 6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.125573 4 C py 266 -12.939200 11 N s
297 -11.988181 12 N py 16 11.290880 1 C py
161 10.311819 6 C py 538 9.968165 23 O s
295 -9.871982 12 N s 101 7.768836 4 C s
45 6.383384 2 C py 74 -6.214550 3 C py
Vector 153 Occ=0.000000D+00 E= 3.789257D-01
MO Center= -2.4D-01, -5.4D-01, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.837331 1 C py 101 13.501412 4 C s
103 13.240492 4 C py 208 -12.226897 9 N s
295 -12.093485 12 N s 45 11.960576 2 C py
353 -7.020867 14 N s 355 -6.739830 14 N py
441 6.580900 19 O s 74 -6.437842 3 C py
Vector 154 Occ=0.000000D+00 E= 3.829499D-01
MO Center= 1.2D-01, 8.2D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 35.889349 1 C py 101 35.787440 4 C s
266 -30.601891 11 N s 208 -24.912733 9 N s
237 -13.276614 10 C s 14 12.011091 1 C s
44 11.863083 2 C px 72 11.722243 3 C s
103 11.673664 4 C py 45 10.094859 2 C py
Vector 155 Occ=0.000000D+00 E= 3.895343D-01
MO Center= 5.4D-02, 7.2D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 45.320821 11 N s 101 -35.586966 4 C s
16 -31.594241 1 C py 211 -16.852908 9 N pz
237 16.399566 10 C s 208 -16.262823 9 N s
132 -14.365954 5 C py 44 -12.789645 2 C px
74 -12.253166 3 C py 14 -12.003075 1 C s
Vector 156 Occ=0.000000D+00 E= 3.951963D-01
MO Center= -6.3D-01, 1.6D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.526346 12 N s 16 22.451823 1 C py
160 -19.928870 6 C px 101 19.238651 4 C s
208 -13.930637 9 N s 353 12.987355 14 N s
15 12.510957 1 C px 43 -11.956408 2 C s
567 -10.949760 24 O s 412 -9.163195 18 O s
Vector 157 Occ=0.000000D+00 E= 3.997721D-01
MO Center= 2.9D-01, 5.3D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.148733 9 N s 16 -23.237403 1 C py
101 -14.094933 4 C s 353 13.498727 14 N s
160 10.405232 6 C px 470 9.790604 20 O s
17 -9.514856 1 C pz 15 -8.794333 1 C px
266 -8.575163 11 N s 268 7.952462 11 N py
Vector 158 Occ=0.000000D+00 E= 4.119130D-01
MO Center= 8.0D-01, 7.6D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.432308 9 N s 353 -26.644148 14 N s
295 15.333270 12 N s 16 -15.202635 1 C py
160 13.635186 6 C px 266 -13.599995 11 N s
441 11.191418 19 O s 267 10.132740 11 N px
101 -9.654554 4 C s 412 9.199549 18 O s
Vector 159 Occ=0.000000D+00 E= 4.136677D-01
MO Center= -7.8D-01, 7.2D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.638622 2 C px 295 19.676823 12 N s
15 -15.352534 1 C px 237 12.781804 10 C s
296 -11.780388 12 N px 266 10.628616 11 N s
45 -10.441443 2 C py 567 -10.102988 24 O s
160 9.875382 6 C px 470 -9.031017 20 O s
Vector 160 Occ=0.000000D+00 E= 4.179461D-01
MO Center= 7.6D-01, 1.9D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 26.890708 14 N s 208 21.264487 9 N s
16 -13.864466 1 C py 237 11.611092 10 C s
295 11.468502 12 N s 266 -10.903556 11 N s
412 -10.495738 18 O s 101 -9.772572 4 C s
441 -8.883518 19 O s 269 8.768119 11 N pz
Vector 161 Occ=0.000000D+00 E= 4.275956D-01
MO Center= -4.5D-01, 2.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.441543 11 N s 101 -15.918460 4 C s
16 -14.908855 1 C py 211 -13.884708 9 N pz
295 13.121090 12 N s 160 12.882613 6 C px
567 -9.751997 24 O s 210 9.574502 9 N py
17 9.514650 1 C pz 44 8.777166 2 C px
Vector 162 Occ=0.000000D+00 E= 4.377006D-01
MO Center= -4.7D-01, -3.7D-02, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.285953 11 N s 160 -11.884978 6 C px
15 9.604556 1 C px 44 -8.232083 2 C px
237 -7.034637 10 C s 162 6.578616 6 C pz
208 -6.579221 9 N s 17 -6.288094 1 C pz
353 5.785639 14 N s 68 5.544409 3 C s
Vector 163 Occ=0.000000D+00 E= 4.446136D-01
MO Center= -2.4D-02, -1.5D-01, -9.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.416306 1 C py 101 13.209616 4 C s
470 -11.225961 20 O s 160 -10.720849 6 C px
15 8.179632 1 C px 74 7.987040 3 C py
266 -7.855864 11 N s 499 7.558549 21 O s
39 -6.837006 2 C s 155 -6.630481 6 C s
Vector 164 Occ=0.000000D+00 E= 4.491182D-01
MO Center= -1.5D-02, -1.3D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.354667 11 N s 101 -16.134574 4 C s
470 -14.446945 20 O s 44 -13.107295 2 C px
74 -10.758361 3 C py 16 -10.391679 1 C py
132 -8.283171 5 C py 46 8.062458 2 C pz
17 -7.673060 1 C pz 103 7.030708 4 C py
Vector 165 Occ=0.000000D+00 E= 4.577097D-01
MO Center= 1.1D-02, -5.0D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.989391 1 C py 101 12.894260 4 C s
208 -11.513472 9 N s 441 11.129635 19 O s
355 -5.959482 14 N py 210 5.783163 9 N py
324 -5.605611 13 O s 412 -5.254442 18 O s
39 4.844350 2 C s 353 -4.668473 14 N s
Vector 166 Occ=0.000000D+00 E= 4.667114D-01
MO Center= -3.5D-01, -5.9D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 16.853891 12 N s 266 12.714378 11 N s
538 -11.632463 23 O s 237 -9.914881 10 C s
353 8.736377 14 N s 441 -8.528403 19 O s
44 8.252309 2 C px 499 -8.125297 21 O s
68 -8.036352 3 C s 412 7.149351 18 O s
Vector 167 Occ=0.000000D+00 E= 4.674026D-01
MO Center= -8.6D-01, -7.6D-02, 5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.138542 9 N s 538 -11.669988 23 O s
266 -9.996006 11 N s 567 9.801072 24 O s
499 8.581269 21 O s 268 -7.818576 11 N py
160 7.198616 6 C px 297 6.830305 12 N py
298 6.569779 12 N pz 269 6.527153 11 N pz
Vector 168 Occ=0.000000D+00 E= 4.763383D-01
MO Center= 2.0D-01, 3.0D-01, -6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.921809 12 N s 353 -13.347882 14 N s
441 13.034029 19 O s 210 -12.470300 9 N py
538 -12.223781 23 O s 266 10.896220 11 N s
160 9.621032 6 C px 211 6.376721 9 N pz
126 6.304552 5 C s 101 -6.063590 4 C s
Vector 169 Occ=0.000000D+00 E= 4.787193D-01
MO Center= 8.9D-02, -1.3D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.595708 11 N s 441 12.625411 19 O s
412 -11.494316 18 O s 470 -9.850120 20 O s
268 -9.682203 11 N py 208 -9.493769 9 N s
567 -8.920357 24 O s 68 -8.474014 3 C s
295 8.189543 12 N s 44 7.518660 2 C px
Vector 170 Occ=0.000000D+00 E= 4.830320D-01
MO Center= -2.1D-01, -6.0D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.520852 11 N s 567 14.426598 24 O s
160 -12.769704 6 C px 101 -12.384081 4 C s
412 -12.211894 18 O s 538 -12.102144 23 O s
353 11.895864 14 N s 44 -11.527059 2 C px
15 10.852239 1 C px 296 10.631633 12 N px
Vector 171 Occ=0.000000D+00 E= 4.956030D-01
MO Center= -6.4D-01, 1.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.701872 11 N s 16 -21.138383 1 C py
101 -19.617142 4 C s 499 -15.226516 21 O s
567 -11.490219 24 O s 268 10.895745 11 N py
538 10.001651 23 O s 470 9.551977 20 O s
210 -8.588482 9 N py 237 8.412878 10 C s
Vector 172 Occ=0.000000D+00 E= 5.005568D-01
MO Center= -1.2D-01, 7.3D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 13.358733 21 O s 16 10.458510 1 C py
470 -10.148130 20 O s 101 9.972203 4 C s
567 -9.957794 24 O s 266 -9.629667 11 N s
237 -8.892603 10 C s 10 -7.018729 1 C s
538 6.602332 23 O s 44 5.825169 2 C px
center of mass
--------------
x = -0.06977133 y = -0.02966531 z = 0.03334713
moments of inertia (a.u.)
------------------
4083.143093683414 -142.878272449258 589.396816848825
-142.878272449258 3681.820677715232 -533.785327535749
589.396816848825 -533.785327535749 6135.430172400911
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.177878 5.256328 5.256328 -10.690533
1 0 1 0 -2.195031 1.688265 1.688265 -5.571562
1 0 0 1 -1.578702 -0.473746 -0.473746 -0.631210
2 2 0 0 -88.867409 -771.376739 -771.376739 1453.886070
2 1 1 0 -4.988121 -34.671518 -34.671518 64.354915
2 1 0 1 1.025425 148.589334 148.589334 -296.153244
2 0 2 0 -67.707605 -900.254920 -900.254920 1732.802235
2 0 1 1 -3.741421 -129.914894 -129.914894 256.088367
2 0 0 2 -79.456541 -250.270962 -250.270962 421.085384
Line search:
step= 1.00 grad=-1.8D-07 hess=-7.1D-07 energy= -1015.931802 mode=accept
new step= 1.00 predicted energy= -1015.931802
--------
Step 46
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07038116 0.06594636 -0.17795538
2 C 6.0000 -1.27272400 -0.59202838 0.12563487
3 C 6.0000 -1.41497600 -1.96503198 0.05740837
4 C 6.0000 -0.32052226 -2.75296401 -0.28518571
5 C 6.0000 0.89193327 -2.14611096 -0.59312245
6 C 6.0000 0.98501601 -0.76598685 -0.56157798
7 H 1.0000 -2.36710397 -2.42055628 0.27828572
8 H 1.0000 1.76472309 -2.72519097 -0.85890191
9 N 7.0000 0.09621194 1.46807825 -0.10739183
10 C 6.0000 -0.39312125 2.39288728 -1.12349869
11 N 7.0000 0.45833924 1.99044929 1.12334123
12 N 7.0000 -2.48089012 0.16309290 0.53878448
13 O 8.0000 -0.50471120 -4.09372357 -0.30758750
14 N 7.0000 2.28789621 -0.19472840 -0.96760029
15 H 1.0000 -1.32843961 2.85874129 -0.81592269
16 H 1.0000 -0.53752482 1.81991990 -2.03449238
17 H 1.0000 0.35332802 3.16059119 -1.30520885
18 O 8.0000 3.28794991 -0.78748440 -0.59238940
19 O 8.0000 2.27108190 0.79873637 -1.67736798
20 O 8.0000 0.79433164 1.18563419 1.98363617
21 O 8.0000 0.43400766 3.20478371 1.22461053
22 H 1.0000 0.31221448 -4.54973374 -0.53476370
23 O 8.0000 -2.32414264 1.21368122 1.13910929
24 O 8.0000 -3.56059633 -0.33420607 0.25209245
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3750264036
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.6905329198 -5.5715619029 -0.6312101341
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931802351256
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133001 0.124621 -0.336287 -0.000002 -0.000010 0.000037
2 C -2.405100 -1.118771 0.237415 0.000051 0.000024 -0.000029
3 C -2.673917 -3.713372 0.108486 -0.000008 0.000016 0.000007
4 C -0.605699 -5.202348 -0.538923 0.000001 0.000015 -0.000011
5 C 1.685509 -4.055562 -1.120839 0.000005 0.000015 0.000004
6 C 1.861410 -1.447505 -1.061229 -0.000023 0.000013 -0.000010
7 H -4.473178 -4.574188 0.525884 0.000006 -0.000005 -0.000007
8 H 3.334843 -5.149864 -1.623089 -0.000001 -0.000004 -0.000005
9 N 0.181814 2.774266 -0.202941 0.000006 -0.000005 0.000006
10 C -0.742891 4.521901 -2.123105 -0.000011 -0.000011 -0.000006
11 N 0.866136 3.761404 2.122807 -0.000011 -0.000040 -0.000007
12 N -4.688203 0.308201 1.018155 -0.000041 -0.000083 -0.000006
13 O -0.953766 -7.736016 -0.581256 0.000008 -0.000012 0.000035
14 N 4.323497 -0.367983 -1.828499 0.000000 0.000008 0.000007
15 H -2.510387 5.402238 -1.541870 0.000007 0.000000 -0.000005
16 H -1.015775 3.439150 -3.844633 -0.000003 0.000004 0.000011
17 H 0.667693 5.972651 -2.466487 -0.000002 0.000008 -0.000001
18 O 6.213324 -1.488130 -1.119454 -0.000005 0.000004 -0.000009
19 O 4.291722 1.509393 -3.169766 -0.000002 -0.000012 0.000012
20 O 1.501069 2.240524 3.748529 -0.000008 0.000030 -0.000025
21 O 0.820156 6.056163 2.314178 -0.000001 -0.000016 0.000005
22 H 0.590000 -8.597750 -1.010557 0.000003 -0.000001 -0.000019
23 O -4.391993 2.293525 2.152604 0.000006 0.000043 0.000017
24 O -6.728551 -0.631558 0.476386 0.000026 0.000018 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.78 |
----------------------------------------
| WALL | 0.03 | 64.64 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 46 -1015.93180235 -8.9D-07 0.00005 0.00001 0.00149 0.00516 13184.4
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40383 -0.00004
2 Stretch 1 6 1.39755 -0.00002
3 Stretch 1 9 1.41376 -0.00003
4 Stretch 2 3 1.38204 -0.00001
5 Stretch 2 12 1.48343 0.00000
6 Stretch 3 4 1.39142 -0.00001
7 Stretch 3 7 1.07835 0.00000
8 Stretch 4 5 1.39038 -0.00001
9 Stretch 4 13 1.35354 0.00001
10 Stretch 5 6 1.38362 -0.00001
11 Stretch 5 8 1.08062 0.00000
12 Stretch 6 14 1.47942 -0.00001
13 Stretch 9 10 1.45849 0.00000
14 Stretch 9 11 1.38518 -0.00004
15 Stretch 10 15 1.08924 -0.00001
16 Stretch 10 16 1.08584 -0.00001
17 Stretch 10 17 1.08608 0.00001
18 Stretch 11 20 1.22504 -0.00004
19 Stretch 11 21 1.21879 -0.00002
20 Stretch 12 23 1.22012 0.00005
21 Stretch 12 24 1.22281 -0.00003
22 Stretch 13 22 0.96277 0.00000
23 Stretch 14 18 1.22158 -0.00001
24 Stretch 14 19 1.22108 -0.00002
25 Bend 1 2 3 122.89612 0.00001
26 Bend 1 2 12 121.27812 0.00001
27 Bend 1 6 5 123.31422 0.00000
28 Bend 1 6 14 120.69957 0.00000
29 Bend 1 9 10 123.68076 0.00001
30 Bend 1 9 11 116.69032 -0.00001
31 Bend 2 1 6 115.28652 0.00001
32 Bend 2 1 9 123.70922 0.00000
33 Bend 2 3 4 119.58885 0.00000
34 Bend 2 3 7 120.02882 0.00000
35 Bend 2 12 23 118.08039 0.00000
36 Bend 2 12 24 116.53935 0.00000
37 Bend 3 2 12 115.82532 -0.00001
38 Bend 3 4 5 119.55709 -0.00001
39 Bend 3 4 13 117.25640 0.00000
40 Bend 4 3 7 120.37964 0.00000
41 Bend 4 5 6 119.27363 -0.00001
42 Bend 4 5 8 121.66161 0.00000
43 Bend 4 13 22 110.95367 0.00000
44 Bend 5 4 13 123.18521 0.00000
45 Bend 5 6 14 115.98596 0.00000
46 Bend 6 1 9 121.00404 0.00000
47 Bend 6 5 8 119.06464 0.00001
48 Bend 6 14 18 116.69886 0.00000
49 Bend 6 14 19 117.48776 0.00000
50 Bend 9 10 15 111.25746 0.00000
51 Bend 9 10 16 107.12931 0.00000
52 Bend 9 10 17 109.52267 0.00000
53 Bend 9 11 20 116.60953 0.00000
54 Bend 9 11 21 116.38127 0.00000
55 Bend 10 9 11 117.87824 0.00001
56 Bend 15 10 16 110.38887 0.00000
57 Bend 15 10 17 109.57835 0.00000
58 Bend 16 10 17 108.90627 0.00000
59 Bend 18 14 19 125.77467 0.00000
60 Bend 20 11 21 126.99115 0.00000
61 Bend 23 12 24 125.37797 0.00000
62 Torsion 1 2 3 4 2.04977 0.00000
63 Torsion 1 2 3 7 -178.54481 0.00000
64 Torsion 1 2 12 23 -30.21777 0.00001
65 Torsion 1 2 12 24 150.30267 -0.00001
66 Torsion 1 6 5 4 2.80358 0.00000
67 Torsion 1 6 5 8 -177.31731 0.00000
68 Torsion 1 6 14 18 140.57537 0.00000
69 Torsion 1 6 14 19 -41.55527 0.00000
70 Torsion 1 9 10 15 100.10117 0.00000
71 Torsion 1 9 10 16 -20.63429 0.00000
72 Torsion 1 9 10 17 -138.60496 0.00000
73 Torsion 1 9 11 20 10.52102 0.00000
74 Torsion 1 9 11 21 -170.91504 0.00000
75 Torsion 2 1 6 5 -2.62421 0.00000
76 Torsion 2 1 6 14 177.19048 0.00000
77 Torsion 2 1 9 10 -77.71714 0.00000
78 Torsion 2 1 9 11 86.85606 0.00000
79 Torsion 2 3 4 5 -1.89840 0.00000
80 Torsion 2 3 4 13 178.50356 0.00000
81 Torsion 3 2 1 6 0.16458 0.00000
82 Torsion 3 2 1 9 -179.66413 0.00000
83 Torsion 3 2 12 23 150.01579 0.00000
84 Torsion 3 2 12 24 -29.46377 -0.00001
85 Torsion 3 4 5 6 -0.42652 0.00000
86 Torsion 3 4 5 8 179.69762 0.00000
87 Torsion 3 4 13 22 -178.68856 -0.00001
88 Torsion 4 3 2 12 -178.18796 0.00000
89 Torsion 4 5 6 14 -177.01916 0.00000
90 Torsion 5 4 3 7 178.69831 0.00000
91 Torsion 5 4 13 22 1.72923 -0.00001
92 Torsion 5 6 1 9 177.20955 0.00000
93 Torsion 5 6 14 18 -39.59690 0.00000
94 Torsion 5 6 14 19 138.27246 0.00000
95 Torsion 6 1 2 12 -179.58504 0.00000
96 Torsion 6 1 9 10 102.46356 0.00000
97 Torsion 6 1 9 11 -92.96325 0.00000
98 Torsion 6 5 4 13 179.14652 0.00000
99 Torsion 7 3 2 12 1.21746 0.00000
100 Torsion 7 3 4 13 -0.89974 0.00000
101 Torsion 8 5 4 13 -0.72934 0.00000
102 Torsion 8 5 6 14 2.85995 0.00000
103 Torsion 9 1 2 12 0.58625 0.00000
104 Torsion 9 1 6 14 -2.97576 0.00000
105 Torsion 10 9 11 20 176.01877 0.00000
106 Torsion 10 9 11 21 -5.41729 0.00000
107 Torsion 11 9 10 15 -64.30195 0.00000
108 Torsion 11 9 10 16 174.96258 0.00000
109 Torsion 11 9 10 17 56.99191 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.29674E-07
Largest S eigenvalue : 6.10974E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.30D-07 5.19D-07 5.37D-07 2.08D-06 4.09D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 12658.6
Time prior to 1st pass: 12658.6
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 7002
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1015.9318015325 -2.44D+03 8.35D-06 4.97D-06 12683.9
d= 0,ls=0.0,diis 2 -1015.9318022546 -7.22D-07 2.04D-06 2.63D-07 12705.3
Total DFT energy = -1015.931802254596
One electron energy = -4216.894696244613
Coulomb energy = 1904.468952890735
Exchange-Corr. energy = -127.865679741711
Nuclear repulsion energy = 1424.359620840994
Numeric. integr. density = 132.000039761736
Total iterative time = 46.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.023562D+01
MO Center= -3.9D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565247 10 C s 225 0.452892 10 C s
Vector 19 Occ=2.000000D+00 E=-1.274041D+00
MO Center= 2.2D+00, -5.6D-02, -9.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.378034 14 N s 433 0.258590 19 O s
404 0.257245 18 O s 349 0.169397 14 N s
Vector 20 Occ=2.000000D+00 E=-1.273125D+00
MO Center= -2.4D+00, 3.0D-01, 5.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.377459 12 N s 530 0.259074 23 O s
559 0.255152 24 O s 291 0.162794 12 N s
534 0.153442 23 O s
Vector 21 Occ=2.000000D+00 E=-1.262538D+00
MO Center= 4.6D-01, 2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.399925 11 N s 491 0.250346 21 O s
462 0.239718 20 O s
Vector 22 Occ=2.000000D+00 E=-1.130028D+00
MO Center= -3.5D-01, -3.9D+00, -3.4D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.505043 13 O s 320 0.349247 13 O s
312 -0.171464 13 O s
Vector 23 Occ=2.000000D+00 E=-1.101673D+00
MO Center= 2.5D+00, -7.0D-02, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.355108 18 O s 433 -0.354628 19 O s
408 0.243684 18 O s 437 -0.243247 19 O s
347 -0.155066 14 N py
Vector 24 Occ=2.000000D+00 E=-1.100256D+00
MO Center= -2.7D+00, 3.2D-01, 6.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.354984 24 O s 530 -0.352085 23 O s
534 -0.249689 23 O s 563 0.247821 24 O s
289 -0.151861 12 N py
Vector 25 Occ=2.000000D+00 E=-1.081045D+00
MO Center= 5.4D-01, 2.1D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
491 0.350666 21 O s 462 -0.347489 20 O s
466 -0.256382 20 O s 495 0.253557 21 O s
260 0.203086 11 N py
Vector 26 Occ=2.000000D+00 E=-1.015408D+00
MO Center= 9.8D-02, 1.2D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401982 9 N s 204 0.240814 9 N s
6 0.180075 1 C s
Vector 27 Occ=2.000000D+00 E=-9.413828D-01
MO Center= -1.1D-01, -8.2D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221253 6 C s 35 0.213151 2 C s
122 0.185081 5 C s 64 0.179581 3 C s
200 -0.156937 9 N s
Vector 28 Occ=2.000000D+00 E=-8.767904D-01
MO Center= -1.6D-01, -7.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262818 2 C s 151 -0.255663 6 C s
64 0.164887 3 C s 353 0.165439 14 N s
295 -0.163109 12 N s 122 -0.156100 5 C s
Vector 29 Occ=2.000000D+00 E=-8.347768D-01
MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.279067 4 C s 6 -0.179568 1 C s
122 0.172590 5 C s 64 0.169760 3 C s
Vector 30 Occ=2.000000D+00 E=-7.732734D-01
MO Center= -5.9D-03, 8.4D-01, -2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.192214 1 C s 258 -0.188672 11 N s
229 0.166956 10 C s
Vector 31 Occ=2.000000D+00 E=-7.699754D-01
MO Center= -2.3D-01, 1.2D+00, -5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.327317 10 C s 6 -0.172936 1 C s
Vector 32 Occ=2.000000D+00 E=-7.563137D-01
MO Center= 5.0D-02, -1.5D+00, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.279968 5 C s 64 -0.261697 3 C s
345 -0.162123 14 N s
Vector 33 Occ=2.000000D+00 E=-6.987969D-01
MO Center= -4.5D-01, -1.1D+00, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.217713 4 C s 318 0.157745 13 O py
Vector 34 Occ=2.000000D+00 E=-6.488992D-01
MO Center= -2.3D-01, -5.9D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.144313 1 C py 287 -0.143732 12 N s
151 -0.137641 6 C s
Vector 35 Occ=2.000000D+00 E=-6.390954D-01
MO Center= 1.9D-01, -2.8D-01, -3.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.218736 14 N s 408 -0.170508 18 O s
404 -0.166283 18 O s 437 -0.165038 19 O s
433 -0.160380 19 O s
Vector 36 Occ=2.000000D+00 E=-6.189485D-01
MO Center= 7.0D-02, -9.5D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.154131 19 O s
Vector 37 Occ=2.000000D+00 E=-5.972954D-01
MO Center= -2.9D-01, -3.7D-01, -9.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.204314 9 N s 534 -0.173464 23 O s
266 -0.155239 11 N s 530 -0.150909 23 O s
Vector 38 Occ=2.000000D+00 E=-5.868185D-01
MO Center= 5.1D-01, 1.4D+00, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.320369 9 N s 466 -0.258713 20 O s
462 -0.237748 20 O s 258 0.233582 11 N s
495 -0.228709 21 O s 266 -0.207051 11 N s
491 -0.205295 21 O s 262 0.154369 11 N s
261 0.151006 11 N pz
Vector 39 Occ=2.000000D+00 E=-5.800081D-01
MO Center= 2.9D-02, -5.9D-03, -5.2D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.180595 9 N s 353 0.164583 14 N s
290 0.154283 12 N pz
Vector 40 Occ=2.000000D+00 E=-5.734591D-01
MO Center= -7.8D-01, -2.9D-01, 4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.209260 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.670391D-01
MO Center= 7.7D-02, 1.3D+00, 7.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.271943 11 N px 255 0.179335 11 N px
263 0.166037 11 N px
Vector 42 Occ=2.000000D+00 E=-5.634348D-01
MO Center= 1.7D+00, -1.4D-01, -7.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.240584 14 N pz 435 0.170131 19 O py
408 -0.166936 18 O s 437 0.166274 19 O s
344 0.158343 14 N pz
Vector 43 Occ=2.000000D+00 E=-5.584021D-01
MO Center= -1.9D+00, -7.0D-01, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.238027 24 O s 559 0.200951 24 O s
288 0.182493 12 N px 560 -0.169722 24 O px
Vector 44 Occ=2.000000D+00 E=-5.544659D-01
MO Center= -5.4D-02, 1.6D+00, 3.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.178451 21 O s 260 -0.150617 11 N py
491 0.150042 21 O s
Vector 45 Occ=2.000000D+00 E=-5.490852D-01
MO Center= 9.8D-01, -8.1D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.203138 14 N py 437 -0.186976 19 O s
408 0.163501 18 O s
Vector 46 Occ=2.000000D+00 E=-5.310113D-01
MO Center= 5.3D-02, -3.5D-01, 7.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.165494 11 N s
Vector 47 Occ=2.000000D+00 E=-5.159290D-01
MO Center= -2.6D-01, 5.9D-01, 6.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.168431 20 O s 495 -0.165370 21 O s
260 0.156646 11 N py
Vector 48 Occ=2.000000D+00 E=-4.869305D-01
MO Center= -5.7D-01, -4.2D-01, -1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.154573 3 C py
Vector 49 Occ=2.000000D+00 E=-4.803303D-01
MO Center= -3.2D-01, -2.4D+00, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.229351 13 O pz 101 -0.212457 4 C s
16 -0.205830 1 C py 96 0.198979 4 C pz
323 0.199494 13 O pz 266 0.189234 11 N s
315 0.156243 13 O pz
Vector 50 Occ=2.000000D+00 E=-4.720692D-01
MO Center= -7.7D-02, -9.0D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.136540 3 C px 230 0.136928 10 C px
186 0.128885 8 H s
Vector 51 Occ=2.000000D+00 E=-4.574545D-01
MO Center= -3.7D-01, 1.1D+00, -7.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.193402 10 C px 370 -0.169700 15 H s
Vector 52 Occ=2.000000D+00 E=-4.437004D-01
MO Center= -2.0D-01, 1.9D+00, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.222494 10 C py 380 -0.204089 16 H s
390 0.172774 17 H s 266 0.170110 11 N s
227 0.159404 10 C py 235 0.151321 10 C py
Vector 53 Occ=2.000000D+00 E=-4.360124D-01
MO Center= -4.1D-01, -3.2D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.254876 13 O px 320 -0.221268 13 O s
321 0.200085 13 O px 313 0.178602 13 O px
94 -0.169331 4 C px 98 -0.161619 4 C px
Vector 54 Occ=2.000000D+00 E=-4.145980D-01
MO Center= -1.8D-01, -1.3D+00, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.265879 11 N s 319 -0.223923 13 O pz
101 -0.212436 4 C s 323 -0.199441 13 O pz
16 -0.193297 1 C py 9 0.159294 1 C pz
154 0.155895 6 C pz 315 -0.152910 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.610463D-01
MO Center= 3.2D-02, -6.1D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.195332 18 O py 410 0.177299 18 O py
561 0.174982 24 O py 565 0.159851 24 O py
405 0.150396 18 O px
Vector 56 Occ=2.000000D+00 E=-3.569382D-01
MO Center= 2.2D+00, 1.7D-01, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.331129 1 C py 101 0.251608 4 C s
436 0.242652 19 O pz 160 -0.225225 6 C px
440 0.224834 19 O pz 407 -0.221757 18 O pz
411 -0.197416 18 O pz 432 0.167364 19 O pz
155 -0.164281 6 C s 435 0.157076 19 O py
Vector 57 Occ=2.000000D+00 E=-3.554322D-01
MO Center= -1.9D+00, 5.2D-01, 4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.226973 23 O pz 531 -0.211804 23 O px
537 0.210951 23 O pz 535 -0.199170 23 O px
529 0.157344 23 O pz
Vector 58 Occ=2.000000D+00 E=-3.526087D-01
MO Center= -1.4D+00, 3.8D-01, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.226066 12 N s 562 0.213777 24 O pz
44 0.201269 2 C px 566 0.197022 24 O pz
16 0.188457 1 C py 434 0.176528 19 O px
45 -0.174431 2 C py 438 0.163695 19 O px
533 -0.163399 23 O pz
Vector 59 Occ=2.000000D+00 E=-3.500655D-01
MO Center= 9.2D-01, 2.3D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.229408 19 O px 438 0.214097 19 O px
160 -0.173984 6 C px 430 0.160682 19 O px
407 -0.152789 18 O pz
Vector 60 Occ=2.000000D+00 E=-3.447996D-01
MO Center= 4.5D-01, 2.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.408056 9 N s 494 0.283216 21 O pz
498 0.257508 21 O pz 16 -0.219623 1 C py
465 0.213270 20 O pz 490 0.198591 21 O pz
469 0.184388 20 O pz 101 -0.181993 4 C s
461 0.152908 20 O pz
Vector 61 Occ=2.000000D+00 E=-3.361158D-01
MO Center= -5.3D-01, -1.9D-02, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.222893 24 O py 565 0.201152 24 O py
531 0.184243 23 O px 535 0.172783 23 O px
406 -0.169165 18 O py 557 0.155166 24 O py
410 -0.150329 18 O py
Vector 62 Occ=2.000000D+00 E=-3.280563D-01
MO Center= 3.6D-01, 2.0D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.286654 20 O px 492 -0.285025 21 O px
467 0.260346 20 O px 496 -0.257996 21 O px
459 0.197299 20 O px 488 -0.196129 21 O px
101 -0.162099 4 C s 208 0.152010 9 N s
Vector 63 Occ=2.000000D+00 E=-3.203480D-01
MO Center= 1.4D-01, -6.8D-01, -2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.164656 5 C pz 434 -0.157308 19 O px
266 0.154963 11 N s 38 -0.153846 2 C pz
438 -0.151325 19 O px
Vector 64 Occ=2.000000D+00 E=-3.180786D-01
MO Center= 3.0D-01, 7.8D-01, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.239368 20 O py 266 -0.214370 11 N s
468 0.212928 20 O py 494 -0.209571 21 O pz
10 0.201788 1 C s 498 -0.197101 21 O pz
460 0.168086 20 O py 208 0.163257 9 N s
469 0.163027 20 O pz
Vector 65 Occ=2.000000D+00 E=-2.975642D-01
MO Center= 9.2D-02, 1.3D+00, 2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.318894 9 N px 205 0.312037 9 N px
197 0.214822 9 N px 11 -0.166035 1 C px
Vector 66 Occ=2.000000D+00 E=-2.921336D-01
MO Center= 1.8D-02, -4.5D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.179634 1 C pz 319 0.172275 13 O pz
494 -0.170067 21 O pz 323 0.165258 13 O pz
498 -0.162694 21 O pz 464 0.154900 20 O py
13 0.151064 1 C pz
Vector 67 Occ=0.000000D+00 E=-1.328393D-01
MO Center= -8.9D-01, -5.1D-01, 3.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.298377 1 C py 101 0.222381 4 C s
294 -0.221168 12 N pz 290 -0.196073 12 N pz
129 -0.192209 5 C pz 266 -0.189745 11 N s
71 0.181942 3 C pz 537 0.178354 23 O pz
566 0.172335 24 O pz 133 -0.169327 5 C pz
Vector 68 Occ=0.000000D+00 E=-1.250717D-01
MO Center= 7.6D-01, -1.1D-01, -4.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.241235 14 N pz 13 -0.223408 1 C pz
348 0.209655 14 N pz 16 -0.203859 1 C py
411 -0.187931 18 O pz 101 -0.186095 4 C s
440 -0.175141 19 O pz 351 0.170154 14 N py
210 -0.168182 9 N py 407 -0.165662 18 O pz
Vector 69 Occ=0.000000D+00 E=-6.553382D-02
MO Center= 4.8D-01, 1.6D+00, 9.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.457520 14 N s 263 0.409601 11 N px
259 0.345991 11 N px 160 -0.265735 6 C px
496 -0.249972 21 O px 295 -0.246772 12 N s
467 -0.243259 20 O px 255 0.231686 11 N px
492 -0.213171 21 O px 392 -0.207092 17 H s
Vector 70 Occ=0.000000D+00 E=-6.174384D-02
MO Center= 2.6D-01, -7.8D-01, -2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.367861 1 C py 17 -0.356393 1 C pz
100 -0.338002 4 C pz 162 0.295414 6 C pz
208 -0.284864 9 N s 266 0.275525 11 N s
160 -0.254647 6 C px 158 0.238129 6 C pz
13 -0.235630 1 C pz 96 -0.235599 4 C pz
Vector 71 Occ=0.000000D+00 E=-5.507378D-02
MO Center= -6.1D-01, -8.2D-01, -9.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.481086 6 C pz 133 -0.468675 5 C pz
42 -0.343154 2 C pz 46 -0.305211 2 C pz
353 0.303646 14 N s 129 -0.269039 5 C pz
158 0.250892 6 C pz 38 -0.224567 2 C pz
294 0.222560 12 N pz 75 0.197016 3 C pz
Vector 72 Occ=0.000000D+00 E=-4.073302D-02
MO Center= 9.1D-01, -4.6D+00, -7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.228685 8 H s 518 1.071946 22 H s
131 -0.885311 5 C px 101 -0.670853 4 C s
517 0.626988 22 H s 160 0.553870 6 C px
103 0.513696 4 C py 295 -0.509285 12 N s
44 -0.448202 2 C px 97 -0.421139 4 C s
Vector 73 Occ=0.000000D+00 E=-1.194863D-02
MO Center= -8.7D-01, 5.1D-01, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.153768 10 C s 382 -2.138287 16 H s
178 -1.267377 7 H s 208 -1.255616 9 N s
233 1.080644 10 C s 73 -0.978793 3 C px
160 -0.845831 6 C px 353 0.833793 14 N s
44 0.796131 2 C px 392 -0.746515 17 H s
Vector 74 Occ=0.000000D+00 E= 2.320476D-03
MO Center= 6.6D-01, -2.1D+00, -8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.604822 8 H s 131 -2.865675 5 C px
178 -2.572169 7 H s 73 -2.530318 3 C px
16 -2.317709 1 C py 101 -1.906664 4 C s
15 -1.707019 1 C px 208 1.576600 9 N s
237 -1.561425 10 C s 160 1.522003 6 C px
Vector 75 Occ=0.000000D+00 E= 6.167286D-03
MO Center= -2.3D+00, -1.9D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.988658 7 H s 73 2.764560 3 C px
72 -1.510835 3 C s 44 -1.384154 2 C px
15 1.376334 1 C px 101 -1.169756 4 C s
382 -1.144389 16 H s 353 1.057716 14 N s
131 1.014249 5 C px 74 0.980975 3 C py
Vector 76 Occ=0.000000D+00 E= 1.104983D-02
MO Center= 2.3D-01, 4.4D-01, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.787088 10 C s 188 3.223654 8 H s
160 2.734774 6 C px 131 -2.632538 5 C px
353 -1.847866 14 N s 372 -1.525866 15 H s
392 -1.448355 17 H s 295 -1.386498 12 N s
103 -1.344188 4 C py 518 -1.331914 22 H s
Vector 77 Occ=0.000000D+00 E= 2.729429D-02
MO Center= 2.8D-01, 7.6D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 3.075065 16 H s 295 2.338577 12 N s
208 -2.110232 9 N s 17 2.073864 1 C pz
392 -1.874869 17 H s 46 -1.511598 2 C pz
160 -1.477259 6 C px 211 -1.390648 9 N pz
269 -1.341475 11 N pz 372 -1.188636 15 H s
Vector 78 Occ=0.000000D+00 E= 3.316555D-02
MO Center= -3.5D-01, 6.1D-01, -8.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.915248 2 C px 160 2.840604 6 C px
295 2.801113 12 N s 392 2.513351 17 H s
372 -1.992687 15 H s 353 -1.960004 14 N s
45 -1.884958 2 C py 178 1.572954 7 H s
188 -1.547364 8 H s 103 -1.018678 4 C py
Vector 79 Occ=0.000000D+00 E= 3.791246D-02
MO Center= -6.0D-01, -1.8D-01, -6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 2.289110 15 H s 16 1.905884 1 C py
162 1.808609 6 C pz 382 -1.598021 16 H s
101 1.565296 4 C s 133 -1.536780 5 C pz
295 -1.291798 12 N s 208 -1.169712 9 N s
46 1.137573 2 C pz 45 1.042553 2 C py
Vector 80 Occ=0.000000D+00 E= 5.023373D-02
MO Center= -4.0D-01, 4.2D-02, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.456474 10 C s 103 3.674748 4 C py
44 -3.277339 2 C px 101 -3.135616 4 C s
132 -2.950216 5 C py 16 -2.870855 1 C py
188 -2.273334 8 H s 15 2.221851 1 C px
518 2.046248 22 H s 372 -1.978715 15 H s
Vector 81 Occ=0.000000D+00 E= 5.604426D-02
MO Center= 3.6D-01, -2.4D+00, -9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.552342 6 C px 15 -2.785811 1 C px
132 2.592415 5 C py 518 2.457995 22 H s
103 2.431814 4 C py 372 2.327346 15 H s
44 2.233089 2 C px 392 -2.241700 17 H s
208 1.868183 9 N s 237 -1.823835 10 C s
Vector 82 Occ=0.000000D+00 E= 6.048506D-02
MO Center= 2.5D-01, -6.3D-01, -8.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.112539 6 C px 353 -3.365343 14 N s
188 -3.249303 8 H s 208 2.886504 9 N s
16 -2.757693 1 C py 237 2.752287 10 C s
392 -2.611932 17 H s 15 -2.579372 1 C px
178 -2.321009 7 H s 43 2.139458 2 C s
Vector 83 Occ=0.000000D+00 E= 6.755795D-02
MO Center= -8.5D-01, -1.1D+00, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.928713 1 C py 237 -3.811459 10 C s
295 -3.829279 12 N s 266 -3.388809 11 N s
101 3.216145 4 C s 103 3.052854 4 C py
162 2.993169 6 C pz 44 -2.951494 2 C px
46 2.749057 2 C pz 17 -2.558361 1 C pz
Vector 84 Occ=0.000000D+00 E= 7.114446D-02
MO Center= -1.0D-01, -8.7D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.734771 1 C py 295 -3.270331 12 N s
353 1.983684 14 N s 103 1.940384 4 C py
372 -1.924201 15 H s 101 1.887422 4 C s
208 -1.821448 9 N s 46 1.800494 2 C pz
162 1.604992 6 C pz 132 1.547715 5 C py
Vector 85 Occ=0.000000D+00 E= 7.431256D-02
MO Center= 1.2D-01, -1.2D+00, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.809530 5 C py 295 -3.021247 12 N s
188 2.921622 8 H s 266 -2.864778 11 N s
44 -2.541310 2 C px 16 2.457800 1 C py
101 2.406219 4 C s 392 2.325558 17 H s
382 -2.251161 16 H s 161 -2.182448 6 C py
Vector 86 Occ=0.000000D+00 E= 8.184364D-02
MO Center= -2.3D-02, 1.6D-01, -4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.465967 1 C py 160 -4.575508 6 C px
208 -3.264264 9 N s 101 2.952741 4 C s
73 -2.369719 3 C px 178 -2.297151 7 H s
382 2.259738 16 H s 132 2.159795 5 C py
103 2.006811 4 C py 43 -1.661253 2 C s
Vector 87 Occ=0.000000D+00 E= 8.749706D-02
MO Center= -2.2D-02, -1.1D+00, -8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.414690 10 C s 16 -5.187787 1 C py
101 -4.085157 4 C s 208 -3.209006 9 N s
104 2.676186 4 C pz 266 2.415934 11 N s
239 -2.014952 10 C py 17 1.854816 1 C pz
269 -1.686727 11 N pz 210 -1.656427 9 N py
Vector 88 Occ=0.000000D+00 E= 8.979973D-02
MO Center= -7.9D-01, -1.0D+00, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 4.353562 12 N s 353 -4.146346 14 N s
131 -4.013535 5 C px 160 3.503164 6 C px
188 3.366735 8 H s 162 -3.192833 6 C pz
567 -3.020420 24 O s 237 -2.993473 10 C s
208 2.844865 9 N s 133 2.580517 5 C pz
Vector 89 Occ=0.000000D+00 E= 9.409648D-02
MO Center= 3.2D-01, -1.2D+00, -6.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.602071 1 C py 101 7.527807 4 C s
353 -7.461674 14 N s 266 -6.845656 11 N s
188 -6.377020 8 H s 103 6.226146 4 C py
208 -6.111351 9 N s 131 4.828275 5 C px
44 4.700924 2 C px 161 3.741497 6 C py
Vector 90 Occ=0.000000D+00 E= 9.853299D-02
MO Center= -5.8D-01, -1.9D-01, -8.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.160708 10 C s 15 -5.997750 1 C px
16 -5.808947 1 C py 73 -4.696595 3 C px
101 -4.649164 4 C s 178 -4.599999 7 H s
131 -4.371236 5 C px 160 4.101630 6 C px
74 -3.962051 3 C py 44 3.392523 2 C px
Vector 91 Occ=0.000000D+00 E= 1.032459D-01
MO Center= 2.0D-01, -1.2D+00, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.189259 5 C px 73 6.687525 3 C px
178 5.708625 7 H s 188 -5.333511 8 H s
160 -3.807683 6 C px 74 3.342066 3 C py
102 -3.255793 4 C px 15 3.183906 1 C px
16 3.060991 1 C py 208 -2.949245 9 N s
Vector 92 Occ=0.000000D+00 E= 1.071757D-01
MO Center= 2.8D-01, 9.7D-02, -7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.876396 18 O s 266 4.331650 11 N s
237 -3.087221 10 C s 101 -3.005469 4 C s
353 -2.989584 14 N s 295 2.953337 12 N s
354 -2.703494 14 N px 46 -2.538786 2 C pz
355 2.411910 14 N py 16 -2.359892 1 C py
Vector 93 Occ=0.000000D+00 E= 1.109104D-01
MO Center= -8.8D-01, -1.3D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.248897 10 C s 16 5.591467 1 C py
101 5.121118 4 C s 74 4.474669 3 C py
266 -4.481661 11 N s 178 4.091062 7 H s
211 4.013578 9 N pz 295 3.908034 12 N s
73 3.732229 3 C px 103 -3.710253 4 C py
Vector 94 Occ=0.000000D+00 E= 1.151263D-01
MO Center= -6.2D-01, -7.4D-01, -3.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.342790 10 C s 131 -6.188434 5 C px
101 -6.063481 4 C s 160 5.688230 6 C px
178 5.451660 7 H s 188 5.024702 8 H s
208 -4.726857 9 N s 14 -4.482343 1 C s
266 4.021488 11 N s 295 -3.903228 12 N s
Vector 95 Occ=0.000000D+00 E= 1.168070D-01
MO Center= -2.2D-01, 3.7D-01, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.590420 10 C s 266 -3.987354 11 N s
268 3.900415 11 N py 382 -3.742659 16 H s
295 -3.619227 12 N s 499 -3.208614 21 O s
211 3.116190 9 N pz 17 2.837879 1 C pz
45 2.821040 2 C py 103 2.737095 4 C py
Vector 96 Occ=0.000000D+00 E= 1.228140D-01
MO Center= 4.1D-01, 6.5D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.333830 14 N s 470 5.134132 20 O s
237 -4.890986 10 C s 268 4.877807 11 N py
101 4.447144 4 C s 160 -4.278635 6 C px
16 4.220100 1 C py 15 3.624736 1 C px
499 -3.507421 21 O s 266 -2.916999 11 N s
Vector 97 Occ=0.000000D+00 E= 1.302795D-01
MO Center= -3.5D-01, 9.6D-01, -7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.691748 9 N s 17 -7.886546 1 C pz
16 -7.151662 1 C py 46 6.206145 2 C pz
266 -5.422966 11 N s 162 5.299508 6 C pz
382 -4.958429 16 H s 101 -4.856028 4 C s
75 -4.434585 3 C pz 372 4.157381 15 H s
Vector 98 Occ=0.000000D+00 E= 1.342396D-01
MO Center= 1.8D-01, 5.3D-01, -6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.008537 1 C py 101 16.201757 4 C s
237 -9.772908 10 C s 160 -8.152882 6 C px
208 -8.005385 9 N s 266 -6.827198 11 N s
132 6.682262 5 C py 159 -4.928749 6 C s
14 4.510329 1 C s 43 -4.340615 2 C s
Vector 99 Occ=0.000000D+00 E= 1.358798D-01
MO Center= -1.1D+00, -5.7D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.744403 2 C px 567 -5.843065 24 O s
15 -5.251806 1 C px 73 -5.101112 3 C px
103 -5.031922 4 C py 45 -4.676681 2 C py
132 4.483285 5 C py 237 4.481709 10 C s
538 4.470539 23 O s 296 -4.413582 12 N px
Vector 100 Occ=0.000000D+00 E= 1.369219D-01
MO Center= -2.2D-01, 6.3D-01, -6.6D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.704523 11 N s 16 -11.793927 1 C py
101 -11.824935 4 C s 208 -7.383095 9 N s
382 5.483427 16 H s 44 -5.440370 2 C px
162 4.674287 6 C pz 237 4.506440 10 C s
159 4.471001 6 C s 269 -4.476249 11 N pz
Vector 101 Occ=0.000000D+00 E= 1.470593D-01
MO Center= -5.1D-01, 7.7D-01, -4.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.914022 6 C px 16 -10.845379 1 C py
208 10.310256 9 N s 353 -8.580693 14 N s
101 -8.217107 4 C s 15 -7.494582 1 C px
237 7.062751 10 C s 74 -4.708599 3 C py
43 4.362210 2 C s 131 -4.233256 5 C px
Vector 102 Occ=0.000000D+00 E= 1.490802D-01
MO Center= -3.9D-01, -3.4D-01, -4.9D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.547148 1 C py 101 10.417711 4 C s
44 9.111453 2 C px 15 -7.919598 1 C px
237 -7.600410 10 C s 132 7.150274 5 C py
102 5.933774 4 C px 266 -5.872153 11 N s
159 -5.382507 6 C s 160 5.402857 6 C px
Vector 103 Occ=0.000000D+00 E= 1.553409D-01
MO Center= -2.2D-01, -4.3D-01, -3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 7.896337 14 N s 44 -6.809521 2 C px
160 -5.574502 6 C px 15 4.962847 1 C px
131 4.802168 5 C px 188 -4.763096 8 H s
295 -4.550027 12 N s 73 4.226066 3 C px
268 4.013394 11 N py 567 3.908866 24 O s
Vector 104 Occ=0.000000D+00 E= 1.557202D-01
MO Center= 4.5D-01, 3.1D-01, 9.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.697997 14 N s 208 -9.472168 9 N s
266 8.073258 11 N s 237 -7.449657 10 C s
470 5.179260 20 O s 499 -5.199671 21 O s
269 -4.460963 11 N pz 160 -4.326642 6 C px
44 4.054379 2 C px 268 3.698781 11 N py
Vector 105 Occ=0.000000D+00 E= 1.581331D-01
MO Center= 1.8D-01, 5.9D-01, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 7.113568 2 C py 16 -6.627227 1 C py
74 -5.598757 3 C py 101 -5.540470 4 C s
441 -5.306604 19 O s 392 -4.581467 17 H s
266 4.430372 11 N s 43 4.351142 2 C s
353 4.224057 14 N s 132 -4.016565 5 C py
Vector 106 Occ=0.000000D+00 E= 1.662109D-01
MO Center= -2.9D-01, 2.5D-01, -3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.691215 1 C py 101 14.599811 4 C s
266 -10.337608 11 N s 295 -10.389201 12 N s
74 8.285303 3 C py 132 7.960562 5 C py
160 -5.776284 6 C px 103 -5.167134 4 C py
237 -5.161000 10 C s 441 -4.959952 19 O s
Vector 107 Occ=0.000000D+00 E= 1.718912D-01
MO Center= 8.1D-01, 2.8D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 7.074453 18 O s 46 -5.768258 2 C pz
538 -4.917116 23 O s 237 -4.314797 10 C s
266 4.255634 11 N s 355 4.275951 14 N py
208 -4.145038 9 N s 441 -4.157537 19 O s
295 3.746428 12 N s 354 -3.611971 14 N px
Vector 108 Occ=0.000000D+00 E= 1.780710D-01
MO Center= -6.7D-01, -1.4D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.941951 6 C px 208 11.207032 9 N s
353 -11.059978 14 N s 266 -9.380634 11 N s
17 -5.858957 1 C pz 211 4.890495 9 N pz
15 -4.613908 1 C px 268 3.880167 11 N py
412 3.715873 18 O s 45 -3.529272 2 C py
Vector 109 Occ=0.000000D+00 E= 1.809698D-01
MO Center= -6.1D-01, -7.8D-01, -2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 23.721856 12 N s 44 15.722060 2 C px
45 -10.214796 2 C py 46 -9.204990 2 C pz
74 7.191764 3 C py 17 6.941931 1 C pz
16 6.512214 1 C py 159 -6.305072 6 C s
103 -5.981576 4 C py 538 -5.907050 23 O s
Vector 110 Occ=0.000000D+00 E= 1.820989D-01
MO Center= -5.2D-02, -1.2D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.780188 11 N s 295 -11.683199 12 N s
16 -10.552018 1 C py 101 -9.875749 4 C s
103 -9.386431 4 C py 44 -7.819625 2 C px
237 7.430938 10 C s 131 -5.366995 5 C px
208 -5.253112 9 N s 188 4.489250 8 H s
Vector 111 Occ=0.000000D+00 E= 1.851640D-01
MO Center= -3.1D-01, -6.6D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.589789 1 C py 208 -11.128645 9 N s
17 10.191262 1 C pz 160 -9.931426 6 C px
15 9.386377 1 C px 101 8.685440 4 C s
46 -6.749365 2 C pz 44 -6.466763 2 C px
295 -5.293833 12 N s 162 -5.149241 6 C pz
Vector 112 Occ=0.000000D+00 E= 1.864905D-01
MO Center= -2.8D-01, -5.9D-01, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.192586 14 N s 160 -9.578435 6 C px
162 8.920830 6 C pz 161 -6.327148 6 C py
17 -6.096505 1 C pz 441 -5.329173 19 O s
132 4.956352 5 C py 43 -4.454289 2 C s
74 4.227661 3 C py 103 -4.094889 4 C py
Vector 113 Occ=0.000000D+00 E= 1.965711D-01
MO Center= -1.4D-01, 6.2D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.088249 10 C s 266 13.221736 11 N s
160 11.914603 6 C px 101 -11.781399 4 C s
353 -11.564754 14 N s 208 -11.274292 9 N s
16 -11.140681 1 C py 162 -8.081850 6 C pz
132 -6.274192 5 C py 17 5.962244 1 C pz
Vector 114 Occ=0.000000D+00 E= 2.085543D-01
MO Center= 6.0D-01, -3.2D-01, -8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.311635 1 C py 101 19.491584 4 C s
353 -16.738196 14 N s 266 -12.188795 11 N s
237 -11.229309 10 C s 132 8.728081 5 C py
72 8.077680 3 C s 295 -7.907501 12 N s
14 7.484536 1 C s 268 7.370993 11 N py
Vector 115 Occ=0.000000D+00 E= 2.100725D-01
MO Center= 3.4D-01, 7.6D-03, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.363545 1 C py 160 -5.891331 6 C px
208 -5.388202 9 N s 101 4.639541 4 C s
15 4.222677 1 C px 355 -3.859739 14 N py
74 3.678978 3 C py 412 -3.450750 18 O s
353 3.246263 14 N s 382 -2.951497 16 H s
Vector 116 Occ=0.000000D+00 E= 2.139034D-01
MO Center= -1.0D-01, -1.6D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.443250 1 C pz 295 -6.390586 12 N s
16 -6.181014 1 C py 46 -5.666787 2 C pz
353 5.228790 14 N s 101 -5.152840 4 C s
266 5.076029 11 N s 162 -5.006455 6 C pz
44 -4.648613 2 C px 160 -4.332143 6 C px
Vector 117 Occ=0.000000D+00 E= 2.188418D-01
MO Center= 2.5D-01, -6.7D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.596493 2 C px 295 10.356325 12 N s
15 -7.019978 1 C px 16 6.192916 1 C py
45 -5.878280 2 C py 159 -5.295034 6 C s
188 -5.085269 8 H s 131 5.018099 5 C px
567 -4.876856 24 O s 160 4.517372 6 C px
Vector 118 Occ=0.000000D+00 E= 2.244658D-01
MO Center= -3.4D-02, -3.8D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.821917 1 C py 101 12.901941 4 C s
44 8.865092 2 C px 266 -8.388778 11 N s
74 7.284714 3 C py 353 7.002339 14 N s
159 -6.248571 6 C s 237 -6.133390 10 C s
162 5.524915 6 C pz 208 -4.890309 9 N s
Vector 119 Occ=0.000000D+00 E= 2.274870D-01
MO Center= 4.2D-02, -1.3D-01, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.346125 1 C pz 46 -7.363082 2 C pz
266 6.832849 11 N s 15 5.675328 1 C px
16 -5.350229 1 C py 160 -4.638196 6 C px
297 4.527938 12 N py 538 -4.546706 23 O s
73 -4.421093 3 C px 211 -4.365138 9 N pz
Vector 120 Occ=0.000000D+00 E= 2.316236D-01
MO Center= -3.6D-01, 4.4D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 10.586645 14 N s 237 8.519416 10 C s
160 -8.342527 6 C px 16 -6.450354 1 C py
470 -4.939077 20 O s 161 -4.882691 6 C py
17 -4.627865 1 C pz 295 4.571343 12 N s
101 -4.544432 4 C s 162 4.469820 6 C pz
Vector 121 Occ=0.000000D+00 E= 2.393709D-01
MO Center= -2.0D-01, -1.9D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.199904 6 C px 16 -9.843300 1 C py
353 -9.218026 14 N s 15 -8.853480 1 C px
101 -7.554927 4 C s 131 -6.734958 5 C px
43 5.923524 2 C s 161 4.834688 6 C py
295 -3.860321 12 N s 44 3.533665 2 C px
Vector 122 Occ=0.000000D+00 E= 2.428385D-01
MO Center= -6.0D-01, -1.1D+00, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.013301 1 C py 237 -12.423766 10 C s
101 11.226591 4 C s 45 9.410578 2 C py
103 8.475719 4 C py 132 6.981756 5 C py
208 -6.221798 9 N s 297 -5.594916 12 N py
162 4.809342 6 C pz 17 -4.346461 1 C pz
Vector 123 Occ=0.000000D+00 E= 2.500238D-01
MO Center= -6.1D-01, 2.4D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.340006 2 C px 16 11.378561 1 C py
101 11.254500 4 C s 15 -10.348295 1 C px
237 -9.121231 10 C s 73 -7.046489 3 C px
132 5.723142 5 C py 266 -5.576642 11 N s
72 4.983175 3 C s 17 -4.715700 1 C pz
Vector 124 Occ=0.000000D+00 E= 2.521347D-01
MO Center= -6.9D-01, -9.8D-02, 9.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.497011 1 C pz 237 8.475306 10 C s
162 -8.035859 6 C pz 297 -7.838823 12 N py
538 7.115795 23 O s 295 -7.035058 12 N s
16 -6.089542 1 C py 160 5.799373 6 C px
101 -5.507645 4 C s 45 5.453901 2 C py
Vector 125 Occ=0.000000D+00 E= 2.579256D-01
MO Center= 3.1D-01, -5.7D-01, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.479018 11 N s 237 -9.784539 10 C s
132 -9.106208 5 C py 101 -7.973932 4 C s
16 -7.587382 1 C py 17 -6.076682 1 C pz
43 5.966892 2 C s 159 5.264111 6 C s
161 5.174113 6 C py 74 -4.860389 3 C py
Vector 126 Occ=0.000000D+00 E= 2.600211D-01
MO Center= 1.6D-02, -2.6D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.608683 1 C py 101 26.134444 4 C s
208 -21.097189 9 N s 17 15.038240 1 C pz
160 -12.837178 6 C px 74 10.759535 3 C py
132 10.761914 5 C py 15 10.614869 1 C px
237 -10.618439 10 C s 46 -10.182821 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.620300D-01
MO Center= -2.3D-01, -8.9D-01, 6.5D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.882957 1 C py 101 9.913685 4 C s
295 -9.671842 12 N s 266 -8.773021 11 N s
15 -6.749143 1 C px 45 6.095473 2 C py
237 -5.984734 10 C s 132 5.625103 5 C py
131 -5.408308 5 C px 102 4.911902 4 C px
Vector 128 Occ=0.000000D+00 E= 2.692108D-01
MO Center= -2.2D-01, 4.0D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 16.241584 10 C s 208 -10.301513 9 N s
266 8.586741 11 N s 295 7.259004 12 N s
44 6.184544 2 C px 15 -5.852532 1 C px
233 5.402663 10 C s 101 -4.255574 4 C s
161 -4.019686 6 C py 160 3.817607 6 C px
Vector 129 Occ=0.000000D+00 E= 2.763591D-01
MO Center= -3.2D-01, 2.1D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 17.716455 1 C pz 46 -13.633631 2 C pz
162 -11.310404 6 C pz 295 10.515455 12 N s
353 -8.384692 14 N s 237 -8.334062 10 C s
16 8.165437 1 C py 101 7.606237 4 C s
266 -7.299644 11 N s 15 6.627211 1 C px
Vector 130 Occ=0.000000D+00 E= 2.795855D-01
MO Center= 1.7D-01, -9.0D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.985701 9 N s 44 -4.976519 2 C px
297 4.464871 12 N py 499 4.410953 21 O s
16 -4.284931 1 C py 104 3.988747 4 C pz
131 3.970328 5 C px 266 -3.989140 11 N s
15 3.902486 1 C px 103 -3.673819 4 C py
Vector 131 Occ=0.000000D+00 E= 2.872107D-01
MO Center= -1.2D-01, 2.8D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.286127 9 N s 353 14.900321 14 N s
15 -14.587629 1 C px 16 -13.247738 1 C py
101 -11.781123 4 C s 161 -9.690123 6 C py
131 -7.882927 5 C px 160 7.138605 6 C px
233 -6.508671 10 C s 73 -6.433341 3 C px
Vector 132 Occ=0.000000D+00 E= 2.901293D-01
MO Center= 2.7D-01, -6.3D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.600009 9 N s 161 -9.496134 6 C py
355 8.266946 14 N py 16 -7.880478 1 C py
101 -7.377452 4 C s 353 7.375148 14 N s
14 -7.326520 1 C s 441 -7.014679 19 O s
72 -6.792761 3 C s 73 6.273540 3 C px
Vector 133 Occ=0.000000D+00 E= 2.928570D-01
MO Center= 6.5D-01, 1.6D-02, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 12.261450 14 N s 16 7.519893 1 C py
208 -6.509936 9 N s 155 -5.297661 6 C s
101 4.941543 4 C s 354 -4.529663 14 N px
159 -4.357925 6 C s 238 3.746833 10 C px
324 3.361534 13 O s 392 -3.266612 17 H s
Vector 134 Occ=0.000000D+00 E= 2.950139D-01
MO Center= -2.4D-01, -1.7D+00, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.764543 5 C px 73 12.088774 3 C px
102 -9.014031 4 C px 266 9.032220 11 N s
160 -8.829155 6 C px 208 -8.108997 9 N s
188 -7.846055 8 H s 15 7.427103 1 C px
44 -6.284560 2 C px 103 5.118205 4 C py
Vector 135 Occ=0.000000D+00 E= 2.987289D-01
MO Center= -1.1D+00, -6.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.735210 1 C py 101 15.627559 4 C s
208 -13.713709 9 N s 15 13.582241 1 C px
295 12.250060 12 N s 160 -10.694836 6 C px
43 -8.891397 2 C s 266 -7.311917 11 N s
74 6.646160 3 C py 237 -5.970101 10 C s
Vector 136 Occ=0.000000D+00 E= 3.018712D-01
MO Center= 3.5D-01, -4.9D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 5.864563 14 N s 15 -5.539633 1 C px
44 5.440012 2 C px 160 5.025564 6 C px
355 -4.770248 14 N py 46 -4.293263 2 C pz
210 4.112819 9 N py 298 4.123880 12 N pz
412 -3.880025 18 O s 354 -3.721280 14 N px
Vector 137 Occ=0.000000D+00 E= 3.126095D-01
MO Center= 9.6D-01, 4.8D-01, -6.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 8.508413 14 N s 101 7.315916 4 C s
16 6.837875 1 C py 266 -6.558682 11 N s
237 -4.191803 10 C s 74 3.949685 3 C py
159 -3.726578 6 C s 269 3.678681 11 N pz
45 -3.429094 2 C py 267 3.312229 11 N px
Vector 138 Occ=0.000000D+00 E= 3.141151D-01
MO Center= -2.2D-01, -1.6D-01, 4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.999758 9 N s 266 -17.069316 11 N s
16 -15.094607 1 C py 160 9.358875 6 C px
15 -8.620921 1 C px 296 -7.819445 12 N px
161 6.940749 6 C py 45 6.799737 2 C py
43 6.371687 2 C s 101 -6.273737 4 C s
Vector 139 Occ=0.000000D+00 E= 3.158012D-01
MO Center= -6.6D-01, 5.8D-01, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.240728 9 N s 295 9.514223 12 N s
237 -8.603101 10 C s 296 6.946263 12 N px
39 -6.155728 2 C s 160 -6.127366 6 C px
15 5.523754 1 C px 43 -5.281612 2 C s
44 -5.288436 2 C px 16 4.398659 1 C py
Vector 140 Occ=0.000000D+00 E= 3.177272D-01
MO Center= 2.0D-01, -3.0D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 17.322010 11 N s 208 -11.666282 9 N s
295 -9.910246 12 N s 101 -8.577603 4 C s
210 -7.609689 9 N py 16 -6.896757 1 C py
324 6.641385 13 O s 45 5.938813 2 C py
73 -5.566731 3 C px 74 -5.524469 3 C py
Vector 141 Occ=0.000000D+00 E= 3.232553D-01
MO Center= 2.9D-01, 6.6D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.668957 11 N s 208 -21.941747 9 N s
211 -10.982946 9 N pz 269 -9.574833 11 N pz
17 8.956071 1 C pz 237 -6.750861 10 C s
162 -6.499689 6 C pz 44 -5.856107 2 C px
15 5.037218 1 C px 356 4.852241 14 N pz
Vector 142 Occ=0.000000D+00 E= 3.255310D-01
MO Center= 3.5D-01, 3.8D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 32.877236 11 N s 161 -12.053222 6 C py
208 -11.790781 9 N s 101 -10.724298 4 C s
268 -9.695956 11 N py 211 -9.461060 9 N pz
15 -8.097718 1 C px 103 -7.627349 4 C py
44 6.232321 2 C px 470 -6.107501 20 O s
Vector 143 Occ=0.000000D+00 E= 3.316844D-01
MO Center= 1.0D-01, 1.4D+00, 7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.011710 10 C s 266 -9.907816 11 N s
295 -7.270062 12 N s 211 5.106496 9 N pz
44 -4.422161 2 C px 240 4.265542 10 C pz
131 4.091489 5 C px 208 4.079396 9 N s
353 -3.923674 14 N s 160 -3.862058 6 C px
Vector 144 Occ=0.000000D+00 E= 3.362178D-01
MO Center= -5.1D-01, 1.3D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 16.503870 9 N py 237 -12.336195 10 C s
353 9.632335 14 N s 101 8.925065 4 C s
266 -8.219717 11 N s 45 8.134381 2 C py
160 -7.893544 6 C px 10 7.789399 1 C s
208 -7.483535 9 N s 73 -6.172127 3 C px
Vector 145 Occ=0.000000D+00 E= 3.406895D-01
MO Center= -5.2D-01, -8.5D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.648459 3 C py 15 4.968615 1 C px
295 -4.743347 12 N s 162 -4.488384 6 C pz
17 4.377531 1 C pz 160 -4.305380 6 C px
353 -4.227667 14 N s 355 -4.049987 14 N py
441 4.068542 19 O s 131 3.935676 5 C px
Vector 146 Occ=0.000000D+00 E= 3.474250D-01
MO Center= 8.2D-01, -2.3D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 34.926854 11 N s 101 -23.328036 4 C s
16 -20.548225 1 C py 160 15.707605 6 C px
211 -9.687223 9 N pz 14 -8.965878 1 C s
441 -8.610386 19 O s 15 -7.614429 1 C px
208 -7.484534 9 N s 43 7.261238 2 C s
Vector 147 Occ=0.000000D+00 E= 3.495804D-01
MO Center= -2.7D-01, -2.2D-01, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.258864 1 C py 101 26.286124 4 C s
266 -23.997898 11 N s 237 -15.197651 10 C s
159 -10.583007 6 C s 44 9.841600 2 C px
132 7.966146 5 C py 353 7.797238 14 N s
103 7.672318 4 C py 15 -7.626101 1 C px
Vector 148 Occ=0.000000D+00 E= 3.555537D-01
MO Center= 7.7D-01, -2.6D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.737321 1 C py 160 -15.122569 6 C px
208 -10.121718 9 N s 101 8.547423 4 C s
43 -6.649089 2 C s 353 6.631131 14 N s
159 -5.571057 6 C s 355 -5.562538 14 N py
131 5.534014 5 C px 103 5.208549 4 C py
Vector 149 Occ=0.000000D+00 E= 3.605882D-01
MO Center= -1.0D+00, -1.2D-01, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.019878 11 N s 44 15.085586 2 C px
45 -12.463020 2 C py 15 -10.057042 1 C px
16 10.015585 1 C py 353 10.059761 14 N s
208 -8.769719 9 N s 159 -8.723569 6 C s
74 7.585120 3 C py 161 -6.392252 6 C py
Vector 150 Occ=0.000000D+00 E= 3.624968D-01
MO Center= 4.1D-01, 7.5D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 30.354488 11 N s 208 -18.880148 9 N s
211 -13.750097 9 N pz 101 -10.118489 4 C s
295 9.553216 12 N s 268 -9.079462 11 N py
45 -7.459827 2 C py 353 7.432712 14 N s
14 -7.174708 1 C s 160 -6.030346 6 C px
Vector 151 Occ=0.000000D+00 E= 3.683295D-01
MO Center= 2.4D-01, 2.0D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.594147 1 C py 101 14.409196 4 C s
237 -11.978062 10 C s 208 -11.532123 9 N s
160 -9.096658 6 C px 45 7.185708 2 C py
353 6.427751 14 N s 103 6.066199 4 C py
412 -5.629993 18 O s 355 -5.568036 14 N py
Vector 152 Occ=0.000000D+00 E= 3.716956D-01
MO Center= -2.5D-01, 3.9D-01, 6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.139523 4 C py 266 -12.971561 11 N s
297 -11.991431 12 N py 16 11.299152 1 C py
161 10.317343 6 C py 538 9.971581 23 O s
295 -9.885642 12 N s 101 7.776458 4 C s
45 6.386777 2 C py 74 -6.221541 3 C py
Vector 153 Occ=0.000000D+00 E= 3.789174D-01
MO Center= -2.4D-01, -5.4D-01, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.827451 1 C py 101 13.495504 4 C s
103 13.232514 4 C py 208 -12.208095 9 N s
295 -12.095575 12 N s 45 11.954557 2 C py
353 -7.013087 14 N s 355 -6.730897 14 N py
441 6.577506 19 O s 74 -6.434821 3 C py
Vector 154 Occ=0.000000D+00 E= 3.829401D-01
MO Center= 1.2D-01, 8.2D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 35.880829 1 C py 101 35.784149 4 C s
266 -30.623958 11 N s 208 -24.894132 9 N s
237 -13.284207 10 C s 14 12.018117 1 C s
44 11.846830 2 C px 72 11.723137 3 C s
103 11.675980 4 C py 45 10.105278 2 C py
Vector 155 Occ=0.000000D+00 E= 3.895372D-01
MO Center= 5.4D-02, 7.2D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 45.325315 11 N s 101 -35.512822 4 C s
16 -31.506989 1 C py 211 -16.861120 9 N pz
208 -16.340029 9 N s 237 16.393918 10 C s
132 -14.336825 5 C py 44 -12.771952 2 C px
74 -12.222351 3 C py 14 -11.988287 1 C s
Vector 156 Occ=0.000000D+00 E= 3.951904D-01
MO Center= -6.3D-01, 1.6D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 24.506381 12 N s 16 22.536056 1 C py
160 -19.954624 6 C px 101 19.315909 4 C s
208 -13.937357 9 N s 353 12.943980 14 N s
15 12.527097 1 C px 43 -11.972785 2 C s
567 -10.948798 24 O s 412 -9.152843 18 O s
Vector 157 Occ=0.000000D+00 E= 3.997590D-01
MO Center= 2.9D-01, 5.3D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.086753 9 N s 16 -23.239203 1 C py
101 -14.118622 4 C s 353 13.512937 14 N s
160 10.376213 6 C px 470 9.760296 20 O s
17 -9.512978 1 C pz 15 -8.759489 1 C px
266 -8.488762 11 N s 268 7.914518 11 N py
Vector 158 Occ=0.000000D+00 E= 4.119175D-01
MO Center= 8.0D-01, 7.5D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.451454 9 N s 353 -26.606552 14 N s
295 15.441359 12 N s 16 -15.236939 1 C py
160 13.697895 6 C px 266 -13.507317 11 N s
441 11.172739 19 O s 267 10.140002 11 N px
101 -9.721717 4 C s 412 9.208807 18 O s
Vector 159 Occ=0.000000D+00 E= 4.136567D-01
MO Center= -7.8D-01, 7.3D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.635393 2 C px 295 19.622209 12 N s
15 -15.329253 1 C px 237 12.829828 10 C s
296 -11.767765 12 N px 266 10.659321 11 N s
45 -10.435746 2 C py 567 -10.086566 24 O s
160 9.755245 6 C px 470 -9.013069 20 O s
Vector 160 Occ=0.000000D+00 E= 4.179347D-01
MO Center= 7.6D-01, 1.9D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 26.918957 14 N s 208 21.239403 9 N s
16 -13.839539 1 C py 237 11.561390 10 C s
295 11.393310 12 N s 266 -10.956090 11 N s
412 -10.506958 18 O s 101 -9.730510 4 C s
441 -8.900380 19 O s 269 8.747259 11 N pz
Vector 161 Occ=0.000000D+00 E= 4.275901D-01
MO Center= -4.5D-01, 2.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.407614 11 N s 101 -15.910823 4 C s
16 -14.918678 1 C py 211 -13.878968 9 N pz
295 13.123768 12 N s 160 12.889296 6 C px
567 -9.748586 24 O s 210 9.572374 9 N py
17 9.516556 1 C pz 44 8.774297 2 C px
Vector 162 Occ=0.000000D+00 E= 4.376818D-01
MO Center= -4.7D-01, -3.5D-02, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.291077 11 N s 160 -11.890748 6 C px
15 9.607238 1 C px 44 -8.225798 2 C px
237 -7.043607 10 C s 162 6.573333 6 C pz
208 -6.590923 9 N s 17 -6.272613 1 C pz
353 5.779967 14 N s 68 5.544572 3 C s
Vector 163 Occ=0.000000D+00 E= 4.445996D-01
MO Center= -2.5D-02, -1.5D-01, -8.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.421192 1 C py 101 13.209656 4 C s
470 -11.227645 20 O s 160 -10.725036 6 C px
15 8.180660 1 C px 74 7.984800 3 C py
266 -7.845725 11 N s 499 7.555181 21 O s
39 -6.829186 2 C s 155 -6.623035 6 C s
Vector 164 Occ=0.000000D+00 E= 4.491125D-01
MO Center= -1.4D-02, -1.3D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 28.368251 11 N s 101 -16.161515 4 C s
470 -14.450259 20 O s 44 -13.109955 2 C px
74 -10.767300 3 C py 16 -10.426691 1 C py
132 -8.292838 5 C py 46 8.063587 2 C pz
17 -7.676620 1 C pz 103 7.030962 4 C py
Vector 165 Occ=0.000000D+00 E= 4.577063D-01
MO Center= 1.1D-02, -5.0D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.967539 1 C py 101 12.870165 4 C s
208 -11.517542 9 N s 441 11.133557 19 O s
355 -5.957036 14 N py 210 5.788843 9 N py
324 -5.600307 13 O s 412 -5.267641 18 O s
39 4.846874 2 C s 353 -4.654126 14 N s
Vector 166 Occ=0.000000D+00 E= 4.667093D-01
MO Center= -3.7D-01, -5.8D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 17.033528 12 N s 266 12.418033 11 N s
538 -11.948776 23 O s 237 -9.753173 10 C s
353 8.665126 14 N s 441 -8.596954 19 O s
44 8.391719 2 C px 68 -8.114363 3 C s
499 -7.882842 21 O s 412 7.223960 18 O s
Vector 167 Occ=0.000000D+00 E= 4.674112D-01
MO Center= -8.3D-01, -9.0D-02, 4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.256127 9 N s 538 -11.366733 23 O s
266 -10.341771 11 N s 567 9.892400 24 O s
499 8.807607 21 O s 268 -7.903147 11 N py
160 7.289746 6 C px 297 6.698915 12 N py
269 6.568799 11 N pz 298 6.525120 12 N pz
Vector 168 Occ=0.000000D+00 E= 4.763190D-01
MO Center= 2.0D-01, 3.0D-01, -5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 13.878663 12 N s 353 -13.339920 14 N s
441 13.017914 19 O s 210 -12.500678 9 N py
538 -12.221274 23 O s 266 10.891194 11 N s
160 9.627653 6 C px 211 6.379888 9 N pz
126 6.306645 5 C s 101 -6.089595 4 C s
Vector 169 Occ=0.000000D+00 E= 4.787086D-01
MO Center= 9.4D-02, -1.3D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.688125 11 N s 441 12.670057 19 O s
412 -11.536074 18 O s 470 -9.858103 20 O s
268 -9.667931 11 N py 208 -9.506585 9 N s
567 -8.868116 24 O s 68 -8.469367 3 C s
295 8.210014 12 N s 44 7.494438 2 C px
Vector 170 Occ=0.000000D+00 E= 4.830489D-01
MO Center= -2.1D-01, -6.0D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.526271 11 N s 567 14.436840 24 O s
160 -12.764595 6 C px 101 -12.408056 4 C s
412 -12.192243 18 O s 538 -12.096219 23 O s
353 11.914428 14 N s 44 -11.546564 2 C px
15 10.847121 1 C px 296 10.632381 12 N px
Vector 171 Occ=0.000000D+00 E= 4.955870D-01
MO Center= -6.4D-01, 1.3D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.650020 11 N s 16 -21.110769 1 C py
101 -19.583407 4 C s 499 -15.183723 21 O s
567 -11.519173 24 O s 268 10.875503 11 N py
538 10.036564 23 O s 470 9.530389 20 O s
210 -8.588518 9 N py 237 8.399853 10 C s
Vector 172 Occ=0.000000D+00 E= 5.005577D-01
MO Center= -1.2D-01, 7.3D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 13.393827 21 O s 16 10.487301 1 C py
470 -10.184515 20 O s 101 9.986338 4 C s
567 -9.939443 24 O s 266 -9.626042 11 N s
237 -8.891449 10 C s 10 -7.017403 1 C s
538 6.601259 23 O s 44 5.815091 2 C px
center of mass
--------------
x = -0.06969172 y = -0.02963081 z = 0.03337500
moments of inertia (a.u.)
------------------
4083.194174122567 -143.062985156035 589.262905216574
-143.062985156035 3681.886031544922 -533.850583743457
589.262905216574 -533.850583743457 6135.609384925303
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.177193 5.251848 5.251848 -10.680890
1 0 1 0 -2.194342 1.686511 1.686511 -5.567364
1 0 0 1 -1.578326 -0.475242 -0.475242 -0.627843
2 2 0 0 -88.869330 -771.402188 -771.402188 1453.935046
2 1 1 0 -4.995952 -34.720913 -34.720913 64.445874
2 1 0 1 1.022937 148.553363 148.553363 -296.083789
2 0 2 0 -67.694034 -900.268387 -900.268387 1732.842740
2 0 1 1 -3.736621 -129.930179 -129.930179 256.123737
2 0 0 2 -79.459209 -250.264288 -250.264288 421.069366
Line search:
step= 1.00 grad=-5.8D-08 hess= 1.5D-07 energy= -1015.931802 mode=accept
new step= 1.00 predicted energy= -1015.931802
--------
Step 47
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07040103 0.06592635 -0.17793543
2 C 6.0000 -1.27279433 -0.59205724 0.12561624
3 C 6.0000 -1.41506512 -1.96506620 0.05723166
4 C 6.0000 -0.32058477 -2.75300067 -0.28529962
5 C 6.0000 0.89193662 -2.14616130 -0.59305406
6 C 6.0000 0.98503054 -0.76603005 -0.56147294
7 H 1.0000 -2.36723831 -2.42056239 0.27800373
8 H 1.0000 1.76475443 -2.72522464 -0.85878131
9 N 7.0000 0.09622883 1.46808862 -0.10741851
10 C 6.0000 -0.39326544 2.39283760 -1.12349092
11 N 7.0000 0.45861511 1.99061411 1.12322556
12 N 7.0000 -2.48085852 0.16312288 0.53890955
13 O 8.0000 -0.50484425 -4.09373558 -0.30790617
14 N 7.0000 2.28791633 -0.19474047 -0.96743814
15 H 1.0000 -1.32891591 2.85819209 -0.81610852
16 H 1.0000 -0.53707066 1.81997376 -2.03465919
17 H 1.0000 0.35288664 3.16090769 -1.30478757
18 O 8.0000 3.28798329 -0.78712670 -0.59165005
19 O 8.0000 2.27107186 0.79836106 -1.67771348
20 O 8.0000 0.79479490 1.18586132 1.98353348
21 O 8.0000 0.43425827 3.20496794 1.22436765
22 H 1.0000 0.31210798 -4.54978496 -0.53491532
23 O 8.0000 -2.32400771 1.21363105 1.13926549
24 O 8.0000 -3.56063875 -0.33419792 0.25241424
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3596208410
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.6808897832 -5.5673636322 -0.6278428435
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931802254596
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000003 -0.000019 0.000018
2 C -2.405233 -1.118826 0.237380 0.000032 0.000012 -0.000012
3 C -2.674085 -3.713437 0.108152 -0.000009 0.000011 -0.000002
4 C -0.605817 -5.202417 -0.539138 -0.000014 0.000013 -0.000001
5 C 1.685516 -4.055657 -1.120710 0.000005 0.000007 0.000005
6 C 1.861438 -1.447587 -1.061030 -0.000015 0.000022 -0.000009
7 H -4.473432 -4.574200 0.525351 0.000011 0.000000 -0.000009
8 H 3.334902 -5.149928 -1.622861 0.000008 -0.000005 -0.000008
9 N 0.181846 2.774285 -0.202992 -0.000015 0.000028 -0.000003
10 C -0.743164 4.521807 -2.123090 0.000006 -0.000009 -0.000003
11 N 0.866657 3.761715 2.122589 0.000023 -0.000164 0.000032
12 N -4.688143 0.308258 1.018391 -0.000057 -0.000093 -0.000033
13 O -0.954017 -7.736039 -0.581858 0.000003 -0.000006 0.000030
14 N 4.323535 -0.368006 -1.828193 -0.000045 0.000084 -0.000037
15 H -2.511287 5.401200 -1.542221 -0.000008 0.000004 0.000003
16 H -1.014916 3.439252 -3.844948 -0.000001 0.000004 0.000007
17 H 0.666859 5.973249 -2.465691 -0.000004 0.000005 0.000003
18 O 6.213387 -1.487454 -1.118056 0.000041 -0.000021 0.000012
19 O 4.291704 1.508684 -3.170419 -0.000008 -0.000056 0.000036
20 O 1.501945 2.240953 3.748335 -0.000023 0.000049 -0.000054
21 O 0.820629 6.056511 2.313719 -0.000002 0.000074 0.000006
22 H 0.589799 -8.597847 -1.010843 0.000007 -0.000006 -0.000019
23 O -4.391738 2.293430 2.152900 0.000005 0.000041 0.000027
24 O -6.728632 -0.631542 0.476994 0.000056 0.000026 0.000010
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 57.65 |
----------------------------------------
| WALL | 0.03 | 64.56 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 47 -1015.93180225 9.7D-08 0.00008 0.00002 0.00041 0.00140 13303.3
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40386 -0.00002
2 Stretch 1 6 1.39756 -0.00003
3 Stretch 1 9 1.41379 -0.00001
4 Stretch 2 3 1.38205 -0.00001
5 Stretch 2 12 1.48342 -0.00001
6 Stretch 3 4 1.39142 -0.00001
7 Stretch 3 7 1.07836 -0.00001
8 Stretch 4 5 1.39039 0.00000
9 Stretch 4 13 1.35353 0.00001
10 Stretch 5 6 1.38363 0.00000
11 Stretch 5 8 1.08062 0.00001
12 Stretch 6 14 1.47942 -0.00001
13 Stretch 9 10 1.45848 0.00000
14 Stretch 9 11 1.38522 -0.00003
15 Stretch 10 15 1.08926 0.00001
16 Stretch 10 16 1.08585 -0.00001
17 Stretch 10 17 1.08607 0.00000
18 Stretch 11 20 1.22506 -0.00008
19 Stretch 11 21 1.21880 0.00007
20 Stretch 12 23 1.22008 0.00005
21 Stretch 12 24 1.22284 -0.00006
22 Stretch 13 22 0.96277 0.00001
23 Stretch 14 18 1.22159 0.00005
24 Stretch 14 19 1.22108 -0.00007
25 Bend 1 2 3 122.89469 0.00001
26 Bend 1 2 12 121.27491 0.00000
27 Bend 1 6 5 123.31476 0.00000
28 Bend 1 6 14 120.69770 -0.00001
29 Bend 1 9 10 123.67840 0.00002
30 Bend 1 9 11 116.69606 -0.00003
31 Bend 2 1 6 115.28646 0.00001
32 Bend 2 1 9 123.71082 0.00000
33 Bend 2 3 4 119.58947 0.00000
34 Bend 2 3 7 120.02650 0.00000
35 Bend 2 12 23 118.08137 0.00000
36 Bend 2 12 24 116.53801 0.00000
37 Bend 3 2 12 115.82997 -0.00001
38 Bend 3 4 5 119.55776 -0.00001
39 Bend 3 4 13 117.25549 0.00000
40 Bend 4 3 7 120.38131 0.00000
41 Bend 4 5 6 119.27316 -0.00001
42 Bend 4 5 8 121.66331 0.00000
43 Bend 4 13 22 110.95483 0.00000
44 Bend 5 4 13 123.18543 0.00000
45 Bend 5 6 14 115.98729 0.00000
46 Bend 6 1 9 121.00249 -0.00001
47 Bend 6 5 8 119.06340 0.00001
48 Bend 6 14 18 116.69873 0.00000
49 Bend 6 14 19 117.48593 -0.00001
50 Bend 9 10 15 111.25842 0.00000
51 Bend 9 10 16 107.12946 0.00000
52 Bend 9 10 17 109.51888 0.00000
53 Bend 9 11 20 116.60819 0.00000
54 Bend 9 11 21 116.38073 0.00000
55 Bend 10 9 11 117.87548 0.00001
56 Bend 15 10 16 110.39112 0.00000
57 Bend 15 10 17 109.57937 0.00000
58 Bend 16 10 17 108.90559 0.00000
59 Bend 18 14 19 125.77665 0.00000
60 Bend 20 11 21 126.99307 0.00000
61 Bend 23 12 24 125.37825 0.00000
62 Torsion 1 2 3 4 2.05838 0.00000
63 Torsion 1 2 3 7 -178.53977 0.00000
64 Torsion 1 2 12 23 -30.21309 0.00000
65 Torsion 1 2 12 24 150.31661 0.00000
66 Torsion 1 6 5 4 2.80628 0.00000
67 Torsion 1 6 5 8 -177.31854 0.00000
68 Torsion 1 6 14 18 140.54379 0.00000
69 Torsion 1 6 14 19 -41.58643 0.00000
70 Torsion 1 9 10 15 100.06110 0.00000
71 Torsion 1 9 10 16 -20.67778 0.00000
72 Torsion 1 9 10 17 -138.64568 0.00000
73 Torsion 1 9 11 20 10.52112 0.00000
74 Torsion 1 9 11 21 -170.91341 0.00000
75 Torsion 2 1 6 5 -2.62032 0.00000
76 Torsion 2 1 6 14 177.19022 0.00000
77 Torsion 2 1 9 10 -77.70508 0.00000
78 Torsion 2 1 9 11 86.87047 0.00000
79 Torsion 2 3 4 5 -1.89986 0.00000
80 Torsion 2 3 4 13 178.50627 0.00000
81 Torsion 3 2 1 6 0.15497 0.00000
82 Torsion 3 2 1 9 -179.67365 0.00000
83 Torsion 3 2 12 23 150.01843 0.00000
84 Torsion 3 2 12 24 -29.45187 0.00000
85 Torsion 3 4 5 6 -0.43052 0.00000
86 Torsion 3 4 5 8 179.69767 0.00000
87 Torsion 3 4 13 22 -178.68206 -0.00001
88 Torsion 4 3 2 12 -178.17728 0.00000
89 Torsion 4 5 6 14 -177.01248 0.00000
90 Torsion 5 4 3 7 178.70045 0.00000
91 Torsion 5 4 13 22 1.74006 -0.00001
92 Torsion 5 6 1 9 177.21336 -0.00001
93 Torsion 5 6 14 18 -39.63235 0.00000
94 Torsion 5 6 14 19 138.23743 0.00000
95 Torsion 6 1 2 12 -179.59685 0.00000
96 Torsion 6 1 9 10 102.47570 0.00000
97 Torsion 6 1 9 11 -92.94875 0.00001
98 Torsion 6 5 4 13 179.13808 0.00000
99 Torsion 7 3 2 12 1.22457 0.00000
100 Torsion 7 3 4 13 -0.89341 0.00000
101 Torsion 8 5 4 13 -0.73373 0.00000
102 Torsion 8 5 6 14 2.86270 0.00000
103 Torsion 9 1 2 12 0.57453 0.00000
104 Torsion 9 1 6 14 -2.97610 0.00000
105 Torsion 10 9 11 20 176.02104 0.00000
106 Torsion 10 9 11 21 -5.41348 0.00000
107 Torsion 11 9 10 15 -64.34562 0.00000
108 Torsion 11 9 10 16 174.91549 0.00000
109 Torsion 11 9 10 17 56.94760 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 47 -1015.93180225 9.7D-08 0.00008 0.00002 0.00041 0.00140 13303.3
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40386 -0.00002
2 Stretch 1 6 1.39756 -0.00003
3 Stretch 1 9 1.41379 -0.00001
4 Stretch 2 3 1.38205 -0.00001
5 Stretch 2 12 1.48342 -0.00001
6 Stretch 3 4 1.39142 -0.00001
7 Stretch 3 7 1.07836 -0.00001
8 Stretch 4 5 1.39039 0.00000
9 Stretch 4 13 1.35353 0.00001
10 Stretch 5 6 1.38363 0.00000
11 Stretch 5 8 1.08062 0.00001
12 Stretch 6 14 1.47942 -0.00001
13 Stretch 9 10 1.45848 0.00000
14 Stretch 9 11 1.38522 -0.00003
15 Stretch 10 15 1.08926 0.00001
16 Stretch 10 16 1.08585 -0.00001
17 Stretch 10 17 1.08607 0.00000
18 Stretch 11 20 1.22506 -0.00008
19 Stretch 11 21 1.21880 0.00007
20 Stretch 12 23 1.22008 0.00005
21 Stretch 12 24 1.22284 -0.00006
22 Stretch 13 22 0.96277 0.00001
23 Stretch 14 18 1.22159 0.00005
24 Stretch 14 19 1.22108 -0.00007
25 Bend 1 2 3 122.89469 0.00001
26 Bend 1 2 12 121.27491 0.00000
27 Bend 1 6 5 123.31476 0.00000
28 Bend 1 6 14 120.69770 -0.00001
29 Bend 1 9 10 123.67840 0.00002
30 Bend 1 9 11 116.69606 -0.00003
31 Bend 2 1 6 115.28646 0.00001
32 Bend 2 1 9 123.71082 0.00000
33 Bend 2 3 4 119.58947 0.00000
34 Bend 2 3 7 120.02650 0.00000
35 Bend 2 12 23 118.08137 0.00000
36 Bend 2 12 24 116.53801 0.00000
37 Bend 3 2 12 115.82997 -0.00001
38 Bend 3 4 5 119.55776 -0.00001
39 Bend 3 4 13 117.25549 0.00000
40 Bend 4 3 7 120.38131 0.00000
41 Bend 4 5 6 119.27316 -0.00001
42 Bend 4 5 8 121.66331 0.00000
43 Bend 4 13 22 110.95483 0.00000
44 Bend 5 4 13 123.18543 0.00000
45 Bend 5 6 14 115.98729 0.00000
46 Bend 6 1 9 121.00249 -0.00001
47 Bend 6 5 8 119.06340 0.00001
48 Bend 6 14 18 116.69873 0.00000
49 Bend 6 14 19 117.48593 -0.00001
50 Bend 9 10 15 111.25842 0.00000
51 Bend 9 10 16 107.12946 0.00000
52 Bend 9 10 17 109.51888 0.00000
53 Bend 9 11 20 116.60819 0.00000
54 Bend 9 11 21 116.38073 0.00000
55 Bend 10 9 11 117.87548 0.00001
56 Bend 15 10 16 110.39112 0.00000
57 Bend 15 10 17 109.57937 0.00000
58 Bend 16 10 17 108.90559 0.00000
59 Bend 18 14 19 125.77665 0.00000
60 Bend 20 11 21 126.99307 0.00000
61 Bend 23 12 24 125.37825 0.00000
62 Torsion 1 2 3 4 2.05838 0.00000
63 Torsion 1 2 3 7 -178.53977 0.00000
64 Torsion 1 2 12 23 -30.21309 0.00000
65 Torsion 1 2 12 24 150.31661 0.00000
66 Torsion 1 6 5 4 2.80628 0.00000
67 Torsion 1 6 5 8 -177.31854 0.00000
68 Torsion 1 6 14 18 140.54379 0.00000
69 Torsion 1 6 14 19 -41.58643 0.00000
70 Torsion 1 9 10 15 100.06110 0.00000
71 Torsion 1 9 10 16 -20.67778 0.00000
72 Torsion 1 9 10 17 -138.64568 0.00000
73 Torsion 1 9 11 20 10.52112 0.00000
74 Torsion 1 9 11 21 -170.91341 0.00000
75 Torsion 2 1 6 5 -2.62032 0.00000
76 Torsion 2 1 6 14 177.19022 0.00000
77 Torsion 2 1 9 10 -77.70508 0.00000
78 Torsion 2 1 9 11 86.87047 0.00000
79 Torsion 2 3 4 5 -1.89986 0.00000
80 Torsion 2 3 4 13 178.50627 0.00000
81 Torsion 3 2 1 6 0.15497 0.00000
82 Torsion 3 2 1 9 -179.67365 0.00000
83 Torsion 3 2 12 23 150.01843 0.00000
84 Torsion 3 2 12 24 -29.45187 0.00000
85 Torsion 3 4 5 6 -0.43052 0.00000
86 Torsion 3 4 5 8 179.69767 0.00000
87 Torsion 3 4 13 22 -178.68206 -0.00001
88 Torsion 4 3 2 12 -178.17728 0.00000
89 Torsion 4 5 6 14 -177.01248 0.00000
90 Torsion 5 4 3 7 178.70045 0.00000
91 Torsion 5 4 13 22 1.74006 -0.00001
92 Torsion 5 6 1 9 177.21336 -0.00001
93 Torsion 5 6 14 18 -39.63235 0.00000
94 Torsion 5 6 14 19 138.23743 0.00000
95 Torsion 6 1 2 12 -179.59685 0.00000
96 Torsion 6 1 9 10 102.47570 0.00000
97 Torsion 6 1 9 11 -92.94875 0.00001
98 Torsion 6 5 4 13 179.13808 0.00000
99 Torsion 7 3 2 12 1.22457 0.00000
100 Torsion 7 3 4 13 -0.89341 0.00000
101 Torsion 8 5 4 13 -0.73373 0.00000
102 Torsion 8 5 6 14 2.86270 0.00000
103 Torsion 9 1 2 12 0.57453 0.00000
104 Torsion 9 1 6 14 -2.97610 0.00000
105 Torsion 10 9 11 20 176.02104 0.00000
106 Torsion 10 9 11 21 -5.41348 0.00000
107 Torsion 11 9 10 15 -64.34562 0.00000
108 Torsion 11 9 10 16 174.91549 0.00000
109 Torsion 11 9 10 17 56.94760 0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07040103 0.06592635 -0.17793543
2 C 6.0000 -1.27279433 -0.59205724 0.12561624
3 C 6.0000 -1.41506512 -1.96506620 0.05723166
4 C 6.0000 -0.32058477 -2.75300067 -0.28529962
5 C 6.0000 0.89193662 -2.14616130 -0.59305406
6 C 6.0000 0.98503054 -0.76603005 -0.56147294
7 H 1.0000 -2.36723831 -2.42056239 0.27800373
8 H 1.0000 1.76475443 -2.72522464 -0.85878131
9 N 7.0000 0.09622883 1.46808862 -0.10741851
10 C 6.0000 -0.39326544 2.39283760 -1.12349092
11 N 7.0000 0.45861511 1.99061411 1.12322556
12 N 7.0000 -2.48085852 0.16312288 0.53890955
13 O 8.0000 -0.50484425 -4.09373558 -0.30790617
14 N 7.0000 2.28791633 -0.19474047 -0.96743814
15 H 1.0000 -1.32891591 2.85819209 -0.81610852
16 H 1.0000 -0.53707066 1.81997376 -2.03465919
17 H 1.0000 0.35288664 3.16090769 -1.30478757
18 O 8.0000 3.28798329 -0.78712670 -0.59165005
19 O 8.0000 2.27107186 0.79836106 -1.67771348
20 O 8.0000 0.79479490 1.18586132 1.98353348
21 O 8.0000 0.43425827 3.20496794 1.22436765
22 H 1.0000 0.31210798 -4.54978496 -0.53491532
23 O 8.0000 -2.32400771 1.21363105 1.13926549
24 O 8.0000 -3.56063875 -0.33419792 0.25241424
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1424.3596208410
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.6808897832 -5.5673636322 -0.6278428435
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40386 -0.02965
2 Stretch 1 6 1.39756 -0.03601
3 Stretch 1 9 1.41379 -0.01891
4 Stretch 2 3 1.38205 -0.02632
5 Stretch 2 12 1.48342 0.04421
6 Stretch 3 4 1.39142 0.00259
7 Stretch 3 7 1.07836 -0.00461
8 Stretch 4 5 1.39039 -0.00258
9 Stretch 4 13 1.35353 0.00424
10 Stretch 5 6 1.38363 -0.02457
11 Stretch 5 8 1.08062 -0.00226
12 Stretch 6 14 1.47942 0.03909
13 Stretch 9 10 1.45848 0.00272
14 Stretch 9 11 1.38522 -0.00206
15 Stretch 10 15 1.08926 -0.02058
16 Stretch 10 16 1.08585 -0.02587
17 Stretch 10 17 1.08607 -0.02417
18 Stretch 11 20 1.22506 0.03010
19 Stretch 11 21 1.21880 0.02418
20 Stretch 12 23 1.22008 0.02799
21 Stretch 12 24 1.22284 0.02815
22 Stretch 13 22 0.96277 -0.00522
23 Stretch 14 18 1.22159 0.02694
24 Stretch 14 19 1.22108 0.02842
25 Bend 1 2 3 122.89469 4.01681
26 Bend 1 2 12 121.27491 -1.29862
27 Bend 1 6 5 123.31476 4.42222
28 Bend 1 6 14 120.69770 -1.81843
29 Bend 1 9 10 123.67840 4.12977
30 Bend 1 9 11 116.69606 -3.68548
31 Bend 2 1 6 115.28646 -4.22285
32 Bend 2 1 9 123.71082 3.23813
33 Bend 2 3 4 119.58947 -1.78292
34 Bend 2 3 7 120.02650 -0.27458
35 Bend 2 12 23 118.08137 -2.91498
36 Bend 2 12 24 116.53801 -3.47740
37 Bend 3 2 12 115.82997 -2.69442
38 Bend 3 4 5 119.55776 -0.51796
39 Bend 3 4 13 117.25549 -2.13828
40 Bend 4 3 7 120.38131 2.06174
41 Bend 4 5 6 119.27316 -1.99296
42 Bend 4 5 8 121.66331 3.08726
43 Bend 4 13 22 110.95483 -10.91423
44 Bend 5 4 13 123.18543 2.65491
45 Bend 5 6 14 115.98729 -2.58219
46 Bend 6 1 9 121.00249 0.98542
47 Bend 6 5 8 119.06340 -1.08811
48 Bend 6 14 18 116.69873 -3.31163
49 Bend 6 14 19 117.48593 -3.60191
50 Bend 9 10 15 111.25842 0.82069
51 Bend 9 10 16 107.12946 -4.14122
52 Bend 9 10 17 109.51888 0.05460
53 Bend 9 11 20 116.60819 -3.72449
54 Bend 9 11 21 116.38073 -3.91098
55 Bend 10 9 11 117.87548 -2.13788
56 Bend 15 10 16 110.39112 1.42698
57 Bend 15 10 17 109.57937 1.12213
58 Bend 16 10 17 108.90559 0.73163
59 Bend 18 14 19 125.77665 7.02500
60 Bend 20 11 21 126.99307 7.65900
61 Bend 23 12 24 125.37825 6.62991
62 Torsion 1 2 3 4 2.05838 1.30040
63 Torsion 1 2 3 7 -178.53977 1.67868
64 Torsion 1 2 12 23 -30.21309 -21.53264
65 Torsion 1 2 12 24 150.31661 -26.70040
66 Torsion 1 6 5 4 2.80628 2.10771
67 Torsion 1 6 5 8 -177.31854 2.91035
68 Torsion 1 6 14 18 140.54379 -37.20957
69 Torsion 1 6 14 19 -41.58643 -34.83008
70 Torsion 1 9 10 15 100.06110 -23.13160
71 Torsion 1 9 10 16 -20.67778 -22.72394
72 Torsion 1 9 10 17 -138.64568 -21.18184
73 Torsion 1 9 11 20 10.52112 14.70834
74 Torsion 1 9 11 21 -170.91341 10.91408
75 Torsion 2 1 6 5 -2.62032 -2.34723
76 Torsion 2 1 6 14 177.19022 -0.81116
77 Torsion 2 1 9 10 -77.70508 -7.89740
78 Torsion 2 1 9 11 86.87047 -26.05425
79 Torsion 2 3 4 5 -1.89986 -1.54962
80 Torsion 2 3 4 13 178.50627 -1.11443
81 Torsion 3 2 1 6 0.15497 0.59116
82 Torsion 3 2 1 9 -179.67365 1.11336
83 Torsion 3 2 12 23 150.01843 -19.49013
84 Torsion 3 2 12 24 -29.45187 -24.65789
85 Torsion 3 4 5 6 -0.43052 -0.03366
86 Torsion 3 4 5 8 179.69767 -0.81870
87 Torsion 3 4 13 22 -178.68206 1.29572
88 Torsion 4 3 2 12 -178.17728 -0.67808
89 Torsion 4 5 6 14 -177.01248 0.63219
90 Torsion 5 4 3 7 178.70045 -1.90696
91 Torsion 5 4 13 22 1.74006 1.74704
92 Torsion 5 6 1 9 177.21336 -2.86276
93 Torsion 5 6 14 18 -39.63235 -35.66550
94 Torsion 5 6 14 19 138.23743 -33.28601
95 Torsion 6 1 2 12 -179.59685 2.65646
96 Torsion 6 1 9 10 102.47570 -7.36401
97 Torsion 6 1 9 11 -92.94875 -25.52086
98 Torsion 6 5 4 13 179.13808 -0.49446
99 Torsion 7 3 2 12 1.22457 -0.29981
100 Torsion 7 3 4 13 -0.89341 -1.47177
101 Torsion 8 5 4 13 -0.73373 -1.27949
102 Torsion 8 5 6 14 2.86270 1.43483
103 Torsion 9 1 2 12 0.57453 3.17866
104 Torsion 9 1 6 14 -2.97610 -1.32668
105 Torsion 10 9 11 20 176.02104 -2.53685
106 Torsion 10 9 11 21 -5.41348 -6.33111
107 Torsion 11 9 10 15 -64.34562 -4.81613
108 Torsion 11 9 10 16 174.91549 -4.40847
109 Torsion 11 9 10 17 56.94760 -2.86637
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.65292 | 1.40386
3 C | 2 C | 2.61170 | 1.38205
4 C | 3 C | 2.62941 | 1.39142
5 C | 4 C | 2.62745 | 1.39039
6 C | 1 C | 2.64102 | 1.39757
6 C | 5 C | 2.61468 | 1.38363
7 H | 3 C | 2.03780 | 1.07836
8 H | 5 C | 2.04207 | 1.08062
9 N | 1 C | 2.67167 | 1.41379
10 C | 9 N | 2.75613 | 1.45848
11 N | 9 N | 2.61769 | 1.38522
12 N | 2 C | 2.80325 | 1.48342
13 O | 4 C | 2.55779 | 1.35353
14 N | 6 C | 2.79570 | 1.47942
15 H | 10 C | 2.05840 | 1.08926
16 H | 10 C | 2.05197 | 1.08585
17 H | 10 C | 2.05237 | 1.08607
18 O | 14 N | 2.30846 | 1.22159
19 O | 14 N | 2.30750 | 1.22108
20 O | 11 N | 2.31503 | 1.22506
21 O | 11 N | 2.30320 | 1.21880
22 H | 13 O | 1.81937 | 0.96277
23 O | 12 N | 2.30562 | 1.22008
24 O | 12 N | 2.31083 | 1.22284
------------------------------------------------------------------------------
number of included internuclear distances: 24
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 115.29
2 C | 1 C | 9 N | 123.71
6 C | 1 C | 9 N | 121.00
1 C | 2 C | 3 C | 122.89
1 C | 2 C | 12 N | 121.27
3 C | 2 C | 12 N | 115.83
2 C | 3 C | 4 C | 119.59
2 C | 3 C | 7 H | 120.03
4 C | 3 C | 7 H | 120.38
3 C | 4 C | 5 C | 119.56
3 C | 4 C | 13 O | 117.26
5 C | 4 C | 13 O | 123.19
4 C | 5 C | 6 C | 119.27
4 C | 5 C | 8 H | 121.66
6 C | 5 C | 8 H | 119.06
1 C | 6 C | 5 C | 123.31
1 C | 6 C | 14 N | 120.70
5 C | 6 C | 14 N | 115.99
1 C | 9 N | 10 C | 123.68
1 C | 9 N | 11 N | 116.70
10 C | 9 N | 11 N | 117.88
9 N | 10 C | 15 H | 111.26
9 N | 10 C | 16 H | 107.13
9 N | 10 C | 17 H | 109.52
15 H | 10 C | 16 H | 110.39
15 H | 10 C | 17 H | 109.58
16 H | 10 C | 17 H | 108.91
9 N | 11 N | 20 O | 116.61
9 N | 11 N | 21 O | 116.38
20 O | 11 N | 21 O | 126.99
2 C | 12 N | 23 O | 118.08
2 C | 12 N | 24 O | 116.54
23 O | 12 N | 24 O | 125.38
4 C | 13 O | 22 H | 110.95
6 C | 14 N | 18 O | 116.70
6 C | 14 N | 19 O | 117.49
18 O | 14 N | 19 O | 125.78
------------------------------------------------------------------------------
number of included internuclear angles: 37
==============================================================================
Task times cpu: 12766.9s wall: 13297.2s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
The DFT is already converged
Total DFT energy = -1015.931802254596
Saving state for dft with suffix hess
/pic/people/bylaska/Projects/SNWC/b3lyp-tetryl-4-OH_3237/dft-b3lyp-H6C7O7N4-3237.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 13303.5 date: Fri Apr 6 16:33:18 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.30049E-07
Largest S eigenvalue : 6.11453E-06
Time after variat. SCF: 12768.7
Time prior to 1st pass: 12768.8
Total DFT energy = -1015.931773964713
One electron energy = -4216.910488284817
Coulomb energy = 1904.477130774834
Exchange-Corr. energy = -127.865765969387
Nuclear repulsion energy = 1424.367349514656
Numeric. integr. density = 132.000036780996
Total iterative time = 111.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.123039 0.124583 -0.336249 0.005657 0.000054 -0.001155
2 C -2.405233 -1.118826 0.237380 0.000000 0.000000 0.000000
3 C -2.674085 -3.713437 0.108152 0.000000 0.000000 0.000000
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 13438.6 date: Fri Apr 6 16:35:33 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29236E-07
Largest S eigenvalue : 6.10555E-06
Time after variat. SCF: 12897.6
Time prior to 1st pass: 12897.6
Total DFT energy = -1015.931773929462
One electron energy = -4216.879424088451
Coulomb energy = 1904.461160474106
Exchange-Corr. energy = -127.865635896200
Nuclear repulsion energy = 1424.352125581083
Numeric. integr. density = 132.000042689858
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.143039 0.124583 -0.336249 -0.005687 -0.000164 0.001198
2 C -2.405233 -1.118826 0.237380 0.000000 0.000000 0.000000
3 C -2.674085 -3.713437 0.108152 0.000000 0.000000 0.000000
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 13573.6 date: Fri Apr 6 16:37:48 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.30769E-07
Largest S eigenvalue : 6.11121E-06
Time after variat. SCF: 13027.8
Time prior to 1st pass: 13027.8
Total DFT energy = -1015.931769577752
One electron energy = -4216.918501404401
Coulomb energy = 1904.480650312256
Exchange-Corr. energy = -127.865364862922
Nuclear repulsion energy = 1424.371446377316
Numeric. integr. density = 132.000038707920
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.134583 -0.336249 0.000120 0.006555 0.000460
2 C -2.405233 -1.118826 0.237380 0.000000 0.000000 0.000000
3 C -2.674085 -3.713437 0.108152 0.000000 0.000000 0.000000
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 13708.7 date: Fri Apr 6 16:40:03 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.28620E-07
Largest S eigenvalue : 6.10844E-06
Time after variat. SCF: 13157.3
Time prior to 1st pass: 13157.3
Total DFT energy = -1015.931769715232
One electron energy = -4216.872242572670
Coulomb energy = 1904.458213894227
Exchange-Corr. energy = -127.866039251296
Nuclear repulsion energy = 1424.348298214508
Numeric. integr. density = 132.000040855965
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.114583 -0.336249 -0.000093 -0.006499 -0.000418
2 C -2.405233 -1.118826 0.237380 0.000000 0.000000 0.000000
3 C -2.674085 -3.713437 0.108152 0.000000 0.000000 0.000000
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 13844.0 date: Fri Apr 6 16:42:19 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.31554E-07
Largest S eigenvalue : 6.12225E-06
Time after variat. SCF: 13287.3
Time prior to 1st pass: 13287.3
Total DFT energy = -1015.931791147667
One electron energy = -4216.935255294804
Coulomb energy = 1904.489610251456
Exchange-Corr. energy = -127.865760517769
Nuclear repulsion energy = 1424.379614413450
Numeric. integr. density = 132.000041317965
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.326249 -0.001179 0.000429 0.002204
2 C -2.405233 -1.118826 0.237380 0.000000 0.000000 0.000000
3 C -2.674085 -3.713437 0.108152 0.000000 0.000000 0.000000
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 13978.9 date: Fri Apr 6 16:44:34 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.28162E-07
Largest S eigenvalue : 6.09851E-06
Time after variat. SCF: 13416.6
Time prior to 1st pass: 13416.6
Total DFT energy = -1015.931791597238
One electron energy = -4216.852702995820
Coulomb energy = 1904.447618128874
Exchange-Corr. energy = -127.865597682395
Nuclear repulsion energy = 1424.338890952104
Numeric. integr. density = 132.000038110589
Total iterative time = 111.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.346249 0.001189 -0.000450 -0.002164
2 C -2.405233 -1.118826 0.237380 0.000000 0.000000 0.000000
3 C -2.674085 -3.713437 0.108152 0.000000 0.000000 0.000000
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 14113.7 date: Fri Apr 6 16:46:48 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.28173E-07
Largest S eigenvalue : 6.09719E-06
Time after variat. SCF: 13546.1
Time prior to 1st pass: 13546.1
Total DFT energy = -1015.931774671784
One electron energy = -4216.987842230653
Coulomb energy = 1904.517250719210
Exchange-Corr. energy = -127.866066198773
Nuclear repulsion energy = 1424.404883038433
Numeric. integr. density = 132.000041173992
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.002309 -0.000971 0.000498
2 C -2.395233 -1.118826 0.237380 0.005540 0.000916 -0.000965
3 C -2.674085 -3.713437 0.108152 0.000000 0.000000 0.000000
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 14261.1 date: Fri Apr 6 16:49:16 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.31234E-07
Largest S eigenvalue : 6.12275E-06
Time after variat. SCF: 13686.6
Time prior to 1st pass: 13686.6
Total DFT energy = -1015.931774804256
One electron energy = -4216.802586574696
Coulomb energy = 1904.421391376725
Exchange-Corr. energy = -127.865332022058
Nuclear repulsion energy = 1424.314752415774
Numeric. integr. density = 132.000038213793
Total iterative time = 112.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.002246 0.000909 -0.000437
2 C -2.415233 -1.118826 0.237380 -0.005492 -0.000813 0.000936
3 C -2.674085 -3.713437 0.108152 0.000000 0.000000 0.000000
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 14408.4 date: Fri Apr 6 16:51:43 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.30952E-07
Largest S eigenvalue : 6.11847E-06
Time after variat. SCF: 13827.0
Time prior to 1st pass: 13827.0
Total DFT energy = -1015.931769082148
One electron energy = -4216.959791429221
Coulomb energy = 1904.499950787513
Exchange-Corr. energy = -127.865326345343
Nuclear repulsion energy = 1424.393397904903
Numeric. integr. density = 132.000042992271
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000401 -0.001520 0.000044
2 C -2.405233 -1.108826 0.237380 0.000868 0.006640 0.000376
3 C -2.674085 -3.713437 0.108152 0.000000 0.000000 0.000000
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 14555.6 date: Fri Apr 6 16:54:10 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.28346E-07
Largest S eigenvalue : 6.10096E-06
Time after variat. SCF: 13967.5
Time prior to 1st pass: 13967.5
Total DFT energy = -1015.931768730153
One electron energy = -4216.830407641752
Coulomb energy = 1904.438472457712
Exchange-Corr. energy = -127.866079523524
Nuclear repulsion energy = 1424.326245977412
Numeric. integr. density = 132.000036611813
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000383 0.001497 0.000003
2 C -2.405233 -1.128826 0.237380 -0.000854 -0.006716 -0.000404
3 C -2.674085 -3.713437 0.108152 0.000000 0.000000 0.000000
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 14702.5 date: Fri Apr 6 16:56:37 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29386E-07
Largest S eigenvalue : 6.11135E-06
Time after variat. SCF: 14107.9
Time prior to 1st pass: 14107.9
Total DFT energy = -1015.931793460489
One electron energy = -4216.891288154746
Coulomb energy = 1904.466663100939
Exchange-Corr. energy = -127.865539011634
Nuclear repulsion energy = 1424.358370604952
Numeric. integr. density = 132.000040178869
Total iterative time = 111.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000482 0.000147 -0.000715
2 C -2.405233 -1.118826 0.247380 -0.000949 0.000414 0.001788
3 C -2.674085 -3.713437 0.108152 0.000000 0.000000 0.000000
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 14849.4 date: Fri Apr 6 16:59:04 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.30670E-07
Largest S eigenvalue : 6.10983E-06
Time after variat. SCF: 14248.3
Time prior to 1st pass: 14248.3
Total DFT energy = -1015.931793169292
One electron energy = -4216.896749288697
Coulomb energy = 1904.470697851093
Exchange-Corr. energy = -127.865816844755
Nuclear repulsion energy = 1424.360075113067
Numeric. integr. density = 132.000039283314
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000477 -0.000163 0.000752
2 C -2.405233 -1.118826 0.227380 0.000967 -0.000374 -0.001808
3 C -2.674085 -3.713437 0.108152 0.000000 0.000000 0.000000
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 14996.5 date: Fri Apr 6 17:01:31 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.28163E-07
Largest S eigenvalue : 6.12485E-06
Time after variat. SCF: 14388.8
Time prior to 1st pass: 14388.8
Total DFT energy = -1015.931767713092
One electron energy = -4217.060486799606
Coulomb energy = 1904.551200150926
Exchange-Corr. energy = -127.866503469945
Nuclear repulsion energy = 1424.444022405534
Numeric. integr. density = 132.000041449070
Total iterative time = 111.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000240 -0.000261 -0.000056
2 C -2.405233 -1.118826 0.237380 -0.001230 -0.000616 0.000103
3 C -2.664085 -3.713437 0.108152 0.006974 0.000309 -0.001502
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 15152.5 date: Fri Apr 6 17:04:07 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.31256E-07
Largest S eigenvalue : 6.09516E-06
Time after variat. SCF: 14537.0
Time prior to 1st pass: 14537.0
Total DFT energy = -1015.931766994161
One electron energy = -4216.728902739907
Coulomb energy = 1904.386662180027
Exchange-Corr. energy = -127.864890074224
Nuclear repulsion energy = 1424.275363639944
Numeric. integr. density = 132.000038150281
Total iterative time = 110.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000235 0.000243 0.000097
2 C -2.405233 -1.118826 0.237380 0.001255 0.000656 -0.000126
3 C -2.684085 -3.713437 0.108152 -0.007002 -0.000415 0.001498
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 15308.1 date: Fri Apr 6 17:06:43 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.28262E-07
Largest S eigenvalue : 6.15132E-06
Time after variat. SCF: 14684.5
Time prior to 1st pass: 14684.5
Total DFT energy = -1015.931766740049
One electron energy = -4217.068868021854
Coulomb energy = 1904.557701775193
Exchange-Corr. energy = -127.866134535105
Nuclear repulsion energy = 1424.445534041716
Numeric. integr. density = 132.000041118276
Total iterative time = 111.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000713 -0.000213 0.000217
2 C -2.405233 -1.118826 0.237380 -0.000094 -0.003373 -0.000229
3 C -2.674085 -3.703437 0.108152 0.000378 0.007165 0.000294
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 15464.1 date: Fri Apr 6 17:09:19 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.31078E-07
Largest S eigenvalue : 6.06844E-06
Time after variat. SCF: 14832.9
Time prior to 1st pass: 14832.9
Total DFT energy = -1015.931766747299
One electron energy = -4216.721818410582
Coulomb energy = 1904.381058843846
Exchange-Corr. energy = -127.865269908531
Nuclear repulsion energy = 1424.274262727968
Numeric. integr. density = 132.000038493392
Total iterative time = 111.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000714 0.000195 -0.000175
2 C -2.405233 -1.118826 0.237380 0.000100 0.003279 0.000198
3 C -2.674085 -3.723437 0.108152 -0.000347 -0.007054 -0.000301
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 15619.7 date: Fri Apr 6 17:11:54 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.30609E-07
Largest S eigenvalue : 6.09662E-06
Time after variat. SCF: 14980.7
Time prior to 1st pass: 14980.7
Total DFT energy = -1015.931793785748
One electron energy = -4216.868038249552
Coulomb energy = 1904.455827034962
Exchange-Corr. energy = -127.865484746296
Nuclear repulsion energy = 1424.345902175137
Numeric. integr. density = 132.000039444038
Total iterative time = 111.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000091 0.000043 0.000122
2 C -2.405233 -1.118826 0.237380 0.000167 0.000010 -0.000641
3 C -2.674085 -3.713437 0.118152 -0.001501 0.000294 0.001698
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 15775.4 date: Fri Apr 6 17:14:30 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29444E-07
Largest S eigenvalue : 6.12545E-06
Time after variat. SCF: 15129.2
Time prior to 1st pass: 15129.2
Total DFT energy = -1015.931793767288
One electron energy = -4216.920053506208
Coulomb energy = 1904.481488437452
Exchange-Corr. energy = -127.865868762412
Nuclear repulsion energy = 1424.372640063881
Numeric. integr. density = 132.000040067404
Total iterative time = 111.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000100 -0.000058 -0.000082
2 C -2.405233 -1.118826 0.237380 -0.000152 0.000029 0.000618
3 C -2.674085 -3.713437 0.098152 0.001503 -0.000308 -0.001707
4 C -0.605817 -5.202417 -0.539138 0.000000 0.000000 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 15930.9 date: Fri Apr 6 17:17:06 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29235E-07
Largest S eigenvalue : 6.00340E-06
Time after variat. SCF: 15277.2
Time prior to 1st pass: 15277.2
Total DFT energy = -1015.931769433624
One electron energy = -4216.904648200175
Coulomb energy = 1904.473472905821
Exchange-Corr. energy = -127.865643192254
Nuclear repulsion energy = 1424.365049052984
Numeric. integr. density = 132.000042655176
Total iterative time = 111.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000694 0.000062 0.000214
2 C -2.405233 -1.118826 0.237380 0.000427 0.000708 -0.000077
3 C -2.674085 -3.713437 0.108152 -0.002532 0.000441 0.000504
4 C -0.595817 -5.202417 -0.539138 0.006646 0.000027 -0.001414
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 16092.4 date: Fri Apr 6 17:19:47 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.30136E-07
Largest S eigenvalue : 6.21654E-06
Time after variat. SCF: 15431.2
Time prior to 1st pass: 15431.2
Total DFT energy = -1015.931768897653
One electron energy = -4216.885128411229
Coulomb energy = 1904.464796859985
Exchange-Corr. energy = -127.865756714062
Nuclear repulsion energy = 1424.354319367653
Numeric. integr. density = 132.000036931306
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000697 -0.000078 -0.000172
2 C -2.405233 -1.118826 0.237380 -0.000403 -0.000675 0.000053
3 C -2.674085 -3.713437 0.108152 0.002581 -0.000488 -0.000531
4 C -0.615817 -5.202417 -0.539138 -0.006606 0.000071 0.001400
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 16254.7 date: Fri Apr 6 17:22:29 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29635E-07
Largest S eigenvalue : 5.99410E-06
Time after variat. SCF: 15585.2
Time prior to 1st pass: 15585.2
Total DFT energy = -1015.931767568740
One electron energy = -4217.036973639835
Coulomb energy = 1904.536296240497
Exchange-Corr. energy = -127.865836435618
Nuclear repulsion energy = 1424.434746266216
Numeric. integr. density = 132.000040678201
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000071 0.000028 -0.000008
2 C -2.405233 -1.118826 0.237380 0.000244 -0.000347 -0.000091
3 C -2.674085 -3.713437 0.108152 0.001103 -0.001704 -0.000364
4 C -0.605817 -5.192417 -0.539138 -0.000028 0.006938 0.000291
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 16417.2 date: Fri Apr 6 17:25:12 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29732E-07
Largest S eigenvalue : 6.23029E-06
Time after variat. SCF: 15739.9
Time prior to 1st pass: 15739.9
Total DFT energy = -1015.931767105588
One electron energy = -4216.753989146077
Coulomb energy = 1904.402608189910
Exchange-Corr. energy = -127.865567355841
Nuclear repulsion energy = 1424.285181206421
Numeric. integr. density = 132.000038969924
Total iterative time = 111.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000070 -0.000049 0.000050
2 C -2.405233 -1.118826 0.237380 -0.000218 0.000375 0.000068
3 C -2.674085 -3.713437 0.108152 -0.001076 0.001690 0.000348
4 C -0.605817 -5.212417 -0.539138 0.000012 -0.007040 -0.000300
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 16579.5 date: Fri Apr 6 17:27:54 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.28926E-07
Largest S eigenvalue : 6.17048E-06
Time after variat. SCF: 15894.2
Time prior to 1st pass: 15894.2
Total DFT energy = -1015.931792420241
One electron energy = -4216.905893647294
Coulomb energy = 1904.474459727358
Exchange-Corr. energy = -127.865707917073
Nuclear repulsion energy = 1424.365349416767
Numeric. integr. density = 132.000038978781
Total iterative time = 111.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000190 -0.000021 -0.000047
2 C -2.405233 -1.118826 0.237380 -0.000097 -0.000228 -0.000003
3 C -2.674085 -3.713437 0.108152 0.000576 -0.000176 -0.000846
4 C -0.605817 -5.202417 -0.529138 -0.001410 0.000302 0.001956
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 16741.7 date: Fri Apr 6 17:30:36 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.30949E-07
Largest S eigenvalue : 6.05874E-06
Time after variat. SCF: 16048.5
Time prior to 1st pass: 16048.5
Total DFT energy = -1015.931792563869
One electron energy = -4216.881753670568
Coulomb energy = 1904.462526892858
Exchange-Corr. energy = -127.865645534398
Nuclear repulsion energy = 1424.353079748239
Numeric. integr. density = 132.000040526594
Total iterative time = 111.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000184 0.000006 0.000088
2 C -2.405233 -1.118826 0.237380 0.000116 0.000256 -0.000021
3 C -2.674085 -3.713437 0.108152 -0.000580 0.000170 0.000846
4 C -0.605817 -5.202417 -0.549138 0.001420 -0.000291 -0.001965
5 C 1.685516 -4.055657 -1.120710 0.000000 0.000000 0.000000
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 16903.9 date: Fri Apr 6 17:33:19 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.31485E-07
Largest S eigenvalue : 6.23231E-06
Time after variat. SCF: 16203.0
Time prior to 1st pass: 16203.0
Total DFT energy = -1015.931768282693
One electron energy = -4216.765278402931
Coulomb energy = 1904.405264464449
Exchange-Corr. energy = -127.864974459089
Nuclear repulsion energy = 1424.293220114877
Numeric. integr. density = 132.000040234230
Total iterative time = 111.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000383 0.000128 -0.000044
2 C -2.405233 -1.118826 0.237380 -0.000192 -0.000207 0.000028
3 C -2.674085 -3.713437 0.108152 -0.000448 0.000224 0.000159
4 C -0.605817 -5.202417 -0.539138 -0.002749 -0.000918 0.000539
5 C 1.695516 -4.055657 -1.120710 0.006820 -0.000262 -0.001569
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 17070.7 date: Fri Apr 6 17:36:05 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.27928E-07
Largest S eigenvalue : 5.98819E-06
Time after variat. SCF: 16361.3
Time prior to 1st pass: 16361.3
Total DFT energy = -1015.931768049099
One electron energy = -4217.024395342407
Coulomb energy = 1904.532818054646
Exchange-Corr. energy = -127.866420575463
Nuclear repulsion energy = 1424.426229814126
Numeric. integr. density = 132.000039314435
Total iterative time = 111.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000384 -0.000145 0.000087
2 C -2.405233 -1.118826 0.237380 0.000214 0.000238 -0.000052
3 C -2.674085 -3.713437 0.108152 0.000451 -0.000231 -0.000168
4 C -0.605817 -5.202417 -0.539138 0.002833 0.000970 -0.000571
5 C 1.675516 -4.055657 -1.120710 -0.006831 0.000170 0.001575
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 17239.1 date: Fri Apr 6 17:38:54 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.27952E-07
Largest S eigenvalue : 6.14455E-06
Time after variat. SCF: 16521.1
Time prior to 1st pass: 16521.1
Total DFT energy = -1015.931766576170
One electron energy = -4217.093148132193
Coulomb energy = 1904.569639423255
Exchange-Corr. energy = -127.866247815852
Nuclear repulsion energy = 1424.457989948620
Numeric. integr. density = 132.000036671547
Total iterative time = 111.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000626 -0.000355 -0.000169
2 C -2.405233 -1.118826 0.237380 -0.000296 -0.000397 0.000052
3 C -2.674085 -3.713437 0.108152 -0.000079 0.000578 0.000060
4 C -0.605817 -5.202417 -0.539138 -0.000261 -0.001555 0.000001
5 C 1.685516 -4.045657 -1.120710 -0.000199 0.007138 0.000335
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 17405.9 date: Fri Apr 6 17:41:41 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.31395E-07
Largest S eigenvalue : 6.07553E-06
Time after variat. SCF: 16679.6
Time prior to 1st pass: 16679.6
Total DFT energy = -1015.931767282947
One electron energy = -4216.697189216517
Coulomb energy = 1904.368840555899
Exchange-Corr. energy = -127.865155508658
Nuclear repulsion energy = 1424.261736886328
Numeric. integr. density = 132.000042949915
Total iterative time = 111.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000622 0.000335 0.000209
2 C -2.405233 -1.118826 0.237380 0.000316 0.000425 -0.000074
3 C -2.674085 -3.713437 0.108152 0.000074 -0.000579 -0.000066
4 C -0.605817 -5.202417 -0.539138 0.000286 0.001560 -0.000015
5 C 1.685516 -4.065657 -1.120710 0.000236 -0.007005 -0.000330
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 17572.4 date: Fri Apr 6 17:44:27 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.32363E-07
Largest S eigenvalue : 6.04387E-06
Time after variat. SCF: 16837.3
Time prior to 1st pass: 16837.3
Total DFT energy = -1015.931793824760
One electron energy = -4216.953123785697
Coulomb energy = 1904.498248680039
Exchange-Corr. energy = -127.865938996040
Nuclear repulsion energy = 1424.389020276938
Numeric. integr. density = 132.000039270464
Total iterative time = 111.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000049 -0.000075 0.000097
2 C -2.405233 -1.118826 0.237380 0.000048 0.000053 -0.000029
3 C -2.674085 -3.713437 0.108152 0.000140 -0.000047 0.000026
4 C -0.605817 -5.202417 -0.539138 0.000587 0.000209 -0.000809
5 C 1.685516 -4.055657 -1.110710 -0.001567 0.000333 0.001686
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 17740.7 date: Fri Apr 6 17:47:15 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.27564E-07
Largest S eigenvalue : 6.18208E-06
Time after variat. SCF: 16997.2
Time prior to 1st pass: 16997.2
Total DFT energy = -1015.931793928598
One electron energy = -4216.835075378490
Coulomb energy = 1904.439165694733
Exchange-Corr. energy = -127.865412259453
Nuclear repulsion energy = 1424.329528014611
Numeric. integr. density = 132.000040302473
Total iterative time = 110.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000055 0.000060 -0.000055
2 C -2.405233 -1.118826 0.237380 -0.000033 -0.000022 0.000004
3 C -2.674085 -3.713437 0.108152 -0.000143 0.000037 -0.000031
4 C -0.605817 -5.202417 -0.539138 -0.000575 -0.000205 0.000804
5 C 1.685516 -4.055657 -1.130710 0.001584 -0.000326 -0.001678
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000000 0.000000
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 17907.3 date: Fri Apr 6 17:50:02 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.30775E-07
Largest S eigenvalue : 6.08608E-06
Time after variat. SCF: 17155.0
Time prior to 1st pass: 17155.1
Total DFT energy = -1015.931775760492
One electron energy = -4216.825803550214
Coulomb energy = 1904.432583849452
Exchange-Corr. energy = -127.865242413877
Nuclear repulsion energy = 1424.326686354146
Numeric. integr. density = 132.000040971863
Total iterative time = 111.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.002047 0.001039 0.000594
2 C -2.405233 -1.118826 0.237380 -0.000590 -0.000167 0.000143
3 C -2.674085 -3.713437 0.108152 -0.000124 0.000256 0.000058
4 C -0.605817 -5.202417 -0.539138 0.000238 -0.000350 -0.000092
5 C 1.685516 -4.055657 -1.120710 -0.001160 -0.000310 0.000124
6 C 1.871438 -1.447587 -1.061030 0.005336 -0.000476 -0.001118
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 18078.9 date: Fri Apr 6 17:52:54 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.28639E-07
Largest S eigenvalue : 6.13348E-06
Time after variat. SCF: 17318.4
Time prior to 1st pass: 17318.4
Total DFT energy = -1015.931775470714
One electron energy = -4216.964660643559
Coulomb energy = 1904.506125772810
Exchange-Corr. energy = -127.866149070338
Nuclear repulsion energy = 1424.392908470373
Numeric. integr. density = 132.000038434268
Total iterative time = 111.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.002090 -0.001100 -0.000571
2 C -2.405233 -1.118826 0.237380 0.000614 0.000196 -0.000169
3 C -2.674085 -3.713437 0.108152 0.000122 -0.000261 -0.000064
4 C -0.605817 -5.202417 -0.539138 -0.000230 0.000356 0.000082
5 C 1.685516 -4.055657 -1.120710 0.001177 0.000313 -0.000120
6 C 1.851438 -1.447587 -1.061030 -0.005342 0.000559 0.001096
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 18250.2 date: Fri Apr 6 17:55:45 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29720E-07
Largest S eigenvalue : 6.11171E-06
Time after variat. SCF: 17480.9
Time prior to 1st pass: 17480.9
Total DFT energy = -1015.931767710447
One electron energy = -4216.974301005297
Coulomb energy = 1904.507715627170
Exchange-Corr. energy = -127.865472397069
Nuclear repulsion energy = 1424.400290064749
Numeric. integr. density = 132.000038732487
Total iterative time = 111.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000487 -0.001759 -0.000247
2 C -2.405233 -1.118826 0.237380 0.000383 0.000550 -0.000070
3 C -2.674085 -3.713437 0.108152 0.000181 -0.000490 -0.000089
4 C -0.605817 -5.202417 -0.539138 -0.000817 -0.000200 0.000253
5 C 1.685516 -4.055657 -1.120710 0.000280 -0.003277 -0.000205
6 C 1.861438 -1.437587 -1.061030 -0.000539 0.006865 0.000184
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 18422.6 date: Fri Apr 6 17:58:37 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29570E-07
Largest S eigenvalue : 6.10785E-06
Time after variat. SCF: 17644.6
Time prior to 1st pass: 17644.6
Total DFT energy = -1015.931767762767
One electron energy = -4216.816092791471
Coulomb energy = 1904.430908360142
Exchange-Corr. energy = -127.865935478129
Nuclear repulsion energy = 1424.319352146691
Numeric. integr. density = 132.000040886450
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000454 0.001724 0.000277
2 C -2.405233 -1.118826 0.237380 -0.000363 -0.000522 0.000047
3 C -2.674085 -3.713437 0.108152 -0.000186 0.000489 0.000083
4 C -0.605817 -5.202417 -0.539138 0.000834 0.000208 -0.000265
5 C 1.685516 -4.055657 -1.120710 -0.000252 0.003413 0.000212
6 C 1.861438 -1.457587 -1.061030 0.000488 -0.006956 -0.000205
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 18594.0 date: Fri Apr 6 18:01:29 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.26695E-07
Largest S eigenvalue : 6.11433E-06
Time after variat. SCF: 17808.3
Time prior to 1st pass: 17808.3
Total DFT energy = -1015.931792932473
One electron energy = -4216.941817441743
Coulomb energy = 1904.493372184710
Exchange-Corr. energy = -127.865837975620
Nuclear repulsion energy = 1424.382490300180
Numeric. integr. density = 132.000039397831
Total iterative time = 112.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000543 -0.000363 -0.000779
2 C -2.405233 -1.118826 0.237380 0.000192 0.000065 -0.000006
3 C -2.674085 -3.713437 0.108152 0.000042 -0.000091 -0.000026
4 C -0.605817 -5.202417 -0.539138 -0.000081 0.000090 0.000021
5 C 1.685516 -4.055657 -1.120710 0.000149 -0.000035 -0.000609
6 C 1.861438 -1.447587 -1.051030 -0.001122 0.000208 0.001877
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 18765.7 date: Fri Apr 6 18:04:20 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.33048E-07
Largest S eigenvalue : 6.10571E-06
Time after variat. SCF: 17972.2
Time prior to 1st pass: 17972.2
Total DFT energy = -1015.931792767410
One electron energy = -4216.846339130848
Coulomb energy = 1904.444069915122
Exchange-Corr. energy = -127.865521269808
Nuclear repulsion energy = 1424.335997718123
Numeric. integr. density = 132.000040083819
Total iterative time = 112.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000534 0.000345 0.000824
2 C -2.405233 -1.118826 0.237380 -0.000174 -0.000036 -0.000018
3 C -2.674085 -3.713437 0.108152 -0.000047 0.000085 0.000021
4 C -0.605817 -5.202417 -0.539138 0.000093 -0.000086 -0.000031
5 C 1.685516 -4.055657 -1.120710 -0.000130 0.000039 0.000612
6 C 1.861438 -1.447587 -1.071030 0.001109 -0.000187 -0.001906
7 H -4.473432 -4.574200 0.525351 0.000000 0.000000 0.000000
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 18937.4 date: Fri Apr 6 18:07:12 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29730E-07
Largest S eigenvalue : 6.10963E-06
Time after variat. SCF: 18135.9
Time prior to 1st pass: 18135.9
Total DFT energy = -1015.931787394234
One electron energy = -4216.942870964802
Coulomb energy = 1904.492915786821
Exchange-Corr. energy = -127.867377013218
Nuclear repulsion energy = 1424.385544796966
Numeric. integr. density = 132.000040334837
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000024 -0.000002 0.000028
2 C -2.405233 -1.118826 0.237380 0.000038 -0.000016 -0.000009
3 C -2.674085 -3.713437 0.108152 -0.002852 -0.001119 0.000593
4 C -0.605817 -5.202417 -0.539138 -0.000151 -0.000105 0.000047
5 C 1.685516 -4.055657 -1.120710 -0.000012 0.000034 0.000021
6 C 1.861438 -1.447587 -1.061030 -0.000006 0.000021 -0.000015
7 H -4.463432 -4.574200 0.525351 0.002999 0.001193 -0.000663
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 19111.4 date: Fri Apr 6 18:10:06 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29618E-07
Largest S eigenvalue : 6.10984E-06
Time after variat. SCF: 18301.7
Time prior to 1st pass: 18301.7
Total DFT energy = -1015.931787489782
One electron energy = -4216.846949541825
Coulomb energy = 1904.445361968872
Exchange-Corr. energy = -127.864007879215
Nuclear repulsion energy = 1424.333807962386
Numeric. integr. density = 132.000039233005
Total iterative time = 112.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000020 -0.000014 0.000013
2 C -2.405233 -1.118826 0.237380 -0.000016 0.000046 -0.000015
3 C -2.674085 -3.713437 0.108152 0.002778 0.001072 -0.000577
4 C -0.605817 -5.202417 -0.539138 0.000160 0.000109 -0.000055
5 C 1.685516 -4.055657 -1.120710 0.000031 -0.000022 -0.000017
6 C 1.861438 -1.447587 -1.061030 -0.000010 -0.000010 -0.000011
7 H -4.483432 -4.574200 0.525351 -0.002937 -0.001159 0.000629
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 19284.0 date: Fri Apr 6 18:12:59 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29811E-07
Largest S eigenvalue : 6.11090E-06
Time after variat. SCF: 18466.3
Time prior to 1st pass: 18466.3
Total DFT energy = -1015.931795563761
One electron energy = -4216.930267930588
Coulomb energy = 1904.485737519242
Exchange-Corr. energy = -127.866707499736
Nuclear repulsion energy = 1424.379442347320
Numeric. integr. density = 132.000040334037
Total iterative time = 47.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000063 -0.000098 -0.000003
2 C -2.405233 -1.118826 0.237380 -0.000170 0.000001 0.000059
3 C -2.674085 -3.713437 0.108152 -0.001120 -0.001087 0.000238
4 C -0.605817 -5.202417 -0.539138 0.000174 0.000124 -0.000059
5 C 1.685516 -4.055657 -1.120710 0.000024 0.000031 -0.000004
6 C 1.861438 -1.447587 -1.061030 -0.000031 0.000014 -0.000003
7 H -4.473432 -4.564200 0.525351 0.001188 0.001109 -0.000250
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 19390.9 date: Fri Apr 6 18:14:46 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29538E-07
Largest S eigenvalue : 6.10856E-06
Time after variat. SCF: 18565.7
Time prior to 1st pass: 18565.7
Total DFT energy = -1015.931794329892
One electron energy = -4216.859536960344
Coulomb energy = 1904.452628099228
Exchange-Corr. energy = -127.864684406382
Nuclear repulsion energy = 1424.339798937606
Numeric. integr. density = 132.000039211017
Total iterative time = 68.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000026 0.000031 0.000035
2 C -2.405233 -1.118826 0.237380 0.000285 0.000051 -0.000075
3 C -2.674085 -3.713437 0.108152 0.001063 0.001117 -0.000231
4 C -0.605817 -5.202417 -0.539138 -0.000193 -0.000087 0.000047
5 C 1.685516 -4.055657 -1.120710 -0.000019 0.000019 0.000014
6 C 1.861438 -1.447587 -1.061030 -0.000022 0.000039 -0.000010
7 H -4.473432 -4.584200 0.525351 -0.001136 -0.001098 0.000226
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 19522.1 date: Fri Apr 6 18:16:57 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29654E-07
Largest S eigenvalue : 6.10911E-06
Time after variat. SCF: 18689.1
Time prior to 1st pass: 18689.1
Total DFT energy = -1015.931798404057
One electron energy = -4216.887233336247
Coulomb energy = 1904.466570409920
Exchange-Corr. energy = -127.865173942872
Nuclear repulsion energy = 1424.354038465141
Numeric. integr. density = 132.000039881026
Total iterative time = 68.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000005 -0.000017 0.000065
2 C -2.405233 -1.118826 0.237380 0.000014 -0.000034 0.000036
3 C -2.674085 -3.713437 0.108152 0.000577 0.000245 -0.000515
4 C -0.605817 -5.202417 -0.539138 0.000053 0.000063 0.000053
5 C 1.685516 -4.055657 -1.120710 0.000025 -0.000014 0.000045
6 C 1.861438 -1.447587 -1.061030 -0.000015 0.000023 -0.000015
7 H -4.473432 -4.574200 0.535351 -0.000631 -0.000239 0.000397
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 19650.7 date: Fri Apr 6 18:19:05 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29704E-07
Largest S eigenvalue : 6.11042E-06
Time after variat. SCF: 18810.2
Time prior to 1st pass: 18810.2
Total DFT energy = -1015.931798297259
One electron energy = -4216.909031732710
Coulomb energy = 1904.478175174495
Exchange-Corr. energy = -127.866034276393
Nuclear repulsion energy = 1424.365092537349
Numeric. integr. density = 132.000039651829
Total iterative time = 68.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000022 -0.000002 -0.000022
2 C -2.405233 -1.118826 0.237380 0.000020 0.000052 -0.000058
3 C -2.674085 -3.713437 0.108152 -0.000574 -0.000227 0.000501
4 C -0.605817 -5.202417 -0.539138 -0.000063 -0.000053 -0.000057
5 C 1.685516 -4.055657 -1.120710 -0.000002 0.000015 -0.000043
6 C 1.861438 -1.447587 -1.061030 -0.000017 0.000020 -0.000007
7 H -4.473432 -4.574200 0.515351 0.000621 0.000227 -0.000402
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 19779.1 date: Fri Apr 6 18:21:14 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29631E-07
Largest S eigenvalue : 6.10628E-06
Time after variat. SCF: 18931.0
Time prior to 1st pass: 18931.0
Total DFT energy = -1015.931789855356
One electron energy = -4216.853549175823
Coulomb energy = 1904.448349015186
Exchange-Corr. energy = -127.864152576518
Nuclear repulsion energy = 1424.337562881799
Numeric. integr. density = 132.000040240241
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000019 -0.000025 0.000028
2 C -2.405233 -1.118826 0.237380 0.000010 -0.000001 -0.000015
3 C -2.674085 -3.713437 0.108152 -0.000034 -0.000033 0.000017
4 C -0.605817 -5.202417 -0.539138 -0.000148 0.000163 0.000061
5 C 1.685516 -4.055657 -1.120710 -0.002361 0.001217 0.000626
6 C 1.861438 -1.447587 -1.061030 0.000053 0.000009 -0.000018
7 H -4.473432 -4.574200 0.525351 -0.000008 0.000003 -0.000005
8 H 3.344902 -5.149928 -1.622861 0.002490 -0.001294 -0.000693
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 19951.4 date: Fri Apr 6 18:24:06 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29719E-07
Largest S eigenvalue : 6.11322E-06
Time after variat. SCF: 19095.4
Time prior to 1st pass: 19095.4
Total DFT energy = -1015.931789550342
One electron energy = -4216.936236823334
Coulomb energy = 1904.489920029404
Exchange-Corr. energy = -127.867233336213
Nuclear repulsion energy = 1424.381760579802
Numeric. integr. density = 132.000039311530
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000015 0.000009 0.000012
2 C -2.405233 -1.118826 0.237380 0.000009 0.000030 -0.000009
3 C -2.674085 -3.713437 0.108152 0.000029 0.000028 -0.000023
4 C -0.605817 -5.202417 -0.539138 0.000159 -0.000161 -0.000071
5 C 1.685516 -4.055657 -1.120710 0.002427 -0.001249 -0.000642
6 C 1.861438 -1.447587 -1.061030 -0.000069 0.000003 -0.000007
7 H -4.473432 -4.574200 0.525351 0.000002 -0.000013 -0.000006
8 H 3.324902 -5.149928 -1.622861 -0.002542 0.001341 0.000705
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 20123.7 date: Fri Apr 6 18:26:58 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29943E-07
Largest S eigenvalue : 6.10491E-06
Time after variat. SCF: 19260.1
Time prior to 1st pass: 19260.1
Total DFT energy = -1015.931792304041
One electron energy = -4216.944209554247
Coulomb energy = 1904.496455482714
Exchange-Corr. energy = -127.866771442802
Nuclear repulsion energy = 1424.382733210294
Numeric. integr. density = 132.000039417132
Total iterative time = 68.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000037 -0.000044 0.000026
2 C -2.405233 -1.118826 0.237380 0.000007 -0.000007 -0.000011
3 C -2.674085 -3.713437 0.108152 -0.000035 0.000002 0.000004
4 C -0.605817 -5.202417 -0.539138 -0.000158 0.000066 0.000045
5 C 1.685516 -4.055657 -1.120710 0.001215 -0.001420 -0.000368
6 C 1.861438 -1.447587 -1.061030 0.000246 -0.000056 -0.000093
7 H -4.473432 -4.574200 0.525351 -0.000002 0.000004 -0.000005
8 H 3.334902 -5.139928 -1.622861 -0.001292 0.001438 0.000390
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 20254.9 date: Fri Apr 6 18:29:10 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29403E-07
Largest S eigenvalue : 6.11456E-06
Time after variat. SCF: 19384.0
Time prior to 1st pass: 19384.0
Total DFT energy = -1015.931795041540
One electron energy = -4216.850507434694
Coulomb energy = 1904.446810071328
Exchange-Corr. energy = -127.864628499453
Nuclear repulsion energy = 1424.336530821278
Numeric. integr. density = 132.000040177778
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000031 0.000025 0.000013
2 C -2.405233 -1.118826 0.237380 0.000017 0.000020 -0.000013
3 C -2.674085 -3.713437 0.108152 0.000029 0.000005 -0.000009
4 C -0.605817 -5.202417 -0.539138 0.000119 -0.000107 -0.000037
5 C 1.685516 -4.055657 -1.120710 -0.001187 0.001412 0.000369
6 C 1.861438 -1.447587 -1.061030 -0.000265 0.000143 0.000068
7 H -4.473432 -4.574200 0.525351 0.000002 -0.000010 -0.000008
8 H 3.334902 -5.159928 -1.622861 0.001305 -0.001454 -0.000407
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 20427.4 date: Fri Apr 6 18:32:02 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29499E-07
Largest S eigenvalue : 6.11600E-06
Time after variat. SCF: 19548.3
Time prior to 1st pass: 19548.3
Total DFT energy = -1015.931798130949
One electron energy = -4216.914140019266
Coulomb energy = 1904.480723254835
Exchange-Corr. energy = -127.866132985526
Nuclear repulsion energy = 1424.367751619007
Numeric. integr. density = 132.000039637397
Total iterative time = 68.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000002 -0.000009 0.000066
2 C -2.405233 -1.118826 0.237380 0.000016 0.000009 -0.000014
3 C -2.674085 -3.713437 0.108152 0.000013 0.000017 0.000043
4 C -0.605817 -5.202417 -0.539138 0.000026 -0.000066 0.000044
5 C 1.685516 -4.055657 -1.120710 0.000633 -0.000380 -0.000529
6 C 1.861438 -1.447587 -1.061030 0.000013 0.000048 0.000026
7 H -4.473432 -4.574200 0.525351 0.000000 -0.000006 -0.000013
8 H 3.334902 -5.149928 -1.612861 -0.000675 0.000391 0.000425
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 20556.3 date: Fri Apr 6 18:34:11 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29858E-07
Largest S eigenvalue : 6.10372E-06
Time after variat. SCF: 19669.7
Time prior to 1st pass: 19669.7
Total DFT energy = -1015.931798045470
One electron energy = -4216.882244687445
Coulomb energy = 1904.464133598066
Exchange-Corr. energy = -127.865072888807
Nuclear repulsion energy = 1424.351385932715
Numeric. integr. density = 132.000039908671
Total iterative time = 68.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000015 -0.000009 -0.000023
2 C -2.405233 -1.118826 0.237380 0.000019 0.000010 -0.000008
3 C -2.674085 -3.713437 0.108152 -0.000019 -0.000004 -0.000049
4 C -0.605817 -5.202417 -0.539138 -0.000034 0.000077 -0.000047
5 C 1.685516 -4.055657 -1.120710 -0.000615 0.000386 0.000539
6 C 1.861438 -1.447587 -1.061030 -0.000045 -0.000006 -0.000048
7 H -4.473432 -4.574200 0.525351 -0.000002 -0.000002 0.000001
8 H 3.334902 -5.149928 -1.632861 0.000681 -0.000395 -0.000445
9 N 0.181846 2.774285 -0.202992 0.000000 0.000000 0.000000
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 20685.2 date: Fri Apr 6 18:36:20 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29721E-07
Largest S eigenvalue : 6.11059E-06
Time after variat. SCF: 19791.0
Time prior to 1st pass: 19791.0
Total DFT energy = -1015.931793375051
One electron energy = -4216.882009334358
Coulomb energy = 1904.461999028377
Exchange-Corr. energy = -127.865452101166
Nuclear repulsion energy = 1424.353669032096
Numeric. integr. density = 132.000038560313
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000620 -0.000109 -0.000106
2 C -2.405233 -1.118826 0.237380 0.000049 -0.000270 -0.000031
3 C -2.674085 -3.713437 0.108152 -0.000052 -0.000003 0.000027
4 C -0.605817 -5.202417 -0.539138 -0.000001 0.000002 -0.000006
5 C 1.685516 -4.055657 -1.120710 -0.000005 0.000019 0.000032
6 C 1.861438 -1.447587 -1.061030 0.000095 0.000182 -0.000020
7 H -4.473432 -4.574200 0.525351 -0.000002 -0.000018 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000001 0.000009 -0.000004
9 N 0.191846 2.774285 -0.202992 0.001744 -0.000144 0.001407
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 20861.2 date: Fri Apr 6 18:39:16 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29634E-07
Largest S eigenvalue : 6.10896E-06
Time after variat. SCF: 19959.0
Time prior to 1st pass: 19959.0
Total DFT energy = -1015.931793696026
One electron energy = -4216.905810460128
Coulomb energy = 1904.474947187417
Exchange-Corr. energy = -127.865919543506
Nuclear repulsion energy = 1424.364989120191
Numeric. integr. density = 132.000040793893
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000621 0.000089 0.000148
2 C -2.405233 -1.118826 0.237380 -0.000031 0.000301 0.000007
3 C -2.674085 -3.713437 0.108152 0.000047 -0.000002 -0.000033
4 C -0.605817 -5.202417 -0.539138 0.000013 0.000001 -0.000004
5 C 1.685516 -4.055657 -1.120710 0.000025 -0.000006 -0.000028
6 C 1.861438 -1.447587 -1.061030 -0.000110 -0.000174 -0.000005
7 H -4.473432 -4.574200 0.525351 -0.000005 0.000009 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000006 -0.000005 -0.000005
9 N 0.171846 2.774285 -0.202992 -0.001746 0.000170 -0.001410
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 21037.0 date: Fri Apr 6 18:42:12 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29871E-07
Largest S eigenvalue : 6.10681E-06
Time after variat. SCF: 20126.7
Time prior to 1st pass: 20126.7
Total DFT energy = -1015.931768858513
One electron energy = -4216.759450272568
Coulomb energy = 1904.397859783815
Exchange-Corr. energy = -127.865598473243
Nuclear repulsion energy = 1424.295420103483
Numeric. integr. density = 132.000037604834
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000218 -0.002390 0.000040
2 C -2.405233 -1.118826 0.237380 -0.000133 -0.000312 0.000020
3 C -2.674085 -3.713437 0.108152 -0.000071 0.000040 0.000012
4 C -0.605817 -5.202417 -0.539138 0.000007 -0.000001 -0.000006
5 C 1.685516 -4.055657 -1.120710 0.000080 0.000025 -0.000027
6 C 1.861438 -1.447587 -1.061030 0.000058 -0.000397 -0.000055
7 H -4.473432 -4.574200 0.525351 -0.000003 -0.000018 -0.000007
8 H 3.334902 -5.149928 -1.622861 -0.000004 -0.000015 -0.000006
9 N 0.181846 2.784285 -0.202992 -0.000168 0.006672 -0.000567
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 21214.8 date: Fri Apr 6 18:45:10 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29476E-07
Largest S eigenvalue : 6.11265E-06
Time after variat. SCF: 20296.3
Time prior to 1st pass: 20296.3
Total DFT energy = -1015.931768732959
One electron energy = -4217.030637288975
Coulomb energy = 1904.540459124116
Exchange-Corr. energy = -127.865809149040
Nuclear repulsion energy = 1424.424218580941
Numeric. integr. density = 132.000041885046
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000234 0.002465 0.000004
2 C -2.405233 -1.118826 0.237380 0.000157 0.000348 -0.000045
3 C -2.674085 -3.713437 0.108152 0.000067 -0.000044 -0.000018
4 C -0.605817 -5.202417 -0.539138 0.000004 0.000005 -0.000003
5 C 1.685516 -4.055657 -1.120710 -0.000060 -0.000012 0.000032
6 C 1.861438 -1.447587 -1.061030 -0.000077 0.000416 0.000031
7 H -4.473432 -4.574200 0.525351 -0.000006 0.000008 -0.000003
8 H 3.334902 -5.149928 -1.622861 -0.000001 0.000018 -0.000004
9 N 0.181846 2.764285 -0.202992 0.000139 -0.006726 0.000553
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 21390.4 date: Fri Apr 6 18:48:05 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29841E-07
Largest S eigenvalue : 6.10891E-06
Time after variat. SCF: 20464.0
Time prior to 1st pass: 20464.0
Total DFT energy = -1015.931779509059
One electron energy = -4216.999646355118
Coulomb energy = 1904.519112138009
Exchange-Corr. energy = -127.866579640004
Nuclear repulsion energy = 1424.415334348055
Numeric. integr. density = 132.000040486023
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000145 0.000053 -0.000796
2 C -2.405233 -1.118826 0.237380 -0.000011 0.000031 0.000027
3 C -2.674085 -3.713437 0.108152 0.000002 0.000000 0.000053
4 C -0.605817 -5.202417 -0.539138 0.000013 0.000013 -0.000018
5 C 1.685516 -4.055657 -1.120710 0.000053 -0.000005 0.000049
6 C 1.861438 -1.447587 -1.061030 -0.000037 -0.000100 0.000033
7 H -4.473432 -4.574200 0.525351 -0.000005 -0.000008 0.000000
8 H 3.334902 -5.149928 -1.622861 -0.000004 -0.000006 0.000000
9 N 0.181846 2.774285 -0.192992 0.001407 -0.000532 0.004586
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 21566.1 date: Fri Apr 6 18:51:01 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29506E-07
Largest S eigenvalue : 6.11052E-06
Time after variat. SCF: 20631.7
Time prior to 1st pass: 20631.8
Total DFT energy = -1015.931779619995
One electron energy = -4216.790496963702
Coulomb energy = 1904.419440181518
Exchange-Corr. energy = -127.864816706658
Nuclear repulsion energy = 1424.304093868848
Numeric. integr. density = 132.000039011755
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000145 -0.000080 0.000836
2 C -2.405233 -1.118826 0.237380 0.000029 -0.000002 -0.000050
3 C -2.674085 -3.713437 0.108152 -0.000006 -0.000004 -0.000058
4 C -0.605817 -5.202417 -0.539138 -0.000003 -0.000009 0.000008
5 C 1.685516 -4.055657 -1.120710 -0.000033 0.000014 -0.000045
6 C 1.861438 -1.447587 -1.061030 0.000020 0.000110 -0.000059
7 H -4.473432 -4.574200 0.525351 -0.000001 -0.000001 -0.000011
8 H 3.334902 -5.149928 -1.622861 -0.000002 0.000010 -0.000009
9 N 0.181846 2.774285 -0.212992 -0.001401 0.000618 -0.004533
10 C -0.743164 4.521807 -2.123090 0.000000 0.000000 0.000000
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 21742.0 date: Fri Apr 6 18:53:57 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29570E-07
Largest S eigenvalue : 6.10654E-06
Time after variat. SCF: 20799.7
Time prior to 1st pass: 20799.7
Total DFT energy = -1015.931774089581
One electron energy = -4216.965366406523
Coulomb energy = 1904.502769813178
Exchange-Corr. energy = -127.865808941587
Nuclear repulsion energy = 1424.396631445350
Numeric. integr. density = 132.000038446597
Total iterative time = 112.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000039 -0.000018 0.000112
2 C -2.405233 -1.118826 0.237380 0.000010 -0.000013 -0.000020
3 C -2.674085 -3.713437 0.108152 -0.000010 -0.000008 -0.000010
4 C -0.605817 -5.202417 -0.539138 0.000010 0.000009 -0.000004
5 C 1.685516 -4.055657 -1.120710 0.000005 0.000000 0.000007
6 C 1.861438 -1.447587 -1.061030 -0.000009 0.000018 -0.000006
7 H -4.473432 -4.574200 0.525351 -0.000003 -0.000007 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000004 0.000002 -0.000004
9 N 0.181846 2.774285 -0.202992 -0.000682 0.000275 -0.000481
10 C -0.733164 4.521807 -2.123090 0.005580 0.000373 -0.000227
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 21920.7 date: Fri Apr 6 18:56:55 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29779E-07
Largest S eigenvalue : 6.11294E-06
Time after variat. SCF: 20970.2
Time prior to 1st pass: 20970.2
Total DFT energy = -1015.931774445774
One electron energy = -4216.822944792368
Coulomb energy = 1904.434303691385
Exchange-Corr. energy = -127.865571429057
Nuclear repulsion energy = 1424.322438084266
Numeric. integr. density = 132.000041042866
Total iterative time = 112.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000045 0.000003 -0.000071
2 C -2.405233 -1.118826 0.237380 0.000006 0.000043 -0.000005
3 C -2.674085 -3.713437 0.108152 0.000006 -0.000001 0.000004
4 C -0.605817 -5.202417 -0.539138 0.000004 -0.000006 -0.000006
5 C 1.685516 -4.055657 -1.120710 0.000014 0.000013 -0.000002
6 C 1.861438 -1.447587 -1.061030 -0.000003 -0.000014 -0.000021
7 H -4.473432 -4.574200 0.525351 -0.000005 -0.000003 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000004 0.000002 -0.000004
9 N 0.181846 2.774285 -0.202992 0.000673 -0.000266 0.000468
10 C -0.753164 4.521807 -2.123090 -0.005619 -0.000284 0.000261
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 22098.6 date: Fri Apr 6 18:59:53 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29727E-07
Largest S eigenvalue : 6.11157E-06
Time after variat. SCF: 21140.2
Time prior to 1st pass: 21140.2
Total DFT energy = -1015.931774575954
One electron energy = -4216.688676856644
Coulomb energy = 1904.368595702490
Exchange-Corr. energy = -127.865577562858
Nuclear repulsion energy = 1424.253884141058
Numeric. integr. density = 132.000040396819
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000085 -0.000210 0.000189
2 C -2.405233 -1.118826 0.237380 0.000019 0.000029 -0.000018
3 C -2.674085 -3.713437 0.108152 0.000002 -0.000003 -0.000011
4 C -0.605817 -5.202417 -0.539138 0.000008 0.000002 -0.000005
5 C 1.685516 -4.055657 -1.120710 0.000004 0.000002 -0.000003
6 C 1.861438 -1.447587 -1.061030 -0.000017 0.000012 0.000000
7 H -4.473432 -4.574200 0.525351 -0.000005 -0.000005 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000003 0.000002 -0.000006
9 N 0.181846 2.774285 -0.202992 0.000240 -0.001502 0.000506
10 C -0.743164 4.531807 -2.123090 0.000349 0.005544 0.000739
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 22276.2 date: Fri Apr 6 19:02:51 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29624E-07
Largest S eigenvalue : 6.10790E-06
Time after variat. SCF: 21309.9
Time prior to 1st pass: 21309.9
Total DFT energy = -1015.931774528335
One electron energy = -4217.100467619682
Coulomb energy = 1904.569070896864
Exchange-Corr. energy = -127.865804162746
Nuclear repulsion energy = 1424.465426357229
Numeric. integr. density = 132.000039068594
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000081 0.000197 -0.000150
2 C -2.405233 -1.118826 0.237380 -0.000001 0.000001 -0.000006
3 C -2.674085 -3.713437 0.108152 -0.000006 -0.000003 0.000005
4 C -0.605817 -5.202417 -0.539138 0.000004 0.000002 -0.000005
5 C 1.685516 -4.055657 -1.120710 0.000015 0.000010 0.000008
6 C 1.861438 -1.447587 -1.061030 0.000003 -0.000004 -0.000026
7 H -4.473432 -4.574200 0.525351 -0.000002 -0.000005 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000004 0.000003 -0.000003
9 N 0.181846 2.774285 -0.202992 -0.000259 0.001535 -0.000534
10 C -0.743164 4.511807 -2.123090 -0.000311 -0.005546 -0.000748
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 22453.7 date: Fri Apr 6 19:05:48 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29662E-07
Largest S eigenvalue : 6.10806E-06
Time after variat. SCF: 21479.5
Time prior to 1st pass: 21479.5
Total DFT energy = -1015.931776090796
One electron energy = -4217.092643334152
Coulomb energy = 1904.565469056923
Exchange-Corr. energy = -127.865857091092
Nuclear repulsion energy = 1424.461255277525
Numeric. integr. density = 132.000040260998
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000063 0.000064 0.000070
2 C -2.405233 -1.118826 0.237380 0.000002 0.000004 -0.000009
3 C -2.674085 -3.713437 0.108152 -0.000003 -0.000013 -0.000004
4 C -0.605817 -5.202417 -0.539138 0.000004 0.000011 -0.000003
5 C 1.685516 -4.055657 -1.120710 0.000014 0.000000 -0.000004
6 C 1.861438 -1.447587 -1.061030 -0.000007 -0.000032 -0.000027
7 H -4.473432 -4.574200 0.525351 -0.000003 -0.000006 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000004 0.000000 -0.000004
9 N 0.181846 2.774285 -0.202992 -0.000367 0.000440 -0.001241
10 C -0.743164 4.521807 -2.113090 -0.000247 0.000700 0.005245
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 22631.8 date: Fri Apr 6 19:08:47 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29686E-07
Largest S eigenvalue : 6.11144E-06
Time after variat. SCF: 21649.1
Time prior to 1st pass: 21649.1
Total DFT energy = -1015.931775864954
One electron energy = -4216.696938880487
Coulomb energy = 1904.372593763080
Exchange-Corr. energy = -127.865520481616
Nuclear repulsion energy = 1424.258089734070
Numeric. integr. density = 132.000039288565
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000058 -0.000081 -0.000030
2 C -2.405233 -1.118826 0.237380 0.000016 0.000026 -0.000015
3 C -2.674085 -3.713437 0.108152 -0.000001 0.000008 -0.000002
4 C -0.605817 -5.202417 -0.539138 0.000007 -0.000007 -0.000007
5 C 1.685516 -4.055657 -1.120710 0.000006 0.000013 0.000008
6 C 1.861438 -1.447587 -1.061030 -0.000008 0.000040 0.000001
7 H -4.473432 -4.574200 0.525351 -0.000005 -0.000004 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000003 0.000005 -0.000005
9 N 0.181846 2.774285 -0.202992 0.000346 -0.000403 0.001209
10 C -0.743164 4.521807 -2.133090 0.000243 -0.000788 -0.005277
11 N 0.866657 3.761715 2.122589 0.000000 0.000000 0.000000
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 22809.6 date: Fri Apr 6 19:11:44 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29836E-07
Largest S eigenvalue : 6.11180E-06
Time after variat. SCF: 21819.0
Time prior to 1st pass: 21819.0
Total DFT energy = -1015.931787049352
One electron energy = -4216.837422612315
Coulomb energy = 1904.441743910551
Exchange-Corr. energy = -127.865969350594
Nuclear repulsion energy = 1424.329861003005
Numeric. integr. density = 132.000037506531
Total iterative time = 112.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000108 -0.000161 0.000038
2 C -2.405233 -1.118826 0.237380 0.000009 0.000015 -0.000024
3 C -2.674085 -3.713437 0.108152 0.000001 -0.000001 0.000007
4 C -0.605817 -5.202417 -0.539138 0.000003 -0.000005 -0.000003
5 C 1.685516 -4.055657 -1.120710 -0.000008 0.000021 -0.000004
6 C 1.861438 -1.447587 -1.061030 0.000010 0.000060 -0.000021
7 H -4.473432 -4.574200 0.525351 -0.000003 -0.000005 -0.000003
8 H 3.334902 -5.149928 -1.622861 -0.000002 0.000007 -0.000005
9 N 0.181846 2.774285 -0.202992 -0.000619 0.000088 -0.000238
10 C -0.743164 4.521807 -2.123090 -0.000074 -0.000008 -0.000156
11 N 0.876657 3.761715 2.122589 0.002985 -0.000645 0.001321
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 22989.1 date: Fri Apr 6 19:14:44 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29516E-07
Largest S eigenvalue : 6.10773E-06
Time after variat. SCF: 21990.7
Time prior to 1st pass: 21990.8
Total DFT energy = -1015.931787527023
One electron energy = -4216.949534193671
Coulomb energy = 1904.494799863811
Exchange-Corr. energy = -127.865384072785
Nuclear repulsion energy = 1424.388330875622
Numeric. integr. density = 132.000041995320
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000113 0.000144 0.000005
2 C -2.405233 -1.118826 0.237380 0.000012 0.000016 0.000000
3 C -2.674085 -3.713437 0.108152 -0.000005 -0.000003 -0.000013
4 C -0.605817 -5.202417 -0.539138 0.000009 0.000009 -0.000008
5 C 1.685516 -4.055657 -1.120710 0.000028 -0.000008 0.000008
6 C 1.861438 -1.447587 -1.061030 -0.000027 -0.000050 -0.000004
7 H -4.473432 -4.574200 0.525351 -0.000004 -0.000005 -0.000008
8 H 3.334902 -5.149928 -1.622861 -0.000005 -0.000003 -0.000004
9 N 0.181846 2.774285 -0.202992 0.000613 -0.000068 0.000241
10 C -0.743164 4.521807 -2.123090 0.000071 0.000004 0.000162
11 N 0.856657 3.761715 2.122589 -0.002998 0.000548 -0.001336
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 23168.3 date: Fri Apr 6 19:17:43 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29704E-07
Largest S eigenvalue : 6.11233E-06
Time after variat. SCF: 22161.6
Time prior to 1st pass: 22161.6
Total DFT energy = -1015.931755911097
One electron energy = -4216.762770961690
Coulomb energy = 1904.408055831390
Exchange-Corr. energy = -127.866157346280
Nuclear repulsion energy = 1424.289116565483
Numeric. integr. density = 132.000039193440
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000093 -0.000359 -0.000392
2 C -2.405233 -1.118826 0.237380 0.000025 0.000015 -0.000020
3 C -2.674085 -3.713437 0.108152 0.000003 -0.000001 0.000006
4 C -0.605817 -5.202417 -0.539138 0.000009 -0.000020 -0.000014
5 C 1.685516 -4.055657 -1.120710 0.000016 -0.000001 0.000011
6 C 1.861438 -1.447587 -1.061030 -0.000046 0.000000 0.000005
7 H -4.473432 -4.574200 0.525351 -0.000005 -0.000004 -0.000004
8 H 3.334902 -5.149928 -1.622861 -0.000005 0.000003 -0.000002
9 N 0.181846 2.774285 -0.202992 -0.000039 -0.001332 0.000048
10 C -0.743164 4.521807 -2.123090 0.000028 0.000223 0.000093
11 N 0.866657 3.771715 2.122589 -0.000592 0.009255 -0.000980
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 23347.7 date: Fri Apr 6 19:20:42 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29644E-07
Largest S eigenvalue : 6.10712E-06
Time after variat. SCF: 22332.7
Time prior to 1st pass: 22332.7
Total DFT energy = -1015.931756501049
One electron energy = -4217.028807127974
Coulomb energy = 1904.531285676559
Exchange-Corr. energy = -127.865271207005
Nuclear repulsion energy = 1424.431036157371
Numeric. integr. density = 132.000040199233
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000098 0.000350 0.000438
2 C -2.405233 -1.118826 0.237380 -0.000015 0.000013 -0.000005
3 C -2.674085 -3.713437 0.108152 -0.000007 -0.000007 -0.000012
4 C -0.605817 -5.202417 -0.539138 0.000006 0.000020 0.000005
5 C 1.685516 -4.055657 -1.120710 0.000004 0.000011 -0.000007
6 C 1.861438 -1.447587 -1.061030 0.000036 0.000004 -0.000032
7 H -4.473432 -4.574200 0.525351 -0.000005 -0.000007 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000002 0.000002 -0.000007
9 N 0.181846 2.774285 -0.202992 0.000036 0.001343 -0.000042
10 C -0.743164 4.521807 -2.123090 -0.000031 -0.000223 -0.000092
11 N 0.866657 3.751715 2.122589 0.000596 -0.009083 0.001031
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 23527.0 date: Fri Apr 6 19:23:42 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29640E-07
Largest S eigenvalue : 6.11105E-06
Time after variat. SCF: 22503.6
Time prior to 1st pass: 22503.6
Total DFT energy = -1015.931772713079
One electron energy = -4216.792154627085
Coulomb energy = 1904.422277373644
Exchange-Corr. energy = -127.866661914180
Nuclear repulsion energy = 1424.304766454541
Numeric. integr. density = 132.000040246279
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000092 -0.000424 0.000081
2 C -2.405233 -1.118826 0.237380 0.000014 0.000118 -0.000023
3 C -2.674085 -3.713437 0.108152 0.000034 0.000016 -0.000020
4 C -0.605817 -5.202417 -0.539138 -0.000003 -0.000024 0.000003
5 C 1.685516 -4.055657 -1.120710 -0.000006 0.000039 0.000006
6 C 1.861438 -1.447587 -1.061030 -0.000018 0.000057 -0.000031
7 H -4.473432 -4.574200 0.525351 -0.000005 0.000006 -0.000004
8 H 3.334902 -5.149928 -1.622861 -0.000001 0.000010 -0.000004
9 N 0.181846 2.774285 -0.202992 -0.000434 0.000195 -0.001244
10 C -0.743164 4.521807 -2.123090 -0.000054 -0.000020 -0.000405
11 N 0.866657 3.761715 2.132589 0.001325 -0.001110 0.005908
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 23706.2 date: Fri Apr 6 19:26:41 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29708E-07
Largest S eigenvalue : 6.10841E-06
Time after variat. SCF: 22674.4
Time prior to 1st pass: 22674.4
Total DFT energy = -1015.931772363523
One electron energy = -4216.997120165518
Coulomb energy = 1904.515451333429
Exchange-Corr. energy = -127.864717540190
Nuclear repulsion energy = 1424.414614008756
Numeric. integr. density = 132.000039229934
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000086 0.000406 -0.000040
2 C -2.405233 -1.118826 0.237380 0.000008 -0.000086 0.000000
3 C -2.674085 -3.713437 0.108152 -0.000038 -0.000019 0.000014
4 C -0.605817 -5.202417 -0.539138 0.000015 0.000028 -0.000013
5 C 1.685516 -4.055657 -1.120710 0.000027 -0.000025 -0.000002
6 C 1.861438 -1.447587 -1.061030 -0.000001 -0.000046 0.000006
7 H -4.473432 -4.574200 0.525351 -0.000004 -0.000016 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000006 -0.000006 -0.000005
9 N 0.181846 2.774285 -0.202992 0.000449 -0.000153 0.001308
10 C -0.743164 4.521807 -2.123090 0.000054 0.000017 0.000415
11 N 0.866657 3.761715 2.112589 -0.001318 0.000928 -0.005929
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000000
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 23885.4 date: Fri Apr 6 19:29:40 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29605E-07
Largest S eigenvalue : 6.10059E-06
Time after variat. SCF: 22844.0
Time prior to 1st pass: 22844.0
Total DFT energy = -1015.931767213955
One electron energy = -4217.037973071939
Coulomb energy = 1904.536709995463
Exchange-Corr. energy = -127.864317829620
Nuclear repulsion energy = 1424.433813692141
Numeric. integr. density = 132.000040706653
Total iterative time = 133.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000316 0.000094 0.000088
2 C -2.405233 -1.118826 0.237380 -0.001053 0.000064 0.000087
3 C -2.674085 -3.713437 0.108152 0.000026 0.000235 0.000022
4 C -0.605817 -5.202417 -0.539138 0.000054 -0.000009 0.000008
5 C 1.685516 -4.055657 -1.120710 0.000000 -0.000021 0.000001
6 C 1.861438 -1.447587 -1.061030 -0.000013 -0.000043 0.000017
7 H -4.473432 -4.574200 0.525351 -0.000017 -0.000044 -0.000028
8 H 3.334902 -5.149928 -1.622861 -0.000005 -0.000001 -0.000008
9 N 0.181846 2.774285 -0.202992 0.000026 0.000034 0.000003
10 C -0.743164 4.521807 -2.123090 0.000008 -0.000012 0.000024
11 N 0.866657 3.761715 2.122589 -0.000029 -0.000036 -0.000059
12 N -4.678143 0.308258 1.018391 0.006992 0.001140 0.000547
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 24087.3 date: Fri Apr 6 19:33:02 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29762E-07
Largest S eigenvalue : 6.11894E-06
Time after variat. SCF: 23037.6
Time prior to 1st pass: 23037.6
Total DFT energy = -1015.931766676427
One electron energy = -4216.752838722243
Coulomb energy = 1904.402194983953
Exchange-Corr. energy = -127.867083804164
Nuclear repulsion energy = 1424.285960866026
Numeric. integr. density = 132.000038721010
Total iterative time = 112.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000308 -0.000100 -0.000044
2 C -2.405233 -1.118826 0.237380 0.001036 -0.000024 -0.000101
3 C -2.674085 -3.713437 0.108152 -0.000035 -0.000238 -0.000024
4 C -0.605817 -5.202417 -0.539138 -0.000050 0.000017 -0.000013
5 C 1.685516 -4.055657 -1.120710 0.000018 0.000025 0.000004
6 C 1.861438 -1.447587 -1.061030 -0.000004 0.000057 -0.000042
7 H -4.473432 -4.574200 0.525351 0.000018 0.000038 0.000016
8 H 3.334902 -5.149928 -1.622861 0.000005 0.000002 -0.000003
9 N 0.181846 2.774285 -0.202992 -0.000032 -0.000033 -0.000011
10 C -0.743164 4.521807 -2.123090 -0.000010 0.000009 -0.000021
11 N 0.866657 3.761715 2.122589 0.000020 0.000014 0.000045
12 N -4.698143 0.308258 1.018391 -0.007157 -0.001274 -0.000597
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 24267.7 date: Fri Apr 6 19:36:02 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29478E-07
Largest S eigenvalue : 6.11553E-06
Time after variat. SCF: 23209.7
Time prior to 1st pass: 23209.7
Total DFT energy = -1015.931767326413
One electron energy = -4216.910833519634
Coulomb energy = 1904.474912934369
Exchange-Corr. energy = -127.866687345546
Nuclear repulsion energy = 1424.370840604398
Numeric. integr. density = 132.000042387733
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000007 0.000265 0.000084
2 C -2.405233 -1.118826 0.237380 0.000000 -0.001042 0.000044
3 C -2.674085 -3.713437 0.108152 0.000329 -0.000245 -0.000142
4 C -0.605817 -5.202417 -0.539138 -0.000033 -0.000059 -0.000014
5 C 1.685516 -4.055657 -1.120710 -0.000012 -0.000012 0.000010
6 C 1.861438 -1.447587 -1.061030 -0.000087 0.000023 -0.000006
7 H -4.473432 -4.574200 0.525351 0.000003 -0.000011 0.000004
8 H 3.334902 -5.149928 -1.622861 0.000000 -0.000001 -0.000003
9 N 0.181846 2.774285 -0.202992 0.000054 -0.000020 -0.000027
10 C -0.743164 4.521807 -2.123090 -0.000027 0.000001 0.000007
11 N 0.866657 3.761715 2.122589 -0.000053 -0.000057 0.000019
12 N -4.688143 0.318258 1.018391 0.001205 0.007092 0.002490
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 24447.9 date: Fri Apr 6 19:39:03 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29877E-07
Largest S eigenvalue : 6.10396E-06
Time after variat. SCF: 23382.1
Time prior to 1st pass: 23382.1
Total DFT energy = -1015.931766819528
One electron energy = -4216.878474429622
Coulomb energy = 1904.462742433650
Exchange-Corr. energy = -127.864734414988
Nuclear repulsion energy = 1424.348699591432
Numeric. integr. density = 132.000036906606
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000013 -0.000282 -0.000043
2 C -2.405233 -1.118826 0.237380 0.000011 0.001084 -0.000061
3 C -2.674085 -3.713437 0.108152 -0.000338 0.000244 0.000139
4 C -0.605817 -5.202417 -0.539138 0.000043 0.000065 0.000004
5 C 1.685516 -4.055657 -1.120710 0.000030 0.000026 -0.000005
6 C 1.861438 -1.447587 -1.061030 0.000071 -0.000015 -0.000020
7 H -4.473432 -4.574200 0.525351 -0.000007 0.000003 -0.000015
8 H 3.334902 -5.149928 -1.622861 -0.000007 0.000005 -0.000006
9 N 0.181846 2.774285 -0.202992 -0.000066 0.000040 0.000015
10 C -0.743164 4.521807 -2.123090 0.000026 -0.000006 -0.000006
11 N 0.866657 3.761715 2.122589 0.000058 -0.000047 -0.000010
12 N -4.688143 0.298258 1.018391 -0.001206 -0.007005 -0.002403
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 24629.0 date: Fri Apr 6 19:42:04 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.30204E-07
Largest S eigenvalue : 6.10904E-06
Time after variat. SCF: 23555.1
Time prior to 1st pass: 23555.1
Total DFT energy = -1015.931783934235
One electron energy = -4216.865901626794
Coulomb energy = 1904.453463371806
Exchange-Corr. energy = -127.866268390911
Nuclear repulsion energy = 1424.346922711663
Numeric. integr. density = 132.000039626122
Total iterative time = 112.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000121 0.000000 0.000005
2 C -2.405233 -1.118826 0.237380 0.000122 0.000045 -0.000819
3 C -2.674085 -3.713437 0.108152 -0.000014 -0.000043 -0.000005
4 C -0.605817 -5.202417 -0.539138 0.000029 -0.000009 0.000075
5 C 1.685516 -4.055657 -1.120710 -0.000009 -0.000001 -0.000010
6 C 1.861438 -1.447587 -1.061030 -0.000007 0.000039 0.000047
7 H -4.473432 -4.574200 0.525351 -0.000012 -0.000007 -0.000047
8 H 3.334902 -5.149928 -1.622861 -0.000003 0.000000 -0.000006
9 N 0.181846 2.774285 -0.202992 0.000013 -0.000002 -0.000068
10 C -0.743164 4.521807 -2.123090 -0.000011 0.000004 0.000010
11 N 0.866657 3.761715 2.122589 -0.000022 -0.000054 0.000021
12 N -4.688143 0.308258 1.028391 0.000570 0.002463 0.003684
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 24809.7 date: Fri Apr 6 19:45:04 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29159E-07
Largest S eigenvalue : 6.11074E-06
Time after variat. SCF: 23727.6
Time prior to 1st pass: 23727.6
Total DFT energy = -1015.931783957801
One electron energy = -4216.921513762872
Coulomb energy = 1904.483331736935
Exchange-Corr. energy = -127.865089514237
Nuclear repulsion energy = 1424.371487582373
Numeric. integr. density = 132.000039837641
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000116 -0.000015 0.000037
2 C -2.405233 -1.118826 0.237380 -0.000106 -0.000011 0.000793
3 C -2.674085 -3.713437 0.108152 0.000010 0.000036 -0.000001
4 C -0.605817 -5.202417 -0.539138 -0.000016 0.000013 -0.000085
5 C 1.685516 -4.055657 -1.120710 0.000028 0.000013 0.000015
6 C 1.861438 -1.447587 -1.061030 -0.000008 -0.000031 -0.000073
7 H -4.473432 -4.574200 0.525351 0.000005 -0.000002 0.000036
8 H 3.334902 -5.149928 -1.622861 -0.000006 0.000005 -0.000002
9 N 0.181846 2.774285 -0.202992 -0.000022 0.000018 0.000056
10 C -0.743164 4.521807 -2.123090 0.000009 -0.000008 -0.000009
11 N 0.866657 3.761715 2.122589 0.000025 -0.000027 -0.000016
12 N -4.688143 0.308258 1.008391 -0.000556 -0.002429 -0.003649
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000000 0.000000
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 24990.3 date: Fri Apr 6 19:48:05 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29692E-07
Largest S eigenvalue : 6.12037E-06
Time after variat. SCF: 23900.2
Time prior to 1st pass: 23900.2
Total DFT energy = -1015.931777736079
One electron energy = -4216.974342648194
Coulomb energy = 1904.508873768553
Exchange-Corr. energy = -127.868189008269
Nuclear repulsion energy = 1424.401880151830
Numeric. integr. density = 132.000045190573
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000061 -0.000022 0.000001
2 C -2.405233 -1.118826 0.237380 -0.000065 -0.000032 0.000015
3 C -2.674085 -3.713437 0.108152 0.000087 0.000454 0.000018
4 C -0.605817 -5.202417 -0.539138 -0.001088 -0.000045 0.000171
5 C 1.685516 -4.055657 -1.120710 -0.000008 -0.000456 0.000008
6 C 1.861438 -1.447587 -1.061030 -0.000077 0.000076 0.000023
7 H -4.473432 -4.574200 0.525351 0.000009 -0.000017 -0.000018
8 H 3.334902 -5.149928 -1.622861 0.000018 0.000005 -0.000019
9 N 0.181846 2.774285 -0.202992 -0.000002 0.000009 -0.000007
10 C -0.743164 4.521807 -2.123090 -0.000002 -0.000003 0.000002
11 N 0.866657 3.761715 2.122589 0.000002 -0.000050 0.000003
12 N -4.688143 0.308258 1.018391 0.000014 0.000017 0.000010
13 O -0.944017 -7.736039 -0.581858 0.005038 -0.001515 -0.001258
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 25170.9 date: Fri Apr 6 19:51:06 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29657E-07
Largest S eigenvalue : 6.09919E-06
Time after variat. SCF: 24072.6
Time prior to 1st pass: 24072.7
Total DFT energy = -1015.931776943760
One electron energy = -4216.814903758653
Coulomb energy = 1904.429143390852
Exchange-Corr. energy = -127.863192784689
Nuclear repulsion energy = 1424.317176208730
Numeric. integr. density = 132.000034284283
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000059 0.000004 0.000041
2 C -2.405233 -1.118826 0.237380 0.000088 0.000062 -0.000038
3 C -2.674085 -3.713437 0.108152 -0.000092 -0.000455 -0.000025
4 C -0.605817 -5.202417 -0.539138 0.001099 0.000058 -0.000179
5 C 1.685516 -4.055657 -1.120710 0.000028 0.000466 -0.000003
6 C 1.861438 -1.447587 -1.061030 0.000057 -0.000063 -0.000048
7 H -4.473432 -4.574200 0.525351 -0.000015 0.000007 0.000007
8 H 3.334902 -5.149928 -1.622861 -0.000025 -0.000001 0.000010
9 N 0.181846 2.774285 -0.202992 -0.000007 0.000012 -0.000003
10 C -0.743164 4.521807 -2.123090 0.000000 -0.000001 0.000001
11 N 0.866657 3.761715 2.122589 0.000004 -0.000053 0.000007
12 N -4.688143 0.308258 1.018391 0.000004 -0.000009 0.000015
13 O -0.964017 -7.736039 -0.581858 -0.004924 0.001426 0.001274
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 25352.3 date: Fri Apr 6 19:54:07 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29709E-07
Largest S eigenvalue : 6.12740E-06
Time after variat. SCF: 24246.3
Time prior to 1st pass: 24246.3
Total DFT energy = -1015.931775666766
One electron energy = -4217.276855349091
Coulomb energy = 1904.667738218938
Exchange-Corr. energy = -127.867646192864
Nuclear repulsion energy = 1424.544987656251
Numeric. integr. density = 132.000040465844
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000012 -0.000059 0.000044
2 C -2.405233 -1.118826 0.237380 0.000041 0.000080 -0.000017
3 C -2.674085 -3.713437 0.108152 0.000109 -0.000529 -0.000068
4 C -0.605817 -5.202417 -0.539138 -0.000559 -0.003125 -0.000004
5 C 1.685516 -4.055657 -1.120710 -0.000126 -0.000396 0.000019
6 C 1.861438 -1.447587 -1.061030 -0.000023 0.000043 -0.000017
7 H -4.473432 -4.574200 0.525351 -0.000016 0.000006 0.000001
8 H 3.334902 -5.149928 -1.622861 0.000005 0.000030 -0.000004
9 N 0.181846 2.774285 -0.202992 -0.000003 0.000017 -0.000012
10 C -0.743164 4.521807 -2.123090 -0.000012 -0.000004 -0.000009
11 N 0.866657 3.761715 2.122589 0.000010 -0.000004 0.000032
12 N -4.688143 0.308258 1.018391 -0.000040 0.000005 0.000022
13 O -0.954017 -7.726039 -0.581858 -0.001436 0.005355 0.000644
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 25533.0 date: Fri Apr 6 19:57:08 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29638E-07
Largest S eigenvalue : 6.09171E-06
Time after variat. SCF: 24418.5
Time prior to 1st pass: 24418.5
Total DFT energy = -1015.931775979408
One electron energy = -4216.513027687701
Coulomb energy = 1904.269987125440
Exchange-Corr. energy = -127.863773827220
Nuclear repulsion energy = 1424.175038410072
Numeric. integr. density = 132.000039190044
Total iterative time = 112.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000018 0.000043 -0.000003
2 C -2.405233 -1.118826 0.237380 -0.000023 -0.000049 -0.000007
3 C -2.674085 -3.713437 0.108152 -0.000110 0.000515 0.000060
4 C -0.605817 -5.202417 -0.539138 0.000554 0.003010 -0.000008
5 C 1.685516 -4.055657 -1.120710 0.000142 0.000405 -0.000013
6 C 1.861438 -1.447587 -1.061030 0.000009 -0.000036 -0.000009
7 H -4.473432 -4.574200 0.525351 0.000009 -0.000016 -0.000012
8 H 3.334902 -5.149928 -1.622861 -0.000012 -0.000025 -0.000005
9 N 0.181846 2.774285 -0.202992 -0.000006 -0.000005 0.000003
10 C -0.743164 4.521807 -2.123090 0.000010 0.000001 0.000011
11 N 0.866657 3.761715 2.122589 -0.000012 -0.000053 -0.000035
12 N -4.688143 0.308258 1.018391 0.000045 -0.000010 -0.000002
13 O -0.954017 -7.746039 -0.581858 0.001497 -0.005223 -0.000588
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 25713.7 date: Fri Apr 6 20:00:08 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29640E-07
Largest S eigenvalue : 6.10630E-06
Time after variat. SCF: 24591.4
Time prior to 1st pass: 24591.4
Total DFT energy = -1015.931798723270
One electron energy = -4216.898815935176
Coulomb energy = 1904.471364037990
Exchange-Corr. energy = -127.865124512806
Nuclear repulsion energy = 1424.360777686722
Numeric. integr. density = 132.000038583689
Total iterative time = 112.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000018 -0.000007 0.000015
2 C -2.405233 -1.118826 0.237380 0.000042 0.000033 0.000021
3 C -2.674085 -3.713437 0.108152 0.000001 -0.000162 0.000057
4 C -0.605817 -5.202417 -0.539138 0.000156 -0.000104 -0.000467
5 C 1.685516 -4.055657 -1.120710 0.000037 0.000118 0.000096
6 C 1.861438 -1.447587 -1.061030 0.000031 -0.000031 0.000045
7 H -4.473432 -4.574200 0.525351 -0.000016 0.000000 -0.000033
8 H 3.334902 -5.149928 -1.622861 -0.000020 0.000005 -0.000036
9 N 0.181846 2.774285 -0.202992 -0.000007 0.000008 -0.000008
10 C -0.743164 4.521807 -2.123090 -0.000002 -0.000001 -0.000001
11 N 0.866657 3.761715 2.122589 -0.000002 -0.000022 -0.000003
12 N -4.688143 0.308258 1.018391 -0.000001 -0.000007 0.000012
13 O -0.954017 -7.736039 -0.571858 -0.001267 0.000611 0.000655
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 25894.7 date: Fri Apr 6 20:03:09 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29709E-07
Largest S eigenvalue : 6.11349E-06
Time after variat. SCF: 24763.0
Time prior to 1st pass: 24763.1
Total DFT energy = -1015.931799639963
One electron energy = -4216.889158938853
Coulomb energy = 1904.465731903898
Exchange-Corr. energy = -127.866237550567
Nuclear repulsion energy = 1424.357864945559
Numeric. integr. density = 132.000040921581
Total iterative time = 112.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000026 -0.000007 0.000026
2 C -2.405233 -1.118826 0.237380 -0.000025 -0.000003 -0.000046
3 C -2.674085 -3.713437 0.108152 -0.000006 0.000155 -0.000062
4 C -0.605817 -5.202417 -0.539138 -0.000137 0.000115 0.000456
5 C 1.685516 -4.055657 -1.120710 -0.000018 -0.000105 -0.000091
6 C 1.861438 -1.447587 -1.061030 -0.000043 0.000036 -0.000072
7 H -4.473432 -4.574200 0.525351 0.000009 -0.000010 0.000023
8 H 3.334902 -5.149928 -1.622861 0.000012 -0.000001 0.000027
9 N 0.181846 2.774285 -0.202992 -0.000003 0.000002 -0.000002
10 C -0.743164 4.521807 -2.123090 0.000000 -0.000002 0.000002
11 N 0.866657 3.761715 2.122589 -0.000001 -0.000028 -0.000002
12 N -4.688143 0.308258 1.018391 0.000004 -0.000001 0.000006
13 O -0.954017 -7.736039 -0.591858 0.001264 -0.000620 -0.000576
14 N 4.323535 -0.368006 -1.828193 0.000000 0.000000 0.000000
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 26076.3 date: Fri Apr 6 20:06:11 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29873E-07
Largest S eigenvalue : 6.10755E-06
Time after variat. SCF: 24937.0
Time prior to 1st pass: 24937.0
Total DFT energy = -1015.931767660231
One electron energy = -4216.764022038793
Coulomb energy = 1904.406298230578
Exchange-Corr. energy = -127.867174335037
Nuclear repulsion energy = 1424.293130483020
Numeric. integr. density = 132.000039469571
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000300 -0.000008 0.000106
2 C -2.405233 -1.118826 0.237380 0.000027 0.000058 0.000021
3 C -2.674085 -3.713437 0.108152 -0.000006 0.000016 -0.000004
4 C -0.605817 -5.202417 -0.539138 0.000069 -0.000003 0.000001
5 C 1.685516 -4.055657 -1.120710 -0.000056 -0.000234 0.000041
6 C 1.861438 -1.447587 -1.061030 -0.001088 -0.000094 0.000103
7 H -4.473432 -4.574200 0.525351 -0.000013 -0.000006 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000014 0.000050 -0.000025
9 N 0.181846 2.774285 -0.202992 -0.000006 -0.000035 -0.000054
10 C -0.743164 4.521807 -2.123090 -0.000010 0.000006 -0.000012
11 N 0.866657 3.761715 2.122589 0.000027 -0.000027 0.000092
12 N -4.688143 0.308258 1.018391 -0.000019 0.000008 0.000018
13 O -0.954017 -7.736039 -0.581858 0.000008 0.000038 0.000034
14 N 4.333535 -0.368006 -1.828193 0.006971 -0.001095 0.000495
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 26258.1 date: Fri Apr 6 20:09:13 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29485E-07
Largest S eigenvalue : 6.11193E-06
Time after variat. SCF: 25110.9
Time prior to 1st pass: 25110.9
Total DFT energy = -1015.931767764476
One electron energy = -4217.025043401571
Coulomb energy = 1904.530997875194
Exchange-Corr. energy = -127.864230040036
Nuclear repulsion energy = 1424.426507801937
Numeric. integr. density = 132.000039980178
Total iterative time = 112.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000310 -0.000007 -0.000066
2 C -2.405233 -1.118826 0.237380 -0.000005 -0.000029 -0.000045
3 C -2.674085 -3.713437 0.108152 0.000002 -0.000018 -0.000001
4 C -0.605817 -5.202417 -0.539138 -0.000061 0.000008 -0.000010
5 C 1.685516 -4.055657 -1.120710 0.000077 0.000249 -0.000038
6 C 1.861438 -1.447587 -1.061030 0.001116 0.000119 -0.000142
7 H -4.473432 -4.574200 0.525351 0.000006 -0.000003 -0.000005
8 H 3.334902 -5.149928 -1.622861 0.000009 -0.000047 0.000016
9 N 0.181846 2.774285 -0.202992 -0.000003 0.000054 0.000045
10 C -0.743164 4.521807 -2.123090 0.000008 -0.000011 0.000014
11 N 0.866657 3.761715 2.122589 -0.000024 -0.000067 -0.000086
12 N -4.688143 0.308258 1.018391 0.000032 -0.000004 0.000005
13 O -0.954017 -7.736039 -0.581858 0.000004 -0.000043 0.000027
14 N 4.313535 -0.368006 -1.828193 -0.006902 0.000998 -0.000412
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 26439.6 date: Fri Apr 6 20:12:14 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29884E-07
Largest S eigenvalue : 6.11259E-06
Time after variat. SCF: 25284.3
Time prior to 1st pass: 25284.3
Total DFT energy = -1015.931767803770
One electron energy = -4216.927151414295
Coulomb energy = 1904.483915407682
Exchange-Corr. energy = -127.866454686143
Nuclear repulsion energy = 1424.377922888986
Numeric. integr. density = 132.000036565087
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000121 0.000249 -0.000003
2 C -2.405233 -1.118826 0.237380 0.000088 0.000009 -0.000024
3 C -2.674085 -3.713437 0.108152 0.000013 -0.000026 -0.000012
4 C -0.605817 -5.202417 -0.539138 0.000024 -0.000068 -0.000009
5 C 1.685516 -4.055657 -1.120710 -0.000353 -0.000148 0.000133
6 C 1.861438 -1.447587 -1.061030 -0.000041 -0.001074 -0.000113
7 H -4.473432 -4.574200 0.525351 -0.000006 -0.000007 -0.000007
8 H 3.334902 -5.149928 -1.622861 -0.000012 -0.000006 -0.000010
9 N 0.181846 2.774285 -0.202992 -0.000057 0.000015 0.000048
10 C -0.743164 4.521807 -2.123090 0.000016 -0.000015 -0.000011
11 N 0.866657 3.761715 2.122589 -0.000017 -0.000038 -0.000087
12 N -4.688143 0.308258 1.018391 -0.000005 0.000045 0.000024
13 O -0.954017 -7.736039 -0.581858 -0.000006 -0.000006 0.000035
14 N 4.323535 -0.358006 -1.828193 -0.001023 0.006833 -0.002819
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 26620.7 date: Fri Apr 6 20:15:15 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29464E-07
Largest S eigenvalue : 6.10676E-06
Time after variat. SCF: 25457.5
Time prior to 1st pass: 25457.5
Total DFT energy = -1015.931768957766
One electron energy = -4216.860706008744
Coulomb energy = 1904.452408129177
Exchange-Corr. energy = -127.865002417929
Nuclear repulsion energy = 1424.341531339730
Numeric. integr. density = 132.000042869736
Total iterative time = 111.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000111 -0.000269 0.000043
2 C -2.405233 -1.118826 0.237380 -0.000066 0.000023 0.000001
3 C -2.674085 -3.713437 0.108152 -0.000018 0.000021 0.000007
4 C -0.605817 -5.202417 -0.539138 -0.000012 0.000074 -0.000002
5 C 1.685516 -4.055657 -1.120710 0.000375 0.000167 -0.000129
6 C 1.861438 -1.447587 -1.061030 0.000037 0.001089 0.000082
7 H -4.473432 -4.574200 0.525351 0.000000 -0.000002 -0.000004
8 H 3.334902 -5.149928 -1.622861 0.000006 0.000010 0.000001
9 N 0.181846 2.774285 -0.202992 0.000044 0.000003 -0.000058
10 C -0.743164 4.521807 -2.123090 -0.000016 0.000011 0.000012
11 N 0.866657 3.761715 2.122589 0.000019 -0.000050 0.000088
12 N -4.688143 0.308258 1.018391 -0.000001 -0.000067 -0.000011
13 O -0.954017 -7.736039 -0.581858 0.000018 0.000002 0.000026
14 N 4.323535 -0.378006 -1.828193 0.001038 -0.006723 0.002748
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 26801.8 date: Fri Apr 6 20:18:17 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29451E-07
Largest S eigenvalue : 6.11308E-06
Time after variat. SCF: 25630.4
Time prior to 1st pass: 25630.4
Total DFT energy = -1015.931781190541
One electron energy = -4216.958153743881
Coulomb energy = 1904.501001277707
Exchange-Corr. energy = -127.865035298829
Nuclear repulsion energy = 1424.390406574462
Numeric. integr. density = 132.000039058828
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000116 0.000003 -0.000013
2 C -2.405233 -1.118826 0.237380 0.000009 -0.000025 0.000043
3 C -2.674085 -3.713437 0.108152 -0.000016 0.000003 -0.000014
4 C -0.605817 -5.202417 -0.539138 0.000023 -0.000002 0.000067
5 C 1.685516 -4.055657 -1.120710 -0.000028 0.000036 0.000008
6 C 1.861438 -1.447587 -1.061030 0.000171 -0.000082 -0.000808
7 H -4.473432 -4.574200 0.525351 0.000000 -0.000001 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000009 0.000010 -0.000038
9 N 0.181846 2.774285 -0.202992 0.000022 0.000007 -0.000102
10 C -0.743164 4.521807 -2.123090 -0.000004 0.000012 0.000012
11 N 0.866657 3.761715 2.122589 0.000031 -0.000072 0.000088
12 N -4.688143 0.308258 1.018391 0.000004 -0.000028 0.000016
13 O -0.954017 -7.736039 -0.581858 0.000001 -0.000010 0.000032
14 N 4.323535 -0.368006 -1.818193 0.000438 -0.002754 0.004199
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 26983.5 date: Fri Apr 6 20:21:18 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29898E-07
Largest S eigenvalue : 6.10631E-06
Time after variat. SCF: 25803.3
Time prior to 1st pass: 25803.4
Total DFT energy = -1015.931781300663
One electron energy = -4216.829304525127
Coulomb energy = 1904.435642576994
Exchange-Corr. energy = -127.866345300924
Nuclear repulsion energy = 1424.328225948394
Numeric. integr. density = 132.000040421070
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000110 -0.000021 0.000054
2 C -2.405233 -1.118826 0.237380 0.000012 0.000056 -0.000066
3 C -2.674085 -3.713437 0.108152 0.000013 -0.000006 0.000008
4 C -0.605817 -5.202417 -0.539138 -0.000013 0.000006 -0.000076
5 C 1.685516 -4.055657 -1.120710 0.000048 -0.000021 -0.000004
6 C 1.861438 -1.447587 -1.061030 -0.000183 0.000096 0.000783
7 H -4.473432 -4.574200 0.525351 -0.000008 -0.000008 -0.000004
8 H 3.334902 -5.149928 -1.622861 0.000004 -0.000007 0.000029
9 N 0.181846 2.774285 -0.202992 -0.000032 0.000009 0.000093
10 C -0.743164 4.521807 -2.123090 0.000002 -0.000017 -0.000010
11 N 0.866657 3.761715 2.122589 -0.000030 -0.000010 -0.000087
12 N -4.688143 0.308258 1.018391 0.000010 0.000033 0.000008
13 O -0.954017 -7.736039 -0.581858 0.000012 0.000005 0.000029
14 N 4.323535 -0.368006 -1.838193 -0.000439 0.002824 -0.004221
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000000
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 27165.1 date: Fri Apr 6 20:24:20 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29662E-07
Largest S eigenvalue : 6.10971E-06
Time after variat. SCF: 25976.5
Time prior to 1st pass: 25976.5
Total DFT energy = -1015.931789050370
One electron energy = -4216.937255654655
Coulomb energy = 1904.491103539793
Exchange-Corr. energy = -127.867368927475
Nuclear repulsion energy = 1424.381731991967
Numeric. integr. density = 132.000039627399
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000011 -0.000019 0.000021
2 C -2.405233 -1.118826 0.237380 0.000009 0.000015 -0.000014
3 C -2.674085 -3.713437 0.108152 -0.000002 -0.000002 -0.000003
4 C -0.605817 -5.202417 -0.539138 0.000006 0.000000 -0.000004
5 C 1.685516 -4.055657 -1.120710 0.000009 0.000006 0.000003
6 C 1.861438 -1.447587 -1.061030 -0.000005 0.000008 -0.000014
7 H -4.473432 -4.574200 0.525351 -0.000004 -0.000005 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000003 0.000002 -0.000005
9 N 0.181846 2.774285 -0.202992 -0.000071 0.000097 -0.000095
10 C -0.743164 4.521807 -2.123090 -0.002465 0.000915 0.000718
11 N 0.866657 3.761715 2.122589 -0.000001 0.000028 0.000034
12 N -4.688143 0.308258 1.018391 0.000002 0.000003 0.000015
13 O -0.954017 -7.736039 -0.581858 0.000006 -0.000001 0.000031
14 N 4.323535 -0.368006 -1.828193 0.000004 0.000000 0.000007
15 H -2.501287 5.401200 -1.542221 0.002645 -0.001073 -0.000743
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 27346.7 date: Fri Apr 6 20:27:21 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29686E-07
Largest S eigenvalue : 6.10976E-06
Time after variat. SCF: 26149.8
Time prior to 1st pass: 26149.9
Total DFT energy = -1015.931789311396
One electron energy = -4216.852121024700
Coulomb energy = 1904.446758047509
Exchange-Corr. energy = -127.864021420252
Nuclear repulsion energy = 1424.337595086047
Numeric. integr. density = 132.000039824895
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000015 0.000004 0.000020
2 C -2.405233 -1.118826 0.237380 0.000009 0.000013 -0.000010
3 C -2.674085 -3.713437 0.108152 -0.000003 -0.000004 -0.000003
4 C -0.605817 -5.202417 -0.539138 0.000004 0.000004 -0.000005
5 C 1.685516 -4.055657 -1.120710 0.000010 0.000006 0.000002
6 C 1.861438 -1.447587 -1.061030 -0.000009 0.000001 -0.000013
7 H -4.473432 -4.574200 0.525351 -0.000003 -0.000005 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000003 0.000002 -0.000004
9 N 0.181846 2.774285 -0.202992 0.000063 -0.000087 0.000089
10 C -0.743164 4.521807 -2.123090 0.002405 -0.000879 -0.000692
11 N 0.866657 3.761715 2.122589 -0.000002 -0.000077 -0.000039
12 N -4.688143 0.308258 1.018391 0.000002 -0.000010 0.000004
13 O -0.954017 -7.736039 -0.581858 0.000006 -0.000003 0.000030
14 N 4.323535 -0.368006 -1.828193 0.000001 0.000006 0.000005
15 H -2.521287 5.401200 -1.542221 -0.002590 0.001037 0.000719
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 27528.2 date: Fri Apr 6 20:30:23 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29665E-07
Largest S eigenvalue : 6.11001E-06
Time after variat. SCF: 26322.7
Time prior to 1st pass: 26322.7
Total DFT energy = -1015.931795687462
One electron energy = -4216.845217760896
Coulomb energy = 1904.440711140040
Exchange-Corr. energy = -127.864637104645
Nuclear repulsion energy = 1424.337348038039
Numeric. integr. density = 132.000040519087
Total iterative time = 46.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000042 -0.000029 0.000027
2 C -2.405233 -1.118826 0.237380 0.000078 0.000028 -0.000004
3 C -2.674085 -3.713437 0.108152 -0.000022 0.000032 0.000002
4 C -0.605817 -5.202417 -0.539138 -0.000037 0.000036 0.000001
5 C 1.685516 -4.055657 -1.120710 -0.000009 0.000023 0.000008
6 C 1.861438 -1.447587 -1.061030 -0.000029 0.000031 -0.000006
7 H -4.473432 -4.574200 0.525351 0.000035 0.000007 -0.000013
8 H 3.334902 -5.149928 -1.622861 0.000028 -0.000018 -0.000013
9 N 0.181846 2.774285 -0.202992 0.000157 -0.000067 0.000004
10 C -0.743164 4.521807 -2.123090 0.000923 -0.000968 -0.000346
11 N 0.866657 3.761715 2.122589 0.000040 -0.000495 0.000029
12 N -4.688143 0.308258 1.018391 -0.000207 -0.000309 -0.000120
13 O -0.954017 -7.736039 -0.581858 -0.000004 -0.000019 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.000200 0.000306 -0.000152
15 H -2.511287 5.411200 -1.542221 -0.001065 0.001054 0.000307
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 27644.1 date: Fri Apr 6 20:32:19 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29682E-07
Largest S eigenvalue : 6.10946E-06
Time after variat. SCF: 26430.5
Time prior to 1st pass: 26430.5
Total DFT energy = -1015.931795561011
One electron energy = -4216.938956862562
Coulomb energy = 1904.492136890423
Exchange-Corr. energy = -127.866847203269
Nuclear repulsion energy = 1424.381871614397
Numeric. integr. density = 132.000038884768
Total iterative time = 46.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000001 -0.000059 0.000006
2 C -2.405233 -1.118826 0.237380 0.000067 0.000022 -0.000011
3 C -2.674085 -3.713437 0.108152 -0.000019 0.000019 0.000003
4 C -0.605817 -5.202417 -0.539138 -0.000027 0.000030 -0.000002
5 C 1.685516 -4.055657 -1.120710 -0.000011 0.000024 0.000012
6 C 1.861438 -1.447587 -1.061030 -0.000019 0.000026 -0.000003
7 H -4.473432 -4.574200 0.525351 0.000040 0.000012 -0.000014
8 H 3.334902 -5.149928 -1.622861 0.000015 -0.000009 -0.000009
9 N 0.181846 2.774285 -0.202992 -0.000247 0.000220 -0.000050
10 C -0.743164 4.521807 -2.123090 -0.000897 0.000914 0.000329
11 N 0.866657 3.761715 2.122589 0.000089 -0.000449 0.000145
12 N -4.688143 0.308258 1.018391 -0.000240 -0.000316 -0.000131
13 O -0.954017 -7.736039 -0.581858 0.000002 -0.000006 0.000030
14 N 4.323535 -0.368006 -1.828193 -0.000166 0.000275 -0.000138
15 H -2.511287 5.391200 -1.542221 0.001043 -0.001030 -0.000291
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 27761.0 date: Fri Apr 6 20:34:16 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29663E-07
Largest S eigenvalue : 6.10929E-06
Time after variat. SCF: 26538.6
Time prior to 1st pass: 26538.6
Total DFT energy = -1015.931796728226
One electron energy = -4216.904331006825
Coulomb energy = 1904.472423660658
Exchange-Corr. energy = -127.865243255857
Nuclear repulsion energy = 1424.365353873798
Numeric. integr. density = 132.000039643944
Total iterative time = 46.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000000 -0.000050 0.000013
2 C -2.405233 -1.118826 0.237380 0.000062 0.000023 -0.000009
3 C -2.674085 -3.713437 0.108152 -0.000018 0.000018 0.000002
4 C -0.605817 -5.202417 -0.539138 -0.000024 0.000028 -0.000002
5 C 1.685516 -4.055657 -1.120710 -0.000008 0.000022 0.000010
6 C 1.861438 -1.447587 -1.061030 -0.000018 0.000027 -0.000005
7 H -4.473432 -4.574200 0.525351 0.000033 0.000008 -0.000012
8 H 3.334902 -5.149928 -1.622861 0.000016 -0.000009 -0.000009
9 N 0.181846 2.774285 -0.202992 -0.000295 0.000229 -0.000043
10 C -0.743164 4.521807 -2.123090 0.000773 -0.000405 -0.000760
11 N 0.866657 3.761715 2.122589 0.000037 -0.000336 0.000121
12 N -4.688143 0.308258 1.018391 -0.000210 -0.000280 -0.000108
13 O -0.954017 -7.736039 -0.581858 0.000001 -0.000009 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.000150 0.000244 -0.000123
15 H -2.511287 5.401200 -1.532221 -0.000757 0.000313 0.000816
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 27877.1 date: Fri Apr 6 20:36:12 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29684E-07
Largest S eigenvalue : 6.11018E-06
Time after variat. SCF: 26646.5
Time prior to 1st pass: 26646.5
Total DFT energy = -1015.931797117101
One electron energy = -4216.879730729359
Coulomb energy = 1904.460346655061
Exchange-Corr. energy = -127.866237484089
Nuclear repulsion energy = 1424.353824441285
Numeric. integr. density = 132.000039890589
Total iterative time = 46.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000038 -0.000026 0.000020
2 C -2.405233 -1.118826 0.237380 0.000066 0.000025 -0.000008
3 C -2.674085 -3.713437 0.108152 -0.000018 0.000024 0.000002
4 C -0.605817 -5.202417 -0.539138 -0.000029 0.000028 -0.000001
5 C 1.685516 -4.055657 -1.120710 -0.000006 0.000020 0.000008
6 C 1.861438 -1.447587 -1.061030 -0.000023 0.000022 -0.000006
7 H -4.473432 -4.574200 0.525351 0.000031 0.000006 -0.000012
8 H 3.334902 -5.149928 -1.622861 0.000021 -0.000014 -0.000011
9 N 0.181846 2.774285 -0.202992 0.000220 -0.000099 0.000006
10 C -0.743164 4.521807 -2.123090 -0.000737 0.000357 0.000737
11 N 0.866657 3.761715 2.122589 0.000073 -0.000475 0.000028
12 N -4.688143 0.308258 1.018391 -0.000179 -0.000262 -0.000107
13 O -0.954017 -7.736039 -0.581858 -0.000001 -0.000013 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.000171 0.000265 -0.000129
15 H -2.511287 5.401200 -1.552221 0.000723 -0.000293 -0.000791
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 27993.1 date: Fri Apr 6 20:38:08 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29664E-07
Largest S eigenvalue : 6.11140E-06
Time after variat. SCF: 26754.2
Time prior to 1st pass: 26754.2
Total DFT energy = -1015.931798365051
One electron energy = -4216.907645656670
Coulomb energy = 1904.474874141942
Exchange-Corr. energy = -127.866084454703
Nuclear repulsion energy = 1424.367057604380
Numeric. integr. density = 132.000040216329
Total iterative time = 46.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000023 -0.000044 0.000017
2 C -2.405233 -1.118826 0.237380 0.000061 0.000022 -0.000007
3 C -2.674085 -3.713437 0.108152 -0.000017 0.000019 0.000001
4 C -0.605817 -5.202417 -0.539138 -0.000026 0.000028 -0.000001
5 C 1.685516 -4.055657 -1.120710 -0.000008 0.000019 0.000009
6 C 1.861438 -1.447587 -1.061030 -0.000020 0.000025 -0.000006
7 H -4.473432 -4.574200 0.525351 0.000033 0.000008 -0.000012
8 H 3.334902 -5.149928 -1.622861 0.000017 -0.000010 -0.000009
9 N 0.181846 2.774285 -0.202992 -0.000079 -0.000009 -0.000128
10 C -0.743164 4.521807 -2.123090 -0.000513 -0.000172 -0.000282
11 N 0.866657 3.761715 2.122589 0.000046 -0.000381 0.000079
12 N -4.688143 0.308258 1.018391 -0.000194 -0.000275 -0.000106
13 O -0.954017 -7.736039 -0.581858 0.000001 -0.000010 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.000144 0.000240 -0.000121
15 H -2.511287 5.401200 -1.542221 0.000047 0.000147 0.000239
16 H -1.004916 3.439252 -3.844948 0.000521 0.000187 0.000373
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 28109.3 date: Fri Apr 6 20:40:04 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29684E-07
Largest S eigenvalue : 6.10805E-06
Time after variat. SCF: 26861.8
Time prior to 1st pass: 26861.8
Total DFT energy = -1015.931798333931
One electron energy = -4216.876429716550
Coulomb energy = 1904.457924186289
Exchange-Corr. energy = -127.865394565458
Nuclear repulsion energy = 1424.352101761788
Numeric. integr. density = 132.000039275949
Total iterative time = 46.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000015 -0.000031 0.000017
2 C -2.405233 -1.118826 0.237380 0.000061 0.000025 -0.000011
3 C -2.674085 -3.713437 0.108152 -0.000018 0.000021 0.000002
4 C -0.605817 -5.202417 -0.539138 -0.000024 0.000027 -0.000002
5 C 1.685516 -4.055657 -1.120710 -0.000005 0.000023 0.000009
6 C 1.861438 -1.447587 -1.061030 -0.000019 0.000021 -0.000006
7 H -4.473432 -4.574200 0.525351 0.000028 0.000006 -0.000012
8 H 3.334902 -5.149928 -1.622861 0.000018 -0.000012 -0.000010
9 N 0.181846 2.774285 -0.202992 0.000004 0.000133 0.000089
10 C -0.743164 4.521807 -2.123090 0.000547 0.000136 0.000273
11 N 0.866657 3.761715 2.122589 0.000059 -0.000398 0.000062
12 N -4.688143 0.308258 1.018391 -0.000184 -0.000254 -0.000103
13 O -0.954017 -7.736039 -0.581858 0.000000 -0.000011 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.000163 0.000250 -0.000122
15 H -2.511287 5.401200 -1.542221 -0.000077 -0.000129 -0.000223
16 H -1.024916 3.439252 -3.844948 -0.000526 -0.000170 -0.000345
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 28225.5 date: Fri Apr 6 20:42:00 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29687E-07
Largest S eigenvalue : 6.11093E-06
Time after variat. SCF: 26969.8
Time prior to 1st pass: 26969.9
Total DFT energy = -1015.931793765238
One electron energy = -4216.887493868631
Coulomb energy = 1904.465085861553
Exchange-Corr. energy = -127.866836560248
Nuclear repulsion energy = 1424.357450802088
Numeric. integr. density = 132.000039817337
Total iterative time = 46.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000022 -0.000041 0.000022
2 C -2.405233 -1.118826 0.237380 0.000083 0.000026 -0.000005
3 C -2.674085 -3.713437 0.108152 -0.000021 0.000030 0.000003
4 C -0.605817 -5.202417 -0.539138 -0.000034 0.000036 -0.000002
5 C 1.685516 -4.055657 -1.120710 -0.000012 0.000029 0.000010
6 C 1.861438 -1.447587 -1.061030 -0.000027 0.000033 -0.000002
7 H -4.473432 -4.574200 0.525351 0.000040 0.000010 -0.000014
8 H 3.334902 -5.149928 -1.622861 0.000023 -0.000015 -0.000011
9 N 0.181846 2.774285 -0.202992 0.000020 0.000186 0.000245
10 C -0.743164 4.521807 -2.123090 -0.000188 -0.001346 -0.001338
11 N 0.866657 3.761715 2.122589 0.000079 -0.000602 0.000117
12 N -4.688143 0.308258 1.018391 -0.000240 -0.000338 -0.000137
13 O -0.954017 -7.736039 -0.581858 -0.000002 -0.000014 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.000201 0.000313 -0.000156
15 H -2.511287 5.401200 -1.542221 -0.000060 -0.000044 -0.000076
16 H -1.014916 3.449252 -3.844948 0.000180 0.001426 0.001330
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 28343.2 date: Fri Apr 6 20:43:58 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29660E-07
Largest S eigenvalue : 6.10854E-06
Time after variat. SCF: 27079.4
Time prior to 1st pass: 27079.5
Total DFT energy = -1015.931793885069
One electron energy = -4216.896647613714
Coulomb energy = 1904.467734931778
Exchange-Corr. energy = -127.864649914515
Nuclear repulsion energy = 1424.361768711382
Numeric. integr. density = 132.000039693410
Total iterative time = 46.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000025 -0.000053 0.000010
2 C -2.405233 -1.118826 0.237380 0.000076 0.000026 -0.000010
3 C -2.674085 -3.713437 0.108152 -0.000023 0.000028 0.000003
4 C -0.605817 -5.202417 -0.539138 -0.000039 0.000036 0.000001
5 C 1.685516 -4.055657 -1.120710 -0.000011 0.000021 0.000011
6 C 1.861438 -1.447587 -1.061030 -0.000025 0.000030 -0.000005
7 H -4.473432 -4.574200 0.525351 0.000043 0.000011 -0.000014
8 H 3.334902 -5.149928 -1.622861 0.000025 -0.000016 -0.000012
9 N 0.181846 2.774285 -0.202992 -0.000116 -0.000019 -0.000292
10 C -0.743164 4.521807 -2.123090 0.000226 0.001288 0.001289
11 N 0.866657 3.761715 2.122589 0.000066 -0.000441 0.000079
12 N -4.688143 0.308258 1.018391 -0.000250 -0.000348 -0.000141
13 O -0.954017 -7.736039 -0.581858 -0.000002 -0.000013 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.000200 0.000321 -0.000162
15 H -2.511287 5.401200 -1.542221 0.000022 0.000068 0.000096
16 H -1.014916 3.429252 -3.844948 -0.000176 -0.001392 -0.001260
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 28459.6 date: Fri Apr 6 20:45:54 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29654E-07
Largest S eigenvalue : 6.10933E-06
Time after variat. SCF: 27188.1
Time prior to 1st pass: 27188.1
Total DFT energy = -1015.931789092189
One electron energy = -4216.952979592394
Coulomb energy = 1904.498594039977
Exchange-Corr. energy = -127.867374214033
Nuclear repulsion energy = 1424.389970674261
Numeric. integr. density = 132.000039041887
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000002 -0.000022 0.000025
2 C -2.405233 -1.118826 0.237380 0.000010 0.000018 -0.000011
3 C -2.674085 -3.713437 0.108152 -0.000001 -0.000003 -0.000004
4 C -0.605817 -5.202417 -0.539138 0.000007 0.000005 -0.000005
5 C 1.685516 -4.055657 -1.120710 0.000006 0.000003 0.000002
6 C 1.861438 -1.447587 -1.061030 -0.000006 0.000010 -0.000012
7 H -4.473432 -4.574200 0.525351 -0.000003 -0.000004 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000003 0.000002 -0.000005
9 N 0.181846 2.774285 -0.202992 -0.000067 -0.000112 -0.000260
10 C -0.743164 4.521807 -2.123090 -0.000304 -0.001205 -0.002383
11 N 0.866657 3.761715 2.122589 0.000008 0.000011 0.000005
12 N -4.688143 0.308258 1.018391 0.000003 -0.000009 0.000004
13 O -0.954017 -7.736039 -0.581858 0.000006 -0.000006 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.000002 0.000005 0.000005
15 H -2.511287 5.401200 -1.542221 -0.000007 -0.000047 -0.000057
16 H -1.014916 3.439252 -3.834948 0.000364 0.001312 0.002641
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 28641.3 date: Fri Apr 6 20:48:56 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29693E-07
Largest S eigenvalue : 6.11014E-06
Time after variat. SCF: 27361.8
Time prior to 1st pass: 27361.8
Total DFT energy = -1015.931789327707
One electron energy = -4216.836432382031
Coulomb energy = 1904.439283614320
Exchange-Corr. energy = -127.864016051700
Nuclear repulsion energy = 1424.329375491704
Numeric. integr. density = 132.000040510011
Total iterative time = 112.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000002 0.000008 0.000015
2 C -2.405233 -1.118826 0.237380 0.000007 0.000010 -0.000014
3 C -2.674085 -3.713437 0.108152 -0.000004 -0.000003 -0.000002
4 C -0.605817 -5.202417 -0.539138 0.000004 -0.000001 -0.000004
5 C 1.685516 -4.055657 -1.120710 0.000013 0.000008 0.000002
6 C 1.861438 -1.447587 -1.061030 -0.000007 -0.000002 -0.000015
7 H -4.473432 -4.574200 0.525351 -0.000003 -0.000005 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000003 0.000002 -0.000005
9 N 0.181846 2.774285 -0.202992 0.000057 0.000120 0.000250
10 C -0.743164 4.521807 -2.123090 0.000291 0.001157 0.002331
11 N 0.866657 3.761715 2.122589 -0.000012 -0.000055 -0.000010
12 N -4.688143 0.308258 1.018391 0.000000 0.000000 0.000015
13 O -0.954017 -7.736039 -0.581858 0.000006 0.000002 0.000031
14 N 4.323535 -0.368006 -1.828193 0.000006 0.000002 0.000007
15 H -2.511287 5.401200 -1.542221 0.000004 0.000049 0.000059
16 H -1.014916 3.439252 -3.854948 -0.000355 -0.001269 -0.002582
17 H 0.666859 5.973249 -2.465691 0.000000 0.000000 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 28823.1 date: Fri Apr 6 20:51:58 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29719E-07
Largest S eigenvalue : 6.10996E-06
Time after variat. SCF: 27535.2
Time prior to 1st pass: 27535.2
Total DFT energy = -1015.931792567127
One electron energy = -4216.874137779245
Coulomb energy = 1904.458302287458
Exchange-Corr. energy = -127.864422725898
Nuclear repulsion energy = 1424.348465650558
Numeric. integr. density = 132.000039230123
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000001 -0.000001 0.000000
2 C -2.405233 -1.118826 0.237380 0.000010 0.000019 -0.000011
3 C -2.674085 -3.713437 0.108152 -0.000002 -0.000003 -0.000001
4 C -0.605817 -5.202417 -0.539138 0.000004 0.000001 -0.000005
5 C 1.685516 -4.055657 -1.120710 0.000010 0.000007 0.000002
6 C 1.861438 -1.447587 -1.061030 -0.000008 0.000004 -0.000013
7 H -4.473432 -4.574200 0.525351 -0.000003 -0.000004 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000003 0.000002 -0.000004
9 N 0.181846 2.774285 -0.202992 0.000122 0.000134 -0.000020
10 C -0.743164 4.521807 -2.123090 -0.001850 -0.001346 0.000298
11 N 0.866657 3.761715 2.122589 0.000006 -0.000036 -0.000001
12 N -4.688143 0.308258 1.018391 -0.000001 0.000004 0.000011
13 O -0.954017 -7.736039 -0.581858 0.000006 0.000001 0.000031
14 N 4.323535 -0.368006 -1.828193 0.000004 0.000009 -0.000002
15 H -2.511287 5.401200 -1.542221 -0.000183 -0.000190 0.000030
16 H -1.014916 3.439252 -3.844948 -0.000024 -0.000010 0.000005
17 H 0.676859 5.973249 -2.465691 0.001929 0.001404 -0.000278
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 29006.3 date: Fri Apr 6 20:55:01 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29629E-07
Largest S eigenvalue : 6.10951E-06
Time after variat. SCF: 27710.4
Time prior to 1st pass: 27710.4
Total DFT energy = -1015.931789942660
One electron energy = -4216.918863098951
Coulomb energy = 1904.483190364182
Exchange-Corr. energy = -127.866896005071
Nuclear repulsion energy = 1424.370778797180
Numeric. integr. density = 132.000040335934
Total iterative time = 68.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000010 -0.000007 0.000035
2 C -2.405233 -1.118826 0.237380 0.000014 0.000006 -0.000013
3 C -2.674085 -3.713437 0.108152 -0.000002 0.000003 -0.000005
4 C -0.605817 -5.202417 -0.539138 0.000001 0.000003 -0.000003
5 C 1.685516 -4.055657 -1.120710 0.000011 0.000000 0.000001
6 C 1.861438 -1.447587 -1.061030 -0.000016 0.000017 -0.000011
7 H -4.473432 -4.574200 0.525351 -0.000003 -0.000005 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000003 0.000002 -0.000005
9 N 0.181846 2.774285 -0.202992 -0.000111 -0.000155 0.000045
10 C -0.743164 4.521807 -2.123090 0.001866 0.001360 -0.000290
11 N 0.866657 3.761715 2.122589 -0.000003 -0.000004 0.000012
12 N -4.688143 0.308258 1.018391 0.000044 0.000034 0.000026
13 O -0.954017 -7.736039 -0.581858 0.000007 -0.000005 0.000030
14 N 4.323535 -0.368006 -1.828193 0.000029 -0.000047 0.000039
15 H -2.511287 5.401200 -1.542221 0.000162 0.000206 -0.000028
16 H -1.014916 3.439252 -3.844948 0.000016 0.000003 -0.000019
17 H 0.656859 5.973249 -2.465691 -0.001936 -0.001410 0.000282
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 29144.3 date: Fri Apr 6 20:57:19 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29599E-07
Largest S eigenvalue : 6.10967E-06
Time after variat. SCF: 27840.4
Time prior to 1st pass: 27840.4
Total DFT energy = -1015.931792342193
One electron energy = -4216.842104369593
Coulomb energy = 1904.442067606627
Exchange-Corr. energy = -127.864274546235
Nuclear repulsion energy = 1424.332518967007
Numeric. integr. density = 132.000040084167
Total iterative time = 112.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000008 -0.000006 0.000054
2 C -2.405233 -1.118826 0.237380 0.000014 0.000010 -0.000012
3 C -2.674085 -3.713437 0.108152 -0.000003 -0.000005 -0.000005
4 C -0.605817 -5.202417 -0.539138 0.000006 0.000006 -0.000004
5 C 1.685516 -4.055657 -1.120710 0.000008 0.000002 0.000002
6 C 1.861438 -1.447587 -1.061030 -0.000010 0.000007 -0.000012
7 H -4.473432 -4.574200 0.525351 -0.000003 -0.000005 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000003 0.000001 -0.000005
9 N 0.181846 2.774285 -0.202992 -0.000080 -0.000219 0.000083
10 C -0.743164 4.521807 -2.123090 -0.001292 -0.001760 0.000296
11 N 0.866657 3.761715 2.122589 -0.000009 -0.000042 -0.000019
12 N -4.688143 0.308258 1.018391 0.000003 -0.000013 0.000005
13 O -0.954017 -7.736039 -0.581858 0.000006 -0.000006 0.000030
14 N 4.323535 -0.368006 -1.828193 -0.000003 -0.000009 0.000017
15 H -2.511287 5.401200 -1.542221 0.000086 0.000112 -0.000027
16 H -1.014916 3.439252 -3.844948 -0.000106 -0.000102 0.000023
17 H 0.666859 5.983249 -2.465691 0.001399 0.001978 -0.000374
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 29325.7 date: Fri Apr 6 21:00:20 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29749E-07
Largest S eigenvalue : 6.10980E-06
Time after variat. SCF: 28014.1
Time prior to 1st pass: 28014.1
Total DFT energy = -1015.931789742202
One electron energy = -4216.950516948359
Coulomb energy = 1904.498976235617
Exchange-Corr. energy = -127.867024369941
Nuclear repulsion energy = 1424.386775340481
Numeric. integr. density = 132.000039473071
Total iterative time = 68.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000010 0.000000 -0.000018
2 C -2.405233 -1.118826 0.237380 0.000009 0.000016 -0.000012
3 C -2.674085 -3.713437 0.108152 -0.000001 0.000006 -0.000001
4 C -0.605817 -5.202417 -0.539138 -0.000001 -0.000003 -0.000003
5 C 1.685516 -4.055657 -1.120710 0.000014 0.000002 0.000001
6 C 1.861438 -1.447587 -1.061030 -0.000011 0.000014 -0.000012
7 H -4.473432 -4.574200 0.525351 -0.000004 -0.000004 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000001 0.000002 -0.000005
9 N 0.181846 2.774285 -0.202992 0.000101 0.000188 -0.000053
10 C -0.743164 4.521807 -2.123090 0.001314 0.001770 -0.000291
11 N 0.866657 3.761715 2.122589 0.000007 0.000017 0.000023
12 N -4.688143 0.308258 1.018391 0.000046 0.000064 0.000039
13 O -0.954017 -7.736039 -0.581858 0.000007 0.000001 0.000031
14 N 4.323535 -0.368006 -1.828193 0.000037 -0.000033 0.000021
15 H -2.511287 5.401200 -1.542221 -0.000106 -0.000099 0.000027
16 H -1.014916 3.439252 -3.844948 0.000099 0.000094 -0.000041
17 H 0.666859 5.963249 -2.465691 -0.001417 -0.001972 0.000379
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 29463.5 date: Fri Apr 6 21:02:38 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29594E-07
Largest S eigenvalue : 6.10988E-06
Time after variat. SCF: 28143.9
Time prior to 1st pass: 28143.9
Total DFT energy = -1015.931797924225
One electron energy = -4216.922256027938
Coulomb energy = 1904.482373694188
Exchange-Corr. energy = -127.866245464435
Nuclear repulsion energy = 1424.374329873960
Numeric. integr. density = 132.000039828169
Total iterative time = 46.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000025 -0.000041 -0.000010
2 C -2.405233 -1.118826 0.237380 0.000058 0.000027 -0.000007
3 C -2.674085 -3.713437 0.108152 -0.000014 0.000020 0.000002
4 C -0.605817 -5.202417 -0.539138 -0.000022 0.000026 -0.000003
5 C 1.685516 -4.055657 -1.120710 -0.000006 0.000021 0.000009
6 C 1.861438 -1.447587 -1.061030 -0.000020 0.000019 -0.000006
7 H -4.473432 -4.574200 0.525351 0.000029 0.000007 -0.000012
8 H 3.334902 -5.149928 -1.622861 0.000014 -0.000009 -0.000008
9 N 0.181846 2.774285 -0.202992 0.000071 0.000291 -0.000130
10 C -0.743164 4.521807 -2.123090 0.000290 0.000229 -0.000524
11 N 0.866657 3.761715 2.122589 0.000078 -0.000320 0.000109
12 N -4.688143 0.308258 1.018391 -0.000182 -0.000250 -0.000100
13 O -0.954017 -7.736039 -0.581858 0.000001 -0.000008 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.000143 0.000222 -0.000109
15 H -2.511287 5.401200 -1.542221 0.000062 0.000074 -0.000002
16 H -1.014916 3.439252 -3.844948 -0.000191 -0.000178 0.000075
17 H 0.666859 5.973249 -2.455691 -0.000287 -0.000372 0.000586
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 29580.1 date: Fri Apr 6 21:04:35 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29754E-07
Largest S eigenvalue : 6.10959E-06
Time after variat. SCF: 28252.0
Time prior to 1st pass: 28252.0
Total DFT energy = -1015.931798153498
One electron energy = -4216.861838693436
Coulomb energy = 1904.450418112707
Exchange-Corr. energy = -127.865233987815
Nuclear repulsion energy = 1424.344856415046
Numeric. integr. density = 132.000039672291
Total iterative time = 46.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000012 -0.000031 0.000045
2 C -2.405233 -1.118826 0.237380 0.000060 0.000019 -0.000011
3 C -2.674085 -3.713437 0.108152 -0.000020 0.000018 0.000001
4 C -0.605817 -5.202417 -0.539138 -0.000026 0.000027 0.000000
5 C 1.685516 -4.055657 -1.120710 -0.000007 0.000019 0.000009
6 C 1.861438 -1.447587 -1.061030 -0.000017 0.000024 -0.000007
7 H -4.473432 -4.574200 0.525351 0.000029 0.000006 -0.000012
8 H 3.334902 -5.149928 -1.622861 0.000019 -0.000012 -0.000010
9 N 0.181846 2.774285 -0.202992 -0.000143 -0.000168 0.000092
10 C -0.743164 4.521807 -2.123090 -0.000266 -0.000275 0.000511
11 N 0.866657 3.761715 2.122589 0.000021 -0.000426 0.000023
12 N -4.688143 0.308258 1.018391 -0.000184 -0.000260 -0.000101
13 O -0.954017 -7.736039 -0.581858 0.000000 -0.000012 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.000155 0.000253 -0.000126
15 H -2.511287 5.401200 -1.542221 -0.000090 -0.000056 0.000017
16 H -1.014916 3.439252 -3.844948 0.000190 0.000199 -0.000041
17 H 0.666859 5.973249 -2.475691 0.000285 0.000393 -0.000582
18 O 6.213387 -1.487454 -1.118056 0.000000 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 29696.5 date: Fri Apr 6 21:06:31 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29570E-07
Largest S eigenvalue : 6.11060E-06
Time after variat. SCF: 28360.3
Time prior to 1st pass: 28360.3
Total DFT energy = -1015.931778615337
One electron energy = -4216.448453268141
Coulomb energy = 1904.242933555123
Exchange-Corr. energy = -127.861789765770
Nuclear repulsion energy = 1424.135530863450
Numeric. integr. density = 132.000040659879
Total iterative time = 112.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000009 -0.000111 0.000010
2 C -2.405233 -1.118826 0.237380 -0.000004 0.000025 0.000005
3 C -2.674085 -3.713437 0.108152 -0.000009 0.000006 -0.000002
4 C -0.605817 -5.202417 -0.539138 0.000006 0.000023 0.000001
5 C 1.685516 -4.055657 -1.120710 -0.000023 0.000042 -0.000009
6 C 1.861438 -1.447587 -1.061030 -0.000659 0.000220 -0.000087
7 H -4.473432 -4.574200 0.525351 0.000000 -0.000005 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000016 -0.000020 -0.000008
9 N 0.181846 2.774285 -0.202992 -0.000008 0.000030 0.000019
10 C -0.743164 4.521807 -2.123090 0.000005 -0.000006 0.000005
11 N 0.866657 3.761715 2.122589 -0.000021 -0.000062 -0.000067
12 N -4.688143 0.308258 1.018391 0.000019 -0.000014 0.000014
13 O -0.954017 -7.736039 -0.581858 0.000005 -0.000029 0.000029
14 N 4.323535 -0.368006 -1.828193 -0.004150 0.001482 -0.000878
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000001
16 H -1.014916 3.439252 -3.844948 0.000003 0.000001 0.000009
17 H 0.666859 5.973249 -2.465691 -0.000004 -0.000001 0.000001
18 O 6.223387 -1.487454 -1.118056 0.004748 -0.002067 0.001311
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 29878.6 date: Fri Apr 6 21:09:33 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29777E-07
Largest S eigenvalue : 6.10887E-06
Time after variat. SCF: 28534.0
Time prior to 1st pass: 28534.0
Total DFT energy = -1015.931778046857
One electron energy = -4217.341090384279
Coulomb energy = 1904.694533894648
Exchange-Corr. energy = -127.869636425581
Nuclear repulsion energy = 1424.584414868355
Numeric. integr. density = 132.000038825410
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000014 0.000093 0.000030
2 C -2.405233 -1.118826 0.237380 0.000028 0.000006 -0.000028
3 C -2.674085 -3.713437 0.108152 0.000003 -0.000006 -0.000003
4 C -0.605817 -5.202417 -0.539138 0.000000 -0.000019 -0.000010
5 C 1.685516 -4.055657 -1.120710 0.000043 -0.000028 0.000014
6 C 1.861438 -1.447587 -1.061030 0.000655 -0.000208 0.000063
7 H -4.473432 -4.574200 0.525351 -0.000005 -0.000004 -0.000006
8 H 3.334902 -5.149928 -1.622861 0.000013 0.000023 -0.000002
9 N 0.181846 2.774285 -0.202992 -0.000003 -0.000008 -0.000027
10 C -0.743164 4.521807 -2.123090 -0.000006 0.000000 -0.000003
11 N 0.866657 3.761715 2.122589 0.000026 -0.000047 0.000073
12 N -4.688143 0.308258 1.018391 -0.000013 0.000007 0.000004
13 O -0.954017 -7.736039 -0.581858 0.000007 0.000023 0.000032
14 N 4.323535 -0.368006 -1.828193 0.004268 -0.001537 0.000932
15 H -2.511287 5.401200 -1.542221 -0.000004 0.000002 0.000000
16 H -1.014916 3.439252 -3.844948 -0.000005 -0.000001 -0.000001
17 H 0.666859 5.973249 -2.465691 -0.000001 0.000006 0.000002
18 O 6.203387 -1.487454 -1.118056 -0.004879 0.002154 -0.001368
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 30060.3 date: Fri Apr 6 21:12:35 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29600E-07
Largest S eigenvalue : 6.11788E-06
Time after variat. SCF: 28707.7
Time prior to 1st pass: 28707.7
Total DFT energy = -1015.931790670839
One electron energy = -4217.068238471138
Coulomb energy = 1904.556202566029
Exchange-Corr. energy = -127.867889756881
Nuclear repulsion energy = 1424.448134991150
Numeric. integr. density = 132.000035235819
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000021 -0.000029 0.000017
2 C -2.405233 -1.118826 0.237380 -0.000008 0.000020 -0.000008
3 C -2.674085 -3.713437 0.108152 -0.000008 0.000001 0.000002
4 C -0.605817 -5.202417 -0.539138 0.000017 0.000023 -0.000009
5 C 1.685516 -4.055657 -1.120710 -0.000028 -0.000054 -0.000002
6 C 1.861438 -1.447587 -1.061030 0.000057 0.000177 0.000014
7 H -4.473432 -4.574200 0.525351 -0.000004 -0.000003 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000020 0.000021 -0.000001
9 N 0.181846 2.774285 -0.202992 0.000008 0.000003 -0.000016
10 C -0.743164 4.521807 -2.123090 -0.000002 -0.000001 0.000006
11 N 0.866657 3.761715 2.122589 0.000005 -0.000040 0.000026
12 N -4.688143 0.308258 1.018391 0.000008 -0.000018 0.000005
13 O -0.954017 -7.736039 -0.581858 0.000004 0.000000 0.000030
14 N 4.323535 -0.368006 -1.828193 0.001473 -0.001883 0.000702
15 H -2.511287 5.401200 -1.542221 -0.000003 0.000001 -0.000002
16 H -1.014916 3.439252 -3.844948 -0.000007 -0.000001 0.000001
17 H 0.666859 5.973249 -2.465691 -0.000003 0.000008 0.000003
18 O 6.213387 -1.477454 -1.118056 -0.002142 0.002223 -0.001254
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 30242.5 date: Fri Apr 6 21:15:37 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29746E-07
Largest S eigenvalue : 6.10154E-06
Time after variat. SCF: 28881.2
Time prior to 1st pass: 28881.2
Total DFT energy = -1015.931791763961
One electron energy = -4216.720206685346
Coulomb energy = 1904.380966705264
Exchange-Corr. energy = -127.863488142092
Nuclear repulsion energy = 1424.270936358212
Numeric. integr. density = 132.000044161337
Total iterative time = 111.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000026 0.000012 0.000024
2 C -2.405233 -1.118826 0.237380 0.000027 0.000011 -0.000016
3 C -2.674085 -3.713437 0.108152 0.000004 -0.000007 -0.000008
4 C -0.605817 -5.202417 -0.539138 -0.000005 -0.000019 -0.000002
5 C 1.685516 -4.055657 -1.120710 0.000049 0.000068 0.000007
6 C 1.861438 -1.447587 -1.061030 -0.000073 -0.000167 -0.000040
7 H -4.473432 -4.574200 0.525351 -0.000003 -0.000007 -0.000005
8 H 3.334902 -5.149928 -1.622861 0.000013 -0.000017 -0.000008
9 N 0.181846 2.774285 -0.202992 -0.000017 0.000011 0.000007
10 C -0.743164 4.521807 -2.123090 0.000000 -0.000003 -0.000004
11 N 0.866657 3.761715 2.122589 -0.000005 -0.000031 -0.000026
12 N -4.688143 0.308258 1.018391 0.000003 0.000019 0.000018
13 O -0.954017 -7.736039 -0.581858 0.000009 -0.000004 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.001429 0.001873 -0.000670
15 H -2.511287 5.401200 -1.542221 -0.000001 0.000001 0.000004
16 H -1.014916 3.439252 -3.844948 0.000004 0.000000 0.000005
17 H 0.666859 5.973249 -2.465691 -0.000001 -0.000003 0.000001
18 O 6.213387 -1.497454 -1.118056 0.002088 -0.002202 0.001225
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 30425.3 date: Fri Apr 6 21:18:40 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29691E-07
Largest S eigenvalue : 6.11276E-06
Time after variat. SCF: 29055.3
Time prior to 1st pass: 29055.3
Total DFT energy = -1015.931796668991
One electron energy = -4216.832093237137
Coulomb energy = 1904.437232124502
Exchange-Corr. energy = -127.864214886187
Nuclear repulsion energy = 1424.327279329831
Numeric. integr. density = 132.000038660937
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000005 -0.000019 0.000037
2 C -2.405233 -1.118826 0.237380 0.000012 0.000029 -0.000023
3 C -2.674085 -3.713437 0.108152 0.000005 -0.000011 -0.000004
4 C -0.605817 -5.202417 -0.539138 -0.000007 0.000001 -0.000009
5 C 1.685516 -4.055657 -1.120710 0.000042 0.000025 0.000006
6 C 1.861438 -1.447587 -1.061030 -0.000050 0.000028 0.000178
7 H -4.473432 -4.574200 0.525351 -0.000004 -0.000005 -0.000005
8 H 3.334902 -5.149928 -1.622861 0.000001 0.000002 -0.000003
9 N 0.181846 2.774285 -0.202992 -0.000016 0.000018 0.000024
10 C -0.743164 4.521807 -2.123090 0.000001 -0.000006 -0.000001
11 N 0.866657 3.761715 2.122589 -0.000011 -0.000025 -0.000042
12 N -4.688143 0.308258 1.018391 0.000000 0.000006 0.000010
13 O -0.954017 -7.736039 -0.581858 0.000009 0.000000 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.000867 0.000679 -0.001176
15 H -2.511287 5.401200 -1.542221 -0.000002 -0.000001 0.000003
16 H -1.014916 3.439252 -3.844948 0.000003 0.000000 0.000003
17 H 0.666859 5.973249 -2.465691 0.000000 -0.000003 0.000001
18 O 6.213387 -1.487454 -1.108056 0.001341 -0.001234 0.001090
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 30607.2 date: Fri Apr 6 21:21:42 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29654E-07
Largest S eigenvalue : 6.10665E-06
Time after variat. SCF: 29228.6
Time prior to 1st pass: 29228.6
Total DFT energy = -1015.931797007669
One electron energy = -4216.955826053862
Coulomb energy = 1904.499754896070
Exchange-Corr. energy = -127.867154478498
Nuclear repulsion energy = 1424.391428628620
Numeric. integr. density = 132.000040846274
Total iterative time = 111.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000001 0.000003 0.000004
2 C -2.405233 -1.118826 0.237380 0.000005 0.000002 -0.000001
3 C -2.674085 -3.713437 0.108152 -0.000009 0.000004 -0.000002
4 C -0.605817 -5.202417 -0.539138 0.000020 0.000002 -0.000001
5 C 1.685516 -4.055657 -1.120710 -0.000022 -0.000012 -0.000002
6 C 1.861438 -1.447587 -1.061030 0.000035 -0.000021 -0.000204
7 H -4.473432 -4.574200 0.525351 -0.000003 -0.000004 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000009 0.000003 -0.000006
9 N 0.181846 2.774285 -0.202992 0.000007 -0.000006 -0.000034
10 C -0.743164 4.521807 -2.123090 -0.000003 0.000003 0.000003
11 N 0.866657 3.761715 2.122589 0.000009 -0.000034 0.000039
12 N -4.688143 0.308258 1.018391 0.000005 -0.000011 0.000010
13 O -0.954017 -7.736039 -0.581858 0.000004 -0.000004 0.000030
14 N 4.323535 -0.368006 -1.828193 0.000878 -0.000681 0.001185
15 H -2.511287 5.401200 -1.542221 -0.000002 0.000002 -0.000002
16 H -1.014916 3.439252 -3.844948 -0.000005 -0.000002 0.000003
17 H 0.666859 5.973249 -2.465691 -0.000005 0.000007 0.000002
18 O 6.213387 -1.487454 -1.128056 -0.001354 0.001249 -0.001087
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 30789.2 date: Fri Apr 6 21:24:44 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29531E-07
Largest S eigenvalue : 6.11070E-06
Time after variat. SCF: 29402.2
Time prior to 1st pass: 29402.2
Total DFT energy = -1015.931796107228
One electron energy = -4216.708478253977
Coulomb energy = 1904.375236531012
Exchange-Corr. energy = -127.865693958155
Nuclear repulsion energy = 1424.267139573892
Numeric. integr. density = 132.000038528230
Total iterative time = 111.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000009 -0.000010 0.000032
2 C -2.405233 -1.118826 0.237380 0.000022 0.000023 -0.000016
3 C -2.674085 -3.713437 0.108152 0.000001 -0.000019 -0.000003
4 C -0.605817 -5.202417 -0.539138 -0.000007 0.000001 -0.000012
5 C 1.685516 -4.055657 -1.120710 -0.000036 0.000025 0.000030
6 C 1.861438 -1.447587 -1.061030 0.000059 -0.000305 0.000176
7 H -4.473432 -4.574200 0.525351 0.000000 -0.000003 -0.000007
8 H 3.334902 -5.149928 -1.622861 -0.000001 -0.000003 -0.000001
9 N 0.181846 2.774285 -0.202992 -0.000055 0.000024 0.000048
10 C -0.743164 4.521807 -2.123090 -0.000001 -0.000009 0.000007
11 N 0.866657 3.761715 2.122589 -0.000023 -0.000047 -0.000031
12 N -4.688143 0.308258 1.018391 0.000006 -0.000016 0.000004
13 O -0.954017 -7.736039 -0.581858 0.000002 -0.000016 0.000029
14 N 4.323535 -0.368006 -1.828193 -0.001306 -0.000253 0.000197
15 H -2.511287 5.401200 -1.542221 0.000000 0.000001 0.000002
16 H -1.014916 3.439252 -3.844948 -0.000001 -0.000001 0.000007
17 H 0.666859 5.973249 -2.465691 -0.000003 0.000006 0.000002
18 O 6.213387 -1.487454 -1.118056 0.000131 0.000691 -0.000469
19 O 4.301704 1.508684 -3.170419 0.001218 -0.000137 0.000011
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 19 xyz: 1(-) wall time: 30970.9 date: Fri Apr 6 21:27:46 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29814E-07
Largest S eigenvalue : 6.10877E-06
Time after variat. SCF: 29574.2
Time prior to 1st pass: 29574.2
Total DFT energy = -1015.931796224927
One electron energy = -4217.080040251499
Coulomb energy = 1904.562208356673
Exchange-Corr. energy = -127.865678191836
Nuclear repulsion energy = 1424.451713861735
Numeric. integr. density = 132.000040983955
Total iterative time = 112.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000016 -0.000006 0.000008
2 C -2.405233 -1.118826 0.237380 -0.000003 0.000008 -0.000008
3 C -2.674085 -3.713437 0.108152 -0.000005 0.000014 -0.000002
4 C -0.605817 -5.202417 -0.539138 0.000019 0.000003 0.000002
5 C 1.685516 -4.055657 -1.120710 0.000054 -0.000011 -0.000025
6 C 1.861438 -1.447587 -1.061030 -0.000073 0.000314 -0.000203
7 H -4.473432 -4.574200 0.525351 -0.000007 -0.000006 -0.000004
8 H 3.334902 -5.149928 -1.622861 -0.000006 0.000007 -0.000008
9 N 0.181846 2.774285 -0.202992 0.000045 -0.000011 -0.000057
10 C -0.743164 4.521807 -2.123090 0.000000 0.000005 -0.000005
11 N 0.866657 3.761715 2.122589 0.000021 -0.000015 0.000026
12 N -4.688143 0.308258 1.018391 0.000001 0.000013 0.000017
13 O -0.954017 -7.736039 -0.581858 0.000010 0.000012 0.000032
14 N 4.323535 -0.368006 -1.828193 0.001303 0.000255 -0.000180
15 H -2.511287 5.401200 -1.542221 -0.000003 0.000000 -0.000001
16 H -1.014916 3.439252 -3.844948 -0.000001 0.000000 0.000000
17 H 0.666859 5.973249 -2.465691 -0.000002 -0.000002 0.000002
18 O 6.213387 -1.487454 -1.118056 -0.000132 -0.000685 0.000463
19 O 4.281704 1.508684 -3.170419 -0.001225 0.000127 -0.000001
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 19 xyz: 2(+) wall time: 31152.6 date: Fri Apr 6 21:30:47 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29699E-07
Largest S eigenvalue : 6.10815E-06
Time after variat. SCF: 29747.8
Time prior to 1st pass: 29747.8
Total DFT energy = -1015.931779665586
One electron energy = -4216.630254579783
Coulomb energy = 1904.337029298331
Exchange-Corr. energy = -127.861885327872
Nuclear repulsion energy = 1424.223330943739
Numeric. integr. density = 132.000037289796
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000012 -0.000089 0.000015
2 C -2.405233 -1.118826 0.237380 -0.000010 0.000009 -0.000021
3 C -2.674085 -3.713437 0.108152 -0.000006 -0.000001 0.000002
4 C -0.605817 -5.202417 -0.539138 -0.000008 0.000008 -0.000022
5 C 1.685516 -4.055657 -1.120710 -0.000013 0.000032 0.000003
6 C 1.861438 -1.447587 -1.061030 -0.000221 -0.000260 0.000329
7 H -4.473432 -4.574200 0.525351 0.000000 -0.000002 -0.000004
8 H 3.334902 -5.149928 -1.622861 0.000002 0.000007 0.000013
9 N 0.181846 2.774285 -0.202992 0.000065 -0.000005 -0.000057
10 C -0.743164 4.521807 -2.123090 -0.000004 0.000003 0.000003
11 N 0.866657 3.761715 2.122589 0.000021 -0.000052 0.000069
12 N -4.688143 0.308258 1.018391 0.000001 -0.000042 -0.000008
13 O -0.954017 -7.736039 -0.581858 0.000003 -0.000007 0.000030
14 N 4.323535 -0.368006 -1.828193 -0.000149 -0.003693 0.002084
15 H -2.511287 5.401200 -1.542221 -0.000003 0.000004 -0.000005
16 H -1.014916 3.439252 -3.844948 -0.000009 -0.000004 0.000001
17 H 0.666859 5.973249 -2.465691 -0.000005 0.000015 0.000002
18 O 6.213387 -1.487454 -1.118056 0.000471 -0.000473 0.000515
19 O 4.291704 1.518684 -3.170419 -0.000132 0.004448 -0.002908
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 19 xyz: 2(-) wall time: 31334.6 date: Fri Apr 6 21:33:49 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29649E-07
Largest S eigenvalue : 6.11130E-06
Time after variat. SCF: 29921.3
Time prior to 1st pass: 29921.3
Total DFT energy = -1015.931779933808
One electron energy = -4217.158940767687
Coulomb energy = 1904.600360519279
Exchange-Corr. energy = -127.869562778910
Nuclear repulsion energy = 1424.496363093510
Numeric. integr. density = 132.000042105776
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000008 0.000069 0.000026
2 C -2.405233 -1.118826 0.237380 0.000036 0.000022 -0.000002
3 C -2.674085 -3.713437 0.108152 0.000001 -0.000001 -0.000008
4 C -0.605817 -5.202417 -0.539138 0.000017 -0.000001 0.000012
5 C 1.685516 -4.055657 -1.120710 0.000032 -0.000017 0.000002
6 C 1.861438 -1.447587 -1.061030 0.000203 0.000274 -0.000359
7 H -4.473432 -4.574200 0.525351 -0.000006 -0.000007 -0.000007
8 H 3.334902 -5.149928 -1.622861 -0.000007 -0.000004 -0.000022
9 N 0.181846 2.774285 -0.202992 -0.000075 0.000024 0.000049
10 C -0.743164 4.521807 -2.123090 0.000002 -0.000008 -0.000001
11 N 0.866657 3.761715 2.122589 -0.000017 -0.000049 -0.000064
12 N -4.688143 0.308258 1.018391 0.000009 0.000040 0.000028
13 O -0.954017 -7.736039 -0.581858 0.000009 0.000001 0.000031
14 N 4.323535 -0.368006 -1.828193 0.000139 0.003822 -0.002178
15 H -2.511287 5.401200 -1.542221 -0.000001 -0.000003 0.000006
16 H -1.014916 3.439252 -3.844948 0.000007 0.000004 0.000006
17 H 0.666859 5.973249 -2.465691 0.000001 -0.000010 0.000001
18 O 6.213387 -1.487454 -1.118056 -0.000470 0.000477 -0.000524
19 O 4.291704 1.498684 -3.170419 0.000128 -0.004583 0.003033
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 19 xyz: 3(+) wall time: 31516.7 date: Fri Apr 6 21:36:51 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29826E-07
Largest S eigenvalue : 6.10836E-06
Time after variat. SCF: 30094.4
Time prior to 1st pass: 30094.4
Total DFT energy = -1015.931790106953
One electron energy = -4217.213579920437
Coulomb energy = 1904.628600928227
Exchange-Corr. energy = -127.868521735432
Nuclear repulsion energy = 1424.521710620689
Numeric. integr. density = 132.000038682366
Total iterative time = 111.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000017 -0.000001 0.000027
2 C -2.405233 -1.118826 0.237380 0.000019 0.000024 -0.000018
3 C -2.674085 -3.713437 0.108152 0.000000 0.000000 -0.000003
4 C -0.605817 -5.202417 -0.539138 -0.000001 0.000010 -0.000002
5 C 1.685516 -4.055657 -1.120710 0.000066 -0.000007 0.000002
6 C 1.861438 -1.447587 -1.061030 0.000098 0.000356 -0.000035
7 H -4.473432 -4.574200 0.525351 -0.000006 -0.000007 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000009 -0.000007 -0.000010
9 N 0.181846 2.774285 -0.202992 0.000031 -0.000004 -0.000019
10 C -0.743164 4.521807 -2.123090 -0.000013 -0.000001 -0.000010
11 N 0.866657 3.761715 2.122589 0.000001 -0.000030 -0.000015
12 N -4.688143 0.308258 1.018391 0.000011 0.000023 0.000019
13 O -0.954017 -7.736039 -0.581858 0.000012 0.000003 0.000029
14 N 4.323535 -0.368006 -1.828193 0.000178 0.002163 -0.002256
15 H -2.511287 5.401200 -1.542221 0.000000 0.000000 0.000005
16 H -1.014916 3.439252 -3.844948 0.000007 0.000003 0.000007
17 H 0.666859 5.973249 -2.465691 -0.000001 -0.000005 0.000001
18 O 6.213387 -1.487454 -1.118056 -0.000366 0.000523 -0.000105
19 O 4.291704 1.508684 -3.160419 0.000001 -0.003014 0.002423
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 19 xyz: 3(-) wall time: 31698.6 date: Fri Apr 6 21:39:53 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29522E-07
Largest S eigenvalue : 6.11107E-06
Time after variat. SCF: 30267.8
Time prior to 1st pass: 30267.8
Total DFT energy = -1015.931790494092
One electron energy = -4216.574945930327
Coulomb energy = 1904.308573646548
Exchange-Corr. energy = -127.862885157209
Nuclear repulsion energy = 1424.197466946896
Numeric. integr. density = 132.000040802821
Total iterative time = 111.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000021 -0.000017 0.000014
2 C -2.405233 -1.118826 0.237380 0.000004 0.000007 -0.000006
3 C -2.674085 -3.713437 0.108152 -0.000004 -0.000003 -0.000003
4 C -0.605817 -5.202417 -0.539138 0.000011 -0.000005 -0.000008
5 C 1.685516 -4.055657 -1.120710 -0.000046 0.000020 0.000002
6 C 1.861438 -1.447587 -1.061030 -0.000115 -0.000341 0.000012
7 H -4.473432 -4.574200 0.525351 -0.000001 -0.000003 -0.000005
8 H 3.334902 -5.149928 -1.622861 0.000004 0.000010 0.000001
9 N 0.181846 2.774285 -0.202992 -0.000039 0.000020 0.000012
10 C -0.743164 4.521807 -2.123090 0.000011 -0.000003 0.000013
11 N 0.866657 3.761715 2.122589 -0.000001 -0.000051 0.000014
12 N -4.688143 0.308258 1.018391 0.000004 -0.000018 0.000005
13 O -0.954017 -7.736039 -0.581858 0.000000 -0.000009 0.000032
14 N 4.323535 -0.368006 -1.828193 -0.000180 -0.002091 0.002242
15 H -2.511287 5.401200 -1.542221 -0.000003 0.000002 -0.000004
16 H -1.014916 3.439252 -3.844948 -0.000009 -0.000003 0.000000
17 H 0.666859 5.973249 -2.465691 -0.000003 0.000010 0.000003
18 O 6.213387 -1.487454 -1.118056 0.000363 -0.000516 0.000103
19 O 4.291704 1.508684 -3.180419 -0.000007 0.002931 -0.002391
20 O 1.501945 2.240953 3.748335 0.000000 0.000000 0.000000
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 20 xyz: 1(+) wall time: 31880.2 date: Fri Apr 6 21:42:55 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29642E-07
Largest S eigenvalue : 6.11055E-06
Time after variat. SCF: 30441.2
Time prior to 1st pass: 30441.2
Total DFT energy = -1015.931797759619
One electron energy = -4216.721346478284
Coulomb energy = 1904.381771635861
Exchange-Corr. energy = -127.864349665592
Nuclear repulsion energy = 1424.272126748395
Numeric. integr. density = 132.000038172391
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000002 0.000029 0.000018
2 C -2.405233 -1.118826 0.237380 0.000006 0.000004 -0.000015
3 C -2.674085 -3.713437 0.108152 -0.000003 0.000004 -0.000004
4 C -0.605817 -5.202417 -0.539138 0.000014 0.000006 -0.000007
5 C 1.685516 -4.055657 -1.120710 0.000008 -0.000007 0.000006
6 C 1.861438 -1.447587 -1.061030 -0.000016 0.000003 -0.000013
7 H -4.473432 -4.574200 0.525351 -0.000003 -0.000004 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000005 0.000001 -0.000005
9 N 0.181846 2.774285 -0.202992 0.000058 0.000098 -0.000324
10 C -0.743164 4.521807 -2.123090 0.000047 -0.000021 -0.000030
11 N 0.866657 3.761715 2.122589 -0.001210 0.000574 -0.000834
12 N -4.688143 0.308258 1.018391 0.000014 0.000016 0.000018
13 O -0.954017 -7.736039 -0.581858 0.000006 -0.000007 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.000017 0.000014 -0.000013
15 H -2.511287 5.401200 -1.542221 -0.000002 -0.000002 0.000010
16 H -1.014916 3.439252 -3.844948 -0.000001 0.000011 -0.000007
17 H 0.666859 5.973249 -2.465691 -0.000009 0.000002 -0.000010
18 O 6.213387 -1.487454 -1.118056 0.000014 -0.000003 0.000008
19 O 4.291704 1.508684 -3.170419 0.000006 -0.000013 0.000005
20 O 1.511945 2.240953 3.748335 0.000847 -0.000908 0.001255
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 20 xyz: 1(-) wall time: 32062.0 date: Fri Apr 6 21:45:57 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29706E-07
Largest S eigenvalue : 6.10894E-06
Time after variat. SCF: 30614.4
Time prior to 1st pass: 30614.4
Total DFT energy = -1015.931798389587
One electron energy = -4217.066627454880
Coulomb energy = 1904.555258712665
Exchange-Corr. energy = -127.867043953488
Nuclear repulsion energy = 1424.446614306116
Numeric. integr. density = 132.000041342348
Total iterative time = 112.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000006 -0.000044 0.000023
2 C -2.405233 -1.118826 0.237380 0.000014 0.000026 -0.000009
3 C -2.674085 -3.713437 0.108152 -0.000002 -0.000008 -0.000001
4 C -0.605817 -5.202417 -0.539138 -0.000004 -0.000001 -0.000002
5 C 1.685516 -4.055657 -1.120710 0.000010 0.000019 -0.000001
6 C 1.861438 -1.447587 -1.061030 0.000000 0.000007 -0.000012
7 H -4.473432 -4.574200 0.525351 -0.000003 -0.000005 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000001 0.000003 -0.000004
9 N 0.181846 2.774285 -0.202992 -0.000070 -0.000087 0.000316
10 C -0.743164 4.521807 -2.123090 -0.000049 0.000017 0.000033
11 N 0.866657 3.761715 2.122589 0.001197 -0.000635 0.000823
12 N -4.688143 0.308258 1.018391 -0.000009 -0.000024 0.000001
13 O -0.954017 -7.736039 -0.581858 0.000006 0.000002 0.000030
14 N 4.323535 -0.368006 -1.828193 0.000022 -0.000009 0.000027
15 H -2.511287 5.401200 -1.542221 -0.000001 0.000003 -0.000009
16 H -1.014916 3.439252 -3.844948 -0.000001 -0.000011 0.000015
17 H 0.666859 5.973249 -2.465691 0.000004 0.000002 0.000014
18 O 6.213387 -1.487454 -1.118056 -0.000019 0.000008 -0.000012
19 O 4.291704 1.508684 -3.170419 -0.000014 0.000003 0.000004
20 O 1.491945 2.240953 3.748335 -0.000838 0.000922 -0.001272
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 20 xyz: 2(+) wall time: 32244.1 date: Fri Apr 6 21:48:59 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29671E-07
Largest S eigenvalue : 6.10709E-06
Time after variat. SCF: 30788.3
Time prior to 1st pass: 30788.3
Total DFT energy = -1015.931785301970
One electron energy = -4216.988176923839
Coulomb energy = 1904.515345670754
Exchange-Corr. energy = -127.868707474996
Nuclear repulsion energy = 1424.409753426111
Numeric. integr. density = 132.000039208627
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000008 -0.000064 0.000018
2 C -2.405233 -1.118826 0.237380 0.000006 0.000042 -0.000024
3 C -2.674085 -3.713437 0.108152 0.000012 -0.000006 -0.000008
4 C -0.605817 -5.202417 -0.539138 0.000002 0.000010 0.000003
5 C 1.685516 -4.055657 -1.120710 0.000001 0.000017 0.000004
6 C 1.861438 -1.447587 -1.061030 -0.000007 0.000012 -0.000037
7 H -4.473432 -4.574200 0.525351 -0.000003 -0.000002 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000003 0.000004 -0.000005
9 N 0.181846 2.774285 -0.202992 0.000010 0.000269 0.000188
10 C -0.743164 4.521807 -2.123090 0.000015 -0.000027 -0.000011
11 N 0.866657 3.761715 2.122589 0.000643 -0.002746 0.001521
12 N -4.688143 0.308258 1.018391 0.000020 -0.000008 0.000011
13 O -0.954017 -7.736039 -0.581858 0.000006 -0.000012 0.000028
14 N 4.323535 -0.368006 -1.828193 0.000000 -0.000028 0.000042
15 H -2.511287 5.401200 -1.542221 -0.000009 0.000002 0.000010
16 H -1.014916 3.439252 -3.844948 -0.000001 0.000008 0.000007
17 H 0.666859 5.973249 -2.465691 0.000005 0.000009 -0.000002
18 O 6.213387 -1.487454 -1.118056 -0.000010 0.000010 -0.000015
19 O 4.291704 1.508684 -3.170419 -0.000006 0.000020 -0.000003
20 O 1.501945 2.250953 3.748335 -0.000933 0.003406 -0.002301
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 20 xyz: 2(-) wall time: 32426.7 date: Fri Apr 6 21:52:01 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29677E-07
Largest S eigenvalue : 6.11241E-06
Time after variat. SCF: 30962.4
Time prior to 1st pass: 30962.4
Total DFT energy = -1015.931785665532
One electron energy = -4216.801301977229
Coulomb energy = 1904.422596522583
Exchange-Corr. energy = -127.862694125512
Nuclear repulsion energy = 1424.309613914625
Numeric. integr. density = 132.000040269602
Total iterative time = 112.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000004 0.000048 0.000023
2 C -2.405233 -1.118826 0.237380 0.000013 -0.000012 0.000000
3 C -2.674085 -3.713437 0.108152 -0.000016 0.000001 0.000002
4 C -0.605817 -5.202417 -0.539138 0.000010 -0.000006 -0.000013
5 C 1.685516 -4.055657 -1.120710 0.000018 -0.000004 0.000000
6 C 1.861438 -1.447587 -1.061030 -0.000009 -0.000003 0.000012
7 H -4.473432 -4.574200 0.525351 -0.000004 -0.000007 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000004 0.000001 -0.000004
9 N 0.181846 2.774285 -0.202992 -0.000020 -0.000252 -0.000203
10 C -0.743164 4.521807 -2.123090 -0.000018 0.000023 0.000013
11 N 0.866657 3.761715 2.122589 -0.000614 0.002615 -0.001449
12 N -4.688143 0.308258 1.018391 -0.000008 0.000010 0.000012
13 O -0.954017 -7.736039 -0.581858 0.000007 0.000008 0.000033
14 N 4.323535 -0.368006 -1.828193 0.000011 0.000023 -0.000023
15 H -2.511287 5.401200 -1.542221 0.000005 0.000000 -0.000009
16 H -1.014916 3.439252 -3.844948 -0.000002 -0.000009 -0.000002
17 H 0.666859 5.973249 -2.465691 -0.000009 -0.000004 0.000005
18 O 6.213387 -1.487454 -1.118056 -0.000003 -0.000001 0.000009
19 O 4.291704 1.508684 -3.170419 -0.000001 -0.000025 0.000008
20 O 1.501945 2.230953 3.748335 0.000896 -0.003321 0.002199
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 20 xyz: 3(+) wall time: 32608.6 date: Fri Apr 6 21:55:03 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29676E-07
Largest S eigenvalue : 6.11247E-06
Time after variat. SCF: 31136.1
Time prior to 1st pass: 31136.1
Total DFT energy = -1015.931783741106
One electron energy = -4216.468554596898
Coulomb energy = 1904.255170487467
Exchange-Corr. energy = -127.862253920651
Nuclear repulsion energy = 1424.143854288974
Numeric. integr. density = 132.000040055090
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000016 0.000088 -0.000005
2 C -2.405233 -1.118826 0.237380 0.000011 -0.000001 -0.000016
3 C -2.674085 -3.713437 0.108152 -0.000004 -0.000017 -0.000003
4 C -0.605817 -5.202417 -0.539138 0.000004 0.000013 -0.000004
5 C 1.685516 -4.055657 -1.120710 0.000011 0.000001 0.000001
6 C 1.861438 -1.447587 -1.061030 -0.000013 -0.000013 -0.000023
7 H -4.473432 -4.574200 0.525351 -0.000004 -0.000007 -0.000007
8 H 3.334902 -5.149928 -1.622861 -0.000005 0.000001 -0.000005
9 N 0.181846 2.774285 -0.202992 -0.000325 0.000311 -0.000825
10 C -0.743164 4.521807 -2.123090 -0.000032 -0.000075 -0.000016
11 N 0.866657 3.761715 2.122589 -0.000818 0.001492 -0.003018
12 N -4.688143 0.308258 1.018391 0.000031 -0.000001 0.000002
13 O -0.954017 -7.736039 -0.581858 0.000007 -0.000016 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.000024 0.000019 -0.000013
15 H -2.511287 5.401200 -1.542221 -0.000008 0.000006 -0.000020
16 H -1.014916 3.439252 -3.844948 -0.000013 0.000022 -0.000021
17 H 0.666859 5.973249 -2.465691 -0.000002 0.000001 -0.000003
18 O 6.213387 -1.487454 -1.118056 0.000016 -0.000006 0.000011
19 O 4.291704 1.508684 -3.170419 0.000008 -0.000017 0.000007
20 O 1.501945 2.240953 3.758335 0.001234 -0.002194 0.003706
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 20 xyz: 3(-) wall time: 32790.6 date: Fri Apr 6 21:58:05 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29671E-07
Largest S eigenvalue : 6.10698E-06
Time after variat. SCF: 31309.8
Time prior to 1st pass: 31309.8
Total DFT energy = -1015.931783324350
One electron energy = -4217.321167898485
Coulomb energy = 1904.682783456263
Exchange-Corr. energy = -127.869161232966
Nuclear repulsion energy = 1424.575762350839
Numeric. integr. density = 132.000039428663
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000021 -0.000103 0.000047
2 C -2.405233 -1.118826 0.237380 0.000012 0.000032 -0.000008
3 C -2.674085 -3.713437 0.108152 -0.000001 0.000015 -0.000003
4 C -0.605817 -5.202417 -0.539138 0.000006 -0.000008 -0.000005
5 C 1.685516 -4.055657 -1.120710 0.000010 0.000013 0.000003
6 C 1.861438 -1.447587 -1.061030 -0.000006 0.000027 -0.000002
7 H -4.473432 -4.574200 0.525351 -0.000004 -0.000003 -0.000003
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000003 -0.000004
9 N 0.181846 2.774285 -0.202992 0.000325 -0.000307 0.000837
10 C -0.743164 4.521807 -2.123090 0.000031 0.000070 0.000022
11 N 0.866657 3.761715 2.122589 0.000839 -0.001612 0.003056
12 N -4.688143 0.308258 1.018391 -0.000013 0.000009 0.000024
13 O -0.954017 -7.736039 -0.581858 0.000005 0.000009 0.000030
14 N 4.323535 -0.368006 -1.828193 0.000035 -0.000024 0.000032
15 H -2.511287 5.401200 -1.542221 0.000008 -0.000006 0.000021
16 H -1.014916 3.439252 -3.844948 0.000011 -0.000022 0.000030
17 H 0.666859 5.973249 -2.465691 -0.000005 0.000001 0.000007
18 O 6.213387 -1.487454 -1.118056 -0.000029 0.000015 -0.000017
19 O 4.291704 1.508684 -3.170419 -0.000015 0.000011 0.000000
20 O 1.501945 2.240953 3.738335 -0.001274 0.002284 -0.003795
21 O 0.820629 6.056511 2.313719 0.000000 0.000000 0.000000
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 21 xyz: 1(+) wall time: 32972.6 date: Fri Apr 6 22:01:07 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29566E-07
Largest S eigenvalue : 6.10866E-06
Time after variat. SCF: 31483.6
Time prior to 1st pass: 31483.6
Total DFT energy = -1015.931799401463
One electron energy = -4216.847800012945
Coulomb energy = 1904.444991852881
Exchange-Corr. energy = -127.865755442287
Nuclear repulsion energy = 1424.336764200889
Numeric. integr. density = 132.000035336767
Total iterative time = 111.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000071 -0.000008 -0.000025
2 C -2.405233 -1.118826 0.237380 0.000004 0.000024 -0.000008
3 C -2.674085 -3.713437 0.108152 0.000002 -0.000007 -0.000004
4 C -0.605817 -5.202417 -0.539138 0.000008 0.000004 -0.000006
5 C 1.685516 -4.055657 -1.120710 0.000015 0.000001 0.000004
6 C 1.861438 -1.447587 -1.061030 -0.000014 -0.000014 -0.000012
7 H -4.473432 -4.574200 0.525351 -0.000004 -0.000003 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000004 0.000001 -0.000004
9 N 0.181846 2.774285 -0.202992 0.000144 -0.000146 -0.000062
10 C -0.743164 4.521807 -2.123090 -0.000015 -0.000024 0.000006
11 N 0.866657 3.761715 2.122589 -0.000954 0.000033 -0.000153
12 N -4.688143 0.308258 1.018391 -0.000005 0.000001 0.000011
13 O -0.954017 -7.736039 -0.581858 0.000006 -0.000003 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.000006 0.000008 0.000001
15 H -2.511287 5.401200 -1.542221 0.000006 0.000002 0.000007
16 H -1.014916 3.439252 -3.844948 0.000006 -0.000007 0.000001
17 H 0.666859 5.973249 -2.465691 -0.000008 0.000005 -0.000003
18 O 6.213387 -1.487454 -1.118056 0.000004 0.000000 0.000000
19 O 4.291704 1.508684 -3.170419 0.000001 -0.000008 0.000005
20 O 1.501945 2.240953 3.748335 0.000266 0.000265 -0.000040
21 O 0.830629 6.056511 2.313719 0.000468 -0.000110 0.000278
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 21 xyz: 1(-) wall time: 33154.3 date: Fri Apr 6 22:04:09 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29784E-07
Largest S eigenvalue : 6.11085E-06
Time after variat. SCF: 31656.5
Time prior to 1st pass: 31656.5
Total DFT energy = -1015.931800371027
One electron energy = -4216.939668544762
Coulomb energy = 1904.491664837989
Exchange-Corr. energy = -127.865606353829
Nuclear repulsion energy = 1424.381809689575
Numeric. integr. density = 132.000044061807
Total iterative time = 111.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000062 -0.000006 0.000065
2 C -2.405233 -1.118826 0.237380 0.000009 0.000007 -0.000017
3 C -2.674085 -3.713437 0.108152 -0.000006 -0.000004 -0.000001
4 C -0.605817 -5.202417 -0.539138 0.000008 -0.000002 -0.000005
5 C 1.685516 -4.055657 -1.120710 0.000004 0.000012 0.000002
6 C 1.861438 -1.447587 -1.061030 0.000005 0.000014 -0.000015
7 H -4.473432 -4.574200 0.525351 -0.000005 -0.000007 -0.000004
8 H 3.334902 -5.149928 -1.622861 -0.000004 0.000005 -0.000005
9 N 0.181846 2.774285 -0.202992 -0.000155 0.000150 0.000051
10 C -0.743164 4.521807 -2.123090 0.000013 0.000023 -0.000005
11 N 0.866657 3.761715 2.122589 0.000947 -0.000078 0.000139
12 N -4.688143 0.308258 1.018391 0.000002 -0.000015 0.000006
13 O -0.954017 -7.736039 -0.581858 0.000007 0.000000 0.000030
14 N 4.323535 -0.368006 -1.828193 0.000006 0.000005 0.000007
15 H -2.511287 5.401200 -1.542221 -0.000009 -0.000001 -0.000006
16 H -1.014916 3.439252 -3.844948 -0.000008 0.000005 0.000005
17 H 0.666859 5.973249 -2.465691 0.000002 -0.000002 0.000006
18 O 6.213387 -1.487454 -1.118056 -0.000005 0.000002 -0.000003
19 O 4.291704 1.508684 -3.170419 -0.000009 -0.000007 0.000007
20 O 1.501945 2.240953 3.748335 -0.000261 -0.000261 0.000033
21 O 0.810629 6.056511 2.313719 -0.000479 0.000154 -0.000276
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 21 xyz: 2(+) wall time: 33336.2 date: Fri Apr 6 22:07:11 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29840E-07
Largest S eigenvalue : 6.11416E-06
Time after variat. SCF: 31829.7
Time prior to 1st pass: 31829.7
Total DFT energy = -1015.931770540251
One electron energy = -4216.405155127341
Coulomb energy = 1904.220631075835
Exchange-Corr. energy = -127.860960377842
Nuclear repulsion energy = 1424.113713889096
Numeric. integr. density = 132.000039627248
Total iterative time = 111.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000004 0.000059 -0.000001
2 C -2.405233 -1.118826 0.237380 0.000014 0.000010 -0.000021
3 C -2.674085 -3.713437 0.108152 -0.000009 -0.000013 0.000000
4 C -0.605817 -5.202417 -0.539138 0.000002 0.000028 -0.000001
5 C 1.685516 -4.055657 -1.120710 0.000014 -0.000003 0.000006
6 C 1.861438 -1.447587 -1.061030 -0.000013 -0.000004 -0.000024
7 H -4.473432 -4.574200 0.525351 0.000000 -0.000007 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000001 -0.000002 -0.000004
9 N 0.181846 2.774285 -0.202992 -0.000083 -0.000660 -0.000478
10 C -0.743164 4.521807 -2.123090 0.000003 -0.000023 0.000073
11 N 0.866657 3.761715 2.122589 0.000019 -0.004790 -0.000376
12 N -4.688143 0.308258 1.018391 0.000034 -0.000045 -0.000015
13 O -0.954017 -7.736039 -0.581858 0.000004 -0.000031 0.000028
14 N 4.323535 -0.368006 -1.828193 -0.000030 -0.000011 0.000016
15 H -2.511287 5.401200 -1.542221 -0.000025 0.000009 -0.000021
16 H -1.014916 3.439252 -3.844948 0.000002 0.000020 0.000003
17 H 0.666859 5.973249 -2.465691 0.000004 0.000012 -0.000030
18 O 6.213387 -1.487454 -1.118056 0.000010 0.000006 -0.000004
19 O 4.291704 1.508684 -3.170419 0.000013 0.000004 -0.000006
20 O 1.501945 2.240953 3.748335 0.000199 -0.000895 0.000364
21 O 0.820629 6.066511 2.313719 -0.000136 0.006296 0.000492
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 21 xyz: 2(-) wall time: 33518.1 date: Fri Apr 6 22:10:13 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29510E-07
Largest S eigenvalue : 6.10529E-06
Time after variat. SCF: 32002.6
Time prior to 1st pass: 32002.6
Total DFT energy = -1015.931769775298
One electron energy = -4217.386312512385
Coulomb energy = 1904.718335679582
Exchange-Corr. energy = -127.870483009430
Nuclear repulsion energy = 1424.606690066935
Numeric. integr. density = 132.000039819152
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000002 -0.000076 0.000039
2 C -2.405233 -1.118826 0.237380 0.000004 0.000021 -0.000002
3 C -2.674085 -3.713437 0.108152 0.000003 0.000011 -0.000005
4 C -0.605817 -5.202417 -0.539138 0.000007 -0.000025 -0.000007
5 C 1.685516 -4.055657 -1.120710 0.000008 0.000013 -0.000002
6 C 1.861438 -1.447587 -1.061030 -0.000002 0.000017 -0.000002
7 H -4.473432 -4.574200 0.525351 -0.000008 -0.000003 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000004 0.000006 -0.000006
9 N 0.181846 2.774285 -0.202992 0.000085 0.000686 0.000498
10 C -0.743164 4.521807 -2.123090 -0.000007 0.000022 -0.000073
11 N 0.866657 3.761715 2.122589 -0.000022 0.004979 0.000406
12 N -4.688143 0.308258 1.018391 -0.000017 0.000053 0.000040
13 O -0.954017 -7.736039 -0.581858 0.000007 0.000025 0.000033
14 N 4.323535 -0.368006 -1.828193 0.000046 -0.000003 0.000007
15 H -2.511287 5.401200 -1.542221 0.000021 -0.000008 0.000021
16 H -1.014916 3.439252 -3.844948 -0.000005 -0.000023 -0.000001
17 H 0.666859 5.973249 -2.465691 -0.000008 -0.000007 0.000033
18 O 6.213387 -1.487454 -1.118056 -0.000027 0.000006 -0.000003
19 O 4.291704 1.508684 -3.170419 -0.000019 -0.000003 0.000008
20 O 1.501945 2.240953 3.748335 -0.000214 0.000940 -0.000409
21 O 0.820629 6.046511 2.313719 0.000132 -0.006553 -0.000519
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 21 xyz: 3(+) wall time: 33700.3 date: Fri Apr 6 22:13:15 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29855E-07
Largest S eigenvalue : 6.10993E-06
Time after variat. SCF: 32175.8
Time prior to 1st pass: 32175.8
Total DFT energy = -1015.931795894036
One electron energy = -4216.755495504542
Coulomb energy = 1904.398596238043
Exchange-Corr. energy = -127.865136213142
Nuclear repulsion energy = 1424.290239585606
Numeric. integr. density = 132.000040575784
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000030 0.000005 -0.000050
2 C -2.405233 -1.118826 0.237380 0.000015 -0.000001 -0.000015
3 C -2.674085 -3.713437 0.108152 -0.000007 -0.000011 0.000001
4 C -0.605817 -5.202417 -0.539138 0.000008 0.000012 -0.000007
5 C 1.685516 -4.055657 -1.120710 0.000010 -0.000006 0.000006
6 C 1.861438 -1.447587 -1.061030 -0.000013 -0.000005 -0.000007
7 H -4.473432 -4.574200 0.525351 -0.000002 -0.000006 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000004 0.000000 -0.000004
9 N 0.181846 2.774285 -0.202992 -0.000082 -0.000603 -0.000108
10 C -0.743164 4.521807 -2.123090 0.000019 -0.000054 -0.000023
11 N 0.866657 3.761715 2.122589 -0.000122 -0.000431 -0.001330
12 N -4.688143 0.308258 1.018391 0.000009 -0.000015 -0.000001
13 O -0.954017 -7.736039 -0.581858 0.000006 -0.000011 0.000030
14 N 4.323535 -0.368006 -1.828193 -0.000015 0.000017 -0.000008
15 H -2.511287 5.401200 -1.542221 0.000002 0.000009 0.000002
16 H -1.014916 3.439252 -3.844948 -0.000009 -0.000020 0.000003
17 H 0.666859 5.973249 -2.465691 -0.000015 -0.000008 -0.000007
18 O 6.213387 -1.487454 -1.118056 0.000012 -0.000003 0.000004
19 O 4.291704 1.508684 -3.170419 0.000001 -0.000011 0.000008
20 O 1.501945 2.240953 3.748335 -0.000048 0.000610 0.000221
21 O 0.820629 6.056511 2.323719 0.000271 0.000526 0.001298
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 21 xyz: 3(-) wall time: 33882.4 date: Fri Apr 6 22:16:17 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29496E-07
Largest S eigenvalue : 6.10958E-06
Time after variat. SCF: 32349.3
Time prior to 1st pass: 32349.3
Total DFT energy = -1015.931795623701
One electron energy = -4217.032876089192
Coulomb energy = 1904.538776715808
Exchange-Corr. energy = -127.866203893767
Nuclear repulsion energy = 1424.428507643450
Numeric. integr. density = 132.000038951209
Total iterative time = 111.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000036 -0.000021 0.000091
2 C -2.405233 -1.118826 0.237380 0.000000 0.000031 -0.000010
3 C -2.674085 -3.713437 0.108152 0.000002 0.000004 -0.000007
4 C -0.605817 -5.202417 -0.539138 0.000005 -0.000009 -0.000003
5 C 1.685516 -4.055657 -1.120710 0.000009 0.000018 -0.000001
6 C 1.861438 -1.447587 -1.061030 0.000003 0.000009 -0.000020
7 H -4.473432 -4.574200 0.525351 -0.000005 -0.000003 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000003 0.000004 -0.000005
9 N 0.181846 2.774285 -0.202992 0.000073 0.000612 0.000092
10 C -0.743164 4.521807 -2.123090 -0.000021 0.000054 0.000023
11 N 0.866657 3.761715 2.122589 0.000124 0.000379 0.001336
12 N -4.688143 0.308258 1.018391 -0.000008 0.000003 0.000018
13 O -0.954017 -7.736039 -0.581858 0.000006 0.000008 0.000031
14 N 4.323535 -0.368006 -1.828193 0.000016 -0.000007 0.000018
15 H -2.511287 5.401200 -1.542221 -0.000006 -0.000007 0.000000
16 H -1.014916 3.439252 -3.844948 0.000006 0.000018 0.000001
17 H 0.666859 5.973249 -2.465691 0.000011 0.000013 0.000011
18 O 6.213387 -1.487454 -1.118056 -0.000013 0.000007 -0.000007
19 O 4.291704 1.508684 -3.170419 -0.000009 -0.000001 0.000003
20 O 1.501945 2.240953 3.748335 0.000045 -0.000598 -0.000237
21 O 0.820629 6.056511 2.303719 -0.000283 -0.000493 -0.001301
22 H 0.589799 -8.597847 -1.010843 0.000000 0.000000 0.000000
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 22 xyz: 1(+) wall time: 34064.3 date: Fri Apr 6 22:19:19 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29757E-07
Largest S eigenvalue : 6.10758E-06
Time after variat. SCF: 32522.7
Time prior to 1st pass: 32522.7
Total DFT energy = -1015.931783375329
One electron energy = -4216.856597909045
Coulomb energy = 1904.450830073478
Exchange-Corr. energy = -127.863557196157
Nuclear repulsion energy = 1424.337541656396
Numeric. integr. density = 132.000040278463
Total iterative time = 111.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000001 -0.000011 0.000024
2 C -2.405233 -1.118826 0.237380 0.000011 0.000020 -0.000008
3 C -2.674085 -3.713437 0.108152 0.000017 -0.000032 -0.000003
4 C -0.605817 -5.202417 -0.539138 0.000046 -0.000048 -0.000025
5 C 1.685516 -4.055657 -1.120710 0.000033 -0.000045 -0.000007
6 C 1.861438 -1.447587 -1.061030 -0.000014 0.000006 -0.000013
7 H -4.473432 -4.574200 0.525351 0.000001 -0.000005 -0.000008
8 H 3.334902 -5.149928 -1.622861 -0.000009 0.000006 -0.000002
9 N 0.181846 2.774285 -0.202992 -0.000004 0.000013 -0.000006
10 C -0.743164 4.521807 -2.123090 -0.000002 -0.000002 0.000000
11 N 0.866657 3.761715 2.122589 0.000004 -0.000043 0.000009
12 N -4.688143 0.308258 1.018391 0.000004 0.000003 0.000012
13 O -0.954017 -7.736039 -0.581858 -0.003843 0.002013 0.001078
14 N 4.323535 -0.368006 -1.828193 0.000014 -0.000004 0.000008
15 H -2.511287 5.401200 -1.542221 -0.000002 0.000001 0.000001
16 H -1.014916 3.439252 -3.844948 -0.000001 -0.000001 0.000002
17 H 0.666859 5.973249 -2.465691 -0.000001 0.000002 0.000002
18 O 6.213387 -1.487454 -1.118056 -0.000009 0.000006 -0.000002
19 O 4.291704 1.508684 -3.170419 -0.000006 -0.000001 0.000002
20 O 1.501945 2.240953 3.748335 -0.000006 0.000013 -0.000019
21 O 0.820629 6.056511 2.313719 -0.000005 0.000020 0.000000
22 H 0.599799 -8.597847 -1.010843 0.003776 -0.001896 -0.001039
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 22 xyz: 1(-) wall time: 34246.4 date: Fri Apr 6 22:22:21 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29590E-07
Largest S eigenvalue : 6.11192E-06
Time after variat. SCF: 32696.0
Time prior to 1st pass: 32696.0
Total DFT energy = -1015.931782923392
One electron energy = -4216.933338063713
Coulomb energy = 1904.487551787753
Exchange-Corr. energy = -127.867831856698
Nuclear repulsion energy = 1424.381835209266
Numeric. integr. density = 132.000039391968
Total iterative time = 111.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000004 -0.000006 0.000018
2 C -2.405233 -1.118826 0.237380 0.000011 0.000010 -0.000016
3 C -2.674085 -3.713437 0.108152 -0.000021 0.000029 -0.000003
4 C -0.605817 -5.202417 -0.539138 -0.000037 0.000056 0.000016
5 C 1.685516 -4.055657 -1.120710 -0.000013 0.000057 0.000011
6 C 1.861438 -1.447587 -1.061030 -0.000005 0.000007 -0.000012
7 H -4.473432 -4.574200 0.525351 -0.000007 -0.000004 -0.000003
8 H 3.334902 -5.149928 -1.622861 0.000003 -0.000002 -0.000007
9 N 0.181846 2.774285 -0.202992 -0.000005 0.000005 -0.000003
10 C -0.743164 4.521807 -2.123090 0.000000 -0.000003 0.000002
11 N 0.866657 3.761715 2.122589 0.000000 -0.000048 -0.000002
12 N -4.688143 0.308258 1.018391 0.000010 0.000001 0.000011
13 O -0.954017 -7.736039 -0.581858 0.003957 -0.002100 -0.001059
14 N 4.323535 -0.368006 -1.828193 -0.000001 -0.000003 0.000012
15 H -2.511287 5.401200 -1.542221 -0.000002 0.000001 0.000001
16 H -1.014916 3.439252 -3.844948 -0.000001 0.000000 0.000004
17 H 0.666859 5.973249 -2.465691 -0.000002 0.000003 0.000001
18 O 6.213387 -1.487454 -1.118056 -0.000005 0.000004 -0.000004
19 O 4.291704 1.508684 -3.170419 -0.000001 -0.000003 0.000003
20 O 1.501945 2.240953 3.748335 -0.000004 0.000013 -0.000014
21 O 0.820629 6.056511 2.313719 -0.000004 0.000025 0.000003
22 H 0.579799 -8.597847 -1.010843 -0.003870 0.001970 0.001044
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 22 xyz: 2(+) wall time: 34428.3 date: Fri Apr 6 22:25:23 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29660E-07
Largest S eigenvalue : 6.10866E-06
Time after variat. SCF: 32868.8
Time prior to 1st pass: 32868.8
Total DFT energy = -1015.931793856551
One electron energy = -4216.944238916361
Coulomb energy = 1904.490875355785
Exchange-Corr. energy = -127.866985860465
Nuclear repulsion energy = 1424.388555564490
Numeric. integr. density = 132.000040136153
Total iterative time = 112.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000003 -0.000006 0.000021
2 C -2.405233 -1.118826 0.237380 0.000028 0.000022 -0.000017
3 C -2.674085 -3.713437 0.108152 -0.000034 -0.000063 0.000001
4 C -0.605817 -5.202417 -0.539138 0.000430 -0.000304 -0.000127
5 C 1.685516 -4.055657 -1.120710 0.000026 0.000047 0.000000
6 C 1.861438 -1.447587 -1.061030 -0.000005 -0.000004 -0.000013
7 H -4.473432 -4.574200 0.525351 -0.000004 -0.000004 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000022 0.000000 0.000000
9 N 0.181846 2.774285 -0.202992 -0.000006 0.000008 -0.000001
10 C -0.743164 4.521807 -2.123090 0.000000 -0.000003 0.000003
11 N 0.866657 3.761715 2.122589 -0.000002 -0.000038 -0.000008
12 N -4.688143 0.308258 1.018391 0.000009 -0.000012 0.000008
13 O -0.954017 -7.736039 -0.581858 0.001544 -0.001366 -0.000420
14 N 4.323535 -0.368006 -1.828193 -0.000003 -0.000004 0.000014
15 H -2.511287 5.401200 -1.542221 -0.000002 0.000001 0.000001
16 H -1.014916 3.439252 -3.844948 -0.000001 -0.000001 0.000004
17 H 0.666859 5.973249 -2.465691 -0.000002 0.000003 0.000001
18 O 6.213387 -1.487454 -1.118056 -0.000002 0.000006 -0.000004
19 O 4.291704 1.508684 -3.170419 0.000000 0.000000 0.000000
20 O 1.501945 2.240953 3.748335 -0.000002 0.000011 -0.000010
21 O 0.820629 6.056511 2.313719 -0.000004 0.000022 0.000003
22 H 0.589799 -8.587847 -1.010843 -0.001942 0.001689 0.000552
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 22 xyz: 2(-) wall time: 34610.5 date: Fri Apr 6 22:28:25 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29687E-07
Largest S eigenvalue : 6.11059E-06
Time after variat. SCF: 33041.2
Time prior to 1st pass: 33041.3
Total DFT energy = -1015.931793781293
One electron energy = -4216.845531356032
Coulomb energy = 1904.447430125866
Exchange-Corr. energy = -127.864384791979
Nuclear repulsion energy = 1424.330692240852
Numeric. integr. density = 132.000039459061
Total iterative time = 112.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000006 -0.000010 0.000020
2 C -2.405233 -1.118826 0.237380 -0.000009 0.000007 -0.000008
3 C -2.674085 -3.713437 0.108152 0.000029 0.000058 -0.000006
4 C -0.605817 -5.202417 -0.539138 -0.000417 0.000304 0.000117
5 C 1.685516 -4.055657 -1.120710 -0.000007 -0.000036 0.000004
6 C 1.861438 -1.447587 -1.061030 -0.000010 0.000014 -0.000012
7 H -4.473432 -4.574200 0.525351 -0.000002 -0.000005 -0.000006
8 H 3.334902 -5.149928 -1.622861 0.000016 0.000004 -0.000009
9 N 0.181846 2.774285 -0.202992 -0.000003 0.000006 -0.000007
10 C -0.743164 4.521807 -2.123090 -0.000002 -0.000001 -0.000001
11 N 0.866657 3.761715 2.122589 0.000002 -0.000027 0.000008
12 N -4.688143 0.308258 1.018391 -0.000002 0.000007 0.000012
13 O -0.954017 -7.736039 -0.581858 -0.001505 0.001368 0.000474
14 N 4.323535 -0.368006 -1.828193 0.000010 0.000006 0.000001
15 H -2.511287 5.401200 -1.542221 -0.000002 0.000001 0.000001
16 H -1.014916 3.439252 -3.844948 -0.000001 -0.000001 0.000002
17 H 0.666859 5.973249 -2.465691 -0.000002 0.000002 0.000002
18 O 6.213387 -1.487454 -1.118056 -0.000006 0.000000 -0.000001
19 O 4.291704 1.508684 -3.170419 -0.000007 -0.000009 0.000008
20 O 1.501945 2.240953 3.748335 -0.000004 0.000009 -0.000015
21 O 0.820629 6.056511 2.313719 -0.000005 0.000012 -0.000001
22 H 0.589799 -8.607847 -1.010843 0.001918 -0.001695 -0.000580
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 22 xyz: 3(+) wall time: 34792.7 date: Fri Apr 6 22:31:27 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29678E-07
Largest S eigenvalue : 6.11090E-06
Time after variat. SCF: 33213.4
Time prior to 1st pass: 33213.4
Total DFT energy = -1015.931800772770
One electron energy = -4216.907248552411
Coulomb energy = 1904.474938232931
Exchange-Corr. energy = -127.866279534838
Nuclear repulsion energy = 1424.366789081548
Numeric. integr. density = 132.000039669663
Total iterative time = 112.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000003 -0.000005 0.000020
2 C -2.405233 -1.118826 0.237380 0.000013 0.000014 0.000004
3 C -2.674085 -3.713437 0.108152 -0.000003 -0.000002 0.000025
4 C -0.605817 -5.202417 -0.539138 0.000009 -0.000009 -0.000043
5 C 1.685516 -4.055657 -1.120710 0.000003 0.000020 0.000000
6 C 1.861438 -1.447587 -1.061030 -0.000005 0.000005 -0.000020
7 H -4.473432 -4.574200 0.525351 -0.000006 -0.000004 -0.000011
8 H 3.334902 -5.149928 -1.622861 0.000000 0.000000 -0.000001
9 N 0.181846 2.774285 -0.202992 -0.000005 0.000003 -0.000005
10 C -0.743164 4.521807 -2.123090 0.000000 -0.000001 0.000001
11 N 0.866657 3.761715 2.122589 -0.000002 -0.000022 -0.000003
12 N -4.688143 0.308258 1.018391 0.000002 -0.000006 0.000007
13 O -0.954017 -7.736039 -0.581858 0.001041 -0.000573 -0.000292
14 N 4.323535 -0.368006 -1.828193 -0.000001 0.000004 0.000007
15 H -2.511287 5.401200 -1.542221 -0.000002 0.000001 0.000001
16 H -1.014916 3.439252 -3.844948 -0.000001 -0.000001 0.000003
17 H 0.666859 5.973249 -2.465691 -0.000003 0.000002 0.000002
18 O 6.213387 -1.487454 -1.118056 -0.000001 0.000002 -0.000003
19 O 4.291704 1.508684 -3.170419 -0.000003 -0.000005 0.000004
20 O 1.501945 2.240953 3.748335 0.000000 0.000007 -0.000008
21 O 0.820629 6.056511 2.313719 -0.000005 0.000014 0.000000
22 H 0.589799 -8.597847 -1.000843 -0.001033 0.000563 0.000312
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 22 xyz: 3(-) wall time: 34974.8 date: Fri Apr 6 22:34:30 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29672E-07
Largest S eigenvalue : 6.10860E-06
Time after variat. SCF: 33387.6
Time prior to 1st pass: 33387.6
Total DFT energy = -1015.931800403841
One electron energy = -4216.882263967431
Coulomb energy = 1904.463239875783
Exchange-Corr. energy = -127.865087604841
Nuclear repulsion energy = 1424.352311292647
Numeric. integr. density = 132.000039858538
Total iterative time = 112.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000003 -0.000009 0.000021
2 C -2.405233 -1.118826 0.237380 0.000003 0.000015 -0.000029
3 C -2.674085 -3.713437 0.108152 -0.000002 -0.000006 -0.000030
4 C -0.605817 -5.202417 -0.539138 0.000003 0.000012 0.000034
5 C 1.685516 -4.055657 -1.120710 0.000016 -0.000009 0.000005
6 C 1.861438 -1.447587 -1.061030 -0.000006 0.000001 -0.000007
7 H -4.473432 -4.574200 0.525351 -0.000001 -0.000005 0.000001
8 H 3.334902 -5.149928 -1.622861 -0.000006 0.000004 -0.000008
9 N 0.181846 2.774285 -0.202992 -0.000004 0.000005 -0.000003
10 C -0.743164 4.521807 -2.123090 -0.000001 -0.000001 0.000000
11 N 0.866657 3.761715 2.122589 -0.000002 -0.000017 -0.000004
12 N -4.688143 0.308258 1.018391 -0.000001 -0.000006 0.000011
13 O -0.954017 -7.736039 -0.581858 -0.001040 0.000577 0.000369
14 N 4.323535 -0.368006 -1.828193 0.000003 0.000006 0.000003
15 H -2.511287 5.401200 -1.542221 -0.000002 0.000000 0.000001
16 H -1.014916 3.439252 -3.844948 -0.000001 -0.000001 0.000003
17 H 0.666859 5.973249 -2.465691 -0.000003 0.000001 0.000002
18 O 6.213387 -1.487454 -1.118056 -0.000002 0.000002 -0.000001
19 O 4.291704 1.508684 -3.170419 -0.000005 -0.000008 0.000007
20 O 1.501945 2.240953 3.748335 0.000000 0.000004 -0.000006
21 O 0.820629 6.056511 2.313719 -0.000005 0.000010 0.000000
22 H 0.589799 -8.597847 -1.020843 0.001050 -0.000573 -0.000365
23 O -4.391738 2.293430 2.152900 0.000000 0.000000 0.000000
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 23 xyz: 1(+) wall time: 35157.0 date: Fri Apr 6 22:37:32 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29856E-07
Largest S eigenvalue : 6.11286E-06
Time after variat. SCF: 33561.7
Time prior to 1st pass: 33561.7
Total DFT energy = -1015.931795091465
One electron energy = -4217.091873273785
Coulomb energy = 1904.568461986835
Exchange-Corr. energy = -127.865156242720
Nuclear repulsion energy = 1424.456772438205
Numeric. integr. density = 132.000037902927
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000008 -0.000022 0.000026
2 C -2.405233 -1.118826 0.237380 0.000152 0.000273 0.000108
3 C -2.674085 -3.713437 0.108152 -0.000053 -0.000009 0.000024
4 C -0.605817 -5.202417 -0.539138 0.000003 0.000007 -0.000010
5 C 1.685516 -4.055657 -1.120710 0.000014 0.000019 0.000003
6 C 1.861438 -1.447587 -1.061030 0.000005 -0.000006 -0.000017
7 H -4.473432 -4.574200 0.525351 -0.000002 0.000001 -0.000004
8 H 3.334902 -5.149928 -1.622861 -0.000002 0.000002 -0.000006
9 N 0.181846 2.774285 -0.202992 -0.000104 -0.000003 0.000023
10 C -0.743164 4.521807 -2.123090 -0.000011 0.000007 -0.000008
11 N 0.866657 3.761715 2.122589 -0.000018 0.000003 0.000036
12 N -4.688143 0.308258 1.018391 -0.001305 -0.000164 -0.000077
13 O -0.954017 -7.736039 -0.581858 0.000002 0.000011 0.000031
14 N 4.323535 -0.368006 -1.828193 0.000009 0.000007 0.000004
15 H -2.511287 5.401200 -1.542221 -0.000002 -0.000002 0.000003
16 H -1.014916 3.439252 -3.844948 -0.000002 0.000000 0.000004
17 H 0.666859 5.973249 -2.465691 -0.000001 0.000001 0.000002
18 O 6.213387 -1.487454 -1.118056 -0.000006 0.000002 -0.000002
19 O 4.291704 1.508684 -3.170419 -0.000008 -0.000008 0.000008
20 O 1.501945 2.240953 3.748335 -0.000003 -0.000001 -0.000004
21 O 0.820629 6.056511 2.313719 0.000003 0.000005 -0.000005
22 H 0.589799 -8.597847 -1.010843 0.000004 -0.000003 -0.000019
23 O -4.381738 2.293430 2.152900 0.001396 0.000692 0.000334
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 23 xyz: 1(-) wall time: 35339.6 date: Fri Apr 6 22:40:34 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29494E-07
Largest S eigenvalue : 6.10663E-06
Time after variat. SCF: 33736.0
Time prior to 1st pass: 33736.0
Total DFT energy = -1015.931795508131
One electron energy = -4216.697201713336
Coulomb energy = 1904.369372220615
Exchange-Corr. energy = -127.866199295736
Nuclear repulsion energy = 1424.262233280326
Numeric. integr. density = 132.000041629009
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000013 0.000007 0.000015
2 C -2.405233 -1.118826 0.237380 -0.000132 -0.000244 -0.000134
3 C -2.674085 -3.713437 0.108152 0.000048 0.000001 -0.000029
4 C -0.605817 -5.202417 -0.539138 0.000010 -0.000004 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000005 -0.000007 0.000002
6 C 1.861438 -1.447587 -1.061030 -0.000017 0.000011 -0.000010
7 H -4.473432 -4.574200 0.525351 -0.000005 -0.000010 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000006 0.000003 -0.000003
9 N 0.181846 2.774285 -0.202992 0.000093 0.000016 -0.000034
10 C -0.743164 4.521807 -2.123090 0.000009 -0.000010 0.000009
11 N 0.866657 3.761715 2.122589 0.000018 -0.000066 -0.000035
12 N -4.688143 0.308258 1.018391 0.001303 0.000147 0.000090
13 O -0.954017 -7.736039 -0.581858 0.000011 -0.000014 0.000030
14 N 4.323535 -0.368006 -1.828193 -0.000002 -0.000006 0.000011
15 H -2.511287 5.401200 -1.542221 -0.000002 0.000004 -0.000001
16 H -1.014916 3.439252 -3.844948 -0.000001 -0.000002 0.000001
17 H 0.666859 5.973249 -2.465691 -0.000003 0.000004 0.000001
18 O 6.213387 -1.487454 -1.118056 -0.000003 0.000005 -0.000003
19 O 4.291704 1.508684 -3.170419 0.000001 0.000000 -0.000001
20 O 1.501945 2.240953 3.748335 -0.000001 0.000018 -0.000017
21 O 0.820629 6.056511 2.313719 -0.000012 0.000032 0.000006
22 H 0.589799 -8.597847 -1.010843 0.000001 0.000000 -0.000018
23 O -4.401738 2.293430 2.152900 -0.001391 -0.000698 -0.000331
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 23 xyz: 2(+) wall time: 35521.6 date: Fri Apr 6 22:43:36 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29765E-07
Largest S eigenvalue : 6.10941E-06
Time after variat. SCF: 33909.4
Time prior to 1st pass: 33909.4
Total DFT energy = -1015.931777936727
One electron energy = -4216.597796013455
Coulomb energy = 1904.321624895570
Exchange-Corr. energy = -127.861632101876
Nuclear repulsion energy = 1424.206025283034
Numeric. integr. density = 132.000042897729
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000031 -0.000084 0.000002
2 C -2.405233 -1.118826 0.237380 0.000153 -0.000374 -0.000341
3 C -2.674085 -3.713437 0.108152 0.000039 0.000024 -0.000013
4 C -0.605817 -5.202417 -0.539138 0.000019 0.000001 0.000011
5 C 1.685516 -4.055657 -1.120710 0.000011 0.000001 -0.000001
6 C 1.861438 -1.447587 -1.061030 0.000008 -0.000004 -0.000005
7 H -4.473432 -4.574200 0.525351 -0.000006 0.000008 -0.000020
8 H 3.334902 -5.149928 -1.622861 -0.000005 0.000004 -0.000007
9 N 0.181846 2.774285 -0.202992 -0.000059 0.000018 0.000006
10 C -0.743164 4.521807 -2.123090 0.000015 -0.000009 0.000001
11 N 0.866657 3.761715 2.122589 0.000027 -0.000064 0.000011
12 N -4.688143 0.308258 1.018391 -0.000237 -0.004132 -0.001877
13 O -0.954017 -7.736039 -0.581858 0.000013 -0.000009 0.000030
14 N 4.323535 -0.368006 -1.828193 0.000001 -0.000037 0.000028
15 H -2.511287 5.401200 -1.542221 -0.000012 0.000019 -0.000004
16 H -1.014916 3.439252 -3.844948 -0.000003 -0.000001 0.000004
17 H 0.666859 5.973249 -2.465691 -0.000008 0.000010 0.000001
18 O 6.213387 -1.487454 -1.118056 -0.000005 0.000015 -0.000009
19 O 4.291704 1.508684 -3.170419 0.000001 0.000021 -0.000009
20 O 1.501945 2.240953 3.748335 -0.000010 0.000022 -0.000009
21 O 0.820629 6.056511 2.313719 -0.000010 0.000057 0.000007
22 H 0.589799 -8.597847 -1.010843 0.000001 0.000000 -0.000019
23 O -4.391738 2.303430 2.152900 0.000678 0.004939 0.002627
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 23 xyz: 2(-) wall time: 35704.6 date: Fri Apr 6 22:46:39 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29587E-07
Largest S eigenvalue : 6.11010E-06
Time after variat. SCF: 34082.3
Time prior to 1st pass: 34082.3
Total DFT energy = -1015.931776661061
One electron energy = -4217.192144441637
Coulomb energy = 1904.616373489091
Exchange-Corr. energy = -127.869783249041
Nuclear repulsion energy = 1424.513777540525
Numeric. integr. density = 132.000036581016
Total iterative time = 112.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000034 0.000067 0.000040
2 C -2.405233 -1.118826 0.237380 -0.000133 0.000409 0.000324
3 C -2.674085 -3.713437 0.108152 -0.000045 -0.000026 0.000008
4 C -0.605817 -5.202417 -0.539138 -0.000010 0.000006 -0.000021
5 C 1.685516 -4.055657 -1.120710 0.000008 0.000010 0.000005
6 C 1.861438 -1.447587 -1.061030 -0.000027 0.000017 -0.000020
7 H -4.473432 -4.574200 0.525351 0.000003 -0.000016 0.000009
8 H 3.334902 -5.149928 -1.622861 -0.000001 0.000000 -0.000003
9 N 0.181846 2.774285 -0.202992 0.000048 0.000003 -0.000018
10 C -0.743164 4.521807 -2.123090 -0.000016 0.000004 0.000001
11 N 0.866657 3.761715 2.122589 -0.000020 -0.000046 0.000001
12 N -4.688143 0.308258 1.018391 0.000255 0.004250 0.001987
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000004 0.000031
14 N 4.323535 -0.368006 -1.828193 0.000010 0.000032 -0.000008
15 H -2.511287 5.401200 -1.542221 0.000006 -0.000015 0.000007
16 H -1.014916 3.439252 -3.844948 0.000001 0.000000 0.000001
17 H 0.666859 5.973249 -2.465691 0.000005 -0.000003 0.000002
18 O 6.213387 -1.487454 -1.118056 -0.000007 -0.000006 0.000003
19 O 4.291704 1.508684 -3.170419 -0.000008 -0.000027 0.000014
20 O 1.501945 2.240953 3.748335 -0.000002 0.000009 -0.000028
21 O 0.820629 6.056511 2.313719 0.000002 -0.000001 -0.000004
22 H 0.589799 -8.597847 -1.010843 0.000005 -0.000005 -0.000018
23 O -4.391738 2.283430 2.152900 -0.000703 -0.005097 -0.002733
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 23 xyz: 3(+) wall time: 35888.1 date: Fri Apr 6 22:49:43 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29572E-07
Largest S eigenvalue : 6.11099E-06
Time after variat. SCF: 34255.4
Time prior to 1st pass: 34255.4
Total DFT energy = -1015.931793269591
One electron energy = -4216.653440436880
Coulomb energy = 1904.348844122215
Exchange-Corr. energy = -127.863259463274
Nuclear repulsion energy = 1424.236062508348
Numeric. integr. density = 132.000041042062
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000026 -0.000020 0.000020
2 C -2.405233 -1.118826 0.237380 0.000070 -0.000323 0.000004
3 C -2.674085 -3.713437 0.108152 0.000049 0.000002 -0.000001
4 C -0.605817 -5.202417 -0.539138 -0.000001 -0.000002 -0.000007
5 C 1.685516 -4.055657 -1.120710 0.000010 0.000004 0.000004
6 C 1.861438 -1.447587 -1.061030 -0.000003 -0.000003 -0.000017
7 H -4.473432 -4.574200 0.525351 -0.000007 0.000005 -0.000007
8 H 3.334902 -5.149928 -1.622861 -0.000005 0.000004 -0.000005
9 N 0.181846 2.774285 -0.202992 0.000037 0.000023 -0.000006
10 C -0.743164 4.521807 -2.123090 0.000007 0.000002 0.000000
11 N 0.866657 3.761715 2.122589 0.000001 -0.000027 -0.000047
12 N -4.688143 0.308258 1.018391 -0.000099 -0.001939 -0.001842
13 O -0.954017 -7.736039 -0.581858 0.000013 -0.000008 0.000028
14 N 4.323535 -0.368006 -1.828193 0.000008 -0.000020 0.000017
15 H -2.511287 5.401200 -1.542221 0.000000 0.000003 -0.000002
16 H -1.014916 3.439252 -3.844948 -0.000002 -0.000002 0.000002
17 H 0.666859 5.973249 -2.465691 0.000000 0.000004 0.000001
18 O 6.213387 -1.487454 -1.118056 -0.000009 0.000009 -0.000004
19 O 4.291704 1.508684 -3.170419 -0.000001 0.000010 -0.000004
20 O 1.501945 2.240953 3.748335 -0.000011 -0.000004 0.000014
21 O 0.820629 6.056511 2.313719 -0.000006 0.000031 0.000008
22 H 0.589799 -8.597847 -1.010843 0.000001 -0.000001 -0.000018
23 O -4.391738 2.293430 2.162900 0.000326 0.002656 0.001836
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 23 xyz: 3(-) wall time: 36069.9 date: Fri Apr 6 22:52:45 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29777E-07
Largest S eigenvalue : 6.10847E-06
Time after variat. SCF: 34427.1
Time prior to 1st pass: 34427.1
Total DFT energy = -1015.931793001377
One electron energy = -4217.135094649063
Coulomb energy = 1904.588559072196
Exchange-Corr. energy = -127.868111419514
Nuclear repulsion energy = 1424.482853995004
Numeric. integr. density = 132.000038526451
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000029 0.000004 0.000022
2 C -2.405233 -1.118826 0.237380 -0.000052 0.000355 -0.000030
3 C -2.674085 -3.713437 0.108152 -0.000055 -0.000007 -0.000005
4 C -0.605817 -5.202417 -0.539138 0.000012 0.000006 -0.000003
5 C 1.685516 -4.055657 -1.120710 0.000009 0.000007 0.000001
6 C 1.861438 -1.447587 -1.061030 -0.000012 0.000012 -0.000009
7 H -4.473432 -4.574200 0.525351 0.000002 -0.000014 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000002 0.000001 -0.000004
9 N 0.181846 2.774285 -0.202992 -0.000047 -0.000008 -0.000005
10 C -0.743164 4.521807 -2.123090 -0.000009 -0.000005 0.000001
11 N 0.866657 3.761715 2.122589 0.000002 -0.000048 0.000051
12 N -4.688143 0.308258 1.018391 0.000105 0.001969 0.001866
13 O -0.954017 -7.736039 -0.581858 0.000000 0.000004 0.000033
14 N 4.323535 -0.368006 -1.828193 0.000006 0.000010 0.000005
15 H -2.511287 5.401200 -1.542221 -0.000005 -0.000001 0.000004
16 H -1.014916 3.439252 -3.844948 -0.000001 0.000001 0.000003
17 H 0.666859 5.973249 -2.465691 -0.000003 0.000002 0.000002
18 O 6.213387 -1.487454 -1.118056 -0.000005 0.000001 -0.000002
19 O 4.291704 1.508684 -3.170419 -0.000006 -0.000012 0.000008
20 O 1.501945 2.240953 3.748335 0.000005 0.000025 -0.000041
21 O 0.820629 6.056511 2.313719 -0.000004 0.000010 -0.000006
22 H 0.589799 -8.597847 -1.010843 0.000005 -0.000003 -0.000018
23 O -4.391738 2.293430 2.142900 -0.000332 -0.002715 -0.001840
24 O -6.728632 -0.631542 0.476994 0.000000 0.000000 0.000000
atom: 24 xyz: 1(+) wall time: 36251.7 date: Fri Apr 6 22:55:46 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29803E-07
Largest S eigenvalue : 6.11174E-06
Time after variat. SCF: 34600.8
Time prior to 1st pass: 34600.8
Total DFT energy = -1015.931775493533
One electron energy = -4217.363415682777
Coulomb energy = 1904.706836158443
Exchange-Corr. energy = -127.869922694247
Nuclear repulsion energy = 1424.594726725048
Numeric. integr. density = 132.000040266862
Total iterative time = 111.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000015 0.000091 0.000027
2 C -2.405233 -1.118826 0.237380 -0.000696 -0.000091 -0.000041
3 C -2.674085 -3.713437 0.108152 -0.000039 -0.000040 -0.000012
4 C -0.605817 -5.202417 -0.539138 0.000003 -0.000018 -0.000001
5 C 1.685516 -4.055657 -1.120710 0.000003 0.000000 0.000003
6 C 1.861438 -1.447587 -1.061030 -0.000031 0.000002 0.000001
7 H -4.473432 -4.574200 0.525351 -0.000017 0.000023 -0.000005
8 H 3.334902 -5.149928 -1.622861 -0.000001 0.000003 -0.000005
9 N 0.181846 2.774285 -0.202992 -0.000017 -0.000005 -0.000020
10 C -0.743164 4.521807 -2.123090 -0.000004 0.000004 -0.000014
11 N 0.866657 3.761715 2.122589 0.000021 -0.000036 0.000024
12 N -4.688143 0.308258 1.018391 -0.004584 -0.001323 -0.000734
13 O -0.954017 -7.736039 -0.581858 0.000008 0.000023 0.000032
14 N 4.323535 -0.368006 -1.828193 0.000024 0.000001 0.000018
15 H -2.511287 5.401200 -1.542221 -0.000003 0.000004 -0.000004
16 H -1.014916 3.439252 -3.844948 -0.000005 -0.000001 0.000002
17 H 0.666859 5.973249 -2.465691 0.000000 0.000005 0.000003
18 O 6.213387 -1.487454 -1.118056 -0.000022 0.000005 -0.000004
19 O 4.291704 1.508684 -3.170419 -0.000008 0.000001 0.000000
20 O 1.501945 2.240953 3.748335 -0.000011 0.000007 -0.000017
21 O 0.820629 6.056511 2.313719 -0.000007 0.000021 -0.000001
22 H 0.589799 -8.597847 -1.010843 0.000003 -0.000006 -0.000020
23 O -4.391738 2.293430 2.152900 -0.000055 -0.000588 -0.000345
24 O -6.718632 -0.631542 0.476994 0.005423 0.001916 0.001113
atom: 24 xyz: 1(-) wall time: 36433.6 date: Fri Apr 6 22:58:48 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29544E-07
Largest S eigenvalue : 6.10776E-06
Time after variat. SCF: 34774.4
Time prior to 1st pass: 34774.4
Total DFT energy = -1015.931775941721
One electron energy = -4216.427343371935
Coulomb energy = 1904.231691801209
Exchange-Corr. energy = -127.861518142715
Nuclear repulsion energy = 1424.125393771719
Numeric. integr. density = 132.000039185364
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000013 -0.000109 0.000015
2 C -2.405233 -1.118826 0.237380 0.000708 0.000117 0.000017
3 C -2.674085 -3.713437 0.108152 0.000034 0.000037 0.000006
4 C -0.605817 -5.202417 -0.539138 0.000005 0.000026 -0.000008
5 C 1.685516 -4.055657 -1.120710 0.000015 0.000012 0.000002
6 C 1.861438 -1.447587 -1.061030 0.000012 0.000010 -0.000025
7 H -4.473432 -4.574200 0.525351 0.000015 -0.000031 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000005 0.000001 -0.000005
9 N 0.181846 2.774285 -0.202992 0.000006 0.000026 0.000008
10 C -0.743164 4.521807 -2.123090 0.000003 -0.000010 0.000015
11 N 0.866657 3.761715 2.122589 -0.000013 -0.000076 -0.000011
12 N -4.688143 0.308258 1.018391 0.004426 0.001216 0.000697
13 O -0.954017 -7.736039 -0.581858 0.000005 -0.000028 0.000029
14 N 4.323535 -0.368006 -1.828193 -0.000016 -0.000003 0.000000
15 H -2.511287 5.401200 -1.542221 -0.000003 0.000000 0.000006
16 H -1.014916 3.439252 -3.844948 0.000002 0.000000 0.000003
17 H 0.666859 5.973249 -2.465691 -0.000003 0.000002 0.000000
18 O 6.213387 -1.487454 -1.118056 0.000012 0.000003 -0.000001
19 O 4.291704 1.508684 -3.170419 0.000001 -0.000009 0.000007
20 O 1.501945 2.240953 3.748335 -0.000001 0.000024 -0.000020
21 O 0.820629 6.056511 2.313719 -0.000001 0.000037 0.000004
22 H 0.589799 -8.597847 -1.010843 0.000003 0.000001 -0.000017
23 O -4.391738 2.293430 2.152900 0.000058 0.000581 0.000349
24 O -6.738632 -0.631542 0.476994 -0.005248 -0.001828 -0.001065
atom: 24 xyz: 2(+) wall time: 36616.3 date: Fri Apr 6 23:01:51 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29547E-07
Largest S eigenvalue : 6.10695E-06
Time after variat. SCF: 34948.5
Time prior to 1st pass: 34948.5
Total DFT energy = -1015.931792909211
One electron energy = -4217.013414446164
Coulomb energy = 1904.528993007860
Exchange-Corr. energy = -127.867493723089
Nuclear repulsion energy = 1424.420122252183
Numeric. integr. density = 132.000043994116
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000022 -0.000052 0.000012
2 C -2.405233 -1.118826 0.237380 0.000052 0.000203 -0.000026
3 C -2.674085 -3.713437 0.108152 0.000042 -0.000077 -0.000002
4 C -0.605817 -5.202417 -0.539138 0.000001 0.000028 -0.000002
5 C 1.685516 -4.055657 -1.120710 0.000018 0.000009 -0.000002
6 C 1.861438 -1.447587 -1.061030 0.000010 0.000007 -0.000017
7 H -4.473432 -4.574200 0.525351 0.000030 0.000006 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000002 0.000004 -0.000004
9 N 0.181846 2.774285 -0.202992 -0.000020 0.000014 0.000001
10 C -0.743164 4.521807 -2.123090 0.000005 -0.000001 -0.000002
11 N 0.866657 3.761715 2.122589 0.000011 -0.000039 -0.000016
12 N -4.688143 0.308258 1.018391 -0.001230 -0.001665 -0.000477
13 O -0.954017 -7.736039 -0.581858 0.000008 -0.000005 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.000003 -0.000018 0.000017
15 H -2.511287 5.401200 -1.542221 -0.000002 0.000006 -0.000003
16 H -1.014916 3.439252 -3.844948 -0.000002 -0.000001 0.000004
17 H 0.666859 5.973249 -2.465691 -0.000003 0.000004 0.000002
18 O 6.213387 -1.487454 -1.118056 -0.000002 0.000008 -0.000005
19 O 4.291704 1.508684 -3.170419 -0.000001 0.000007 -0.000001
20 O 1.501945 2.240953 3.748335 -0.000008 0.000008 -0.000002
21 O 0.820629 6.056511 2.313719 -0.000007 0.000032 0.000006
22 H 0.589799 -8.597847 -1.010843 0.000002 -0.000001 -0.000019
23 O -4.391738 2.293430 2.152900 -0.000814 -0.000453 -0.000414
24 O -6.728632 -0.621542 0.476994 0.001893 0.001976 0.000925
atom: 24 xyz: 2(-) wall time: 36798.2 date: Fri Apr 6 23:04:53 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29801E-07
Largest S eigenvalue : 6.11254E-06
Time after variat. SCF: 35121.1
Time prior to 1st pass: 35121.2
Total DFT energy = -1015.931791870005
One electron energy = -4216.775218225544
Coulomb energy = 1904.408456242936
Exchange-Corr. energy = -127.863889929223
Nuclear repulsion energy = 1424.298860041827
Numeric. integr. density = 132.000035364928
Total iterative time = 111.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 -0.000016 0.000036 0.000029
2 C -2.405233 -1.118826 0.237380 -0.000030 -0.000172 0.000001
3 C -2.674085 -3.713437 0.108152 -0.000047 0.000072 -0.000004
4 C -0.605817 -5.202417 -0.539138 0.000012 -0.000025 -0.000008
5 C 1.685516 -4.055657 -1.120710 0.000001 0.000004 0.000006
6 C 1.861438 -1.447587 -1.061030 -0.000025 0.000000 -0.000009
7 H -4.473432 -4.574200 0.525351 -0.000038 -0.000016 -0.000004
8 H 3.334902 -5.149928 -1.622861 -0.000005 0.000000 -0.000004
9 N 0.181846 2.774285 -0.202992 0.000010 0.000000 -0.000011
10 C -0.743164 4.521807 -2.123090 -0.000007 -0.000002 0.000003
11 N 0.866657 3.761715 2.122589 -0.000012 -0.000029 0.000015
12 N -4.688143 0.308258 1.018391 0.001214 0.001658 0.000489
13 O -0.954017 -7.736039 -0.581858 0.000005 0.000001 0.000030
14 N 4.323535 -0.368006 -1.828193 0.000011 0.000018 0.000000
15 H -2.511287 5.401200 -1.542221 -0.000002 -0.000004 0.000005
16 H -1.014916 3.439252 -3.844948 0.000000 0.000000 0.000001
17 H 0.666859 5.973249 -2.465691 -0.000001 0.000001 0.000002
18 O 6.213387 -1.487454 -1.118056 -0.000007 -0.000001 0.000000
19 O 4.291704 1.508684 -3.170419 -0.000006 -0.000016 0.000008
20 O 1.501945 2.240953 3.748335 0.000003 0.000011 -0.000021
21 O 0.820629 6.056511 2.313719 -0.000002 0.000006 -0.000004
22 H 0.589799 -8.597847 -1.010843 0.000003 -0.000003 -0.000018
23 O -4.391738 2.293430 2.152900 0.000805 0.000436 0.000408
24 O -6.728632 -0.641542 0.476994 -0.001865 -0.001975 -0.000916
atom: 24 xyz: 3(+) wall time: 36980.3 date: Fri Apr 6 23:07:55 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29500E-07
Largest S eigenvalue : 6.11084E-06
Time after variat. SCF: 35295.3
Time prior to 1st pass: 35295.3
Total DFT energy = -1015.931798464242
One electron energy = -4216.952863393095
Coulomb energy = 1904.498592240373
Exchange-Corr. energy = -127.866770046563
Nuclear repulsion energy = 1424.389242735043
Numeric. integr. density = 132.000040536557
Total iterative time = 111.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000006 -0.000013 0.000036
2 C -2.405233 -1.118826 0.237380 0.000017 0.000006 0.000184
3 C -2.674085 -3.713437 0.108152 0.000026 -0.000028 0.000003
4 C -0.605817 -5.202417 -0.539138 -0.000007 0.000008 -0.000010
5 C 1.685516 -4.055657 -1.120710 0.000016 0.000013 0.000002
6 C 1.861438 -1.447587 -1.061030 -0.000003 -0.000009 -0.000026
7 H -4.473432 -4.574200 0.525351 0.000004 -0.000006 -0.000004
8 H 3.334902 -5.149928 -1.622861 -0.000004 0.000003 -0.000004
9 N 0.181846 2.774285 -0.202992 -0.000021 -0.000001 0.000005
10 C -0.743164 4.521807 -2.123090 0.000002 0.000001 -0.000006
11 N 0.866657 3.761715 2.122589 0.000008 -0.000032 0.000002
12 N -4.688143 0.308258 1.018391 -0.000668 -0.000463 -0.001012
13 O -0.954017 -7.736039 -0.581858 0.000008 -0.000005 0.000031
14 N 4.323535 -0.368006 -1.828193 -0.000003 -0.000003 0.000004
15 H -2.511287 5.401200 -1.542221 -0.000001 0.000004 -0.000004
16 H -1.014916 3.439252 -3.844948 -0.000003 0.000000 0.000005
17 H 0.666859 5.973249 -2.465691 -0.000004 0.000003 0.000002
18 O 6.213387 -1.487454 -1.118056 -0.000003 0.000004 -0.000002
19 O 4.291704 1.508684 -3.170419 -0.000003 -0.000001 0.000004
20 O 1.501945 2.240953 3.748335 -0.000002 0.000010 -0.000006
21 O 0.820629 6.056511 2.313719 -0.000006 0.000027 0.000003
22 H 0.589799 -8.597847 -1.010843 0.000002 -0.000001 -0.000018
23 O -4.391738 2.293430 2.152900 -0.000456 -0.000438 0.000022
24 O -6.728632 -0.631542 0.486994 0.001095 0.000922 0.000787
atom: 24 xyz: 3(-) wall time: 37162.2 date: Fri Apr 6 23:10:57 2012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.29845E-07
Largest S eigenvalue : 6.10864E-06
Time after variat. SCF: 35468.5
Time prior to 1st pass: 35468.5
Total DFT energy = -1015.931798158129
One electron energy = -4216.834831909699
Coulomb energy = 1904.438254534045
Exchange-Corr. energy = -127.864600305494
Nuclear repulsion energy = 1424.329379523019
Numeric. integr. density = 132.000038975032
Total iterative time = 111.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.133039 0.124583 -0.336249 0.000002 -0.000002 0.000005
2 C -2.405233 -1.118826 0.237380 0.000002 0.000026 -0.000208
3 C -2.674085 -3.713437 0.108152 -0.000030 0.000020 -0.000009
4 C -0.605817 -5.202417 -0.539138 0.000021 -0.000005 0.000000
5 C 1.685516 -4.055657 -1.120710 0.000003 0.000000 0.000002
6 C 1.861438 -1.447587 -1.061030 -0.000009 0.000013 -0.000001
7 H -4.473432 -4.574200 0.525351 -0.000012 -0.000004 -0.000006
8 H 3.334902 -5.149928 -1.622861 -0.000004 0.000002 -0.000005
9 N 0.181846 2.774285 -0.202992 0.000011 0.000012 -0.000016
10 C -0.743164 4.521807 -2.123090 -0.000004 -0.000004 0.000008
11 N 0.866657 3.761715 2.122589 -0.000011 -0.000022 -0.000007
12 N -4.688143 0.308258 1.018391 0.000676 0.000455 0.001036
13 O -0.954017 -7.736039 -0.581858 0.000005 0.000001 0.000030
14 N 4.323535 -0.368006 -1.828193 0.000007 0.000009 0.000008
15 H -2.511287 5.401200 -1.542221 -0.000003 -0.000002 0.000005
16 H -1.014916 3.439252 -3.844948 0.000000 -0.000001 0.000001
17 H 0.666859 5.973249 -2.465691 -0.000001 0.000001 0.000001
18 O 6.213387 -1.487454 -1.118056 -0.000002 0.000001 -0.000002
19 O 4.291704 1.508684 -3.170419 -0.000004 -0.000011 0.000005
20 O 1.501945 2.240953 3.748335 0.000000 0.000004 -0.000011
21 O 0.820629 6.056511 2.313719 -0.000003 0.000006 -0.000002
22 H 0.589799 -8.597847 -1.010843 0.000003 -0.000002 -0.000018
23 O -4.391738 2.293430 2.152900 0.000454 0.000424 -0.000019
24 O -6.728632 -0.631542 0.466994 -0.001101 -0.000922 -0.000799
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.5672 0.0108 -0.1180 -0.2278 -0.0392 0.0479 0.0238 -0.0713
2 0.0108 0.6527 0.0439 -0.0940 -0.1509 0.0155 -0.0252 -0.0204
3 -0.1180 0.0439 0.2184 0.0467 0.0021 -0.0734 -0.0076 0.0196
4 -0.2278 -0.0940 0.0467 0.5516 0.0863 -0.0954 -0.1243 -0.0097
5 -0.0392 -0.1509 0.0021 0.0863 0.6678 0.0392 -0.0636 -0.3326
6 0.0479 0.0155 -0.0734 -0.0954 0.0392 0.1798 0.0115 -0.0214
7 0.0238 -0.0252 -0.0076 -0.1243 -0.0636 0.0115 0.6988 0.0362
8 -0.0713 -0.0204 0.0196 -0.0097 -0.3326 -0.0214 0.0362 0.7109
9 -0.0096 0.0050 0.0102 0.0159 -0.0009 -0.0630 -0.1501 0.0299
10 -0.0696 0.0070 0.0193 0.0415 0.0691 -0.0065 -0.2557 0.0464
11 0.0071 0.0038 -0.0029 0.0231 -0.0361 -0.0080 0.1089 -0.1697
12 0.0187 -0.0014 -0.0067 -0.0107 -0.0242 0.0009 0.0578 -0.0173
13 0.0384 0.0137 -0.0065 -0.0203 -0.0223 0.0040 -0.0449 0.0227
14 0.0624 -0.0345 -0.0189 -0.0306 -0.0411 0.0063 -0.0077 0.0579
15 -0.0052 -0.0067 0.0076 0.0040 0.0038 -0.0016 0.0141 -0.0042
16 -0.2068 0.1070 0.0583 -0.0602 -0.0182 0.0156 -0.0123 0.0259
17 0.0471 -0.1742 -0.0262 0.0373 0.0536 -0.0058 0.0184 -0.0489
18 0.0539 -0.0354 -0.0801 0.0183 0.0051 0.0006 0.0044 -0.0088
19 0.0022 0.0006 0.0008 0.0027 -0.0031 0.0003 -0.2815 -0.1096
20 0.0045 -0.0064 -0.0019 -0.0227 -0.0025 0.0067 -0.1092 -0.1102
21 0.0014 -0.0007 0.0043 -0.0003 -0.0043 0.0047 0.0575 0.0236
22 0.0017 -0.0017 0.0008 0.0001 -0.0015 -0.0003 -0.0032 -0.0030
23 -0.0034 -0.0034 0.0007 -0.0005 -0.0014 0.0001 -0.0032 -0.0002
24 0.0006 0.0000 0.0045 -0.0001 0.0000 -0.0003 0.0016 0.0011
25 -0.0620 -0.0099 -0.0127 0.0040 -0.0286 -0.0019 -0.0050 0.0000
26 -0.0226 -0.2428 0.0018 -0.0145 -0.0330 0.0033 -0.0069 0.0042
27 -0.0145 0.0067 -0.0816 -0.0020 0.0017 0.0038 0.0004 0.0002
28 -0.0042 -0.0011 0.0091 0.0002 -0.0028 -0.0008 -0.0008 -0.0003
29 0.0083 -0.0204 0.0170 0.0010 0.0014 -0.0006 0.0004 0.0000
30 0.0061 0.0072 0.0050 -0.0007 -0.0011 0.0003 -0.0001 -0.0010
31 -0.0111 -0.0152 0.0017 -0.0001 -0.0001 -0.0012 0.0003 0.0001
32 -0.0096 -0.0355 -0.0415 0.0020 0.0001 -0.0007 0.0005 0.0003
33 0.0089 -0.0415 0.0061 0.0003 0.0102 -0.0012 0.0036 0.0017
34 -0.0312 0.0097 0.0066 -0.1045 0.0044 0.0094 0.0031 0.0237
35 -0.0010 0.0274 0.0063 -0.0006 -0.1063 0.0053 0.0334 -0.0244
36 0.0118 0.0008 -0.0016 0.0114 0.0028 -0.0806 -0.0012 -0.0040
37 0.0060 -0.0013 -0.0020 -0.0076 -0.0047 0.0027 0.0090 0.0454
38 -0.0015 -0.0051 0.0024 0.0032 0.0064 -0.0005 0.0109 -0.0522
39 -0.0022 0.0000 -0.0006 0.0033 0.0018 0.0034 0.0004 -0.0159
40 -0.0305 0.0000 0.0086 0.0016 0.0043 0.0033 -0.0004 0.0017
41 0.0116 0.0259 -0.0023 0.0077 -0.0007 -0.0013 0.0016 -0.0023
42 0.0113 0.0012 -0.0033 -0.0002 -0.0041 0.0055 -0.0015 0.0005
43 -0.0013 -0.0011 0.0000 0.0000 0.0001 -0.0002 0.0000 0.0001
44 0.0020 0.0015 0.0011 0.0006 0.0003 0.0003 -0.0002 0.0006
45 -0.0019 -0.0012 -0.0003 -0.0002 -0.0001 0.0000 0.0000 -0.0003
46 0.0004 -0.0006 0.0000 0.0000 -0.0001 0.0002 0.0000 -0.0001
47 -0.0001 0.0006 0.0006 0.0004 0.0000 0.0002 0.0001 0.0001
48 0.0000 -0.0015 0.0005 0.0001 0.0004 0.0001 0.0002 0.0000
49 0.0005 0.0003 -0.0018 -0.0002 0.0006 0.0001 0.0000 -0.0003
50 0.0001 -0.0003 0.0036 0.0003 -0.0003 0.0000 -0.0001 -0.0006
51 0.0007 -0.0005 -0.0027 -0.0001 0.0004 0.0002 0.0003 0.0001
52 -0.0011 -0.0102 -0.0010 -0.0016 0.0009 0.0017 -0.0006 0.0006
53 -0.0024 -0.0021 -0.0004 -0.0018 0.0004 0.0004 -0.0006 0.0004
54 0.0002 -0.0011 0.0016 0.0004 0.0014 -0.0011 0.0007 -0.0007
55 -0.0013 -0.0002 0.0012 0.0012 0.0008 -0.0004 0.0003 -0.0017
56 0.0010 -0.0079 -0.0005 -0.0023 -0.0006 -0.0010 -0.0003 0.0000
57 -0.0019 0.0008 0.0007 0.0007 0.0008 -0.0006 0.0002 0.0002
58 -0.0004 0.0036 -0.0003 -0.0004 -0.0011 -0.0003 0.0000 0.0006
59 0.0006 -0.0056 -0.0003 -0.0004 0.0027 -0.0012 0.0014 -0.0004
60 -0.0018 0.0095 -0.0026 0.0000 -0.0017 -0.0004 -0.0001 -0.0016
61 0.0066 -0.0001 -0.0045 -0.0003 0.0009 0.0005 0.0004 -0.0001
62 -0.0003 0.0068 -0.0020 0.0005 -0.0006 -0.0010 -0.0006 -0.0012
63 -0.0033 0.0013 -0.0070 0.0008 -0.0016 -0.0002 -0.0005 -0.0007
64 -0.0003 -0.0002 0.0003 0.0000 0.0005 0.0004 0.0019 -0.0030
65 -0.0005 0.0002 0.0000 0.0019 0.0008 -0.0004 -0.0032 -0.0061
66 0.0000 0.0002 0.0000 0.0005 -0.0001 0.0017 -0.0001 0.0002
67 -0.0010 -0.0015 0.0006 0.0142 0.0258 0.0121 -0.0051 -0.0005
68 -0.0032 -0.0076 -0.0019 0.0143 -0.0392 -0.0333 0.0042 0.0025
69 -0.0028 -0.0012 -0.0001 0.0061 -0.0339 0.0017 0.0052 0.0004
70 0.0014 0.0100 0.0006 -0.0702 -0.0104 -0.0029 -0.0036 -0.0038
71 0.0019 -0.0044 -0.0009 0.0041 0.0187 -0.0013 0.0045 -0.0075
72 0.0002 -0.0006 0.0016 0.0008 -0.0010 0.0196 0.0028 -0.0024
9 10 11 12 13 14 15 16
1 -0.0096 -0.0696 0.0071 0.0187 0.0384 0.0624 -0.0052 -0.2068
2 0.0050 0.0070 0.0038 -0.0014 0.0137 -0.0345 -0.0067 0.1070
3 0.0102 0.0193 -0.0029 -0.0067 -0.0065 -0.0189 0.0076 0.0583
4 0.0159 0.0415 0.0231 -0.0107 -0.0203 -0.0306 0.0040 -0.0602
5 -0.0009 0.0691 -0.0361 -0.0242 -0.0223 -0.0411 0.0038 -0.0182
6 -0.0630 -0.0065 -0.0080 0.0009 0.0040 0.0063 -0.0016 0.0156
7 -0.1501 -0.2557 0.1089 0.0578 -0.0449 -0.0077 0.0141 -0.0123
8 0.0299 0.0464 -0.1697 -0.0173 0.0227 0.0579 -0.0042 0.0259
9 0.1703 0.0517 -0.0356 -0.0846 0.0164 0.0063 0.0029 0.0061
10 0.0517 0.6626 -0.0021 -0.1411 -0.2791 -0.0274 0.0581 0.0234
11 -0.0356 -0.0021 0.6989 0.0296 -0.0944 -0.1557 0.0207 -0.0353
12 -0.0846 -0.1411 0.0296 0.1961 0.0555 0.0008 -0.0806 -0.0087
13 0.0164 -0.2791 -0.0944 0.0555 0.6826 -0.0217 -0.1573 -0.1168
14 0.0063 -0.0274 -0.1557 0.0008 -0.0217 0.7071 0.0331 -0.0312
15 0.0029 0.0581 0.0207 -0.0806 -0.1573 0.0331 0.1682 0.0122
16 0.0061 0.0234 -0.0353 -0.0087 -0.1168 -0.0312 0.0122 0.5339
17 -0.0086 -0.0825 -0.0204 0.0259 0.0266 -0.3345 -0.0208 -0.0515
18 -0.0024 -0.0087 0.0088 0.0026 0.0139 -0.0037 -0.0610 -0.1111
19 0.0585 -0.0155 -0.0107 0.0051 -0.0021 0.0028 0.0019 0.0002
20 0.0235 0.0184 0.0105 -0.0053 0.0022 0.0006 -0.0009 -0.0004
21 -0.0508 0.0058 0.0058 0.0055 0.0013 -0.0014 0.0044 0.0001
22 0.0020 -0.0153 0.0162 0.0066 -0.2394 0.1233 0.0634 0.0061
23 0.0007 -0.0139 0.0086 0.0041 0.1201 -0.1416 -0.0369 0.0256
24 0.0046 0.0030 -0.0072 0.0045 0.0624 -0.0383 -0.0534 0.0029
25 0.0030 -0.0007 0.0000 -0.0001 -0.0015 0.0012 0.0030 0.0103
26 0.0015 0.0002 -0.0003 -0.0001 0.0070 0.0019 -0.0030 0.0067
27 0.0055 0.0008 0.0011 -0.0013 0.0043 -0.0009 0.0047 -0.0028
28 -0.0007 0.0003 0.0008 0.0001 -0.0005 -0.0007 0.0005 -0.0003
29 -0.0008 0.0002 0.0000 0.0000 -0.0006 -0.0004 -0.0005 -0.0010
30 -0.0001 -0.0001 0.0009 0.0002 0.0004 -0.0007 -0.0006 0.0000
31 0.0010 -0.0003 -0.0007 0.0002 -0.0018 0.0015 -0.0006 0.0019
32 0.0009 0.0001 -0.0020 -0.0010 0.0006 -0.0006 0.0009 -0.0041
33 -0.0017 -0.0009 -0.0026 0.0008 -0.0017 0.0032 0.0004 -0.0009
34 0.0023 0.0052 -0.0013 0.0011 -0.0009 -0.0023 -0.0001 -0.0004
35 -0.0141 -0.0038 -0.0062 -0.0009 -0.0021 -0.0019 0.0008 -0.0079
36 -0.0002 0.0022 -0.0011 0.0080 -0.0019 -0.0007 -0.0012 0.0001
37 0.0022 -0.1094 -0.0051 0.0175 -0.0018 -0.0461 0.0006 -0.0067
38 -0.0064 -0.0556 -0.3068 0.0002 -0.0134 -0.0400 0.0016 -0.0016
39 0.0060 0.0147 -0.0109 -0.0461 0.0027 0.0111 0.0094 0.0037
40 -0.0002 0.0065 -0.0006 0.0005 -0.0066 -0.0241 0.0040 -0.1102
41 -0.0010 0.0018 -0.0071 -0.0004 -0.0364 -0.0158 0.0131 -0.0039
42 -0.0011 0.0018 -0.0004 0.0071 -0.0038 0.0029 0.0006 0.0177
43 0.0000 0.0001 -0.0002 0.0000 -0.0001 0.0000 0.0001 0.0002
44 0.0000 -0.0005 0.0003 0.0001 0.0001 0.0000 -0.0002 -0.0005
45 0.0000 0.0003 0.0000 -0.0001 -0.0001 0.0001 0.0001 0.0002
46 0.0000 -0.0001 0.0001 0.0000 -0.0001 -0.0002 0.0000 -0.0001
47 0.0000 0.0002 0.0000 -0.0002 -0.0001 0.0004 -0.0001 -0.0001
48 -0.0001 0.0001 0.0003 -0.0001 -0.0003 -0.0002 0.0000 0.0000
49 0.0002 0.0002 -0.0001 -0.0001 0.0000 0.0004 0.0001 0.0004
50 -0.0002 0.0004 0.0005 -0.0001 -0.0003 0.0000 0.0001 0.0001
51 0.0001 0.0002 0.0000 -0.0001 0.0001 0.0001 0.0000 -0.0001
52 0.0000 0.0003 0.0021 0.0005 -0.0033 0.0035 -0.0012 -0.0657
53 0.0005 0.0011 0.0021 -0.0003 -0.0038 -0.0061 -0.0004 0.0065
54 -0.0001 -0.0013 -0.0001 -0.0004 0.0032 0.0019 0.0004 -0.0042
55 0.0000 -0.0013 -0.0001 -0.0007 -0.0045 0.0018 0.0028 0.0066
56 0.0005 -0.0012 0.0004 -0.0017 -0.0022 0.0024 0.0000 -0.0212
57 0.0000 -0.0006 0.0007 0.0003 0.0056 -0.0013 0.0000 0.0106
58 -0.0001 0.0009 0.0004 -0.0002 -0.0001 -0.0013 0.0003 -0.0008
59 -0.0005 -0.0004 0.0008 0.0008 -0.0009 0.0011 0.0002 0.0001
60 0.0000 -0.0001 0.0011 0.0000 0.0000 -0.0006 -0.0001 -0.0004
61 -0.0001 0.0000 0.0003 0.0000 0.0005 -0.0006 0.0001 -0.0010
62 0.0002 -0.0002 0.0026 0.0003 0.0003 -0.0008 0.0004 -0.0006
63 0.0004 0.0002 0.0010 -0.0002 0.0000 -0.0012 0.0004 -0.0008
64 0.0000 0.0041 -0.0052 -0.0021 0.0023 -0.0051 -0.0009 -0.0005
65 0.0004 0.0424 -0.0304 -0.0122 0.0016 0.0042 -0.0002 0.0003
66 0.0028 0.0003 -0.0011 -0.0038 -0.0007 0.0014 -0.0002 0.0000
67 0.0027 -0.0004 0.0005 -0.0005 0.0005 0.0013 0.0000 0.0011
68 -0.0010 0.0014 -0.0003 0.0016 0.0001 -0.0005 -0.0003 0.0018
69 0.0002 -0.0006 -0.0004 -0.0002 0.0001 -0.0002 0.0002 0.0005
70 -0.0009 -0.0001 -0.0022 0.0003 -0.0006 -0.0006 0.0001 -0.0021
71 0.0001 -0.0006 0.0027 0.0003 0.0008 0.0003 -0.0004 0.0018
72 0.0006 -0.0014 0.0007 -0.0005 0.0007 0.0006 0.0000 0.0003
17 18 19 20 21 22 23 24
1 0.0471 0.0539 0.0022 0.0045 0.0014 0.0017 -0.0034 0.0006
2 -0.1742 -0.0354 0.0006 -0.0064 -0.0007 -0.0017 -0.0034 0.0000
3 -0.0262 -0.0801 0.0008 -0.0019 0.0043 0.0008 0.0007 0.0045
4 0.0373 0.0183 0.0027 -0.0227 -0.0003 0.0001 -0.0005 -0.0001
5 0.0536 0.0051 -0.0031 -0.0025 -0.0043 -0.0015 -0.0014 0.0000
6 -0.0058 0.0006 0.0003 0.0067 0.0047 -0.0003 0.0001 -0.0003
7 0.0184 0.0044 -0.2815 -0.1092 0.0575 -0.0032 -0.0032 0.0016
8 -0.0489 -0.0088 -0.1096 -0.1102 0.0236 -0.0030 -0.0002 0.0011
9 -0.0086 -0.0024 0.0585 0.0235 -0.0508 0.0020 0.0007 0.0046
10 -0.0825 -0.0087 -0.0155 0.0184 0.0058 -0.0153 -0.0139 0.0030
11 -0.0204 0.0088 -0.0107 0.0105 0.0058 0.0162 0.0086 -0.0072
12 0.0259 0.0026 0.0051 -0.0053 0.0055 0.0066 0.0041 0.0045
13 0.0266 0.0139 -0.0021 0.0022 0.0013 -0.2394 0.1201 0.0624
14 -0.3345 -0.0037 0.0028 0.0006 -0.0014 0.1233 -0.1416 -0.0383
15 -0.0208 -0.0610 0.0019 -0.0009 0.0044 0.0634 -0.0369 -0.0534
16 -0.0515 -0.1111 0.0002 -0.0004 0.0001 0.0061 0.0256 0.0029
17 0.6911 0.0196 0.0016 -0.0013 0.0001 0.0003 -0.0099 0.0027
18 0.0196 0.1892 -0.0002 0.0004 -0.0004 -0.0006 -0.0080 0.0037
19 0.0016 -0.0002 0.2968 0.1169 -0.0636 -0.0005 -0.0002 0.0001
20 -0.0013 0.0004 0.1169 0.1104 -0.0236 0.0008 0.0007 -0.0002
21 0.0001 -0.0004 -0.0636 -0.0236 0.0399 0.0001 0.0001 -0.0007
22 0.0003 -0.0006 -0.0005 0.0008 0.0001 0.2516 -0.1308 -0.0688
23 -0.0099 -0.0080 -0.0002 0.0007 0.0001 -0.1308 0.1446 0.0396
24 0.0027 0.0037 0.0001 -0.0002 -0.0007 -0.0688 0.0396 0.0435
25 0.0178 -0.0008 0.0001 -0.0013 0.0000 0.0003 0.0007 0.0001
26 -0.0406 -0.0043 0.0001 -0.0013 -0.0002 -0.0001 -0.0017 -0.0001
27 -0.0105 0.0046 -0.0002 -0.0004 0.0005 -0.0001 -0.0008 0.0004
28 0.0016 0.0008 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000
29 0.0008 0.0013 -0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001
30 -0.0036 -0.0014 0.0001 -0.0001 0.0000 -0.0001 -0.0003 0.0001
31 0.0055 -0.0008 0.0001 0.0000 0.0002 0.0002 0.0005 0.0000
32 -0.0002 0.0019 0.0000 0.0001 0.0001 -0.0002 0.0001 0.0002
33 0.0052 -0.0019 0.0000 0.0011 0.0001 0.0002 0.0008 0.0001
34 -0.0050 0.0030 -0.0017 -0.0041 -0.0022 -0.0005 -0.0002 -0.0002
35 0.0019 0.0007 0.0005 -0.0007 0.0010 0.0004 -0.0003 0.0002
36 0.0035 0.0060 -0.0008 -0.0003 -0.0041 0.0001 -0.0002 -0.0002
37 0.0069 0.0036 0.0012 -0.0012 -0.0013 0.0021 0.0003 -0.0015
38 0.0040 -0.0004 -0.0012 0.0011 0.0007 0.0009 0.0027 0.0001
39 -0.0034 0.0058 -0.0012 0.0005 -0.0028 -0.0016 0.0003 -0.0032
40 -0.0106 0.0122 -0.0010 -0.0002 -0.0001 -0.0012 0.0049 -0.0020
41 -0.1081 -0.0098 -0.0003 -0.0002 -0.0001 -0.0009 -0.0008 -0.0006
42 -0.0089 -0.0795 0.0004 0.0003 -0.0001 -0.0006 0.0008 -0.0034
43 0.0004 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000
44 0.0003 -0.0001 -0.0002 -0.0003 0.0001 0.0006 -0.0005 -0.0002
45 0.0003 0.0001 0.0001 0.0001 0.0000 -0.0003 0.0002 0.0001
46 0.0002 0.0000 0.0003 0.0001 0.0000 -0.0001 0.0001 0.0000
47 0.0001 0.0002 -0.0002 -0.0001 0.0000 -0.0001 0.0001 0.0001
48 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
49 -0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
50 -0.0003 0.0000 0.0001 -0.0001 0.0000 -0.0001 0.0000 0.0000
51 -0.0002 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0002 0.0001
52 0.0214 -0.0075 0.0003 0.0000 0.0000 -0.0015 -0.0022 -0.0003
53 0.0172 0.0027 -0.0001 0.0002 -0.0001 -0.0017 0.0019 0.0003
54 0.0024 0.0191 -0.0001 -0.0001 0.0000 0.0005 -0.0001 0.0001
55 -0.0309 0.0189 0.0004 0.0002 -0.0002 0.0002 -0.0005 0.0004
56 -0.0267 0.0344 0.0003 0.0002 0.0002 0.0005 0.0006 0.0017
57 0.0349 -0.0023 -0.0002 -0.0002 0.0000 -0.0007 -0.0008 -0.0006
58 -0.0002 -0.0001 0.0000 0.0000 0.0000 -0.0002 -0.0001 0.0000
59 0.0007 -0.0025 0.0001 0.0002 -0.0001 0.0001 0.0001 0.0000
60 -0.0020 -0.0010 0.0000 -0.0002 -0.0002 -0.0003 -0.0001 -0.0001
61 -0.0014 0.0002 0.0000 0.0002 -0.0001 0.0000 -0.0002 0.0000
62 -0.0011 -0.0011 0.0004 -0.0002 0.0001 0.0001 -0.0004 0.0001
63 -0.0007 0.0006 0.0002 -0.0002 0.0000 0.0000 -0.0002 0.0000
64 0.0000 0.0000 0.0004 -0.0001 -0.0003 -0.0006 0.0004 0.0003
65 -0.0009 -0.0001 -0.0001 0.0001 0.0001 -0.0019 -0.0002 0.0005
66 0.0002 -0.0006 -0.0002 0.0001 -0.0006 0.0003 -0.0002 0.0004
67 -0.0008 -0.0003 0.0002 0.0005 0.0001 0.0002 -0.0001 -0.0001
68 -0.0010 0.0007 -0.0004 0.0012 -0.0015 -0.0002 0.0002 -0.0002
69 -0.0007 -0.0004 -0.0004 0.0009 -0.0001 -0.0001 0.0002 -0.0001
70 -0.0004 0.0013 -0.0016 0.0027 0.0000 0.0002 0.0001 0.0000
71 0.0004 -0.0004 0.0034 0.0011 -0.0001 0.0001 0.0002 0.0000
72 -0.0011 -0.0012 0.0008 -0.0001 0.0001 0.0000 0.0001 0.0000
25 26 27 28 29 30 31 32
1 -0.0620 -0.0226 -0.0145 -0.0042 0.0083 0.0061 -0.0111 -0.0096
2 -0.0099 -0.2428 0.0067 -0.0011 -0.0204 0.0072 -0.0152 -0.0355
3 -0.0127 0.0018 -0.0816 0.0091 0.0170 0.0050 0.0017 -0.0415
4 0.0040 -0.0145 -0.0020 0.0002 0.0010 -0.0007 -0.0001 0.0020
5 -0.0286 -0.0330 0.0017 -0.0028 0.0014 -0.0011 -0.0001 0.0001
6 -0.0019 0.0033 0.0038 -0.0008 -0.0006 0.0003 -0.0012 -0.0007
7 -0.0050 -0.0069 0.0004 -0.0008 0.0004 -0.0001 0.0003 0.0005
8 0.0000 0.0042 0.0002 -0.0003 0.0000 -0.0010 0.0001 0.0003
9 0.0030 0.0015 0.0055 -0.0007 -0.0008 -0.0001 0.0010 0.0009
10 -0.0007 0.0002 0.0008 0.0003 0.0002 -0.0001 -0.0003 0.0001
11 0.0000 -0.0003 0.0011 0.0008 0.0000 0.0009 -0.0007 -0.0020
12 -0.0001 -0.0001 -0.0013 0.0001 0.0000 0.0002 0.0002 -0.0010
13 -0.0015 0.0070 0.0043 -0.0005 -0.0006 0.0004 -0.0018 0.0006
14 0.0012 0.0019 -0.0009 -0.0007 -0.0004 -0.0007 0.0015 -0.0006
15 0.0030 -0.0030 0.0047 0.0005 -0.0005 -0.0006 -0.0006 0.0009
16 0.0103 0.0067 -0.0028 -0.0003 -0.0010 0.0000 0.0019 -0.0041
17 0.0178 -0.0406 -0.0105 0.0016 0.0008 -0.0036 0.0055 -0.0002
18 -0.0008 -0.0043 0.0046 0.0008 0.0013 -0.0014 -0.0008 0.0019
19 0.0001 0.0001 -0.0002 0.0001 -0.0002 0.0001 0.0001 0.0000
20 -0.0013 -0.0013 -0.0004 -0.0002 0.0000 -0.0001 0.0000 0.0001
21 0.0000 -0.0002 0.0005 0.0000 0.0000 0.0000 0.0002 0.0001
22 0.0003 -0.0001 -0.0001 0.0000 0.0001 -0.0001 0.0002 -0.0002
23 0.0007 -0.0017 -0.0008 0.0000 0.0000 -0.0003 0.0005 0.0001
24 0.0001 -0.0001 0.0004 0.0000 -0.0001 0.0001 0.0000 0.0002
25 0.1745 -0.0155 0.1406 -0.0677 0.0250 -0.0357 -0.0616 -0.0037
26 -0.0155 0.6699 -0.0568 0.0270 -0.1519 0.0421 0.0078 -0.1338
27 0.1406 -0.0568 0.4559 -0.0475 0.0520 -0.1225 -0.0239 0.0045
28 -0.0677 0.0270 -0.0475 0.5599 0.0329 -0.0245 -0.0073 0.0030
29 0.0250 -0.1519 0.0520 0.0329 0.5545 0.0744 -0.0006 0.0223
30 -0.0357 0.0421 -0.1225 -0.0245 0.0744 0.5261 -0.0159 0.0093
31 -0.0616 0.0078 -0.0239 -0.0073 -0.0006 -0.0159 0.2991 -0.0595
32 -0.0037 -0.1338 0.0045 0.0030 0.0223 0.0093 -0.0595 0.9169
33 -0.0441 0.0174 -0.1276 -0.0054 -0.0018 -0.0410 0.1325 -0.1012
34 0.0029 0.0033 0.0007 0.0009 -0.0010 0.0023 -0.0024 -0.0025
35 0.0060 -0.0030 -0.0021 -0.0027 0.0004 0.0006 -0.0055 -0.0005
36 0.0018 -0.0010 -0.0062 -0.0010 0.0006 0.0010 -0.0023 -0.0014
37 0.0003 -0.0002 -0.0002 -0.0001 -0.0001 0.0000 -0.0001 0.0001
38 0.0001 0.0011 -0.0008 -0.0011 -0.0002 -0.0010 0.0011 0.0025
39 -0.0002 0.0003 -0.0003 -0.0001 0.0000 -0.0001 0.0000 0.0003
40 -0.0001 -0.0044 -0.0049 -0.0009 0.0009 -0.0013 0.0026 0.0020
41 -0.0051 0.0006 0.0053 0.0016 -0.0013 -0.0012 -0.0018 0.0006
42 0.0027 -0.0001 -0.0098 -0.0003 0.0015 0.0011 0.0030 -0.0031
43 -0.0067 0.0092 -0.0092 -0.2435 0.0897 0.0705 0.0001 0.0052
44 0.0202 -0.0143 0.0027 0.0910 -0.0941 -0.0337 -0.0025 -0.0023
45 -0.0257 0.0164 -0.0024 0.0755 -0.0381 -0.0749 -0.0018 0.0069
46 -0.0042 -0.0071 -0.0108 -0.0530 -0.0154 -0.0278 -0.0006 0.0008
47 0.0068 0.0102 0.0268 -0.0207 -0.1317 -0.1314 0.0007 -0.0081
48 -0.0062 -0.0116 -0.0255 -0.0298 -0.1181 -0.2357 0.0010 0.0033
49 0.0116 0.0145 -0.0033 -0.1858 -0.1353 0.0294 0.0005 -0.0016
50 -0.0090 -0.0203 0.0068 -0.1303 -0.1765 0.0293 -0.0008 -0.0029
51 0.0107 0.0230 -0.0111 0.0278 0.0252 -0.0518 0.0028 0.0053
52 -0.0002 0.0019 0.0023 0.0005 -0.0003 0.0004 -0.0023 -0.0008
53 0.0012 -0.0004 -0.0012 -0.0001 0.0001 0.0005 0.0005 -0.0004
54 -0.0012 0.0012 0.0029 0.0002 -0.0004 -0.0002 -0.0010 0.0005
55 -0.0050 0.0018 0.0053 0.0000 -0.0007 0.0006 -0.0022 -0.0016
56 0.0070 -0.0015 -0.0053 -0.0003 0.0006 0.0002 0.0019 -0.0002
57 0.0035 -0.0012 -0.0015 -0.0012 0.0001 -0.0011 0.0001 0.0010
58 0.0064 0.0092 -0.0320 0.0048 -0.0019 -0.0031 -0.1204 0.0604
59 0.0015 0.0260 0.0196 0.0017 -0.0025 -0.0012 0.0628 -0.2680
60 -0.0325 0.0309 -0.0831 -0.0032 -0.0072 -0.0019 -0.0829 0.1552
61 0.0150 -0.0148 -0.0056 -0.0014 -0.0024 0.0005 -0.0950 0.0055
62 -0.0084 -0.0673 -0.0488 0.0005 -0.0022 0.0073 0.0021 -0.4885
63 -0.0077 -0.0608 -0.0100 0.0020 -0.0054 -0.0023 -0.0123 -0.0405
64 0.0000 0.0004 -0.0001 -0.0001 0.0000 -0.0001 0.0002 0.0002
65 -0.0001 0.0001 0.0003 0.0001 -0.0001 0.0002 -0.0002 -0.0006
66 0.0000 -0.0001 -0.0001 0.0001 0.0000 0.0001 0.0000 -0.0003
67 -0.0099 -0.0009 0.0029 -0.0010 0.0009 -0.0009 -0.0018 0.0035
68 -0.0054 0.0008 0.0012 0.0016 -0.0007 0.0000 0.0023 -0.0009
69 0.0042 0.0015 -0.0001 0.0008 0.0003 -0.0001 0.0000 0.0010
70 -0.0011 -0.0015 -0.0014 -0.0003 0.0007 -0.0014 0.0017 0.0020
71 -0.0015 0.0007 0.0006 0.0006 0.0000 -0.0002 0.0011 -0.0005
72 -0.0016 -0.0007 0.0010 0.0003 0.0002 -0.0007 0.0009 -0.0005
33 34 35 36 37 38 39 40
1 0.0089 -0.0312 -0.0010 0.0118 0.0060 -0.0015 -0.0022 -0.0305
2 -0.0415 0.0097 0.0274 0.0008 -0.0013 -0.0051 0.0000 0.0000
3 0.0061 0.0066 0.0063 -0.0016 -0.0020 0.0024 -0.0006 0.0086
4 0.0003 -0.1045 -0.0006 0.0114 -0.0076 0.0032 0.0033 0.0016
5 0.0102 0.0044 -0.1063 0.0028 -0.0047 0.0064 0.0018 0.0043
6 -0.0012 0.0094 0.0053 -0.0806 0.0027 -0.0005 0.0034 0.0033
7 0.0036 0.0031 0.0334 -0.0012 0.0090 0.0109 0.0004 -0.0004
8 0.0017 0.0237 -0.0244 -0.0040 0.0454 -0.0522 -0.0159 0.0017
9 -0.0017 0.0023 -0.0141 -0.0002 0.0022 -0.0064 0.0060 -0.0002
10 -0.0009 0.0052 -0.0038 0.0022 -0.1094 -0.0556 0.0147 0.0065
11 -0.0026 -0.0013 -0.0062 -0.0011 -0.0051 -0.3068 -0.0109 -0.0006
12 0.0008 0.0011 -0.0009 0.0080 0.0175 0.0002 -0.0461 0.0005
13 -0.0017 -0.0009 -0.0021 -0.0019 -0.0018 -0.0134 0.0027 -0.0066
14 0.0032 -0.0023 -0.0019 -0.0007 -0.0461 -0.0400 0.0111 -0.0241
15 0.0004 -0.0001 0.0008 -0.0012 0.0006 0.0016 0.0094 0.0040
16 -0.0009 -0.0004 -0.0079 0.0001 -0.0067 -0.0016 0.0037 -0.1102
17 0.0052 -0.0050 0.0019 0.0035 0.0069 0.0040 -0.0034 -0.0106
18 -0.0019 0.0030 0.0007 0.0060 0.0036 -0.0004 0.0058 0.0122
19 0.0000 -0.0017 0.0005 -0.0008 0.0012 -0.0012 -0.0012 -0.0010
20 0.0011 -0.0041 -0.0007 -0.0003 -0.0012 0.0011 0.0005 -0.0002
21 0.0001 -0.0022 0.0010 -0.0041 -0.0013 0.0007 -0.0028 -0.0001
22 0.0002 -0.0005 0.0004 0.0001 0.0021 0.0009 -0.0016 -0.0012
23 0.0008 -0.0002 -0.0003 -0.0002 0.0003 0.0027 0.0003 0.0049
24 0.0001 -0.0002 0.0002 -0.0002 -0.0015 0.0001 -0.0032 -0.0020
25 -0.0441 0.0029 0.0060 0.0018 0.0003 0.0001 -0.0002 -0.0001
26 0.0174 0.0033 -0.0030 -0.0010 -0.0002 0.0011 0.0003 -0.0044
27 -0.1276 0.0007 -0.0021 -0.0062 -0.0002 -0.0008 -0.0003 -0.0049
28 -0.0054 0.0009 -0.0027 -0.0010 -0.0001 -0.0011 -0.0001 -0.0009
29 -0.0018 -0.0010 0.0004 0.0006 -0.0001 -0.0002 0.0000 0.0009
30 -0.0410 0.0023 0.0006 0.0010 0.0000 -0.0010 -0.0001 -0.0013
31 0.1325 -0.0024 -0.0055 -0.0023 -0.0001 0.0011 0.0000 0.0026
32 -0.1012 -0.0025 -0.0005 -0.0014 0.0001 0.0025 0.0003 0.0020
33 0.5919 -0.0052 0.0014 0.0019 -0.0002 0.0034 -0.0001 0.0089
34 -0.0052 0.7074 0.1206 0.0568 0.0005 -0.0042 -0.0002 -0.0026
35 0.0014 0.1206 0.7049 0.2446 0.0013 0.0007 -0.0003 0.0006
36 0.0019 0.0568 0.2446 0.3667 -0.0003 0.0012 0.0003 0.0006
37 -0.0002 0.0005 0.0013 -0.0003 0.4981 -0.1468 -0.1266 0.0002
38 0.0034 -0.0042 0.0007 0.0012 -0.1468 0.5289 0.0616 0.0040
39 -0.0001 -0.0002 -0.0003 0.0003 -0.1266 0.0616 0.0616 0.0004
40 0.0089 -0.0026 0.0006 0.0006 0.0002 0.0040 0.0004 0.6937
41 -0.0088 -0.0002 0.0056 0.0018 -0.0012 -0.0004 0.0004 -0.1038
42 0.0087 -0.0003 -0.0031 0.0004 -0.0006 -0.0008 0.0001 0.0446
43 0.0037 0.0000 0.0007 0.0006 0.0000 0.0001 0.0000 0.0002
44 -0.0058 0.0016 0.0004 0.0005 -0.0003 -0.0006 0.0000 -0.0017
45 0.0046 -0.0016 -0.0009 0.0000 0.0001 0.0002 0.0000 0.0010
46 0.0009 -0.0005 -0.0011 -0.0002 0.0000 0.0000 0.0000 0.0010
47 0.0019 0.0005 0.0005 0.0002 0.0000 0.0000 0.0000 0.0000
48 0.0008 0.0002 -0.0005 -0.0005 0.0000 -0.0004 0.0000 -0.0004
49 -0.0007 -0.0023 -0.0015 -0.0007 0.0000 0.0003 0.0000 -0.0013
50 -0.0021 -0.0021 -0.0039 -0.0017 0.0000 -0.0004 0.0000 -0.0020
51 0.0043 0.0001 0.0005 0.0000 0.0001 0.0002 0.0000 0.0006
52 -0.0070 0.0016 -0.0010 0.0005 -0.0001 -0.0026 -0.0002 -0.4209
53 0.0026 0.0002 -0.0018 -0.0007 -0.0002 0.0002 0.0000 0.1451
54 -0.0040 -0.0003 0.0008 0.0000 0.0002 0.0002 0.0000 -0.0872
55 -0.0029 0.0003 -0.0015 -0.0007 -0.0004 -0.0014 -0.0002 -0.1305
56 0.0066 -0.0004 -0.0041 -0.0018 -0.0003 -0.0004 0.0000 -0.0144
57 -0.0015 0.0003 0.0021 0.0007 0.0006 0.0006 -0.0001 0.0179
58 -0.0829 0.0012 0.0020 0.0008 0.0000 -0.0004 0.0000 -0.0020
59 0.1485 0.0014 -0.0009 -0.0001 -0.0001 -0.0010 -0.0002 -0.0006
60 -0.3037 0.0022 -0.0005 -0.0011 0.0001 -0.0012 0.0001 -0.0029
61 -0.0146 -0.0004 0.0008 0.0002 0.0000 -0.0002 0.0000 -0.0006
62 -0.0391 0.0026 -0.0049 -0.0027 -0.0002 -0.0028 -0.0002 -0.0038
63 -0.1333 0.0009 -0.0009 -0.0010 0.0000 -0.0010 0.0000 -0.0016
64 0.0006 -0.0003 0.0001 0.0001 -0.3900 0.2056 0.1069 0.0008
65 -0.0008 0.0006 -0.0009 -0.0002 0.1525 -0.1367 -0.0447 -0.0007
66 0.0001 0.0001 0.0000 -0.0002 0.1041 -0.0575 -0.0330 -0.0002
67 0.0036 -0.1304 -0.0156 -0.0084 -0.0004 0.0013 0.0001 0.0005
68 0.0005 -0.0246 -0.4191 -0.1932 0.0007 -0.0007 -0.0001 -0.0005
69 -0.0049 -0.0102 -0.1954 -0.1854 0.0007 -0.0006 -0.0002 0.0001
70 0.0018 -0.4505 -0.1270 -0.0715 0.0002 0.0025 0.0001 0.0020
71 -0.0016 -0.1222 -0.1662 -0.0483 0.0001 -0.0003 0.0000 -0.0007
72 0.0005 -0.0672 -0.0459 -0.1024 0.0002 -0.0003 0.0000 -0.0005
41 42 43 44 45 46 47 48
1 0.0116 0.0113 -0.0013 0.0020 -0.0019 0.0004 -0.0001 0.0000
2 0.0259 0.0012 -0.0011 0.0015 -0.0012 -0.0006 0.0006 -0.0015
3 -0.0023 -0.0033 0.0000 0.0011 -0.0003 0.0000 0.0006 0.0005
4 0.0077 -0.0002 0.0000 0.0006 -0.0002 0.0000 0.0004 0.0001
5 -0.0007 -0.0041 0.0001 0.0003 -0.0001 -0.0001 0.0000 0.0004
6 -0.0013 0.0055 -0.0002 0.0003 0.0000 0.0002 0.0002 0.0001
7 0.0016 -0.0015 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0002
8 -0.0023 0.0005 0.0001 0.0006 -0.0003 -0.0001 0.0001 0.0000
9 -0.0010 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001
10 0.0018 0.0018 0.0001 -0.0005 0.0003 -0.0001 0.0002 0.0001
11 -0.0071 -0.0004 -0.0002 0.0003 0.0000 0.0001 0.0000 0.0003
12 -0.0004 0.0071 0.0000 0.0001 -0.0001 0.0000 -0.0002 -0.0001
13 -0.0364 -0.0038 -0.0001 0.0001 -0.0001 -0.0001 -0.0001 -0.0003
14 -0.0158 0.0029 0.0000 0.0000 0.0001 -0.0002 0.0004 -0.0002
15 0.0131 0.0006 0.0001 -0.0002 0.0001 0.0000 -0.0001 0.0000
16 -0.0039 0.0177 0.0002 -0.0005 0.0002 -0.0001 -0.0001 0.0000
17 -0.1081 -0.0089 0.0004 0.0003 0.0003 0.0002 0.0001 0.0006
18 -0.0098 -0.0795 -0.0001 -0.0001 0.0001 0.0000 0.0002 0.0001
19 -0.0003 0.0004 -0.0001 -0.0002 0.0001 0.0003 -0.0002 0.0000
20 -0.0002 0.0003 0.0000 -0.0003 0.0001 0.0001 -0.0001 0.0000
21 -0.0001 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000
22 -0.0009 -0.0006 0.0000 0.0006 -0.0003 -0.0001 -0.0001 0.0000
23 -0.0008 0.0008 0.0000 -0.0005 0.0002 0.0001 0.0001 0.0000
24 -0.0006 -0.0034 0.0000 -0.0002 0.0001 0.0000 0.0001 0.0000
25 -0.0051 0.0027 -0.0067 0.0202 -0.0257 -0.0042 0.0068 -0.0062
26 0.0006 -0.0001 0.0092 -0.0143 0.0164 -0.0071 0.0102 -0.0116
27 0.0053 -0.0098 -0.0092 0.0027 -0.0024 -0.0108 0.0268 -0.0255
28 0.0016 -0.0003 -0.2435 0.0910 0.0755 -0.0530 -0.0207 -0.0298
29 -0.0013 0.0015 0.0897 -0.0941 -0.0381 -0.0154 -0.1317 -0.1181
30 -0.0012 0.0011 0.0705 -0.0337 -0.0749 -0.0278 -0.1314 -0.2357
31 -0.0018 0.0030 0.0001 -0.0025 -0.0018 -0.0006 0.0007 0.0010
32 0.0006 -0.0031 0.0052 -0.0023 0.0069 0.0008 -0.0081 0.0033
33 -0.0088 0.0087 0.0037 -0.0058 0.0046 0.0009 0.0019 0.0008
34 -0.0002 -0.0003 0.0000 0.0016 -0.0016 -0.0005 0.0005 0.0002
35 0.0056 -0.0031 0.0007 0.0004 -0.0009 -0.0011 0.0005 -0.0005
36 0.0018 0.0004 0.0006 0.0005 0.0000 -0.0002 0.0002 -0.0005
37 -0.0012 -0.0006 0.0000 -0.0003 0.0001 0.0000 0.0000 0.0000
38 -0.0004 -0.0008 0.0001 -0.0006 0.0002 0.0000 0.0000 -0.0004
39 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
40 -0.1038 0.0446 0.0002 -0.0017 0.0010 0.0010 0.0000 -0.0004
41 0.6778 -0.2786 -0.0003 0.0015 -0.0010 -0.0005 -0.0004 0.0002
42 -0.2786 0.4210 0.0001 -0.0007 0.0003 0.0000 0.0003 -0.0001
43 -0.0003 0.0001 0.2617 -0.1055 -0.0735 0.0062 -0.0041 -0.0005
44 0.0015 -0.0007 -0.1055 0.1042 0.0301 0.0138 -0.0056 -0.0048
45 -0.0010 0.0003 -0.0735 0.0301 0.0803 0.0231 -0.0086 -0.0058
46 -0.0005 0.0000 0.0062 0.0138 0.0231 0.0524 0.0178 0.0359
47 -0.0004 0.0003 -0.0041 -0.0056 -0.0086 0.0178 0.1409 0.1293
48 0.0002 -0.0001 -0.0005 -0.0048 -0.0058 0.0359 0.1293 0.2612
49 0.0028 -0.0020 -0.0173 -0.0198 0.0029 -0.0020 -0.0006 0.0012
50 0.0012 -0.0002 0.0096 0.0106 -0.0027 -0.0103 -0.0098 0.0032
51 -0.0016 0.0009 0.0076 0.0065 -0.0010 -0.0190 -0.0188 0.0058
52 0.1509 -0.0905 0.0002 -0.0001 0.0001 0.0004 0.0001 0.0005
53 -0.1878 0.0686 -0.0001 0.0000 -0.0003 -0.0006 -0.0001 -0.0002
54 0.0680 -0.1180 0.0000 -0.0002 0.0003 0.0004 0.0001 0.0000
55 -0.0254 0.0189 0.0001 0.0000 0.0002 0.0000 -0.0001 0.0003
56 -0.3758 0.2131 -0.0001 0.0003 -0.0006 -0.0008 -0.0004 -0.0002
57 0.2127 -0.2249 0.0001 -0.0001 0.0004 0.0008 0.0003 0.0004
58 0.0012 -0.0020 -0.0001 -0.0003 0.0009 0.0000 0.0011 -0.0011
59 -0.0026 0.0033 -0.0007 0.0001 0.0009 0.0001 0.0008 0.0004
60 0.0021 -0.0023 -0.0008 0.0006 -0.0020 -0.0012 0.0022 -0.0025
61 0.0001 -0.0003 0.0007 0.0001 0.0006 0.0007 -0.0006 -0.0002
62 -0.0004 0.0005 -0.0023 0.0008 -0.0021 0.0003 0.0021 0.0002
63 0.0012 -0.0013 0.0004 0.0008 0.0001 -0.0007 -0.0019 0.0001
64 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001
65 -0.0005 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001
66 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
67 0.0007 -0.0004 0.0000 -0.0003 0.0002 0.0000 0.0001 0.0002
68 -0.0035 0.0018 -0.0009 0.0017 -0.0006 -0.0002 -0.0001 0.0001
69 -0.0015 0.0006 0.0002 0.0002 -0.0003 0.0000 -0.0001 -0.0001
70 0.0002 0.0009 0.0000 0.0002 -0.0005 -0.0003 0.0000 -0.0001
71 -0.0018 0.0008 0.0000 0.0005 -0.0004 -0.0001 0.0000 0.0002
72 -0.0006 -0.0002 0.0001 0.0003 -0.0004 -0.0001 0.0000 0.0002
49 50 51 52 53 54 55 56
1 0.0005 0.0001 0.0007 -0.0011 -0.0024 0.0002 -0.0013 0.0010
2 0.0003 -0.0003 -0.0005 -0.0102 -0.0021 -0.0011 -0.0002 -0.0079
3 -0.0018 0.0036 -0.0027 -0.0010 -0.0004 0.0016 0.0012 -0.0005
4 -0.0002 0.0003 -0.0001 -0.0016 -0.0018 0.0004 0.0012 -0.0023
5 0.0006 -0.0003 0.0004 0.0009 0.0004 0.0014 0.0008 -0.0006
6 0.0001 0.0000 0.0002 0.0017 0.0004 -0.0011 -0.0004 -0.0010
7 0.0000 -0.0001 0.0003 -0.0006 -0.0006 0.0007 0.0003 -0.0003
8 -0.0003 -0.0006 0.0001 0.0006 0.0004 -0.0007 -0.0017 0.0000
9 0.0002 -0.0002 0.0001 0.0000 0.0005 -0.0001 0.0000 0.0005
10 0.0002 0.0004 0.0002 0.0003 0.0011 -0.0013 -0.0013 -0.0012
11 -0.0001 0.0005 0.0000 0.0021 0.0021 -0.0001 -0.0001 0.0004
12 -0.0001 -0.0001 -0.0001 0.0005 -0.0003 -0.0004 -0.0007 -0.0017
13 0.0000 -0.0003 0.0001 -0.0033 -0.0038 0.0032 -0.0045 -0.0022
14 0.0004 0.0000 0.0001 0.0035 -0.0061 0.0019 0.0018 0.0024
15 0.0001 0.0001 0.0000 -0.0012 -0.0004 0.0004 0.0028 0.0000
16 0.0004 0.0001 -0.0001 -0.0657 0.0065 -0.0042 0.0066 -0.0212
17 -0.0006 -0.0003 -0.0002 0.0214 0.0172 0.0024 -0.0309 -0.0267
18 -0.0001 0.0000 0.0001 -0.0075 0.0027 0.0191 0.0189 0.0344
19 0.0000 0.0001 0.0000 0.0003 -0.0001 -0.0001 0.0004 0.0003
20 0.0000 -0.0001 0.0001 0.0000 0.0002 -0.0001 0.0002 0.0002
21 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0002
22 0.0000 -0.0001 -0.0002 -0.0015 -0.0017 0.0005 0.0002 0.0005
23 0.0000 0.0000 0.0002 -0.0022 0.0019 -0.0001 -0.0005 0.0006
24 0.0000 0.0000 0.0001 -0.0003 0.0003 0.0001 0.0004 0.0017
25 0.0116 -0.0090 0.0107 -0.0002 0.0012 -0.0012 -0.0050 0.0070
26 0.0145 -0.0203 0.0230 0.0019 -0.0004 0.0012 0.0018 -0.0015
27 -0.0033 0.0068 -0.0111 0.0023 -0.0012 0.0029 0.0053 -0.0053
28 -0.1858 -0.1303 0.0278 0.0005 -0.0001 0.0002 0.0000 -0.0003
29 -0.1353 -0.1765 0.0252 -0.0003 0.0001 -0.0004 -0.0007 0.0006
30 0.0294 0.0293 -0.0518 0.0004 0.0005 -0.0002 0.0006 0.0002
31 0.0005 -0.0008 0.0028 -0.0023 0.0005 -0.0010 -0.0022 0.0019
32 -0.0016 -0.0029 0.0053 -0.0008 -0.0004 0.0005 -0.0016 -0.0002
33 -0.0007 -0.0021 0.0043 -0.0070 0.0026 -0.0040 -0.0029 0.0066
34 -0.0023 -0.0021 0.0001 0.0016 0.0002 -0.0003 0.0003 -0.0004
35 -0.0015 -0.0039 0.0005 -0.0010 -0.0018 0.0008 -0.0015 -0.0041
36 -0.0007 -0.0017 0.0000 0.0005 -0.0007 0.0000 -0.0007 -0.0018
37 0.0000 0.0000 0.0001 -0.0001 -0.0002 0.0002 -0.0004 -0.0003
38 0.0003 -0.0004 0.0002 -0.0026 0.0002 0.0002 -0.0014 -0.0004
39 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000
40 -0.0013 -0.0020 0.0006 -0.4209 0.1451 -0.0872 -0.1305 -0.0144
41 0.0028 0.0012 -0.0016 0.1509 -0.1878 0.0680 -0.0254 -0.3758
42 -0.0020 -0.0002 0.0009 -0.0905 0.0686 -0.1180 0.0189 0.2131
43 -0.0173 0.0096 0.0076 0.0002 -0.0001 0.0000 0.0001 -0.0001
44 -0.0198 0.0106 0.0065 -0.0001 0.0000 -0.0002 0.0000 0.0003
45 0.0029 -0.0027 -0.0010 0.0001 -0.0003 0.0003 0.0002 -0.0006
46 -0.0020 -0.0103 -0.0190 0.0004 -0.0006 0.0004 0.0000 -0.0008
47 -0.0006 -0.0098 -0.0188 0.0001 -0.0001 0.0001 -0.0001 -0.0004
48 0.0012 0.0032 0.0058 0.0005 -0.0002 0.0000 0.0003 -0.0002
49 0.1932 0.1408 -0.0283 -0.0002 -0.0001 0.0002 0.0000 -0.0003
50 0.1408 0.1975 -0.0380 -0.0004 0.0005 -0.0005 0.0004 0.0012
51 -0.0283 -0.0380 0.0584 -0.0001 0.0001 -0.0001 0.0000 0.0001
52 -0.0002 -0.0004 -0.0001 0.4814 -0.2113 0.1344 0.0131 0.0470
53 -0.0001 0.0005 0.0001 -0.2113 0.2213 -0.1241 0.0688 -0.0475
54 0.0002 -0.0005 -0.0001 0.1344 -0.1241 0.1089 -0.0466 0.0519
55 0.0000 0.0004 0.0000 0.0131 0.0688 -0.0466 0.1222 -0.0131
56 -0.0003 0.0012 0.0001 0.0470 -0.0475 0.0519 -0.0131 0.4515
57 0.0001 -0.0007 -0.0001 -0.0364 0.0520 -0.0104 0.0005 -0.2971
58 -0.0007 0.0000 -0.0012 0.0016 -0.0005 0.0010 0.0010 -0.0008
59 0.0007 0.0007 -0.0003 -0.0004 0.0006 -0.0012 -0.0002 0.0022
60 0.0001 0.0000 -0.0005 0.0022 -0.0011 0.0014 0.0011 -0.0014
61 -0.0005 0.0003 -0.0005 0.0004 -0.0001 0.0001 0.0005 0.0000
62 0.0006 0.0010 -0.0031 0.0019 0.0000 -0.0001 0.0016 0.0003
63 -0.0013 -0.0010 -0.0009 0.0012 -0.0005 0.0005 0.0005 -0.0005
64 0.0000 0.0000 0.0000 -0.0002 0.0001 0.0001 -0.0002 0.0001
65 0.0000 0.0000 0.0000 0.0002 0.0003 -0.0002 0.0004 0.0004
66 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0001
67 0.0001 -0.0002 0.0001 -0.0002 -0.0002 0.0000 -0.0004 -0.0004
68 -0.0007 0.0007 0.0000 0.0001 0.0010 -0.0006 0.0004 0.0024
69 0.0001 0.0001 0.0000 -0.0002 0.0004 -0.0001 0.0002 0.0011
70 0.0002 0.0001 0.0001 -0.0017 0.0001 -0.0002 -0.0004 0.0005
71 -0.0001 0.0002 0.0000 0.0003 0.0005 -0.0002 0.0002 0.0011
72 -0.0001 0.0001 0.0000 -0.0001 0.0002 0.0000 0.0001 0.0005
57 58 59 60 61 62 63 64
1 -0.0019 -0.0004 0.0006 -0.0018 0.0066 -0.0003 -0.0033 -0.0003
2 0.0008 0.0036 -0.0056 0.0095 -0.0001 0.0068 0.0013 -0.0002
3 0.0007 -0.0003 -0.0003 -0.0026 -0.0045 -0.0020 -0.0070 0.0003
4 0.0007 -0.0004 -0.0004 0.0000 -0.0003 0.0005 0.0008 0.0000
5 0.0008 -0.0011 0.0027 -0.0017 0.0009 -0.0006 -0.0016 0.0005
6 -0.0006 -0.0003 -0.0012 -0.0004 0.0005 -0.0010 -0.0002 0.0004
7 0.0002 0.0000 0.0014 -0.0001 0.0004 -0.0006 -0.0005 0.0019
8 0.0002 0.0006 -0.0004 -0.0016 -0.0001 -0.0012 -0.0007 -0.0030
9 0.0000 -0.0001 -0.0005 0.0000 -0.0001 0.0002 0.0004 0.0000
10 -0.0006 0.0009 -0.0004 -0.0001 0.0000 -0.0002 0.0002 0.0041
11 0.0007 0.0004 0.0008 0.0011 0.0003 0.0026 0.0010 -0.0052
12 0.0003 -0.0002 0.0008 0.0000 0.0000 0.0003 -0.0002 -0.0021
13 0.0056 -0.0001 -0.0009 0.0000 0.0005 0.0003 0.0000 0.0023
14 -0.0013 -0.0013 0.0011 -0.0006 -0.0006 -0.0008 -0.0012 -0.0051
15 0.0000 0.0003 0.0002 -0.0001 0.0001 0.0004 0.0004 -0.0009
16 0.0106 -0.0008 0.0001 -0.0004 -0.0010 -0.0006 -0.0008 -0.0005
17 0.0349 -0.0002 0.0007 -0.0020 -0.0014 -0.0011 -0.0007 0.0000
18 -0.0023 -0.0001 -0.0025 -0.0010 0.0002 -0.0011 0.0006 0.0000
19 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0004 0.0002 0.0004
20 -0.0002 0.0000 0.0002 -0.0002 0.0002 -0.0002 -0.0002 -0.0001
21 0.0000 0.0000 -0.0001 -0.0002 -0.0001 0.0001 0.0000 -0.0003
22 -0.0007 -0.0002 0.0001 -0.0003 0.0000 0.0001 0.0000 -0.0006
23 -0.0008 -0.0001 0.0001 -0.0001 -0.0002 -0.0004 -0.0002 0.0004
24 -0.0006 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0003
25 0.0035 0.0064 0.0015 -0.0325 0.0150 -0.0084 -0.0077 0.0000
26 -0.0012 0.0092 0.0260 0.0309 -0.0148 -0.0673 -0.0608 0.0004
27 -0.0015 -0.0320 0.0196 -0.0831 -0.0056 -0.0488 -0.0100 -0.0001
28 -0.0012 0.0048 0.0017 -0.0032 -0.0014 0.0005 0.0020 -0.0001
29 0.0001 -0.0019 -0.0025 -0.0072 -0.0024 -0.0022 -0.0054 0.0000
30 -0.0011 -0.0031 -0.0012 -0.0019 0.0005 0.0073 -0.0023 -0.0001
31 0.0001 -0.1204 0.0628 -0.0829 -0.0950 0.0021 -0.0123 0.0002
32 0.0010 0.0604 -0.2680 0.1552 0.0055 -0.4885 -0.0405 0.0002
33 -0.0015 -0.0829 0.1485 -0.3037 -0.0146 -0.0391 -0.1333 0.0006
34 0.0003 0.0012 0.0014 0.0022 -0.0004 0.0026 0.0009 -0.0003
35 0.0021 0.0020 -0.0009 -0.0005 0.0008 -0.0049 -0.0009 0.0001
36 0.0007 0.0008 -0.0001 -0.0011 0.0002 -0.0027 -0.0010 0.0001
37 0.0006 0.0000 -0.0001 0.0001 0.0000 -0.0002 0.0000 -0.3900
38 0.0006 -0.0004 -0.0010 -0.0012 -0.0002 -0.0028 -0.0010 0.2056
39 -0.0001 0.0000 -0.0002 0.0001 0.0000 -0.0002 0.0000 0.1069
40 0.0179 -0.0020 -0.0006 -0.0029 -0.0006 -0.0038 -0.0016 0.0008
41 0.2127 0.0012 -0.0026 0.0021 0.0001 -0.0004 0.0012 0.0000
42 -0.2249 -0.0020 0.0033 -0.0023 -0.0003 0.0005 -0.0013 -0.0002
43 0.0001 -0.0001 -0.0007 -0.0008 0.0007 -0.0023 0.0004 0.0000
44 -0.0001 -0.0003 0.0001 0.0006 0.0001 0.0008 0.0008 0.0000
45 0.0004 0.0009 0.0009 -0.0020 0.0006 -0.0021 0.0001 0.0000
46 0.0008 0.0000 0.0001 -0.0012 0.0007 0.0003 -0.0007 0.0000
47 0.0003 0.0011 0.0008 0.0022 -0.0006 0.0021 -0.0019 0.0000
48 0.0004 -0.0011 0.0004 -0.0025 -0.0002 0.0002 0.0001 -0.0001
49 0.0001 -0.0007 0.0007 0.0001 -0.0005 0.0006 -0.0013 0.0000
50 -0.0007 0.0000 0.0007 0.0000 0.0003 0.0010 -0.0010 0.0000
51 -0.0001 -0.0012 -0.0003 -0.0005 -0.0005 -0.0031 -0.0009 0.0000
52 -0.0364 0.0016 -0.0004 0.0022 0.0004 0.0019 0.0012 -0.0002
53 0.0520 -0.0005 0.0006 -0.0011 -0.0001 0.0000 -0.0005 0.0001
54 -0.0104 0.0010 -0.0012 0.0014 0.0001 -0.0001 0.0005 0.0001
55 0.0005 0.0010 -0.0002 0.0011 0.0005 0.0016 0.0005 -0.0002
56 -0.2971 -0.0008 0.0022 -0.0014 0.0000 0.0003 -0.0005 0.0001
57 0.2407 0.0001 -0.0006 0.0003 -0.0001 -0.0007 0.0003 0.0000
58 0.0001 0.0843 -0.0915 0.1259 0.0263 0.0207 -0.0047 -0.0001
59 -0.0006 -0.0915 0.3363 -0.2244 0.0263 -0.0917 0.0604 0.0000
60 0.0003 0.1259 -0.2244 0.3750 -0.0036 0.0386 0.0229 -0.0002
61 -0.0001 0.0263 0.0263 -0.0036 0.0474 -0.0133 0.0277 0.0000
62 -0.0007 0.0207 -0.0917 0.0386 -0.0133 0.6424 0.0507 -0.0002
63 0.0003 -0.0047 0.0604 0.0229 0.0277 0.0507 0.1299 -0.0002
64 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0002 -0.0002 0.3823
65 -0.0004 0.0001 0.0001 0.0003 0.0001 0.0005 0.0002 -0.1931
66 -0.0001 0.0000 0.0001 -0.0001 0.0000 0.0002 0.0000 -0.1042
67 0.0005 -0.0001 -0.0009 0.0006 0.0007 -0.0013 -0.0006 0.0001
68 -0.0011 -0.0004 0.0006 0.0009 -0.0006 0.0029 0.0005 -0.0002
69 -0.0006 -0.0008 -0.0015 0.0028 -0.0001 0.0010 0.0007 -0.0002
70 -0.0004 -0.0005 -0.0008 0.0002 -0.0003 -0.0008 -0.0002 0.0000
71 -0.0005 -0.0005 -0.0001 0.0009 -0.0003 0.0013 0.0005 -0.0001
72 0.0000 -0.0001 0.0003 0.0002 -0.0001 0.0010 0.0002 -0.0001
65 66 67 68 69 70 71 72
1 -0.0005 0.0000 -0.0010 -0.0032 -0.0028 0.0014 0.0019 0.0002
2 0.0002 0.0002 -0.0015 -0.0076 -0.0012 0.0100 -0.0044 -0.0006
3 0.0000 0.0000 0.0006 -0.0019 -0.0001 0.0006 -0.0009 0.0016
4 0.0019 0.0005 0.0142 0.0143 0.0061 -0.0702 0.0041 0.0008
5 0.0008 -0.0001 0.0258 -0.0392 -0.0339 -0.0104 0.0187 -0.0010
6 -0.0004 0.0017 0.0121 -0.0333 0.0017 -0.0029 -0.0013 0.0196
7 -0.0032 -0.0001 -0.0051 0.0042 0.0052 -0.0036 0.0045 0.0028
8 -0.0061 0.0002 -0.0005 0.0025 0.0004 -0.0038 -0.0075 -0.0024
9 0.0004 0.0028 0.0027 -0.0010 0.0002 -0.0009 0.0001 0.0006
10 0.0424 0.0003 -0.0004 0.0014 -0.0006 -0.0001 -0.0006 -0.0014
11 -0.0304 -0.0011 0.0005 -0.0003 -0.0004 -0.0022 0.0027 0.0007
12 -0.0122 -0.0038 -0.0005 0.0016 -0.0002 0.0003 0.0003 -0.0005
13 0.0016 -0.0007 0.0005 0.0001 0.0001 -0.0006 0.0008 0.0007
14 0.0042 0.0014 0.0013 -0.0005 -0.0002 -0.0006 0.0003 0.0006
15 -0.0002 -0.0002 0.0000 -0.0003 0.0002 0.0001 -0.0004 0.0000
16 0.0003 0.0000 0.0011 0.0018 0.0005 -0.0021 0.0018 0.0003
17 -0.0009 0.0002 -0.0008 -0.0010 -0.0007 -0.0004 0.0004 -0.0011
18 -0.0001 -0.0006 -0.0003 0.0007 -0.0004 0.0013 -0.0004 -0.0012
19 -0.0001 -0.0002 0.0002 -0.0004 -0.0004 -0.0016 0.0034 0.0008
20 0.0001 0.0001 0.0005 0.0012 0.0009 0.0027 0.0011 -0.0001
21 0.0001 -0.0006 0.0001 -0.0015 -0.0001 0.0000 -0.0001 0.0001
22 -0.0019 0.0003 0.0002 -0.0002 -0.0001 0.0002 0.0001 0.0000
23 -0.0002 -0.0002 -0.0001 0.0002 0.0002 0.0001 0.0002 0.0001
24 0.0005 0.0004 -0.0001 -0.0002 -0.0001 0.0000 0.0000 0.0000
25 -0.0001 0.0000 -0.0099 -0.0054 0.0042 -0.0011 -0.0015 -0.0016
26 0.0001 -0.0001 -0.0009 0.0008 0.0015 -0.0015 0.0007 -0.0007
27 0.0003 -0.0001 0.0029 0.0012 -0.0001 -0.0014 0.0006 0.0010
28 0.0001 0.0001 -0.0010 0.0016 0.0008 -0.0003 0.0006 0.0003
29 -0.0001 0.0000 0.0009 -0.0007 0.0003 0.0007 0.0000 0.0002
30 0.0002 0.0001 -0.0009 0.0000 -0.0001 -0.0014 -0.0002 -0.0007
31 -0.0002 0.0000 -0.0018 0.0023 0.0000 0.0017 0.0011 0.0009
32 -0.0006 -0.0003 0.0035 -0.0009 0.0010 0.0020 -0.0005 -0.0005
33 -0.0008 0.0001 0.0036 0.0005 -0.0049 0.0018 -0.0016 0.0005
34 0.0006 0.0001 -0.1304 -0.0246 -0.0102 -0.4505 -0.1222 -0.0672
35 -0.0009 0.0000 -0.0156 -0.4191 -0.1954 -0.1270 -0.1662 -0.0459
36 -0.0002 -0.0002 -0.0084 -0.1932 -0.1854 -0.0715 -0.0483 -0.1024
37 0.1525 0.1041 -0.0004 0.0007 0.0007 0.0002 0.0001 0.0002
38 -0.1367 -0.0575 0.0013 -0.0007 -0.0006 0.0025 -0.0003 -0.0003
39 -0.0447 -0.0330 0.0001 -0.0001 -0.0002 0.0001 0.0000 0.0000
40 -0.0007 -0.0002 0.0005 -0.0005 0.0001 0.0020 -0.0007 -0.0005
41 -0.0005 -0.0001 0.0007 -0.0035 -0.0015 0.0002 -0.0018 -0.0006
42 0.0006 0.0002 -0.0004 0.0018 0.0006 0.0009 0.0008 -0.0002
43 0.0000 0.0000 0.0000 -0.0009 0.0002 0.0000 0.0000 0.0001
44 0.0000 0.0000 -0.0003 0.0017 0.0002 0.0002 0.0005 0.0003
45 0.0000 0.0000 0.0002 -0.0006 -0.0003 -0.0005 -0.0004 -0.0004
46 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0003 -0.0001 -0.0001
47 0.0000 0.0000 0.0001 -0.0001 -0.0001 0.0000 0.0000 0.0000
48 0.0001 0.0000 0.0002 0.0001 -0.0001 -0.0001 0.0002 0.0002
49 0.0000 0.0000 0.0001 -0.0007 0.0001 0.0002 -0.0001 -0.0001
50 0.0000 0.0000 -0.0002 0.0007 0.0001 0.0001 0.0002 0.0001
51 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000
52 0.0002 0.0000 -0.0002 0.0001 -0.0002 -0.0017 0.0003 -0.0001
53 0.0003 0.0000 -0.0002 0.0010 0.0004 0.0001 0.0005 0.0002
54 -0.0002 -0.0001 0.0000 -0.0006 -0.0001 -0.0002 -0.0002 0.0000
55 0.0004 0.0001 -0.0004 0.0004 0.0002 -0.0004 0.0002 0.0001
56 0.0004 0.0001 -0.0004 0.0024 0.0011 0.0005 0.0011 0.0005
57 -0.0004 -0.0001 0.0005 -0.0011 -0.0006 -0.0004 -0.0005 0.0000
58 0.0001 0.0000 -0.0001 -0.0004 -0.0008 -0.0005 -0.0005 -0.0001
59 0.0001 0.0001 -0.0009 0.0006 -0.0015 -0.0008 -0.0001 0.0003
60 0.0003 -0.0001 0.0006 0.0009 0.0028 0.0002 0.0009 0.0002
61 0.0001 0.0000 0.0007 -0.0006 -0.0001 -0.0003 -0.0003 -0.0001
62 0.0005 0.0002 -0.0013 0.0029 0.0010 -0.0008 0.0013 0.0010
63 0.0002 0.0000 -0.0006 0.0005 0.0007 -0.0002 0.0005 0.0002
64 -0.1931 -0.1042 0.0001 -0.0002 -0.0002 0.0000 -0.0001 -0.0001
65 0.1692 0.0567 -0.0001 0.0003 0.0001 -0.0004 0.0001 0.0001
66 0.0567 0.0339 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000
67 -0.0001 -0.0001 0.1393 0.0693 0.0330 -0.0056 -0.0810 -0.0455
68 0.0003 0.0000 0.0693 0.5018 0.2683 -0.0585 -0.0444 -0.0431
69 0.0001 0.0000 0.0330 0.2683 0.1838 -0.0347 -0.0411 0.0020
70 -0.0004 -0.0001 -0.0056 -0.0585 -0.0347 0.5336 0.1875 0.1094
71 0.0001 0.0000 -0.0810 -0.0444 -0.0411 0.1875 0.1976 0.0921
72 0.0001 0.0000 -0.0455 -0.0431 0.0020 0.1094 0.0921 0.0793
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.1639 [ 0.7874]
d_dipole_x/ = 0.0616 [ 0.2957]
d_dipole_x/ = 0.1206 [ 0.5791]
d_dipole_x/ = -0.1082 [ -0.5196]
d_dipole_x/ = 0.2316 [ 1.1126]
d_dipole_x/ = 0.0250 [ 0.1201]
d_dipole_x/ = -0.0396 [ -0.1902]
d_dipole_x/ = -0.2002 [ -0.9614]
d_dipole_x/ = -0.0552 [ -0.2653]
d_dipole_x/ = -0.0218 [ -0.1049]
d_dipole_x/ = 0.1455 [ 0.6988]
d_dipole_x/ = 0.0431 [ 0.2073]
d_dipole_x/ = -0.0626 [ -0.3007]
d_dipole_x/ = 0.1509 [ 0.7249]
d_dipole_x/ = -0.0433 [ -0.2080]
d_dipole_x/ = -0.1008 [ -0.4840]
d_dipole_x/ = -0.1877 [ -0.9015]
d_dipole_x/ = 0.0168 [ 0.0805]
d_dipole_x/ = 0.1246 [ 0.5985]
d_dipole_x/ = 0.0948 [ 0.4554]
d_dipole_x/ = 0.0466 [ 0.2239]
d_dipole_x/ = 0.1025 [ 0.4925]
d_dipole_x/ = 0.0300 [ 0.1443]
d_dipole_x/ = 0.0611 [ 0.2933]
d_dipole_x/ = -0.2912 [ -1.3987]
d_dipole_x/ = -0.0518 [ -0.2489]
d_dipole_x/ = -0.2464 [ -1.1834]
d_dipole_x/ = 0.2377 [ 1.1416]
d_dipole_x/ = -0.1013 [ -0.4867]
d_dipole_x/ = 0.0374 [ 0.1794]
d_dipole_x/ = 0.4357 [ 2.0930]
d_dipole_x/ = 0.0290 [ 0.1392]
d_dipole_x/ = 0.5184 [ 2.4901]
d_dipole_x/ = 1.7185 [ 8.2544]
d_dipole_x/ = -0.0094 [ -0.0453]
d_dipole_x/ = 0.0319 [ 0.1533]
d_dipole_x/ = -0.1802 [ -0.8654]
d_dipole_x/ = -0.0902 [ -0.4331]
d_dipole_x/ = -0.0414 [ -0.1988]
d_dipole_x/ = 1.5921 [ 7.6472]
d_dipole_x/ = -0.0216 [ -0.1036]
d_dipole_x/ = 0.0260 [ 0.1248]
d_dipole_x/ = -0.0400 [ -0.1922]
d_dipole_x/ = 0.0607 [ 0.2916]
d_dipole_x/ = 0.0433 [ 0.2080]
d_dipole_x/ = 0.0815 [ 0.3913]
d_dipole_x/ = -0.0174 [ -0.0838]
d_dipole_x/ = -0.0268 [ -0.1286]
d_dipole_x/ = 0.0242 [ 0.1162]
d_dipole_x/ = -0.0028 [ -0.0136]
d_dipole_x/ = -0.0361 [ -0.1736]
d_dipole_x/ = -1.0047 [ -4.8256]
d_dipole_x/ = 0.1464 [ 0.7034]
d_dipole_x/ = -0.0334 [ -0.1603]
d_dipole_x/ = -0.5373 [ -2.5808]
d_dipole_x/ = -0.0028 [ -0.0132]
d_dipole_x/ = -0.0414 [ -0.1988]
d_dipole_x/ = -0.3094 [ -1.4860]
d_dipole_x/ = 0.1021 [ 0.4906]
d_dipole_x/ = -0.2625 [ -1.2606]
d_dipole_x/ = -0.2344 [ -1.1260]
d_dipole_x/ = -0.0288 [ -0.1386]
d_dipole_x/ = -0.0685 [ -0.3290]
d_dipole_x/ = 0.1763 [ 0.8469]
d_dipole_x/ = -0.0374 [ -0.1796]
d_dipole_x/ = 0.0381 [ 0.1832]
d_dipole_x/ = -0.5283 [ -2.5377]
d_dipole_x/ = -0.0631 [ -0.3029]
d_dipole_x/ = -0.0483 [ -0.2320]
d_dipole_x/ = -1.1066 [ -5.3150]
d_dipole_x/ = -0.0807 [ -0.3877]
d_dipole_x/ = -0.0414 [ -0.1986]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0079 [ -0.0381]
d_dipole_y/ = 0.4274 [ 2.0529]
d_dipole_y/ = 0.2309 [ 1.1088]
d_dipole_y/ = 0.1177 [ 0.5652]
d_dipole_y/ = 0.0953 [ 0.4575]
d_dipole_y/ = -0.0628 [ -0.3016]
d_dipole_y/ = 0.2713 [ 1.3033]
d_dipole_y/ = -0.3283 [ -1.5770]
d_dipole_y/ = -0.0582 [ -0.2793]
d_dipole_y/ = 0.1457 [ 0.6999]
d_dipole_y/ = 1.8740 [ 9.0011]
d_dipole_y/ = 0.0484 [ 0.2324]
d_dipole_y/ = -0.3320 [ -1.5948]
d_dipole_y/ = -0.3100 [ -1.4891]
d_dipole_y/ = 0.0423 [ 0.2030]
d_dipole_y/ = -0.0158 [ -0.0759]
d_dipole_y/ = 0.1315 [ 0.6314]
d_dipole_y/ = -0.0014 [ -0.0065]
d_dipole_y/ = -0.0179 [ -0.0860]
d_dipole_y/ = 0.2132 [ 1.0242]
d_dipole_y/ = 0.0083 [ 0.0399]
d_dipole_y/ = 0.0422 [ 0.2028]
d_dipole_y/ = 0.0322 [ 0.1546]
d_dipole_y/ = -0.0182 [ -0.0873]
d_dipole_y/ = 0.0090 [ 0.0433]
d_dipole_y/ = -0.4701 [ -2.2581]
d_dipole_y/ = -0.2896 [ -1.3911]
d_dipole_y/ = -0.1883 [ -0.9045]
d_dipole_y/ = 0.2151 [ 1.0330]
d_dipole_y/ = -0.2165 [ -1.0401]
d_dipole_y/ = 0.0600 [ 0.2881]
d_dipole_y/ = 1.9554 [ 9.3921]
d_dipole_y/ = 0.4114 [ 1.9761]
d_dipole_y/ = 0.0521 [ 0.2504]
d_dipole_y/ = 1.1312 [ 5.4335]
d_dipole_y/ = 0.5134 [ 2.4661]
d_dipole_y/ = -0.0613 [ -0.2945]
d_dipole_y/ = -1.7781 [ -8.5404]
d_dipole_y/ = -0.0785 [ -0.3772]
d_dipole_y/ = -0.1185 [ -0.5694]
d_dipole_y/ = 0.9971 [ 4.7892]
d_dipole_y/ = -0.5594 [ -2.6869]
d_dipole_y/ = 0.0690 [ 0.3312]
d_dipole_y/ = -0.0214 [ -0.1028]
d_dipole_y/ = -0.0001 [ -0.0006]
d_dipole_y/ = 0.0284 [ 0.1365]
d_dipole_y/ = 0.0247 [ 0.1185]
d_dipole_y/ = -0.0708 [ -0.3399]
d_dipole_y/ = -0.0460 [ -0.2210]
d_dipole_y/ = 0.0052 [ 0.0248]
d_dipole_y/ = 0.0347 [ 0.1667]
d_dipole_y/ = 0.2755 [ 1.3231]
d_dipole_y/ = -0.4727 [ -2.2703]
d_dipole_y/ = 0.1915 [ 0.9196]
d_dipole_y/ = -0.0635 [ -0.3050]
d_dipole_y/ = -0.7003 [ -3.3639]
d_dipole_y/ = 0.3498 [ 1.6803]
d_dipole_y/ = 0.0859 [ 0.4124]
d_dipole_y/ = -0.7688 [ -3.6928]
d_dipole_y/ = 0.1948 [ 0.9358]
d_dipole_y/ = -0.0359 [ -0.1723]
d_dipole_y/ = -1.3747 [ -6.6031]
d_dipole_y/ = -0.1997 [ -0.9592]
d_dipole_y/ = -0.0567 [ -0.2722]
d_dipole_y/ = 0.4532 [ 2.1768]
d_dipole_y/ = 0.0314 [ 0.1506]
d_dipole_y/ = 0.0324 [ 0.1555]
d_dipole_y/ = -0.7734 [ -3.7146]
d_dipole_y/ = -0.2925 [ -1.4051]
d_dipole_y/ = -0.2168 [ -1.0415]
d_dipole_y/ = -0.4620 [ -2.2193]
d_dipole_y/ = -0.1544 [ -0.7414]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0918 [ -0.4408]
d_dipole_z/ = 0.1661 [ 0.7978]
d_dipole_z/ = 0.0100 [ 0.0480]
d_dipole_z/ = 0.0386 [ 0.1856]
d_dipole_z/ = -0.1401 [ -0.6731]
d_dipole_z/ = 0.0374 [ 0.1799]
d_dipole_z/ = 0.0121 [ 0.0580]
d_dipole_z/ = 0.0187 [ 0.0899]
d_dipole_z/ = -0.0508 [ -0.2440]
d_dipole_z/ = 0.0287 [ 0.1381]
d_dipole_z/ = 0.0826 [ 0.3967]
d_dipole_z/ = 0.0983 [ 0.4721]
d_dipole_z/ = 0.0031 [ 0.0150]
d_dipole_z/ = -0.0597 [ -0.2867]
d_dipole_z/ = -0.0574 [ -0.2757]
d_dipole_z/ = 0.0382 [ 0.1834]
d_dipole_z/ = 0.0689 [ 0.3309]
d_dipole_z/ = 0.0309 [ 0.1482]
d_dipole_z/ = 0.0132 [ 0.0635]
d_dipole_z/ = 0.1562 [ 0.7504]
d_dipole_z/ = 0.1521 [ 0.7306]
d_dipole_z/ = 0.0176 [ 0.0843]
d_dipole_z/ = -0.0716 [ -0.3438]
d_dipole_z/ = 0.1239 [ 0.5952]
d_dipole_z/ = -0.1251 [ -0.6010]
d_dipole_z/ = -0.2778 [ -1.3342]
d_dipole_z/ = -0.8025 [ -3.8548]
d_dipole_z/ = 0.0230 [ 0.1103]
d_dipole_z/ = -0.1689 [ -0.8114]
d_dipole_z/ = 0.3060 [ 1.4700]
d_dipole_z/ = 0.5078 [ 2.4393]
d_dipole_z/ = 0.2419 [ 1.1619]
d_dipole_z/ = 1.7788 [ 8.5442]
d_dipole_z/ = 0.0476 [ 0.2288]
d_dipole_z/ = 0.6043 [ 2.9027]
d_dipole_z/ = 0.5393 [ 2.5902]
d_dipole_z/ = -0.0365 [ -0.1754]
d_dipole_z/ = -0.0835 [ -0.4009]
d_dipole_z/ = -0.3213 [ -1.5433]
d_dipole_z/ = -0.0572 [ -0.2746]
d_dipole_z/ = -0.6458 [ -3.1017]
d_dipole_z/ = 0.6317 [ 3.0341]
d_dipole_z/ = -0.0199 [ -0.0955]
d_dipole_z/ = 0.0730 [ 0.3508]
d_dipole_z/ = 0.0133 [ 0.0638]
d_dipole_z/ = -0.0357 [ -0.1716]
d_dipole_z/ = -0.0823 [ -0.3953]
d_dipole_z/ = -0.0091 [ -0.0439]
d_dipole_z/ = 0.0561 [ 0.2693]
d_dipole_z/ = 0.0973 [ 0.4674]
d_dipole_z/ = 0.0357 [ 0.1716]
d_dipole_z/ = -0.1023 [ -0.4912]
d_dipole_z/ = 0.1914 [ 0.9195]
d_dipole_z/ = -0.3241 [ -1.5569]
d_dipole_z/ = 0.1177 [ 0.5655]
d_dipole_z/ = 0.3720 [ 1.7868]
d_dipole_z/ = -0.4801 [ -2.3061]
d_dipole_z/ = -0.2631 [ -1.2636]
d_dipole_z/ = 0.2846 [ 1.3672]
d_dipole_z/ = -0.9030 [ -4.3373]
d_dipole_z/ = -0.0727 [ -0.3493]
d_dipole_z/ = -0.1910 [ -0.9176]
d_dipole_z/ = -0.4194 [ -2.0145]
d_dipole_z/ = 0.0307 [ 0.1475]
d_dipole_z/ = 0.0194 [ 0.0931]
d_dipole_z/ = 0.3153 [ 1.5144]
d_dipole_z/ = 0.0484 [ 0.2323]
d_dipole_z/ = -0.3594 [ -1.7264]
d_dipole_z/ = -0.3774 [ -1.8127]
d_dipole_z/ = -0.1225 [ -0.5883]
d_dipole_z/ = -0.1557 [ -0.7477]
d_dipole_z/ = -0.3088 [ -1.4834]
triangle hessian written to
/pic/people/bylaska/Projects/SNWC/b3lyp-tetryl-4-OH_3237/dft-b3lyp-H6C7O7N4-3237.hess
derivative dipole written to
/pic/people/bylaska/Projects/SNWC/b3lyp-tetryl-4-OH_3237/dft-b3lyp-H6C7O7N4-3237.fd_ddipole
Deleting state for dft with suffix hess
/pic/people/bylaska/Projects/SNWC/b3lyp-tetryl-4-OH_3237/dft-b3lyp-H6C7O7N4-3237.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
C 1 -1.3303865D-01 1.2458275D-01 -3.3624921D-01 1.2000000D+01
C 2 -2.4052325D+00 -1.1188259D+00 2.3738027D-01 1.2000000D+01
C 3 -2.6740853D+00 -3.7134367D+00 1.0815215D-01 1.2000000D+01
C 4 -6.0581737D-01 -5.2024169D+00 -5.3913810D-01 1.2000000D+01
C 5 1.6855158D+00 -4.0556568D+00 -1.1207097D+00 1.2000000D+01
C 6 1.8614378D+00 -1.4475869D+00 -1.0610300D+00 1.2000000D+01
H 7 -4.4734318D+00 -4.5741996D+00 5.2535086D-01 1.0078250D+00
H 8 3.3349023D+00 -5.1499278D+00 -1.6228614D+00 1.0078250D+00
N 9 1.8184611D-01 2.7742852D+00 -2.0299155D-01 1.4003070D+01
C 10 -7.4316392D-01 4.5218074D+00 -2.1230900D+00 1.2000000D+01
N 11 8.6665690D-01 3.7617152D+00 2.1225885D+00 1.4003070D+01
N 12 -4.6881428D+00 3.0825754D-01 1.0183914D+00 1.4003070D+01
O 13 -9.5401731D-01 -7.7360385D+00 -5.8185830D-01 1.5994910D+01
N 14 4.3235349D+00 -3.6800613D-01 -1.8281930D+00 1.4003070D+01
H 15 -2.5112869D+00 5.4011999D+00 -1.5422215D+00 1.0078250D+00
H 16 -1.0149164D+00 3.4392517D+00 -3.8449483D+00 1.0078250D+00
H 17 6.6685905D-01 5.9732494D+00 -2.4656910D+00 1.0078250D+00
O 18 6.2133875D+00 -1.4874538D+00 -1.1180565D+00 1.5994910D+01
O 19 4.2917035D+00 1.5086836D+00 -3.1704188D+00 1.5994910D+01
O 20 1.5019446D+00 2.2409529D+00 3.7483348D+00 1.5994910D+01
O 21 8.2062915D-01 6.0565112D+00 2.3137194D+00 1.5994910D+01
H 22 5.8979856D-01 -8.5978469D+00 -1.0108434D+00 1.0078250D+00
O 23 -4.3917378D+00 2.2934301D+00 2.1528996D+00 1.5994910D+01
O 24 -6.7286316D+00 -6.3154250D-01 4.7699375D-01 1.5994910D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.72661D+01
2 8.97034D-01 5.43951D+01
3 -9.83363D+00 3.66103D+00 1.82030D+01
4 -1.89796D+01-7.83612D+00 3.89336D+00 4.59665D+01
5 -3.26638D+00-1.25715D+01 1.72145D-01 7.18957D+00 5.56502D+01
6 3.99227D+00 1.29277D+00-6.11251D+00-7.95255D+00 3.26535D+00 1.49850D+01
7 1.97999D+00-2.10140D+00-6.36702D-01-1.03557D+01-5.30141D+00 9.54500D-01 5.82331D+01
8 -5.94412D+00-1.70320D+00 1.63316D+00-8.07765D-01-2.77191D+01-1.78209D+00 3.02045D+00 5.92452D+01
9 -7.97796D-01 4.18709D-01 8.52457D-01 1.32544D+00-7.82169D-02-5.24741D+00-1.25076D+01 2.49376D+00 1.41876D+01
10 -5.79951D+00 5.85749D-01 1.60779D+00 3.45993D+00 5.76213D+00-5.40757D-01-2.13044D+01 3.86838D+00 4.31035D+00 5.52144D+01
11 5.87739D-01 3.20722D-01-2.41477D-01 1.92484D+00-3.00736D+00-6.63197D-01 9.07746D+00-1.41398D+01-2.96973D+00-1.74781D-01
12 1.55810D+00-1.12639D-01-5.62108D-01-8.89280D-01-2.01870D+00 7.39181D-02 4.81824D+00-1.44299D+00-7.04904D+00-1.17605D+01
13 3.19758D+00 1.13922D+00-5.44603D-01-1.69239D+00-1.85753D+00 3.35329D-01-3.74350D+00 1.89383D+00 1.36384D+00-2.32569D+01
14 5.20312D+00-2.87483D+00-1.57550D+00-2.55265D+00-3.42617D+00 5.26214D-01-6.37644D-01 4.82134D+00 5.23370D-01-2.27994D+00
15 -4.36213D-01-5.61637D-01 6.33215D-01 3.37432D-01 3.13952D-01-1.36423D-01 1.17896D+00-3.49574D-01 2.37896D-01 4.84288D+00
16 -1.72346D+01 8.91369D+00 4.85757D+00-5.01458D+00-1.51370D+00 1.29827D+00-1.02798D+00 2.15676D+00 5.07264D-01 1.95228D+00
17 3.92118D+00-1.45156D+01-2.18280D+00 3.10866D+00 4.46577D+00-4.85554D-01 1.53169D+00-4.07810D+00-7.15524D-01-6.87623D+00
18 4.48817D+00-2.95043D+00-6.67623D+00 1.52538D+00 4.23260D-01 4.97861D-02 3.70161D-01-7.31782D-01-1.95981D-01-7.25712D-01
19 6.28526D-01 1.73441D-01 2.27100D-01 7.75284D-01-8.89442D-01 8.36673D-02-8.09452D+01-3.15044D+01 1.68338D+01-4.46336D+00
20 1.28489D+00-1.84995D+00-5.59770D-01-6.53624D+00-7.14309D-01 1.93576D+00-3.13882D+01-3.16890D+01 6.74976D+00 5.27852D+00
21 4.01156D-01-2.13952D-01 1.24401D+00-7.71860D-02-1.23165D+00 1.34802D+00 1.65476D+01 6.78437D+00-1.46021D+01 1.67288D+00
22 4.85413D-01-4.90631D-01 2.28400D-01 2.30999D-02-4.40459D-01-7.76919D-02-9.09165D-01-8.68233D-01 5.74397D-01-4.40888D+00
23 -9.77873D-01-9.91733D-01 1.98656D-01-1.42226D-01-3.91837D-01 3.81266D-02-9.23849D-01-4.44208D-02 1.91345D-01-3.98268D+00
24 1.82429D-01-8.91299D-03 1.28287D+00-4.07140D-02-4.69585D-04-8.13780D-02 4.60702D-01 3.04292D-01 1.33330D+00 8.63124D-01
25 -4.78638D+00-7.63091D-01-9.81343D-01 3.06341D-01-2.20564D+00-1.45368D-01-3.82767D-01-2.59859D-03 2.32283D-01-5.47168D-02
26 -1.74107D+00-1.87273D+01 1.41150D-01-1.11553D+00-2.54692D+00 2.50892D-01-5.29885D-01 3.26243D-01 1.19081D-01 1.24574D-02
27 -1.11546D+00 5.15605D-01-6.29363D+00-1.51758D-01 1.27862D-01 2.94807D-01 2.89419D-02 1.51585D-02 4.27250D-01 6.14247D-02
28 -3.49278D-01-8.79560D-02 7.59212D-01 1.79952D-02-2.34390D-01-6.32950D-02-6.65678D-02-2.84042D-02-5.79050D-02 2.58939D-02
29 6.89871D-01-1.69856D+00 1.41370D+00 8.33729D-02 1.17180D-01-4.98689D-02 3.15685D-02-1.19004D-03-6.42077D-02 1.75786D-02
30 5.05478D-01 6.02148D-01 4.17425D-01-6.00594D-02-8.85808D-02 2.64169D-02-6.65972D-03-8.50774D-02-6.24651D-03-1.23964D-02
31 -8.53192D-01-1.17472D+00 1.27689D-01-1.00725D-02-3.93922D-03-9.29783D-02 2.37426D-02 5.60101D-03 7.61645D-02-2.27130D-02
32 -7.37060D-01-2.73581D+00-3.20107D+00 1.53705D-01 5.92801D-03-5.62240D-02 3.96605D-02 2.32991D-02 6.97618D-02 1.09233D-02
33 6.87287D-01-3.20180D+00 4.67625D-01 2.30899D-02 7.88368D-01-9.02262D-02 2.78745D-01 1.33193D-01-1.31377D-01-6.62752D-02
34 -2.40574D+00 7.47487D-01 5.10832D-01-8.05915D+00 3.39070D-01 7.25495D-01 2.37382D-01 1.82473D+00 1.77885D-01 3.98037D-01
35 -7.73630D-02 2.10998D+00 4.88814D-01-4.39726D-02-8.19999D+00 4.07573D-01 2.57389D+00-1.88548D+00-1.08494D+00-2.91051D-01
36 9.11996D-01 5.81675D-02-1.23919D-01 8.78292D-01 2.15678D-01-6.21688D+00-9.27995D-02-3.06778D-01-1.38112D-02 1.73387D-01
37 4.35642D-01-9.22368D-02-1.45790D-01-5.51112D-01-3.38230D-01 1.92644D-01 6.46088D-01 3.28051D+00 1.55401D-01-7.89413D+00
38 -1.07605D-01-3.68636D-01 1.70043D-01 2.28847D-01 4.64849D-01-3.53724D-02 7.90079D-01-3.76732D+00-4.61754D-01-4.01669D+00
39 -1.58906D-01-1.11729D-03-4.12802D-02 2.41778D-01 1.27641D-01 2.42044D-01 2.67907D-02-1.14687D+00 4.30285D-01 1.05859D+00
40 -2.35610D+00-3.57794D-03 6.59872D-01 1.22631D-01 3.32541D-01 2.52359D-01-2.98200D-02 1.30806D-01-1.20899D-02 5.02639D-01
41 8.95384D-01 1.99653D+00-1.73790D-01 5.97019D-01-5.14030D-02-9.67621D-02 1.20417D-01-1.80022D-01-7.36211D-02 1.40447D-01
42 8.72214D-01 9.32395D-02-2.58354D-01-1.30807D-02-3.13221D-01 4.20794D-01-1.12195D-01 3.65133D-02-8.38985D-02 1.38209D-01
43 -3.78257D-01-3.30398D-01 7.84131D-03 8.14526D-03 3.30296D-02-5.11282D-02 8.12556D-03 2.78006D-02-1.96359D-04 2.15375D-02
44 5.87463D-01 4.22475D-01 3.04404D-01 1.58619D-01 8.25340D-02 1.00551D-01-4.66234D-02 1.82858D-01-6.32806D-03-1.42611D-01
45 -5.42552D-01-3.46147D-01-9.94188D-02-5.68384D-02-2.28180D-02-5.81744D-03-5.44403D-03-8.60175D-02 7.76424D-03 7.23832D-02
46 1.23461D-01-1.82999D-01-4.63341D-03 7.34061D-03-3.60462D-02 4.91573D-02 4.74606D-03-1.53650D-02-9.87359D-03-3.01976D-02
47 -3.84520D-02 1.64690D-01 1.79576D-01 1.08357D-01 7.78198D-03 7.15007D-02 2.40201D-02 3.57731D-02-7.33226D-03 6.48020D-02
48 -4.95604D-04-4.26716D-01 1.41276D-01 4.27368D-02 1.12660D-01 3.74740D-02 5.53061D-02-5.97234D-03-2.41651D-02 3.48144D-02
49 1.36083D-01 7.99525D-02-5.08700D-01-5.85445D-02 1.83648D-01 3.28268D-02 5.80872D-03-8.73510D-02 5.53902D-02 5.33113D-02
50 3.48623D-02-8.32684D-02 1.03463D+00 7.96302D-02-9.29220D-02-2.65070D-03-3.45937D-02-1.63990D-01-5.22896D-02 1.13412D-01
51 1.88945D-01-1.48824D-01-7.87815D-01-3.66246D-02 1.20423D-01 5.52340D-02 8.07424D-02 2.85007D-02 2.29680D-02 6.36262D-02
52 -8.26182D-02-7.36503D-01-7.10312D-02-1.15437D-01 6.85285D-02 1.20705D-01-4.57380D-02 4.30696D-02 1.63606D-03 2.29162D-02
53 -1.70286D-01-1.50897D-01-2.76436D-02-1.26873D-01 3.17152D-02 2.86207D-02-4.26051D-02 2.87595D-02 3.31288D-02 7.76083D-02
54 1.16920D-02-7.71356D-02 1.18471D-01 2.76288D-02 9.88871D-02-7.92825D-02 4.72209D-02-5.23875D-02-6.65578D-03-9.67245D-02
55 -9.23387D-02-1.32340D-02 8.77047D-02 8.78249D-02 5.58450D-02-2.98615D-02 2.09660D-02-1.21055D-01-3.50045D-03-9.23056D-02
56 7.02695D-02-5.70064D-01-3.66052D-02-1.64781D-01-4.56622D-02-7.09402D-02-2.41940D-02 3.13325D-04 3.63333D-02-8.79541D-02
57 -1.37841D-01 5.66748D-02 4.92454D-02 5.20746D-02 5.97653D-02-4.24033D-02 1.46210D-02 1.09728D-02-3.40062D-03-4.13864D-02
58 -2.83655D-02 2.62996D-01-1.88318D-02-2.78860D-02-8.07041D-02-2.36513D-02-1.43704D-03 4.35050D-02-9.74637D-03 6.48196D-02
59 4.25505D-02-4.02152D-01-1.97901D-02-2.66448D-02 1.94412D-01-8.74736D-02 9.76528D-02-2.78120D-02-3.48614D-02-2.73644D-02
60 -1.33440D-01 6.87227D-01-1.87713D-01-2.68939D-03-1.19617D-01-3.07029D-02-9.05723D-03-1.12536D-01 2.09975D-03-7.48712D-03
61 4.76913D-01-7.05876D-03-3.26483D-01-1.91918D-02 6.41857D-02 3.29360D-02 2.94400D-02-1.02869D-02-9.92615D-03-8.78124D-04
62 -2.01608D-02 4.87803D-01-1.44749D-01 3.45318D-02-4.13175D-02-7.02458D-02-4.26168D-02-8.69101D-02 1.60792D-02-1.50892D-02
63 -2.36815D-01 9.43911D-02-5.07496D-01 5.51225D-02-1.17829D-01-1.68681D-02-3.25981D-02-5.28317D-02 2.95597D-02 1.22837D-02
64 -7.30846D-02-6.96692D-02 7.83621D-02-9.11081D-06 1.38328D-01 1.11291D-01 5.39028D-01-8.68048D-01-4.65828D-03 1.19243D+00
65 -1.30400D-01 6.08314D-02 1.36351D-02 5.34706D-01 2.24538D-01-1.29155D-01-9.07656D-01-1.74510D+00 1.04286D-01 1.21837D+01
66 1.09681D-02 5.62485D-02-1.42837D-02 1.38609D-01-2.68825D-02 4.85232D-01-1.61708D-02 5.49276D-02 7.96860D-01 9.28823D-02
67 -7.55710D-02-1.06943D-01 4.12177D-02 1.02472D+00 1.86452D+00 8.74678D-01-3.64766D-01-3.54752D-02 1.91874D-01-2.57078D-02
68 -2.33290D-01-5.45751D-01-1.38508D-01 1.03295D+00-2.82610D+00-2.40088D+00 3.04829D-01 1.81264D-01-7.45623D-02 1.03081D-01
69 -1.99744D-01-8.73281D-02-9.54401D-03 4.41448D-01-2.44531D+00 1.23901D-01 3.74462D-01 2.97364D-02 1.43716D-02-4.55473D-02
70 9.96767D-02 7.23233D-01 4.26107D-02-5.06950D+00-7.47178D-01-2.09619D-01-2.61329D-01-2.76705D-01-6.70384D-02-5.95683D-03
71 1.36137D-01-3.16334D-01-6.48670D-02 2.96462D-01 1.35060D+00-9.57460D-02 3.23703D-01-5.39219D-01 7.38813D-03-4.06754D-02
72 1.51767D-02-4.15914D-02 1.12418D-01 5.63224D-02-7.11606D-02 1.41420D+00 2.03863D-01-1.73217D-01 4.56636D-02-1.01055D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.82434D+01
12 2.46745D+00 1.63378D+01
13 -7.87013D+00 4.62406D+00 5.68796D+01
14 -1.29778D+01 6.64989D-02-1.80579D+00 5.89279D+01
15 1.72195D+00-6.71983D+00-1.31119D+01 2.75716D+00 1.40169D+01
16 -2.94178D+00-7.25325D-01-9.73552D+00-2.59685D+00 1.01979D+00 4.44912D+01
17 -1.69872D+00 2.15809D+00 2.21652D+00-2.78774D+01-1.73545D+00-4.29572D+00 5.75879D+01
18 7.30691D-01 2.18444D-01 1.16063D+00-3.06280D-01-5.08744D+00-9.26017D+00 1.63399D+00 1.57646D+01
19 -3.07373D+00 1.46837D+00-6.09610D-01 8.05301D-01 5.48149D-01 6.21454D-02 4.55775D-01-5.36663D-02 2.94480D+02
20 3.03139D+00-1.52761D+00 6.23391D-01 1.77278D-01-2.61323D-01-1.26080D-01-3.64669D-01 1.03949D-01 1.16002D+02 1.09511D+02
21 1.65840D+00 1.56858D+00 3.81912D-01-4.16940D-01 1.26533D+00 2.12591D-02 3.41661D-02-1.17848D-01-6.30979D+01-2.33851D+01
22 4.65008D+00 1.90326D+00-6.88516D+01 3.54505D+01 1.82246D+01 1.75331D+00 9.49773D-02-1.61834D-01-4.78062D-01 7.84603D-01
23 2.47740D+00 1.19010D+00 3.45269D+01-4.07179D+01-1.06011D+01 7.34728D+00-2.85665D+00-2.30549D+00-1.79407D-01 6.60979D-01
24 -2.05799D+00 1.30504D+00 1.79508D+01-1.10043D+01-1.53604D+01 8.22736D-01 7.75385D-01 1.06202D+00 9.00939D-02-2.23611D-01
25 3.56252D-03-6.87170D-03-1.15609D-01 9.50219D-02 2.31982D-01 7.91605D-01 1.37453D+00-5.86502D-02 3.90420D-02-3.52816D-01
26 -2.22381D-02-1.07440D-02 5.41853D-01 1.44069D-01-2.28372D-01 5.20293D-01-3.13416D+00-3.31960D-01 2.95026D-02-3.48732D-01
27 8.39774D-02-1.00683D-01 3.31355D-01-7.24582D-02 3.60588D-01-2.16401D-01-8.12022D-01 3.54007D-01-5.07915D-02-9.78391D-02
28 6.30046D-02 6.93569D-03-3.88556D-02-5.65338D-02 3.82929D-02-2.29548D-02 1.30424D-01 6.34064D-02 3.60800D-02-5.83869D-02
29 1.50789D-03 8.55235D-04-4.74202D-02-3.47329D-02-4.36123D-02-8.37569D-02 6.47859D-02 1.11440D-01-4.91002D-02 6.50713D-03
30 7.57294D-02 1.82382D-02 3.54205D-02-5.50711D-02-5.10006D-02 8.79752D-04-2.97994D-01-1.14369D-01 2.89141D-02-2.66107D-02
31 -5.49399D-02 1.92581D-02-1.38196D-01 1.12726D-01-4.65662D-02 1.45155D-01 4.26161D-01-6.44745D-02 1.51917D-02-2.90482D-03
32 -1.53828D-01-7.51874D-02 4.56270D-02-4.50864D-02 6.89932D-02-3.16898D-01-1.84090D-02 1.44113D-01-9.97172D-03 3.74497D-02
33 -2.00084D-01 6.29508D-02-1.28429D-01 2.45631D-01 2.89356D-02-6.80357D-02 3.98142D-01-1.43248D-01-7.00649D-03 2.86498D-01
34 -9.97126D-02 8.15996D-02-6.61960D-02-1.75502D-01-9.27249D-03-3.29528D-02-3.86103D-01 2.30319D-01-4.61607D-01-1.09813D+00
35 -4.80406D-01-7.04155D-02-1.61201D-01-1.44838D-01 5.86714D-02-6.13062D-01 1.49275D-01 5.19427D-02 1.35580D-01-1.89347D-01
36 -8.29847D-02 6.14089D-01-1.43834D-01-5.45771D-02-9.54354D-02 4.37956D-03 2.73251D-01 4.62301D-01-2.18811D-01-6.83127D-02
37 -3.69988D-01 1.26219D+00-1.31464D-01-3.32573D+00 3.98449D-02-4.84516D-01 4.98773D-01 2.56727D-01 2.99412D-01-2.98832D-01
38 -2.21417D+01 1.50402D-02-9.66323D-01-2.88902D+00 1.14806D-01-1.15247D-01 2.86970D-01-2.85754D-02-3.03705D-01 2.73450D-01
39 -7.90202D-01-3.32985D+00 1.96351D-01 8.04676D-01 6.75819D-01 2.67293D-01-2.43835D-01 4.21932D-01-3.05625D-01 1.24119D-01
40 -4.25713D-02 4.15245D-02-5.11965D-01-1.86279D+00 3.06341D-01-8.50163D+00-8.21225D-01 9.44225D-01-2.53392D-01-3.99723D-02
41 -5.48091D-01-2.71548D-02-2.80677D+00-1.21547D+00 1.00889D+00-3.00854D-01-8.34168D+00-7.53928D-01-8.36182D-02-5.77320D-02
42 -2.99336D-02 5.51551D-01-2.94186D-01 2.20917D-01 4.73276D-02 1.36822D+00-6.86222D-01-6.13598D+00 1.08105D-01 9.12565D-02
43 -4.67530D-02 1.99669D-03-1.76977D-02-3.87108D-04 1.76261D-02 5.66367D-02 1.08929D-01-1.46849D-02-5.18170D-02 4.07216D-03
44 8.06660D-02 4.24764D-02 2.68912D-02-1.42199D-02-5.15787D-02-1.45909D-01 7.20688D-02-4.29973D-02-2.11610D-01-2.50693D-01
45 5.62954D-03-1.65462D-02-2.31202D-02 1.95786D-02 2.91350D-02 6.74528D-02 7.33462D-02 1.79558D-02 8.72172D-02 8.20188D-02
46 1.66397D-02 9.80815D-03-3.94820D-02-5.59188D-02-6.79627D-03-1.70380D-02 4.82720D-02-5.79799D-03 2.58259D-01 1.18609D-01
47 6.92661D-03-4.77146D-02-1.77078D-02 1.12368D-01-2.23801D-02-1.78093D-02 3.92502D-02 5.25922D-02-1.52001D-01-7.70160D-02
48 9.37639D-02-1.91194D-02-9.69659D-02-6.16291D-02 4.39790D-04 6.34746D-03 1.80105D-01 4.24849D-02 8.29424D-03 1.99838D-02
49 -3.90168D-02-2.23824D-02-3.70845D-04 1.03233D-01 1.45116D-02 1.09889D-01-1.86225D-01-1.99330D-02-2.21039D-02 4.44177D-02
50 1.31693D-01-2.71962D-02-9.15107D-02-2.02340D-04 1.78438D-02 1.94420D-02-9.35269D-02 1.54182D-03 7.18282D-02-5.15693D-02
51 -1.33108D-02-3.86896D-02 1.46717D-02 1.80712D-02 1.60089D-03-4.25492D-02-6.97911D-02 2.30942D-02 2.14365D-02 8.00176D-02
52 1.51213D-01 3.90174D-02-2.39581D-01 2.53657D-01-8.45807D-02-4.74146D+00 1.54687D+00-5.42494D-01 6.30127D-02-5.36777D-03
53 1.48975D-01-2.49845D-02-2.77653D-01-4.39321D-01-3.21555D-02 4.70374D-01 1.24136D+00 1.91895D-01-1.25633D-02 5.63700D-02
54 -4.81676D-03-3.12456D-02 2.31275D-01 1.33933D-01 2.91886D-02-3.06089D-01 1.74867D-01 1.37880D+00-1.62070D-02-1.30751D-02
55 -7.79705D-03-4.86536D-02-3.26302D-01 1.32319D-01 1.98567D-01 4.77199D-01-2.23249D+00 1.36584D+00 9.39495D-02 3.92195D-02
56 2.96817D-02-1.22060D-01-1.60806D-01 1.76345D-01 1.83660D-03-1.53194D+00-1.92983D+00 2.48195D+00 7.96436D-02 5.78721D-02
57 5.41133D-02 2.34296D-02 4.05389D-01-9.70966D-02 4.62142D-04 7.68180D-01 2.51831D+00-1.68023D-01-5.39111D-02-4.75892D-02
58 2.67415D-02-1.72391D-02-7.46139D-03-9.56099D-02 2.29932D-02-5.99484D-02-1.40904D-02-4.56117D-03-7.03383D-03 6.74009D-03
59 6.07462D-02 5.67685D-02-6.14810D-02 7.58582D-02 1.51346D-02 5.03559D-03 5.25437D-02-1.79116D-01 1.88267D-02 5.57186D-02
60 7.64421D-02 3.29468D-03 3.41977D-03-4.50015D-02-6.41777D-03-2.62434D-02-1.47421D-01-7.55294D-02 3.13643D-03-4.82133D-02
61 2.02913D-02-1.99371D-03 3.92494D-02-4.13520D-02 6.62954D-03-7.09547D-02-1.02673D-01 1.26227D-02 1.17999D-02 4.26416D-02
62 1.90149D-01 2.32423D-02 1.95293D-02-5.99150D-02 2.72029D-02-3.98890D-02-7.71153D-02-8.22379D-02 1.06030D-01-5.42620D-02
63 7.33855D-02-1.24591D-02 2.94370D-03-8.49055D-02 2.64852D-02-5.73526D-02-5.01253D-02 4.53215D-02 4.46835D-02-4.15936D-02
64 -1.50072D+00-5.91880D-01 6.60237D-01-1.47190D+00-2.67121D-01-1.33777D-01-1.40724D-02-1.25245D-02 4.09099D-01-6.13410D-02
65 -8.72856D+00-3.50894D+00 4.72406D-01 1.19652D+00-6.23532D-02 7.89754D-02-2.49444D-01-1.66048D-02-7.57402D-02 8.66588D-02
66 -3.10983D-01-1.10008D+00-1.89294D-01 4.11516D-01-7.11774D-02 1.37044D-02 4.87145D-02-1.84593D-01-2.40315D-01 8.18047D-02
67 3.88432D-02-3.52530D-02 3.46029D-02 9.45793D-02 1.71869D-03 7.86442D-02-6.07186D-02-2.48509D-02 3.78034D-02 1.36636D-01
68 -1.81086D-02 1.16877D-01 9.99991D-03-3.28664D-02-1.92694D-02 1.27596D-01-7.57402D-02 5.21909D-02-1.11889D-01 3.05875D-01
69 -3.07681D-02-1.41306D-02 4.44101D-03-1.23902D-02 1.10497D-02 3.25790D-02-5.23436D-02-3.09087D-02-1.03907D-01 2.33747D-01
70 -1.59333D-01 2.46221D-02-4.12033D-02-4.54180D-02 4.31113D-03-1.55057D-01-2.94868D-02 9.42322D-02-4.06277D-01 6.70918D-01
71 1.91648D-01 2.39147D-02 6.05696D-02 1.81583D-02-2.91560D-02 1.28049D-01 2.62446D-02-2.82181D-02 8.46463D-01 2.70285D-01
72 4.87988D-02-3.59923D-02 4.83630D-02 4.52615D-02-4.00631D-04 2.05576D-02-8.04032D-02-8.98305D-02 2.04479D-01-2.94401D-02
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 3.96230D+01
22 6.15295D-02 2.49638D+02
23 1.44755D-01-1.29778D+02 1.43469D+02
24 -6.88524D-01-6.82896D+01 3.92711D+01 4.31625D+01
25 1.10560D-02 7.02819D-02 1.78833D-01 1.94285D-02 1.24603D+01
26 -4.75480D-02-3.50565D-02-4.40152D-01-2.81899D-02-1.10991D+00 4.78424D+01
27 1.37082D-01-2.77915D-02-2.20003D-01 1.12630D-01 1.00429D+01-4.05360D+00 3.25582D+01
28 -1.14747D-02-9.53997D-03-1.54646D-04-2.84388D-03-5.22614D+00 2.08659D+00-3.66057D+00 4.66619D+01
29 -6.10817D-03 1.72371D-02-9.49852D-03-4.07122D-02 1.92830D+00-1.17143D+01 4.01140D+00 2.74106D+00 4.62069D+01
30 -2.66954D-03-2.51720D-02-7.20186D-02 1.54273D-02-2.75076D+00 3.25149D+00-9.45039D+00-2.03825D+00 6.19698D+00 4.38387D+01
31 6.44015D-02 4.82799D-02 1.35566D-01-5.47285D-03-4.40187D+00 5.58075D-01-1.70932D+00-5.60428D-01-4.52400D-02-1.22572D+00
32 3.33692D-02-4.36654D-02 1.71386D-02 5.63004D-02-2.65255D-01-9.55272D+00 3.20756D-01 2.29234D-01 1.71675D+00 7.15843D-01
33 2.32343D-02 6.41054D-02 2.12471D-01 1.68568D-02-3.15193D+00 1.24457D+00-9.11181D+00-4.16674D-01-1.41220D-01-3.16333D+00
34 -5.84072D-01-1.30768D-01-4.03006D-02-6.23612D-02 2.03675D-01 2.36359D-01 5.17467D-02 6.90033D-02-8.03666D-02 1.73997D-01
35 2.64523D-01 9.84784D-02-7.74653D-02 5.00386D-02 4.28004D-01-2.11561D-01-1.48292D-01-2.06168D-01 2.82972D-02 4.79954D-02
36 -1.09883D+00 3.97620D-02-6.64991D-02-4.97685D-02 1.25685D-01-6.92433D-02-4.42739D-01-7.44125D-02 4.47322D-02 7.33217D-02
37 -3.14781D-01 5.25457D-01 7.47163D-02-3.67830D-01 1.85345D-02-1.08096D-02-1.39640D-02-5.32732D-03-6.41025D-03 3.51823D-03
38 1.68237D-01 2.11947D-01 6.76899D-01 1.57890D-02 8.07617D-03 7.15163D-02-5.09067D-02-7.65600D-02-1.60181D-02-7.28582D-02
39 -6.96282D-01-4.03607D-01 7.54268D-02-7.85840D-01-1.54611D-02 2.00773D-02-2.05970D-02-7.46462D-03 3.50157D-03-1.07859D-02
40 -2.33792D-02-3.11412D-01 1.29239D+00-5.33742D-01-8.58927D-03-3.14923D-01-3.50565D-01-7.15740D-02 6.70006D-02-9.96310D-02
41 -3.86318D-02-2.42402D-01-2.06870D-01-1.52788D-01-3.60816D-01 4.21782D-02 3.79404D-01 1.24258D-01-1.00807D-01-9.21275D-02
42 -2.53823D-02-1.72066D-01 2.19390D-01-8.98482D-01 1.94265D-01-6.75144D-03-6.96998D-01-2.35396D-02 1.12037D-01 8.24648D-02
43 -2.04821D-02 3.07727D-05 3.01634D-02-2.03399D-02-1.77782D+00 2.44274D+00-2.44408D+00-7.00123D+01 2.57970D+01 2.02648D+01
44 5.85370D-02 6.24337D-01-4.61420D-01-1.98786D-01 5.36763D+00-3.81266D+00 7.21306D-01 2.61636D+01-2.70585D+01-9.70040D+00
45 5.23351D-03-2.51844D-01 2.26616D-01 8.14825D-02-6.84684D+00 4.35695D+00-6.47779D-01 2.17146D+01-1.09626D+01-2.15283D+01
46 -4.11457D-02-8.49836D-02 9.00971D-02 7.44529D-03-1.10498D+00-1.88850D+00-2.88721D+00-1.52393D+01-4.43143D+00-7.98471D+00
47 2.81472D-02-1.12819D-01 6.60067D-02 5.59244D-02 1.80594D+00 2.72763D+00 7.14694D+00-5.94983D+00-3.78774D+01-3.77726D+01
48 -4.55727D-03 6.84488D-03 1.30642D-02 8.43917D-04-1.65326D+00-3.08830D+00-6.79823D+00-8.56616D+00-3.39478D+01-6.77644D+01
49 9.88139D-03-7.40728D-03 2.70339D-02 4.09334D-02 3.09348D+00 3.84840D+00-8.66090D-01-5.34257D+01-3.89042D+01 8.46484D+00
50 -6.01745D-03-1.02597D-01-1.54228D-02 3.28956D-02-2.40822D+00-5.41657D+00 1.80064D+00-3.74780D+01-5.07468D+01 8.43131D+00
51 8.19852D-03-2.44883D-01 1.49909D-01 9.33167D-02 2.85267D+00 6.11168D+00-2.94737D+00 7.98937D+00 7.25489D+00-1.48887D+01
52 6.25165D-03-3.64931D-01-5.38739D-01-7.76282D-02-1.62237D-02 1.26988D-01 1.54159D-01 3.89747D-02-2.03513D-02 3.11909D-02
53 -1.57610D-02-4.20686D-01 4.68232D-01 8.30868D-02 8.21806D-02-2.67900D-02-7.74138D-02-5.57408D-03 7.59317D-03 3.62893D-02
54 9.67159D-03 1.17409D-01-1.84639D-02 3.48343D-02-7.73105D-02 7.80114D-02 1.91290D-01 1.61615D-02-3.03700D-02-1.24111D-02
55 -3.83935D-02 5.91263D-02-1.14885D-01 9.40094D-02-3.34129D-01 1.16965D-01 3.53226D-01-3.44312D-03-5.06563D-02 4.38988D-02
56 3.88030D-02 1.12576D-01 1.43967D-01 4.33948D-01 4.67840D-01-9.75120D-02-3.53303D-01-2.01267D-02 4.18296D-02 1.35012D-02
57 -5.43361D-03-1.64216D-01-2.11400D-01-1.40407D-01 2.34083D-01-8.07918D-02-1.01605D-01-8.74946D-02 6.23386D-03-8.17543D-02
58 -9.06911D-03-5.15422D-02-1.72860D-02-1.13457D-02 4.28657D-01 6.16219D-01-2.13803D+00 3.46385D-01-1.37243D-01-2.26293D-01
59 -1.33905D-02 1.73996D-02 3.69461D-02-8.75015D-03 1.00081D-01 1.74001D+00 1.30890D+00 1.19189D-01-1.82995D-01-8.45064D-02
60 -5.33886D-02-6.45063D-02-2.02532D-02-1.78988D-02-2.17206D+00 2.06588D+00-5.55292D+00-2.28651D-01-5.19874D-01-1.38335D-01
61 -2.35468D-02-1.89831D-03-4.99678D-02 1.12646D-02 1.00071D+00-9.87647D-01-3.76303D-01-1.00352D-01-1.70209D-01 3.79232D-02
62 1.25404D-02 3.01735D-02-1.00114D-01 1.99786D-02-5.63289D-01-4.49915D+00-3.26033D+00 3.49174D-02-1.60517D-01 5.26202D-01
63 8.69627D-04-9.72057D-03-4.48674D-02 2.04851D-03-5.17207D-01-4.05961D+00-6.68224D-01 1.43734D-01-3.88060D-01-1.66934D-01
64 -2.64491D-01-5.94809D-01 3.80403D-01 2.48998D-01 8.00314D-03 1.00800D-01-2.95883D-02-2.80167D-02 1.14941D-02-2.55515D-02
65 7.30227D-02-1.86371D+00-1.79047D-01 4.66660D-01-3.79433D-02 2.44881D-02 8.52404D-02 3.99765D-02-2.81899D-02 4.73027D-02
66 -5.81897D-01 2.97549D-01-1.66350D-01 3.76406D-01-9.03874D-03-3.27156D-02-2.75099D-02 1.94117D-02-2.60628D-03 2.65600D-02
67 2.83690D-02 5.09321D-02-1.50627D-02-3.29151D-02-6.60666D-01-6.15963D-02 1.92037D-01-7.16080D-02 6.16678D-02-6.15019D-02
68 -3.66073D-01-5.62604D-02 6.03259D-02-4.75563D-02-3.58116D-01 5.08980D-02 8.15658D-02 1.13275D-01-4.86785D-02-3.23367D-04
69 -2.33414D-02-3.19412D-02 4.39321D-02-2.19229D-02 2.79049D-01 1.03528D-01-4.75515D-03 5.67570D-02 2.48869D-02-3.70513D-03
70 1.13663D-02 4.60672D-02 2.63074D-02 2.40429D-03-7.62488D-02-1.01651D-01-9.30774D-02-2.46978D-02 4.99362D-02-1.02741D-01
71 -2.97331D-02 3.51701D-02 4.74855D-02 1.37957D-03-9.82367D-02 4.58467D-02 3.89085D-02 4.51601D-02 1.78950D-03-1.74920D-02
72 2.49680D-02-7.46657D-03 1.83104D-02 1.02824D-02-1.09591D-01-4.40317D-02 6.98014D-02 2.05692D-02 1.71611D-02-5.14326D-02
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 2.13627D+01
32 -4.25145D+00 6.54789D+01
33 9.46166D+00-7.22746D+00 4.22670D+01
34 -1.73490D-01-1.78336D-01-3.69659D-01 5.05207D+01
35 -3.94228D-01-3.59044D-02 1.02916D-01 8.61544D+00 5.03371D+01
36 -1.66589D-01-9.83558D-02 1.32125D-01 4.05291D+00 1.74702D+01 2.61843D+01
37 -8.07770D-03 9.19802D-03-1.37520D-02 3.55897D-02 8.77617D-02-1.94869D-02 3.11420D+01
38 7.08131D-02 1.65788D-01 2.25833D-01-2.83569D-01 4.83764D-02 7.75052D-02-9.18001D+00 3.30654D+01
39 -2.84449D-03 1.79198D-02-4.70444D-03-1.47115D-02-2.01636D-02 1.97060D-02-7.91383D+00 3.84877D+00 3.84863D+00
40 1.83115D-01 1.41888D-01 6.37242D-01-1.83051D-01 4.40707D-02 4.51494D-02 1.34428D-02 2.70268D-01 2.44404D-02 4.95357D+01
41 -1.26217D-01 4.10097D-02-6.25969D-01-1.43553D-02 4.00006D-01 1.26233D-01-8.04749D-02-2.71090D-02 2.74220D-02-7.41587D+00
42 2.16102D-01-2.22713D-01 6.23142D-01-2.04047D-02-2.19789D-01 2.61778D-02-3.70154D-02-5.28085D-02 8.41401D-03 3.18304D+00
43 1.77475D-02 1.39174D+00 9.81732D-01-7.81236D-04 1.76113D-01 1.48890D-01 9.61991D-04 3.13841D-02 1.97365D-03 4.36014D-02
44 -6.60121D-01-6.10243D-01-1.54336D+00 4.36468D-01 9.72935D-02 1.43308D-01-7.10617D-02-1.58273D-01 8.69677D-03-4.40879D-01
45 -4.83639D-01 1.84216D+00 1.23381D+00-4.17940D-01-2.36018D-01-9.05297D-03 1.80643D-02 4.73236D-02-4.23207D-03 2.74330D-01
46 -1.70896D-01 2.18469D-01 2.28473D-01-1.35933D-01-2.83592D-01-4.92982D-02 6.93992D-03 1.15134D-02 1.03409D-03 2.58535D-01
47 1.73207D-01-2.14287D+00 5.14253D-01 1.34781D-01 1.35709D-01 5.11170D-02-3.17978D-03-7.31740D-03 4.65143D-03-1.24175D-02
48 2.62004D-01 8.83823D-01 1.99789D-01 4.56281D-02-1.22821D-01-1.44387D-01-4.99745D-03-1.00607D-01 2.17508D-05-1.09273D-01
49 1.20797D-01-4.25631D-01-1.84771D-01-6.01514D-01-4.02333D-01-1.93742D-01-4.79075D-03 7.51189D-02 4.01636D-03-3.38559D-01
50 -2.11946D-01-7.74039D-01-5.56483D-01-5.68682D-01-1.02548D+00-4.48230D-01-1.21918D-02-9.60270D-02-7.54090D-03-5.35508D-01
51 7.50995D-01 1.41493D+00 1.15118D+00 2.76023D-02 1.43726D-01 7.36687D-03 2.36120D-02 4.69342D-02-2.38911D-04 1.61554D-01
52 -1.55069D-01-5.21876D-02-4.70401D-01 1.04921D-01-6.85131D-02 3.23656D-02-6.82806D-03-1.59740D-01-9.76463D-03-2.81212D+01
53 3.31680D-02-2.93186D-02 1.73329D-01 1.65324D-02-1.21277D-01-4.40492D-02-1.40926D-02 1.38963D-02-1.09334D-03 9.69509D+00
54 -6.70787D-02 3.16356D-02-2.70093D-01-1.76644D-02 5.59094D-02 2.42671D-04 1.39267D-02 1.37881D-02 9.80339D-05-5.82958D+00
55 -1.47831D-01-1.08069D-01-1.91871D-01 1.73110D-02-9.79918D-02-4.39186D-02-2.50444D-02-8.62122D-02-1.04241D-02-8.71808D+00
56 1.24730D-01-1.15160D-02 4.43847D-01-2.74707D-02-2.71727D-01-1.20836D-01-2.17384D-02-2.78141D-02-1.84807D-03-9.62876D-01
57 5.73349D-03 6.96194D-02-9.82864D-02 2.25888D-02 1.37110D-01 4.42864D-02 3.77728D-02 3.80314D-02-6.92318D-03 1.19742D+00
58 -8.04218D+00 4.03812D+00-5.53846D+00 7.89679D-02 1.34429D-01 5.45292D-02 8.25972D-04-2.68987D-02 3.80613D-04-1.31753D-01
59 4.19785D+00-1.79100D+01 9.92168D+00 9.32631D-02-5.84679D-02-3.78293D-03-4.80236D-03-5.98732D-02-1.39294D-02-3.86102D-02
60 -5.53725D+00 1.03696D+01-2.02927D+01 1.46356D-01-3.06877D-02-7.60217D-02 8.01719D-03-7.66512D-02 3.77156D-03-1.95386D-01
61 -6.34968D+00 3.69740D-01-9.75675D-01-2.40322D-02 5.32276D-02 1.55167D-02-1.87265D-03-1.01914D-02 5.32802D-04-4.19744D-02
62 1.38750D-01-3.26397D+01-2.61159D+00 1.72814D-01-3.27204D-01-1.83452D-01-9.43951D-03-1.75163D-01-1.50724D-02-2.54489D-01
63 -8.19167D-01-2.70653D+00-8.90729D+00 5.72980D-02-6.02482D-02-6.55479D-02 2.28225D-05-6.13672D-02-1.11581D-03-1.04457D-01
64 4.67201D-02 6.29284D-02 1.48843D-01-8.37612D-02 3.33472D-02 1.96360D-02-9.71366D+01 5.12143D+01 2.66134D+01 2.05049D-01
65 -6.49886D-02-1.50811D-01-2.13745D-01 1.52564D-01-2.51443D-01-5.75914D-02 3.79810D+01-3.40414D+01-1.11318D+01-1.77705D-01
66 3.56190D-03-6.79227D-02 1.59961D-02 3.80431D-02 6.06444D-03-5.12203D-02 2.59204D+01-1.43181D+01-8.23097D+00-4.90815D-02
67 -1.20328D-01 2.32804D-01 2.37323D-01-8.71459D+00-1.03912D+00-5.58591D-01-2.74727D-02 8.05663D-02 5.29543D-03 3.46840D-02
68 1.55741D-01-6.01745D-02 3.26220D-02-1.64661D+00-2.80023D+01-1.29084D+01 4.12095D-02-4.34892D-02-4.79868D-03-3.00796D-02
69 -2.13280D-03 6.89002D-02-3.27676D-01-6.81489D-01-1.30575D+01-1.23882D+01 4.11413D-02-3.60805D-02-1.37998D-02 6.11871D-03
70 1.11414D-01 1.34322D-01 1.16943D-01-3.01005D+01-8.48315D+00-4.78039D+00 9.42522D-03 1.59214D-01 7.00142D-03 1.34331D-01
71 7.63014D-02-3.12074D-02-1.03603D-01-8.16754D+00-1.11031D+01-3.22940D+00 8.91997D-03-2.12041D-02 1.56707D-03-4.48030D-02
72 6.11582D-02-3.51826D-02 3.07921D-02-4.49321D+00-3.06877D+00-6.84142D+00 1.18475D-02-1.88596D-02 6.74872D-04-3.02844D-02
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 4.84020D+01
42 -1.98973D+01 3.00644D+01
43 -8.45381D-02 3.33934D-02 2.59716D+02
44 4.06283D-01-1.84518D-01-1.04652D+02 1.03396D+02
45 -2.73065D-01 8.03499D-02-7.29629D+01 2.98493D+01 7.96950D+01
46 -1.40887D-01 1.29450D-02 6.14280D+00 1.37075D+01 2.29254D+01 5.19701D+01
47 -1.10035D-01 9.01861D-02-4.07030D+00-5.52955D+00-8.52352D+00 1.77098D+01 1.39816D+02
48 4.04072D-02-2.28446D-02-5.34377D-01-4.75394D+00-5.72539D+00 3.56552D+01 1.28302D+02 2.59134D+02
49 7.49778D-01-5.41018D-01-1.71260D+01-1.96595D+01 2.86585D+00-1.97460D+00-6.16179D-01 1.20863D+00 1.91745D+02
50 3.15417D-01-4.99687D-02 9.50586D+00 1.04898D+01-2.65367D+00-1.02136D+01-9.73085D+00 3.18693D+00 1.39660D+02 1.95959D+02
51 -4.16002D-01 2.27637D-01 7.54163D+00 6.45312D+00-9.52813D-01-1.88923D+01-1.86874D+01 5.77048D+00-2.80917D+01-3.76765D+01
52 1.00846D+01-6.04888D+00 5.35269D-02-2.01002D-02 1.96266D-02 8.97852D-02 1.95858D-02 1.26247D-01-4.08854D-02-8.72756D-02
53 -1.25495D+01 4.58261D+00-2.20074D-02 6.12822D-03-7.71949D-02-1.39818D-01-1.99320D-02-3.92025D-02-2.53941D-02 1.36788D-01
54 4.54256D+00-7.88616D+00-8.91923D-03-4.08246D-02 6.33264D-02 9.54271D-02 2.41439D-02 1.00528D-02 6.20180D-02-1.26480D-01
55 -1.69896D+00 1.25991D+00 3.14112D-02 1.03136D-02 4.11904D-02 3.31574D-03-1.66083D-02 8.23165D-02-1.08581D-02 1.09226D-01
56 -2.51084D+01 1.42361D+01-2.41805D-02 8.71574D-02-1.44210D-01-2.01580D-01-9.45238D-02-6.15522D-02-7.77230D-02 3.07500D-01
57 1.42120D+01-1.50302D+01 2.77127D-02-2.65474D-02 1.02565D-01 1.98255D-01 7.24452D-02 9.19619D-02 2.27048D-02-1.82185D-01
58 7.70390D-02-1.34527D-01-1.89448D-02-7.18078D-02 2.30460D-01 9.73671D-03 2.72030D-01-2.79123D-01-1.62898D-01 2.15788D-03
59 -1.70908D-01 2.19314D-01-1.71105D-01 1.60075D-02 2.31716D-01 1.74552D-02 2.08675D-01 1.09981D-01 1.77508D-01 1.65439D-01
60 1.42899D-01-1.50415D-01-1.93045D-01 1.45233D-01-5.08742D-01-3.04223D-01 5.49954D-01-6.34307D-01 3.71401D-02 8.04661D-03
61 7.47944D-03-1.91801D-02 1.86038D-01 3.54964D-02 1.60139D-01 1.73328D-01-1.48319D-01-5.42082D-02-1.26737D-01 8.25595D-02
62 -2.76927D-02 3.04422D-02-5.73106D-01 2.09125D-01-5.21150D-01 8.06732D-02 5.28387D-01 4.43040D-02 1.44804D-01 2.40737D-01
63 7.86541D-02-8.94680D-02 9.93831D-02 2.01400D-01 2.32951D-02-1.83824D-01-4.64106D-01 2.64680D-02-3.19957D-01-2.54756D-01
64 -6.80973D-03-5.01972D-02-5.75866D-03-3.62208D-03 1.54316D-02-7.95925D-03-3.57979D-02-1.06871D-01 3.28883D-02-4.05997D-02
65 -1.29528D-01 1.62272D-01-1.54017D-02 2.66165D-02-5.97629D-03 2.17653D-02 5.93987D-03 8.42160D-02-1.44338D-02 3.79324D-02
66 -3.88747D-02 4.39753D-02-2.55265D-02 2.35624D-02-4.02617D-03-5.84018D-03-5.01042D-03-6.78881D-03-1.33831D-03 3.81650D-02
67 4.56177D-02-2.56280D-02-4.73505D-03-7.42039D-02 4.76049D-02-8.65320D-03 2.00167D-02 4.75960D-02 3.02281D-02-4.58464D-02
68 -2.31789D-01 1.20463D-01-2.19696D-01 4.21599D-01-1.39195D-01-5.36997D-02-1.82064D-02 3.36373D-02-1.67029D-01 1.71223D-01
69 -1.01563D-01 4.06948D-02 5.87329D-02 4.48024D-02-7.57792D-02-9.78987D-03-3.63742D-02-1.51441D-02 3.19608D-02 1.45156D-02
70 1.53321D-02 6.09499D-02-3.55663D-03 4.64139D-02-1.23470D-01-8.05817D-02-4.12043D-03-1.76487D-02 4.51891D-02 3.09573D-02
71 -1.20256D-01 5.62344D-02 1.05513D-02 1.18404D-01-9.94909D-02-2.33221D-02-7.86039D-03 3.75717D-02-3.33808D-02 4.72071D-02
72 -3.93488D-02-1.34047D-02 1.64057D-02 6.88440D-02-1.11841D-01-3.23599D-02 1.21215D-02 5.62351D-02-3.02444D-02 3.07633D-02
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 5.79432D+01
52 -1.69779D-02 3.00942D+01
53 2.63414D-02-1.32081D+01 1.38344D+01
54 -1.56662D-02 8.40158D+00-7.75750D+00 6.80640D+00
55 -5.18008D-03 8.21228D-01 4.30009D+00-2.91441D+00 7.63823D+00
56 1.74609D-02 2.94137D+00-2.96927D+00 3.24735D+00-8.18216D-01 2.82296D+01
57 -2.48368D-02-2.27795D+00 3.24953D+00-6.51521D-01 3.09896D-02-1.85777D+01 1.50482D+01
58 -2.94319D-01 1.01727D-01-3.19197D-02 6.05644D-02 6.09065D-02-4.93238D-02 3.66982D-03 5.26736D+00
59 -8.57766D-02-2.22083D-02 3.60201D-02-7.45949D-02-1.31146D-02 1.39817D-01-3.66187D-02-5.72022D+00 2.10261D+01
60 -1.28883D-01 1.39664D-01-6.74154D-02 8.73215D-02 7.05657D-02-8.72799D-02 2.06367D-02 7.86892D+00-1.40321D+01 2.34460D+01
61 -1.19636D-01 2.77688D-02-3.63180D-03 7.80561D-03 3.01357D-02-2.42959D-03-5.86124D-03 1.64564D+00 1.64583D+00-2.26118D-01
62 -7.75442D-01 1.15795D-01-9.20245D-04-4.11478D-03 9.79957D-02 2.12359D-02-4.25777D-02 1.29368D+00-5.73572D+00 2.41572D+00
63 -2.25261D-01 7.81351D-02-3.12130D-02 3.35074D-02 3.11866D-02-3.17365D-02 1.61952D-02-2.91380D-01 3.77375D+00 1.43092D+00
64 9.84700D-03-4.87330D-02 2.51308D-02 2.19685D-02-6.15551D-02 2.78439D-02-1.11890D-02-2.89870D-02-2.12791D-03-5.73790D-02
65 -1.19463D-02 5.38009D-02 7.63244D-02-4.16325D-02 9.01597D-02 1.08223D-01-1.00347D-01 2.43917D-02 2.30421D-02 6.49010D-02
66 -1.23691D-02 5.67296D-03 2.50717D-03-2.26524D-02 2.36204D-02 3.68678D-02-3.31010D-02-3.21876D-03 2.92397D-02-1.59388D-02
67 1.77693D-02-9.43986D-03-1.01499D-02 2.77220D-03-2.59935D-02-2.66173D-02 2.91039D-02-7.94165D-03-5.92773D-02 4.05534D-02
68 -5.27433D-04 5.97487D-03 6.43229D-02-3.53049D-02 2.64512D-02 1.51534D-01-7.08635D-02-2.52588D-02 3.96887D-02 5.81166D-02
69 -1.02844D-02-1.31231D-02 2.68717D-02-7.84483D-03 1.46926D-02 6.84637D-02-3.77177D-02-4.97048D-02-9.19908D-02 1.72978D-01
70 3.09861D-02-1.06915D-01 5.68800D-03-9.99060D-03-2.62569D-02 3.27711D-02-2.26572D-02-3.25903D-02-5.15653D-02 1.09131D-02
71 2.07508D-03 1.59604D-02 2.86170D-02-1.54293D-02 1.41933D-02 7.17059D-02-2.91418D-02-3.27174D-02-8.50883D-03 5.82615D-02
72 1.08032D-02-3.41917D-03 9.46295D-03-3.94496D-04 3.84952D-03 3.03320D-02-2.75588D-03-7.01761D-03 2.01878D-02 1.32927D-02
61 62 63 64 65 66 67 68 69 70
----- ----- ----- ----- -----
61 2.96069D+00
62 -8.31696D-01 4.01641D+01
63 1.73202D+00 3.17167D+00 8.12438D+00
64 -8.73437D-03-5.92574D-02-3.80602D-02 3.79331D+02
65 1.47980D-02 1.27871D-01 5.15255D-02-1.91640D+02 1.67886D+02
66 1.08641D-04 4.75419D-02 1.99637D-03-1.03348D+02 5.62443D+01 3.35908D+01
67 4.58000D-02-8.38740D-02-3.49951D-02 2.85951D-02-3.72645D-02-1.51836D-02 8.71138D+00
68 -3.68740D-02 1.80398D-01 3.39082D-02-4.79565D-02 6.48124D-02-8.67944D-03 4.33096D+00 3.13730D+01
69 -6.51598D-03 6.50181D-02 4.37480D-02-4.45248D-02 2.28409D-02 6.56863D-04 2.06618D+00 1.67733D+01 1.14919D+01
70 -1.81506D-02-5.13727D-02-1.47926D-02 8.68038D-03-8.74800D-02-2.93239D-02-3.52480D-01-3.65693D+00-2.17028D+00 3.33580D+01
71 -1.68250D-02 8.12322D-02 2.93180D-02-1.39534D-02 2.49034D-02-7.27166D-03-5.06122D+00-2.77697D+00-2.56921D+00 1.17255D+01
72 -8.63812D-03 6.33689D-02 1.55047D-02-1.33611D-02 1.37680D-02 2.33951D-03-2.84534D+00-2.69523D+00 1.27824D-01 6.83669D+00
71 72
----- ----- ----- ----- -----
71 1.23523D+01
72 5.76016D+00 4.95940D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -60.81 -41.97 -33.08 -16.20 -15.16 30.32
1 -0.00089 -0.05406 0.01780 -0.00927 0.00611 -0.01855
2 0.00634 -0.01777 -0.04047 0.02773 -0.01111 -0.02098
3 -0.02807 -0.01552 -0.00991 0.00573 -0.02127 0.04030
4 -0.00125 -0.05210 0.01766 -0.02221 -0.00741 -0.02354
5 0.01365 -0.02443 -0.04722 0.03297 0.01170 -0.00867
6 -0.01155 -0.02493 -0.02771 -0.03134 -0.02321 0.04746
7 -0.00352 -0.04802 0.02787 -0.03022 -0.03778 -0.03141
8 0.01283 -0.02341 -0.04861 0.03502 0.01562 -0.00874
9 0.00814 -0.03496 -0.02237 -0.04453 -0.03295 0.06833
10 -0.00696 -0.04426 0.03884 -0.02545 -0.05576 -0.03721
11 0.00598 -0.01791 -0.04292 0.03108 -0.00585 -0.02215
12 0.01185 -0.03346 0.00139 -0.01764 -0.03962 0.08029
13 -0.00527 -0.04559 0.03947 -0.01184 -0.04296 -0.03455
14 -0.00180 -0.01150 -0.03587 0.02375 -0.02974 -0.03452
15 0.00451 -0.02732 0.02047 0.02268 -0.03772 0.06731
16 -0.00210 -0.04986 0.03058 -0.00244 -0.01255 -0.02497
17 -0.00160 -0.01106 -0.03599 0.02273 -0.03131 -0.03453
18 -0.01367 -0.01881 0.01462 0.03289 -0.02875 0.04939
19 -0.00332 -0.05044 0.02702 -0.03943 -0.04735 -0.03627
20 0.01689 -0.02114 -0.05295 0.04038 0.03512 0.00433
21 0.01856 -0.04487 -0.03627 -0.07459 -0.03518 0.07338
22 -0.00695 -0.04433 0.04886 -0.00874 -0.05600 -0.04050
23 -0.00777 -0.00811 -0.03003 0.01860 -0.04715 -0.04453
24 0.01224 -0.03205 0.04045 0.04515 -0.04347 0.06972
25 -0.00153 -0.06560 -0.00091 -0.00629 0.03816 -0.00802
26 0.00836 -0.01719 -0.03879 0.02713 -0.01513 -0.02131
27 -0.07148 -0.00937 -0.01278 0.01407 -0.01301 0.02537
28 0.00899 -0.08585 0.03328 0.02195 0.06140 0.02488
29 -0.03320 -0.01707 -0.04235 0.03409 0.00149 -0.02835
30 -0.11188 0.00093 -0.03361 0.00604 -0.00955 0.00210
31 -0.03004 -0.03943 0.01452 -0.02008 0.05086 -0.01941
32 0.04929 -0.02027 -0.03067 0.02403 -0.02944 -0.00804
33 -0.08032 -0.01613 -0.02273 0.01939 -0.01045 0.02266
34 0.00200 -0.05780 0.00315 -0.02669 0.01116 -0.02313
35 0.02189 -0.03400 -0.05507 0.03904 0.03524 0.00216
36 -0.01368 -0.02466 -0.05524 -0.05473 -0.01377 0.03068
37 -0.01204 -0.03785 0.04832 -0.03322 -0.08417 -0.04574
38 0.00643 -0.01850 -0.04407 0.03219 -0.00176 -0.02140
39 0.02397 -0.03964 0.00535 -0.03227 -0.04818 0.10348
40 0.00192 -0.05272 0.03440 0.01497 0.00005 -0.02181
41 -0.01102 -0.00338 -0.03240 0.01413 -0.05720 -0.04954
42 -0.01482 -0.01763 0.03249 0.07356 -0.02632 0.03691
43 -0.04766 -0.07859 0.06941 0.02969 0.07203 0.03988
44 -0.09630 -0.01491 0.02781 0.05619 0.02157 0.00983
45 -0.18605 0.01904 -0.02923 -0.00412 -0.00725 -0.00971
46 0.11606 -0.10512 -0.02830 0.01477 0.04655 0.00359
47 -0.04623 -0.01636 -0.06434 0.03317 0.00794 -0.04589
48 -0.12036 0.00387 -0.01019 0.00744 -0.01168 0.01656
49 -0.03134 -0.08921 0.07664 0.04039 0.08042 0.05089
50 0.01730 -0.01913 -0.09531 0.01725 -0.01527 -0.05718
51 -0.05953 -0.01327 -0.08028 0.00679 -0.00774 -0.01757
52 -0.00270 -0.04941 0.03205 -0.00089 -0.01229 -0.02424
53 -0.00899 -0.00459 -0.03700 0.00041 -0.07996 -0.05677
54 0.00021 -0.02795 0.03118 0.09369 -0.02950 0.03185
55 0.01012 -0.05821 0.03983 0.04354 0.02079 -0.01739
56 -0.02057 0.00414 -0.02284 0.02143 -0.05324 -0.05272
57 -0.02851 -0.00685 0.04541 0.08306 -0.02122 0.03239
58 -0.03495 -0.01983 0.00851 -0.03747 0.03271 -0.04353
59 0.07605 -0.02129 -0.02453 0.02130 -0.04162 0.00049
60 -0.05270 -0.02430 -0.01399 0.02389 -0.01516 0.04022
61 -0.04451 -0.03964 0.02810 -0.01409 0.07846 -0.00515
62 0.05113 -0.02048 -0.02889 0.02418 -0.02931 -0.00614
63 -0.11193 -0.01276 -0.03680 0.01963 -0.00442 0.00372
64 -0.01419 -0.03510 0.05482 -0.02950 -0.09413 -0.04918
65 0.00134 -0.01374 -0.03959 0.02855 -0.01762 -0.03071
66 0.02651 -0.03922 0.01977 -0.01145 -0.05223 0.10972
67 0.00799 -0.06324 -0.01620 -0.03298 0.03596 -0.02213
68 0.03222 -0.04570 -0.05418 0.03097 0.03139 0.01676
69 -0.03359 -0.00251 -0.05242 -0.03920 -0.01325 0.00501
70 -0.00072 -0.05430 0.01266 -0.02351 -0.00102 -0.02382
71 0.01668 -0.02914 -0.06244 0.05043 0.05741 -0.00374
72 0.00544 -0.04505 -0.07816 -0.08666 -0.00683 0.04344
7 8 9 10 11 12
Frequency 39.23 48.51 61.49 67.31 95.01 116.66
1 0.01327 -0.00638 0.01406 -0.01377 -0.00936 0.02714
2 -0.00702 -0.00954 -0.00369 0.01928 0.00166 -0.00713
3 -0.01042 0.02114 0.00883 -0.01227 0.03260 0.07160
4 0.01106 -0.00412 0.01555 -0.01162 -0.00607 0.01646
5 -0.00673 -0.01609 -0.00352 0.01408 -0.00689 -0.00445
6 -0.01179 0.02068 0.01387 -0.00953 0.02506 0.04100
7 0.01058 -0.00676 0.00885 -0.00015 0.00100 0.00492
8 -0.00638 -0.01421 -0.00240 0.01179 -0.00711 -0.00240
9 -0.02062 -0.01580 0.01011 0.00638 0.00980 0.00980
10 0.00528 -0.01306 0.00428 0.00446 0.00304 -0.00282
11 -0.00677 -0.00753 -0.00349 0.01577 0.00185 -0.00609
12 -0.03675 -0.05092 -0.00235 0.01508 -0.00567 -0.00223
13 0.00468 -0.00871 0.00193 -0.00254 -0.00158 0.00869
14 -0.00717 -0.00279 -0.00424 0.02105 0.01134 -0.01111
15 -0.03824 -0.02340 -0.01187 0.00192 -0.00560 0.03305
16 0.00799 -0.00409 0.01061 -0.00802 -0.00947 0.02019
17 -0.00726 -0.00367 -0.00409 0.02167 0.01079 -0.01235
18 -0.02311 0.01390 -0.00527 -0.00893 0.01207 0.05995
19 0.01162 -0.00615 0.00860 0.00322 0.00194 -0.00573
20 -0.00673 -0.01664 -0.00165 0.00889 -0.01339 0.00258
21 -0.01753 -0.01896 0.01249 0.01344 0.00118 -0.02652
22 0.00237 -0.00824 -0.00224 0.00038 -0.00249 0.00200
23 -0.00632 0.00144 -0.00435 0.02548 0.01909 -0.01165
24 -0.04825 -0.03114 -0.02446 0.00331 -0.02541 0.01201
25 0.03159 -0.01995 -0.00424 -0.01817 -0.01459 0.02276
26 -0.00897 -0.00771 -0.00192 0.01880 0.00065 -0.00338
27 0.00298 0.00675 0.00970 -0.00177 0.03019 0.04543
28 0.06566 -0.00336 0.02198 -0.00288 0.09004 -0.02207
29 -0.00141 -0.02743 -0.01312 0.03224 -0.00706 -0.03784
30 -0.00767 -0.01869 -0.01249 0.00460 -0.02590 0.03403
31 -0.06590 0.00713 -0.03883 0.02250 0.01508 0.02045
32 -0.01796 0.01581 0.00967 0.00466 0.02233 0.04372
33 0.03763 -0.01502 0.01341 -0.01167 0.00913 0.02760
34 0.00785 0.00169 0.02043 -0.02447 -0.01633 -0.00328
35 -0.01075 -0.02878 0.00172 0.00418 -0.01375 -0.00096
36 -0.00940 0.06633 0.01566 -0.02012 0.00636 -0.01974
37 -0.00017 -0.02151 0.00124 0.01643 0.00835 -0.02820
38 -0.00573 -0.00552 -0.00290 0.01391 0.00167 -0.00156
39 -0.05063 -0.10467 -0.00742 0.03649 -0.02935 -0.07392
40 0.00805 0.00773 0.01403 -0.00383 -0.02650 0.00326
41 -0.00819 -0.00068 -0.01529 0.01681 0.02698 -0.02222
42 -0.02283 0.05403 -0.01429 -0.00953 -0.01555 -0.00817
43 0.05949 -0.00046 0.00890 0.00839 0.10030 -0.01403
44 0.00135 -0.00956 -0.01737 0.04908 0.05293 -0.03333
45 -0.03085 -0.03564 -0.04433 0.01198 -0.08378 0.05028
46 0.08788 -0.00731 0.05232 -0.01982 0.09924 -0.04789
47 0.00288 -0.04780 -0.02037 0.03957 -0.02832 -0.06776
48 -0.01385 -0.00527 -0.01258 0.00241 -0.01355 0.05726
49 0.07471 0.00611 0.02159 0.01284 0.14006 -0.03360
50 -0.00492 -0.03970 -0.00830 0.01627 -0.05480 -0.03779
51 0.01470 -0.03387 0.00403 0.00397 -0.01789 -0.01506
52 0.00800 -0.00501 0.00933 -0.00836 -0.00791 0.02266
53 -0.00051 -0.01933 -0.09239 -0.05120 0.04970 -0.01757
54 -0.01013 0.05848 -0.12047 -0.10259 -0.03205 -0.05402
55 0.00828 0.03132 0.02427 0.00648 -0.06037 -0.03561
56 -0.01726 0.02092 0.05478 0.08197 0.02026 -0.04121
57 -0.03536 0.08391 0.08381 0.08152 -0.02555 -0.03378
58 -0.12708 0.01868 -0.03593 0.01518 -0.08432 0.08448
59 -0.02452 0.03218 0.01995 -0.00787 0.03246 0.08647
60 0.05503 -0.00357 0.02169 -0.01823 0.05750 0.04231
61 -0.07814 0.01470 -0.07025 0.06033 0.13326 -0.04232
62 -0.01952 0.01853 0.00957 0.00531 0.03101 0.04568
63 0.04635 -0.04006 0.00967 -0.00684 -0.05165 -0.00464
64 -0.00331 -0.02431 -0.00162 0.02019 0.00888 -0.03456
65 -0.00646 -0.00145 -0.00318 0.01786 0.00913 -0.00564
66 -0.06039 -0.12303 -0.01732 0.04207 -0.04234 -0.08860
67 0.00152 0.01352 0.02563 -0.04341 -0.03228 -0.03447
68 0.03108 -0.02001 -0.04190 0.05716 -0.02725 0.02986
69 -0.08095 0.04787 0.08961 -0.10786 0.03264 -0.06557
70 0.00880 -0.00481 0.01939 -0.01754 -0.00781 0.01098
71 -0.05343 -0.04827 0.04686 -0.05677 -0.00567 -0.02476
72 0.06105 0.12442 -0.05986 0.05949 -0.04234 -0.03211
13 14 15 16 17 18
Frequency 148.90 164.05 176.90 203.73 235.67 246.07
1 0.01345 -0.00881 0.00199 0.00760 0.02977 0.03147
2 0.00473 0.03731 -0.00185 -0.01938 -0.00062 0.00190
3 -0.00001 -0.01991 0.00718 0.00990 0.01054 -0.03114
4 0.01282 -0.01147 0.02358 -0.01086 0.01321 0.02919
5 0.00389 0.01978 -0.00855 -0.01721 0.01894 0.02130
6 -0.00628 -0.03425 0.08083 -0.05346 -0.01363 -0.00969
7 0.00820 -0.00336 0.03481 -0.02808 -0.00372 0.01096
8 0.00483 0.01919 -0.01235 -0.01298 0.02702 0.03141
9 -0.01024 -0.03645 0.12958 -0.09615 -0.03314 0.01552
10 0.00954 0.00081 -0.00119 -0.01574 -0.01543 -0.01995
11 0.00343 0.01980 -0.00832 -0.02055 0.00844 0.00570
12 -0.00097 -0.01072 -0.00065 -0.04599 -0.00788 0.00963
13 0.01381 -0.00902 -0.04007 -0.02648 0.00013 0.00144
14 0.00157 0.02692 0.00328 -0.01730 -0.01482 -0.02693
15 0.01764 -0.01556 -0.13265 -0.08987 -0.01222 -0.00244
16 0.01788 -0.00923 -0.02579 -0.01435 0.01807 0.02615
17 0.00195 0.02697 0.00362 -0.01581 -0.01020 -0.01939
18 0.01137 -0.01934 -0.07766 -0.04732 -0.00426 -0.01774
19 0.00585 -0.00210 0.05556 -0.03303 -0.01006 0.00974
20 0.00615 0.01953 -0.01996 -0.00562 0.03476 0.04502
21 -0.01762 -0.03385 0.20753 -0.10368 -0.04612 0.03205
22 0.01534 -0.00333 -0.06423 -0.02884 -0.00704 -0.01138
23 0.00020 0.03144 0.00658 -0.01749 -0.02838 -0.04736
24 0.02659 -0.00388 -0.22271 -0.09992 -0.01143 -0.00013
25 0.00867 -0.00495 0.00351 0.02724 0.05623 0.02641
26 0.00851 0.04078 -0.00161 -0.02188 -0.00317 0.00274
27 -0.01156 0.00646 0.00612 0.03705 -0.00141 -0.02700
28 -0.15243 0.03949 -0.01734 -0.00456 -0.01680 -0.00185
29 -0.00065 0.07522 -0.00628 -0.03886 -0.04984 0.03108
30 0.05274 0.01149 0.01111 0.03701 -0.00111 0.00500
31 -0.00894 0.00472 0.00435 0.01235 0.01931 -0.00107
32 0.01046 0.03944 0.00511 0.02073 -0.00076 -0.00157
33 -0.00200 0.01192 0.00488 0.02719 0.01151 -0.01693
34 0.01640 -0.03525 0.00604 0.01348 -0.00582 0.01843
35 0.00636 -0.03521 -0.00026 -0.00428 -0.01884 -0.01200
36 -0.00179 0.00722 0.00632 -0.01970 -0.00307 -0.00158
37 0.00695 0.02176 -0.00026 0.01895 -0.07384 -0.12937
38 0.00401 0.01758 -0.00824 -0.02836 0.01459 0.01990
39 -0.01333 0.03412 0.00436 0.09865 0.04097 0.02836
40 0.02825 0.01882 -0.00563 -0.01382 0.01856 0.02459
41 -0.02480 -0.03305 0.00134 0.00867 0.00857 0.01364
42 -0.00418 -0.02251 -0.01320 -0.00718 -0.00022 -0.00756
43 -0.13930 0.07675 -0.01986 0.02845 -0.22959 0.15500
44 -0.04917 0.14167 -0.01866 -0.00115 -0.36513 0.22879
45 0.16530 0.02365 0.02125 0.07886 -0.16245 0.17621
46 -0.22925 -0.01733 -0.02035 -0.07676 0.36894 -0.31269
47 0.00094 0.08489 -0.00818 -0.06532 0.00618 -0.00717
48 0.06385 0.01400 0.01282 0.06530 -0.09684 0.07791
49 -0.21073 0.08909 -0.02879 0.00630 -0.21791 0.11033
50 0.03798 0.02408 0.00287 -0.06634 0.20251 -0.12785
51 -0.02227 -0.00364 0.00430 -0.03436 0.25361 -0.21297
52 0.01707 -0.01353 -0.04002 -0.01640 0.02566 0.05192
53 -0.04899 -0.07143 -0.01480 0.01909 0.01926 0.05967
54 -0.00812 0.00452 0.05577 0.01458 0.00069 -0.01085
55 0.04789 0.07287 0.05695 -0.00979 0.01358 -0.01530
56 -0.03602 -0.06220 0.01504 0.02765 0.01780 0.03228
57 -0.01808 -0.06372 0.00585 0.01963 0.01420 0.01693
58 -0.11310 0.02254 0.00684 0.02042 -0.00096 -0.01513
59 0.00863 0.04372 0.01068 0.07055 -0.00913 0.00415
60 0.03451 0.00626 0.00858 0.06789 0.01337 -0.00825
61 0.08234 -0.00777 0.00640 -0.00722 0.02771 -0.01988
62 0.01541 0.03974 0.00583 0.02701 -0.00327 -0.00044
63 -0.03670 0.01424 -0.00318 -0.03150 0.02523 -0.02582
64 0.00899 0.03047 -0.02546 0.03046 -0.09580 -0.17707
65 0.00447 0.02279 -0.00332 -0.03229 -0.03631 -0.06166
66 -0.00690 0.05492 -0.09640 0.14751 0.06400 0.02035
67 0.02110 -0.06557 -0.04015 0.06107 -0.05284 -0.02012
68 0.00537 -0.05822 0.02447 -0.00904 -0.02800 -0.02054
69 -0.00048 0.05358 -0.02537 -0.02345 0.02281 0.02167
70 0.01376 -0.02066 0.02808 -0.00810 0.01669 0.03873
71 0.01056 -0.07083 -0.01223 0.02150 -0.06554 -0.05426
72 0.00302 0.01076 -0.05939 0.01982 -0.01181 -0.00625
19 20 21 22 23 24
Frequency 276.92 336.84 342.09 361.25 369.89 389.75
1 -0.00738 -0.01912 -0.01028 0.02204 0.00531 -0.00104
2 0.01518 -0.03729 -0.00503 -0.00614 0.00139 0.02385
3 -0.03782 -0.04040 0.02835 0.01599 0.00529 0.00140
4 0.02136 -0.03674 0.00521 0.01273 0.00342 -0.02416
5 -0.02221 -0.02353 -0.03341 0.01271 0.00254 -0.00769
6 -0.01619 -0.01315 0.01104 0.01505 0.00386 -0.04036
7 0.01849 -0.00773 -0.01844 0.00273 -0.00397 0.01902
8 -0.02770 -0.03053 -0.02257 0.00163 0.00265 -0.01968
9 0.02307 0.04579 -0.00356 -0.01845 -0.02934 0.06839
10 -0.00166 0.00443 -0.01881 -0.01291 -0.00407 0.00213
11 -0.04718 -0.02175 -0.00799 -0.01623 -0.00280 -0.02736
12 0.01457 0.02784 -0.00722 -0.05584 -0.02411 0.01896
13 -0.00743 0.01491 -0.01738 -0.01825 0.00100 -0.02001
14 -0.02996 -0.02526 0.01008 -0.02377 -0.00526 -0.00507
15 0.02475 0.02085 -0.01770 -0.09538 -0.00652 -0.03799
16 -0.02266 0.01537 0.01784 0.03036 0.00427 0.00135
17 -0.02221 -0.01877 0.01827 -0.03631 -0.00650 -0.00061
18 -0.00324 -0.02486 0.01340 0.03562 0.00408 0.02437
19 0.01277 0.00239 -0.02151 0.00939 -0.01309 0.02817
20 -0.00584 -0.04580 -0.01791 0.00366 0.00674 -0.01541
21 0.04337 0.06451 -0.01002 0.01730 -0.06113 0.12518
22 0.00698 0.00969 -0.02729 -0.03698 0.01631 -0.03313
23 -0.01355 -0.04091 0.00410 -0.02887 -0.00529 0.00433
24 0.03544 0.03183 -0.04061 -0.15201 0.04220 -0.10517
25 0.00004 0.00474 -0.17809 -0.02041 -0.00382 0.06006
26 0.03438 -0.04395 0.01287 0.01049 0.00581 0.04433
27 -0.01982 0.00108 0.06520 -0.00930 -0.00187 -0.03001
28 0.01093 0.02485 -0.01107 -0.00356 -0.00289 -0.01851
29 0.12698 0.04338 0.00888 0.05254 0.00636 -0.01287
30 0.05067 0.07489 -0.01780 0.01254 -0.00409 -0.05853
31 -0.00181 0.00124 -0.03793 -0.00996 -0.00148 0.01595
32 0.03032 -0.02893 0.01225 0.00577 0.00469 0.04778
33 -0.00855 -0.00557 0.01237 -0.02141 -0.00229 0.01587
34 0.04491 -0.05761 0.02982 -0.01386 -0.00325 -0.04891
35 -0.03236 0.00712 -0.01489 0.03876 0.00634 -0.03415
36 -0.02014 0.00037 -0.00629 0.02561 0.00369 -0.03431
37 -0.02456 -0.01148 -0.05696 0.04899 0.02801 -0.01200
38 -0.04567 -0.02234 -0.00562 -0.02826 -0.00729 -0.02910
39 -0.01685 -0.01866 0.02705 0.01105 0.07681 -0.00955
40 -0.04089 0.05087 0.04957 0.03211 0.00568 0.02413
41 -0.02238 0.01734 0.00840 -0.04950 -0.01167 -0.00412
42 0.01332 -0.02337 -0.00725 0.03954 0.00966 0.01339
43 -0.04804 -0.00279 -0.03589 -0.00797 -0.00346 -0.01685
44 0.02150 -0.01539 0.04897 0.03974 0.00660 -0.01450
45 0.03058 0.07883 -0.15156 0.01792 -0.00566 -0.04778
46 0.13989 0.09664 0.08858 0.01442 -0.00206 -0.05543
47 0.24387 0.14760 0.00012 0.09755 0.00666 -0.07360
48 -0.04355 -0.00184 -0.02776 -0.01848 -0.00457 -0.01519
49 -0.02993 0.00804 0.04179 0.00175 -0.00221 -0.04505
50 0.20852 0.09082 -0.02079 0.06266 0.00655 -0.00958
51 0.23123 0.21398 0.06892 0.06950 -0.00294 -0.15462
52 -0.03559 0.06078 0.05870 0.09261 0.01878 0.05040
53 -0.01040 0.03742 0.01993 0.01538 0.00204 0.01967
54 0.01750 -0.01613 -0.01508 -0.01274 -0.00265 -0.01707
55 -0.06425 0.06625 0.05252 -0.07605 -0.01850 -0.00520
56 -0.00821 0.02381 -0.00802 -0.05476 -0.01297 -0.00809
57 0.03414 -0.01352 -0.03399 0.03819 0.00873 0.01043
58 -0.00818 0.01310 0.00842 -0.01426 -0.00366 -0.00807
59 0.03493 0.02861 -0.00542 -0.01119 -0.00308 0.00699
60 -0.00639 0.04100 -0.01864 -0.03502 -0.00918 -0.01692
61 0.00360 -0.02139 0.02309 -0.00173 0.00219 0.02590
62 0.03234 -0.02236 0.01427 0.00566 0.00432 0.04125
63 -0.00567 -0.07881 0.02500 -0.00672 0.00726 0.09587
64 -0.03525 -0.02935 -0.07658 0.11588 -0.20947 -0.01690
65 -0.05496 -0.02299 -0.04584 -0.00019 0.04722 -0.03351
66 -0.03806 -0.08178 0.03659 0.19500 -0.88561 -0.01904
67 0.07088 -0.02410 0.05439 -0.07081 -0.01122 0.04599
68 -0.03240 -0.00041 -0.00473 0.04753 0.00726 -0.05860
69 -0.02866 0.00286 -0.03414 0.02774 0.00448 -0.02069
70 0.04015 -0.08400 0.02071 0.00246 -0.00194 -0.09763
71 -0.02554 0.04969 0.00137 0.01789 0.00438 0.03208
72 -0.01381 0.02194 -0.00058 0.00542 0.00263 0.02105
25 26 27 28 29 30
Frequency 425.79 436.52 448.67 550.93 569.18 627.75
1 0.00885 0.00407 0.01051 0.00859 -0.07363 0.00936
2 -0.00215 0.00237 -0.00759 0.01565 0.02080 0.00953
3 0.00173 -0.08131 0.09225 0.02897 -0.07779 0.01043
4 0.02116 0.00997 0.00540 -0.01139 -0.02401 0.01917
5 -0.02146 0.02606 -0.02509 0.03274 -0.02255 -0.00174
6 0.04886 -0.07417 0.07408 -0.12320 0.02339 0.03260
7 -0.00531 0.10029 0.06916 0.02455 0.00844 -0.00635
8 -0.03580 0.01792 -0.01110 -0.00257 -0.03539 0.00725
9 -0.06594 0.00914 -0.04959 0.02343 0.01074 -0.04841
10 -0.00208 0.08969 0.07853 0.00071 -0.01463 0.03512
11 -0.08426 -0.00505 -0.00266 -0.06053 -0.01124 -0.01061
12 -0.00263 -0.00060 -0.04862 0.02231 -0.12424 0.12961
13 0.01176 0.09351 0.07543 -0.02386 0.00398 -0.01386
14 -0.05331 -0.03345 0.00246 0.00544 0.03726 0.00441
15 0.06112 -0.01414 -0.04305 -0.02371 0.00714 -0.04073
16 -0.01721 0.01091 0.00915 0.01439 -0.02293 0.01257
17 -0.02793 -0.02339 0.01836 0.02154 0.03949 0.00443
18 -0.05530 -0.05594 0.06075 0.11426 0.05826 0.03053
19 -0.03514 0.13487 0.08131 0.02842 0.06657 -0.07732
20 -0.00905 -0.02876 -0.06905 0.02561 -0.07862 0.03915
21 -0.13457 0.06663 -0.11286 0.10330 0.17780 -0.29498
22 0.04248 0.12446 0.09534 -0.04490 0.07526 -0.08830
23 -0.04019 -0.00064 0.05655 0.03943 0.08044 0.00857
24 0.13016 0.02123 -0.08963 -0.17129 0.15163 -0.29754
25 0.00851 -0.07552 0.02373 0.00092 0.01989 -0.01386
26 0.02705 -0.00006 -0.00001 0.00504 0.00232 0.01089
27 -0.01513 0.03315 -0.01012 0.01948 -0.04852 -0.04891
28 -0.01012 -0.01560 0.01349 0.00935 -0.01835 -0.03751
29 0.01365 -0.02701 0.03027 -0.01367 0.02172 0.06978
30 -0.03301 -0.01860 0.02326 0.01867 -0.05775 -0.09374
31 0.00398 -0.01076 -0.00121 -0.00210 0.01140 0.00884
32 0.03865 0.00029 0.00053 -0.00551 -0.03149 -0.04631
33 0.00632 0.03200 -0.03184 -0.00600 0.02475 0.01692
34 -0.00377 -0.01500 -0.03062 0.01804 0.01170 0.00063
35 0.02339 0.03704 -0.02876 0.05847 -0.01127 -0.00007
36 0.04425 -0.01272 0.02224 -0.05080 0.04661 -0.00282
37 -0.00574 -0.03973 -0.06488 -0.00925 -0.01933 -0.00469
38 -0.10531 0.01300 0.01399 -0.08944 -0.02363 -0.00477
39 -0.00857 -0.00607 0.03667 -0.00452 0.03145 -0.01718
40 -0.00160 -0.02007 -0.02132 -0.01501 0.00508 -0.00132
41 0.01097 -0.03262 0.03006 0.06023 0.03721 -0.00147
42 -0.04769 -0.00208 0.01708 0.03086 0.05906 -0.00365
43 0.00453 -0.02994 0.02592 0.01285 -0.02603 -0.04129
44 0.03296 -0.00931 0.02942 -0.00752 0.00044 0.05630
45 -0.01838 -0.08627 0.05940 0.01942 -0.04974 -0.08880
46 -0.04705 0.02069 -0.00229 0.00755 -0.01876 -0.02543
47 -0.00960 -0.06729 0.07309 -0.02406 0.00304 0.06383
48 -0.01252 0.00073 -0.00055 0.02612 -0.04803 -0.09400
49 -0.00204 -0.00461 0.02186 0.01241 -0.03470 -0.03417
50 -0.00478 -0.03795 0.02805 -0.01917 0.03222 0.06907
51 -0.08103 -0.02404 0.05407 0.00867 -0.07898 -0.07728
52 -0.01700 -0.02241 -0.04870 -0.04459 0.01384 -0.00243
53 0.02349 -0.02515 -0.02704 -0.00767 -0.00385 -0.00117
54 0.00716 0.02108 -0.00234 -0.01636 -0.03056 0.00437
55 0.05186 -0.04873 0.01169 0.03604 0.00822 -0.00202
56 0.04235 -0.01999 0.00329 0.01833 -0.01837 0.00293
57 -0.00875 0.01653 -0.02173 -0.03853 -0.01494 0.00224
58 -0.00817 0.01995 -0.01874 -0.00369 0.02571 0.02695
59 0.00957 0.02204 -0.02534 -0.01900 0.02761 0.02252
60 -0.02117 0.04044 -0.04733 -0.01400 0.07630 0.08690
61 0.01778 0.01735 -0.01273 -0.00933 0.00263 -0.00027
62 0.03533 0.00268 -0.00006 -0.00346 -0.03980 -0.06171
63 0.06497 0.01839 -0.02077 -0.02642 0.00363 -0.00828
64 0.01165 -0.09253 -0.13132 -0.01911 -0.03647 -0.01118
65 -0.10310 -0.08473 -0.11986 -0.08017 -0.06536 -0.00483
66 0.04590 0.00029 0.06619 -0.06428 0.05142 -0.04061
67 -0.06287 -0.03430 0.01052 -0.02717 -0.00197 -0.00237
68 0.05210 0.02240 -0.00902 0.01898 0.02523 -0.00206
69 0.01480 0.01883 -0.02270 0.04104 -0.00582 0.00082
70 0.01082 -0.01829 -0.05632 0.03924 0.02716 -0.00245
71 0.02493 0.02847 0.03769 -0.01457 -0.00083 0.00389
72 -0.00442 0.02369 -0.00214 0.02107 -0.02319 0.00598
31 32 33 34 35 36
Frequency 648.11 659.78 734.03 751.23 770.40 773.61
1 -0.00567 0.09029 -0.05661 0.02933 -0.00789 -0.00186
2 -0.09929 0.00230 -0.00326 -0.01370 0.01841 0.00140
3 -0.00223 0.05111 0.11476 0.10117 0.00105 0.02428
4 -0.04473 0.06035 -0.08911 -0.00111 -0.03269 -0.00540
5 -0.04704 0.03968 0.05077 -0.07147 -0.01071 -0.00845
6 -0.03351 0.01353 -0.00627 -0.04609 -0.08896 -0.00365
7 -0.05791 0.01507 0.03451 -0.03214 -0.00301 -0.00158
8 -0.04438 0.05879 0.02852 -0.09861 -0.02177 -0.01589
9 0.01925 0.03693 -0.00009 0.02466 -0.01398 0.00124
10 -0.00054 -0.06562 0.02639 0.01555 0.00611 0.00502
11 0.04238 0.00559 -0.00003 0.00447 0.00535 0.00107
12 -0.00611 -0.10764 -0.01355 -0.02375 -0.00022 -0.00786
13 0.04671 -0.00608 0.02873 -0.00597 0.00130 0.00047
14 -0.05996 -0.05338 -0.03837 0.08832 0.00259 0.01372
15 -0.02253 0.03333 -0.00550 0.02064 0.01740 0.00519
16 0.04770 0.05324 -0.10236 0.00817 0.02045 -0.00428
17 -0.06348 -0.04056 -0.03979 0.06405 -0.00800 0.00639
18 0.05544 0.03055 -0.01831 -0.06143 0.07953 0.00513
19 -0.01602 0.01511 0.07868 0.00292 0.05849 0.00799
20 -0.11521 0.12129 -0.03827 -0.16023 -0.06208 -0.03455
21 0.05058 0.16794 0.04813 0.05691 0.16984 0.00517
22 -0.01794 -0.01642 0.09239 0.04253 -0.05913 0.00807
23 -0.12747 -0.11299 0.01967 0.12012 0.00650 0.02792
24 -0.08913 0.12680 0.07792 0.11976 -0.19001 0.00061
25 -0.00824 -0.03564 -0.00026 0.01303 0.00746 0.05735
26 -0.05597 0.01432 0.00158 0.00548 0.02773 0.00150
27 -0.05633 -0.00455 -0.00541 -0.00677 0.02103 -0.02079
28 -0.00553 -0.02478 -0.01359 -0.01174 -0.00344 0.00629
29 0.01939 0.04655 0.02793 0.03049 0.01020 0.01008
30 -0.01465 -0.05091 -0.02839 -0.03245 -0.00840 -0.00807
31 -0.00850 0.00024 0.01791 0.04349 0.02612 -0.21258
32 0.02184 -0.02579 -0.00826 -0.00649 0.00447 -0.00879
33 -0.01698 0.00654 -0.00672 -0.01518 0.01459 0.08075
34 0.01189 -0.01379 -0.02266 0.02724 0.00541 0.00594
35 0.02482 -0.00492 0.04903 0.03512 -0.06078 0.00639
36 -0.00905 -0.04132 -0.03195 -0.06824 0.12348 -0.01680
37 0.01060 0.02766 0.00780 -0.02381 -0.00042 -0.00306
38 0.07424 -0.01033 0.00545 0.01041 0.02377 0.00401
39 0.00498 0.01289 -0.00456 0.00636 0.00290 0.00188
40 -0.01268 -0.01199 -0.03244 0.02679 -0.00774 -0.00064
41 0.02906 -0.00256 -0.04975 -0.03150 -0.07366 -0.02124
42 0.00000 -0.04998 -0.02430 -0.04547 -0.11579 -0.02932
43 0.02358 -0.02621 -0.00980 -0.00955 -0.01795 0.00466
44 0.04156 0.05049 0.02964 0.02063 -0.00121 -0.01498
45 0.03888 -0.06499 -0.02135 -0.01334 -0.03447 0.02326
46 -0.04151 -0.00508 -0.00860 -0.00936 0.01280 -0.02325
47 0.11590 0.03936 0.03372 0.03358 -0.03845 0.00923
48 -0.06936 -0.05009 -0.03319 -0.03516 0.01930 -0.00295
49 0.02797 -0.01110 -0.00384 -0.01308 -0.02024 -0.01349
50 0.00317 0.03655 0.02238 0.03458 0.01764 0.02492
51 0.04962 -0.02827 -0.01124 -0.02029 -0.04418 -0.02527
52 -0.03734 -0.04337 0.02567 0.01558 -0.00502 0.00384
53 -0.00590 -0.00105 0.05983 -0.02380 0.02102 0.00545
54 -0.00117 0.02033 -0.02593 0.03259 0.03230 0.00771
55 0.01750 0.00834 0.05402 -0.04320 0.00890 -0.00019
56 0.02033 0.03682 -0.02706 0.00920 0.02613 0.00335
57 -0.01730 -0.00839 0.03212 0.01278 0.02743 0.01077
58 -0.00504 0.01209 -0.00090 -0.00894 -0.00229 0.06722
59 0.05710 0.00052 -0.00083 -0.00354 -0.03219 -0.00515
60 -0.00920 0.03967 0.01455 0.01741 0.00566 -0.02580
61 0.02689 -0.00190 -0.00794 -0.01613 -0.01607 0.06529
62 0.01553 -0.03372 -0.01506 -0.01466 0.01200 0.00202
63 0.08172 -0.01527 -0.00281 -0.00191 -0.02550 -0.03251
64 0.00175 0.06930 0.00272 -0.06086 -0.01776 -0.01116
65 0.06955 0.05956 -0.00559 -0.06213 0.00780 -0.01098
66 -0.00984 0.02185 0.00125 0.01951 -0.02438 0.00341
67 -0.01119 0.00413 0.05362 -0.04295 -0.00704 -0.00627
68 0.01651 -0.03589 0.02075 -0.00422 0.02758 -0.00061
69 0.01608 -0.00758 0.02645 0.02274 -0.02896 0.00576
70 0.02891 -0.04350 0.01851 0.01857 0.01110 0.00597
71 -0.01089 0.01045 -0.06008 0.02019 0.01787 0.00267
72 0.00214 0.01916 -0.01674 0.03524 -0.03541 0.00700
37 38 39 40 41 42
Frequency 800.28 811.37 825.82 894.36 924.98 928.29
1 0.03966 -0.03575 -0.00835 0.00464 0.06941 -0.06529
2 -0.01457 0.01297 -0.01395 -0.00083 -0.00327 0.00157
3 0.06027 -0.08384 -0.01240 0.01621 -0.01483 0.02213
4 -0.00801 0.02103 -0.05733 -0.00426 0.03925 -0.05560
5 -0.01766 -0.04642 0.01749 -0.00053 -0.03390 0.02530
6 -0.06954 0.07146 0.03097 -0.01556 -0.06129 -0.03366
7 -0.03066 -0.02504 -0.03875 0.00873 0.00900 0.05212
8 -0.01719 -0.05020 -0.00581 -0.00198 -0.04371 0.02681
9 0.00520 0.01361 0.00598 0.02879 0.08994 0.09812
10 -0.00336 0.00267 -0.00008 -0.01944 -0.00496 -0.01350
11 0.00800 0.00829 0.00228 0.00369 0.00211 0.00201
12 0.03439 -0.02635 -0.00363 -0.07614 -0.03080 -0.04176
13 0.01519 0.02241 0.04003 0.04337 -0.02157 0.00831
14 -0.05957 -0.03367 -0.01409 -0.00395 0.03493 -0.03363
15 -0.02080 -0.00532 -0.00369 0.13690 -0.01460 -0.01403
16 -0.01708 -0.00378 0.05539 -0.01759 0.04949 -0.04737
17 -0.03710 -0.03060 0.00697 0.01362 0.01873 -0.02089
18 -0.07624 0.05768 -0.01515 -0.07713 -0.00342 0.02180
19 -0.00926 -0.04710 -0.01884 -0.02164 -0.15101 -0.13627
20 -0.02028 -0.07918 -0.05466 0.00754 0.01317 0.10914
21 0.09280 -0.14148 -0.00303 -0.08385 -0.47991 -0.56130
22 0.03166 -0.00754 0.00492 -0.20714 0.02339 0.04571
23 -0.11483 -0.03934 -0.05403 -0.00182 0.02838 -0.02440
24 0.15226 -0.09263 -0.04057 -0.69677 0.15635 0.08290
25 0.01833 0.01459 0.01096 0.00177 -0.00228 0.00289
26 0.03999 0.04528 0.02094 -0.00019 0.00678 -0.00715
27 0.03563 0.03613 0.01946 0.00034 0.00690 -0.00626
28 -0.01985 -0.00316 -0.00654 -0.00064 0.00001 -0.00061
29 0.05147 0.01291 0.01906 0.00150 0.00277 -0.00156
30 -0.04684 -0.00744 -0.01696 -0.00177 0.00200 -0.00325
31 0.00240 0.03858 0.00709 -0.00302 -0.00745 0.00651
32 0.01019 0.02520 0.01010 -0.00158 -0.00486 0.00399
33 0.04555 0.05767 0.03174 -0.00260 -0.00761 0.00673
34 0.01931 0.01608 -0.06783 -0.00115 -0.05600 0.04385
35 -0.04072 0.04149 0.05163 0.00026 0.02153 -0.03378
36 0.05677 -0.09321 0.00957 0.00319 0.04910 0.00836
37 0.00571 0.00402 -0.00247 0.00371 -0.00369 0.00640
38 0.03186 0.03998 -0.03116 -0.00128 0.00477 -0.00214
39 -0.00910 0.00836 0.00017 0.01501 0.00662 0.00598
40 -0.00595 -0.03370 0.06898 -0.00780 -0.05208 0.05056
41 0.06781 -0.02474 0.03446 0.01236 -0.02174 0.01471
42 0.10409 -0.01824 -0.01763 0.04175 0.01386 -0.02769
43 -0.03834 -0.03520 -0.02037 0.00023 -0.00374 0.00371
44 0.02728 -0.01229 0.00773 0.00072 -0.00125 0.00322
45 -0.06891 -0.06196 -0.04039 0.00171 -0.00388 0.00370
46 0.00444 0.02800 0.00388 -0.00156 0.00303 -0.00418
47 -0.01801 -0.08332 -0.02837 0.00335 -0.01219 0.01323
48 -0.00767 0.04636 0.01062 -0.00262 0.01127 -0.01215
49 -0.04019 -0.04357 -0.02739 0.00092 -0.00501 0.00390
50 0.06103 0.03246 0.03025 0.00082 0.00451 -0.00281
51 -0.08519 -0.09150 -0.05566 0.00139 -0.00851 0.00733
52 -0.00677 -0.01174 0.01093 0.00669 -0.03046 0.02719
53 -0.00715 0.03474 -0.07371 0.00292 0.04381 -0.04080
54 -0.03530 -0.01387 0.04774 -0.01410 -0.02888 0.03125
55 0.00699 0.03419 -0.06383 0.00184 0.03035 -0.02806
56 -0.02204 -0.00984 0.05029 -0.02033 -0.03774 0.04226
57 -0.02444 0.01555 -0.03489 0.00187 0.02552 -0.02443
58 0.01093 0.00040 0.00506 0.00058 0.00000 0.00021
59 -0.06165 -0.07707 -0.04165 0.00329 0.00736 -0.00648
60 0.01168 0.00610 0.00579 0.00008 -0.00141 0.00167
61 -0.01340 -0.02544 -0.00925 0.00108 0.00311 -0.00262
62 0.02733 0.05574 0.02816 -0.00404 -0.00828 0.00732
63 -0.04870 -0.05056 -0.02699 0.00094 0.00183 -0.00156
64 0.01324 -0.00971 0.00223 -0.00159 -0.01392 0.02579
65 0.04710 0.01327 -0.02229 -0.00306 -0.02350 0.02457
66 -0.00810 0.01785 -0.00125 -0.00050 0.02633 0.02266
67 -0.02336 -0.01800 0.07826 0.00075 0.04051 -0.03265
68 0.00273 -0.02083 0.04650 0.00188 0.05153 -0.02691
69 -0.01998 0.01940 0.03017 0.00032 0.01989 -0.02109
70 0.00908 0.00811 -0.02040 0.00053 -0.03198 0.03648
71 0.02671 0.00589 -0.08412 -0.00107 -0.04620 0.03904
72 -0.00669 0.03497 -0.04132 -0.00138 -0.03444 0.01626
43 44 45 46 47 48
Frequency 966.70 1002.41 1099.48 1143.14 1157.62 1194.67
1 0.00594 0.00244 0.01226 0.01835 0.02271 0.02682
2 -0.05670 0.00008 0.10997 0.04884 0.09093 0.02673
3 0.00250 -0.00036 0.02292 0.01510 0.00827 -0.04199
4 0.00225 -0.05067 0.09213 -0.04635 -0.04023 0.00186
5 0.01740 0.04709 -0.03824 0.03664 0.04154 0.03225
6 -0.00283 0.01636 -0.03094 0.01258 0.01231 0.00889
7 0.03462 -0.13169 -0.06998 0.00010 -0.01283 -0.01795
8 0.04263 0.03956 -0.03029 -0.02011 -0.02963 -0.01376
9 -0.00732 0.04223 0.01266 0.00132 0.00448 0.00658
10 -0.00132 0.00235 0.00012 0.00425 0.00480 -0.01044
11 0.00612 0.03983 -0.02601 0.01751 0.01463 0.00776
12 0.00095 0.00204 -0.00016 0.00017 -0.00038 0.00174
13 -0.02755 0.13911 0.06329 -0.01246 -0.00471 0.00164
14 0.05802 0.02168 -0.04397 -0.01896 -0.03581 -0.00244
15 0.01058 -0.04101 -0.01708 -0.00151 -0.00379 0.00166
16 0.02117 0.05994 -0.09298 0.04408 0.03053 -0.02200
17 0.02274 0.03715 -0.01326 0.01784 0.02349 -0.02388
18 -0.00859 -0.01560 0.02087 -0.01640 -0.00973 0.01212
19 0.02604 -0.18342 -0.17056 0.11018 0.11689 0.07565
20 0.07066 0.12714 0.20785 -0.28960 -0.34962 -0.24572
21 0.00600 0.02699 0.08691 -0.07374 -0.08330 -0.05721
22 -0.01524 0.19706 0.16452 -0.12905 -0.12866 0.08813
23 0.08208 0.09409 0.12061 -0.21855 -0.25261 0.14452
24 0.00720 -0.02919 -0.05946 0.05148 0.04996 -0.03378
25 -0.02132 0.00032 -0.02591 0.00553 -0.05076 0.06543
26 -0.10623 0.00589 0.01203 0.03738 0.03391 -0.00743
27 -0.06557 0.00436 -0.07370 -0.09075 -0.02045 0.13094
28 -0.02204 0.00220 -0.00245 -0.05925 0.06895 -0.07623
29 -0.01998 0.00266 -0.06577 -0.03483 -0.06158 -0.02000
30 -0.04102 0.00164 0.02129 0.07800 -0.03030 -0.08658
31 0.03010 -0.00075 0.00580 0.00538 0.00048 -0.00753
32 0.04355 -0.00141 0.00825 0.01034 0.00209 -0.01116
33 0.08151 -0.00439 0.02436 0.02329 0.00276 -0.01988
34 -0.00005 0.02648 -0.01343 0.00693 0.00724 0.00138
35 -0.00466 -0.02435 0.00709 -0.00825 -0.00821 -0.00419
36 0.00768 0.00426 0.00573 -0.00275 -0.00281 -0.00027
37 -0.00514 -0.00988 0.00545 -0.00002 0.00204 -0.00663
38 -0.02853 -0.08668 0.03324 -0.01176 -0.00700 -0.00676
39 -0.00019 -0.00186 -0.00005 -0.00067 -0.00095 0.00177
40 -0.01425 -0.03080 0.01213 -0.00657 -0.00537 0.00200
41 -0.00815 -0.02507 0.00526 -0.00192 -0.00285 0.00046
42 -0.00033 -0.00721 -0.00360 0.00600 0.00494 0.00130
43 0.05892 -0.00354 0.06361 -0.03139 0.11210 0.09765
44 0.06455 -0.00762 0.04565 0.28504 -0.24791 0.22060
45 0.07892 -0.00082 0.05788 -0.31562 0.38948 0.05177
46 -0.07795 0.00002 -0.01060 0.23370 -0.23889 -0.00029
47 0.25547 -0.01745 0.12519 -0.04482 0.17265 0.21461
48 -0.20603 0.01448 -0.09538 0.03572 -0.12412 -0.23866
49 0.06582 -0.00588 0.08797 0.23957 -0.14702 0.14211
50 -0.04706 0.00573 -0.11296 -0.30740 0.17065 -0.13297
51 0.18897 -0.01776 0.17811 0.12619 0.07221 0.33079
52 -0.00516 -0.01742 0.02182 -0.00942 -0.00627 0.00234
53 0.01102 0.02319 -0.01717 0.00627 0.00476 -0.00267
54 -0.00662 -0.01164 0.01120 -0.00514 -0.00361 0.00184
55 0.00466 0.01043 -0.00663 0.00084 0.00147 0.00050
56 -0.01462 -0.03203 0.01949 -0.00756 -0.00603 0.00745
57 0.01256 0.02639 -0.01333 0.00507 0.00292 -0.00579
58 0.01046 -0.00083 0.00515 0.00249 0.00635 -0.00968
59 -0.07558 0.00351 -0.01047 -0.00506 -0.00713 0.02043
60 0.02416 -0.00153 0.01467 0.01061 0.01613 -0.02664
61 -0.01124 0.00024 -0.00185 -0.00132 -0.00132 0.00279
62 0.09647 -0.00547 -0.00349 -0.01355 -0.00614 -0.01935
63 -0.01350 0.00014 -0.00645 -0.00906 -0.00307 0.00205
64 0.00660 0.01204 -0.01761 -0.00348 -0.00861 0.04143
65 -0.00866 -0.05139 -0.00710 -0.01832 -0.02647 0.08099
66 -0.00310 -0.00610 0.00481 0.00076 0.00174 -0.00625
67 0.00127 -0.01371 0.00996 -0.00355 -0.00185 -0.00001
68 -0.00259 -0.03187 0.02376 -0.00663 -0.00745 -0.00353
69 -0.00464 -0.02113 0.01300 -0.00400 -0.00476 -0.00211
70 -0.00314 0.01712 -0.02220 0.01168 0.00689 -0.00092
71 0.00134 0.01875 -0.01636 0.00767 0.00522 0.00185
72 -0.00125 0.00803 -0.00973 0.00403 0.00266 0.00069
49 50 51 52 53 54
Frequency 1199.00 1216.09 1298.41 1317.96 1345.77 1365.96
1 -0.02865 0.11124 0.00263 -0.00365 -0.11683 0.02565
2 0.01245 -0.02525 0.02983 -0.01950 0.02345 0.08200
3 -0.00218 -0.03249 0.00016 -0.00290 0.03802 -0.00393
4 -0.02995 -0.03907 0.06794 0.06834 0.08919 -0.02169
5 -0.02724 0.06511 -0.00731 -0.02671 0.10697 0.03941
6 0.00696 0.01741 -0.01969 -0.02016 -0.01333 0.00902
7 -0.01471 -0.06771 -0.02748 -0.02038 0.00917 -0.01695
8 0.01727 0.02252 0.02032 0.02508 -0.06991 -0.01646
9 0.00377 0.02108 0.00916 0.00704 -0.00597 0.00476
10 0.06291 0.05397 0.02218 0.02456 -0.09487 -0.00330
11 -0.02983 -0.02678 0.09500 0.11085 -0.01928 -0.08426
12 -0.01898 -0.01953 -0.00088 -0.00091 0.02360 -0.00288
13 -0.02096 -0.06009 0.01550 0.01511 0.04136 0.01682
14 -0.01977 0.00588 0.00993 0.01643 0.06170 -0.04577
15 0.00209 0.01990 -0.00481 -0.00389 -0.00894 -0.00719
16 0.02499 -0.05562 -0.06895 -0.07771 0.06519 -0.00192
17 0.05736 -0.05229 0.00211 -0.00726 -0.08211 0.08028
18 -0.00372 0.01689 0.02005 0.02283 -0.02363 0.00317
19 -0.16554 0.01952 0.05992 0.05002 0.01736 -0.00271
20 0.37271 -0.21128 -0.17785 -0.12818 -0.10042 -0.06935
21 0.08408 -0.04700 -0.02908 -0.01802 -0.02529 -0.01852
22 -0.23573 0.11512 -0.13763 -0.13524 0.00927 0.01271
23 -0.37314 0.31829 -0.22764 -0.21189 0.00727 -0.07642
24 0.07705 -0.04835 0.03069 0.02549 0.00116 0.00532
25 0.02891 -0.02334 -0.00085 0.00809 0.00597 0.00573
26 -0.00139 -0.00983 -0.09369 0.00912 -0.02619 -0.12502
27 0.04564 -0.01998 0.01572 0.00183 0.00306 0.01520
28 -0.02645 0.01121 0.00304 -0.00964 -0.00203 -0.01230
29 -0.00922 0.01252 0.04286 0.01042 0.01343 0.06499
30 -0.03243 0.01800 -0.00205 -0.00443 -0.00397 -0.01309
31 -0.00245 -0.00291 0.03754 -0.04181 -0.00317 -0.01221
32 -0.00504 -0.00138 0.03030 -0.04420 -0.00625 -0.03070
33 -0.00858 -0.00206 0.10146 -0.11689 -0.01323 -0.04026
34 0.00278 0.00726 0.00463 -0.01208 0.00067 0.07233
35 0.00234 -0.00719 -0.00450 0.00607 0.00048 -0.04127
36 -0.00489 0.00682 0.00166 0.00585 0.00827 -0.02222
37 0.04111 0.03872 0.00132 -0.00243 0.02857 -0.00483
38 0.03557 0.03034 -0.04984 -0.05804 0.02708 0.03362
39 -0.00899 -0.00771 -0.00279 -0.00208 -0.00548 0.00260
40 -0.00325 0.00515 -0.00713 0.00733 -0.00741 0.00350
41 -0.00803 0.00721 -0.00154 -0.00591 -0.00281 -0.00273
42 -0.00312 0.00635 -0.00226 -0.00244 0.01057 -0.00599
43 0.03891 -0.03103 -0.07156 0.00474 -0.01528 -0.08615
44 0.07717 -0.03400 -0.04593 -0.00149 -0.01634 -0.08670
45 0.02732 -0.03601 -0.09286 0.04135 -0.00247 -0.03205
46 -0.00306 0.01040 -0.01202 0.04808 0.00636 0.04072
47 0.08161 -0.05628 -0.02040 -0.09191 -0.03536 -0.15609
48 -0.09058 0.05984 0.03326 0.05474 0.02521 0.11490
49 0.04772 -0.02650 -0.03402 0.05003 0.00928 0.06810
50 -0.04435 0.02593 0.04486 -0.03771 -0.00175 -0.03163
51 0.12159 -0.07777 -0.14562 0.05692 -0.01132 -0.05553
52 -0.00233 0.00802 0.01824 0.00890 -0.00609 -0.00231
53 0.00490 -0.00663 -0.00814 -0.00266 -0.00072 0.00321
54 -0.00181 0.00298 0.00527 0.00294 -0.00149 -0.00062
55 -0.00092 -0.00007 -0.00066 -0.00025 0.00412 -0.00252
56 -0.00676 0.01473 0.01091 0.00862 0.00690 -0.00803
57 0.00667 -0.01235 -0.00596 -0.00504 -0.00724 0.00732
58 -0.00275 0.00329 -0.02869 0.02792 0.00170 0.00458
59 0.00634 -0.00721 0.04453 -0.04594 -0.00431 -0.01140
60 -0.00864 0.00861 -0.07570 0.07242 0.00540 0.01142
61 0.00061 0.00099 -0.00265 0.00430 -0.00011 0.00259
62 -0.00636 0.01404 -0.05245 0.08275 0.01307 0.05598
63 0.00070 0.00202 -0.01237 0.02245 0.00408 0.01653
64 -0.24687 -0.22510 -0.03531 -0.01728 -0.16121 0.05565
65 -0.48735 -0.44808 -0.11808 -0.08783 -0.30823 0.14172
66 0.03763 0.03466 0.00094 -0.00376 0.02492 -0.00410
67 -0.00156 -0.00118 0.00232 0.00100 0.00350 -0.00233
68 0.00177 -0.01452 0.01050 -0.00100 -0.00828 0.04335
69 0.00263 -0.01029 0.00422 -0.00038 -0.00644 0.02505
70 0.00701 0.00288 -0.01756 -0.00323 -0.01387 -0.05178
71 -0.00080 0.00330 -0.00580 -0.00054 -0.00031 -0.01514
72 0.00071 0.00050 -0.00375 -0.00086 -0.00197 -0.00898
55 56 57 58 59 60
Frequency 1374.94 1386.41 1470.35 1477.72 1483.07 1506.25
1 -0.01072 -0.00197 -0.01686 -0.06004 0.00028 0.00984
2 -0.04297 -0.02083 -0.03004 -0.03736 -0.00405 -0.08860
3 -0.00182 -0.00138 -0.00051 0.01669 -0.00135 -0.00729
4 -0.01346 -0.02026 0.03578 0.04828 0.00188 0.04091
5 -0.00108 -0.00472 0.00788 -0.07830 0.00297 0.07058
6 0.00319 0.00415 -0.00849 -0.02224 -0.00010 -0.00439
7 0.01390 0.00796 -0.01697 -0.00934 -0.00130 -0.02976
8 0.00395 0.00087 0.02961 0.12028 -0.00130 -0.00702
9 -0.00239 -0.00158 0.00694 0.01108 0.00033 0.00751
10 -0.00317 0.00570 -0.02024 -0.06917 0.00059 0.01332
11 0.04677 0.01932 -0.03760 -0.01426 -0.00167 -0.08274
12 0.00297 -0.00051 0.00380 0.01900 -0.00032 -0.00789
13 -0.00441 -0.00898 0.01681 -0.00467 0.00172 0.03754
14 0.02483 0.00783 -0.02443 -0.09196 0.00049 0.03668
15 0.00348 0.00094 -0.00594 -0.00285 -0.00050 -0.00953
16 -0.01095 0.03226 -0.01358 0.03365 -0.00232 -0.05633
17 -0.04841 -0.00387 0.05991 0.09631 0.00308 0.04535
18 0.00247 -0.00851 0.00559 -0.00780 0.00099 0.01755
19 -0.00116 -0.00998 0.05328 0.17790 -0.00058 -0.01099
20 0.04642 0.04435 -0.13467 -0.28698 -0.00250 -0.07549
21 -0.00281 0.00601 -0.02846 -0.06432 -0.00077 -0.01473
22 -0.01003 0.00118 0.01711 0.17391 -0.00494 -0.10691
23 0.02985 0.02579 -0.03715 0.17014 -0.01015 -0.20453
24 -0.00995 0.00855 0.00151 -0.03293 0.00198 0.03137
25 -0.00380 -0.00044 0.01358 0.00420 0.01615 -0.00704
26 0.06079 0.02807 -0.00338 0.02578 0.00387 0.02240
27 -0.00569 -0.00285 0.03145 -0.01351 0.00166 -0.01834
28 0.00469 -0.00019 0.01643 -0.00393 0.05148 -0.00029
29 -0.02775 -0.00840 -0.04745 0.00653 -0.00495 -0.03364
30 0.00516 0.00149 0.06831 -0.02193 0.00073 -0.01782
31 0.00296 -0.00186 -0.01431 0.00685 -0.00096 0.00677
32 0.01180 0.00521 0.00758 0.00189 0.00225 -0.00542
33 0.00831 -0.00448 -0.03917 0.01479 -0.00954 0.02155
34 0.13053 0.06098 0.00631 -0.00255 0.00255 0.02126
35 -0.06894 -0.03006 -0.00357 -0.00850 -0.00070 0.02056
36 -0.03915 -0.01729 0.00062 -0.00585 -0.00079 0.01886
37 0.00345 -0.00256 0.00624 0.02928 -0.00045 -0.00867
38 -0.01865 -0.01015 0.01316 0.01140 0.00016 0.02128
39 -0.00150 0.00011 -0.00111 -0.00737 0.00012 0.00324
40 0.06879 -0.15558 -0.00658 -0.01302 -0.00546 -0.01324
41 0.02960 -0.06109 -0.00241 0.01143 -0.00146 0.00910
42 -0.02050 0.05016 -0.00574 -0.01569 0.00109 -0.01413
43 0.03820 0.01510 -0.02752 0.02934 -0.15529 0.22244
44 0.03241 -0.00186 0.13403 -0.01441 -0.01498 0.38048
45 0.02203 0.03596 -0.33124 0.11205 -0.52759 0.07195
46 -0.01260 0.01582 -0.04607 0.01722 -0.66461 0.10240
47 0.05403 0.01325 0.50200 -0.15546 -0.05092 -0.23079
48 -0.04212 -0.01404 -0.28031 0.08127 0.14549 0.10510
49 -0.01956 0.00572 -0.20530 0.05047 0.00192 -0.26238
50 0.00687 -0.01159 0.06195 -0.00698 0.12157 0.28065
51 0.03551 0.01005 -0.43905 0.15261 0.41200 0.16888
52 -0.04501 0.10062 0.00723 0.00925 0.00293 0.01771
53 0.01740 -0.04012 -0.00150 -0.00349 -0.00063 -0.00737
54 -0.01129 0.02467 0.00226 0.00357 0.00043 0.00560
55 -0.00654 0.01863 -0.00082 -0.00183 0.00047 -0.00043
56 -0.03635 0.08710 -0.00203 -0.01577 0.00314 -0.00535
57 0.02596 -0.06384 0.00266 0.01269 -0.00228 0.00571
58 -0.00020 0.00215 0.00756 -0.00233 0.00086 -0.00367
59 0.00173 -0.00201 -0.01342 0.00438 -0.00336 0.00791
60 0.00089 0.00561 0.01919 -0.00615 0.00501 -0.00975
61 -0.00111 -0.00001 0.00133 -0.00137 -0.00059 -0.00025
62 -0.01941 -0.00483 0.00338 -0.00726 -0.00086 -0.00295
63 -0.00572 -0.00117 0.00389 -0.00298 0.00065 -0.00243
64 -0.03127 0.00632 -0.00958 -0.08916 0.00212 0.04580
65 -0.08086 0.00376 -0.01469 -0.19643 0.00448 0.11651
66 0.00232 -0.00145 0.00233 0.01231 -0.00023 -0.00395
67 -0.00444 -0.00299 0.00003 0.00024 -0.00030 -0.00123
68 0.08377 0.03621 0.00424 0.01443 0.00148 -0.01736
69 0.04838 0.02099 0.00192 0.00840 0.00079 -0.01165
70 -0.09930 -0.04401 -0.00859 -0.00406 -0.00105 -0.02188
71 -0.02966 -0.01278 -0.00174 -0.00146 0.00000 -0.00728
72 -0.01731 -0.00750 -0.00145 -0.00048 0.00010 -0.00518
61 62 63 64 65 66
Frequency 1523.03 1584.27 1592.95 1601.22 1616.64 1664.10
1 -0.00269 0.04538 0.01964 0.00302 0.09442 0.00810
2 0.09656 -0.00830 -0.01440 -0.01738 0.00551 -0.07180
3 0.01194 -0.01275 -0.01216 0.00730 -0.02776 -0.00926
4 -0.03487 -0.02036 -0.00448 -0.00052 -0.07594 0.02746
5 -0.05256 0.00668 -0.01247 -0.01109 -0.05133 0.10541
6 0.00425 0.00834 0.00282 -0.00106 0.01477 0.00438
7 0.02388 0.02388 -0.00507 -0.00637 0.07990 0.03408
8 -0.00218 -0.01794 0.03406 0.02593 -0.02158 -0.12620
9 -0.00690 -0.00744 0.00392 0.00333 -0.02301 -0.01816
10 -0.00972 -0.05527 -0.03110 -0.00902 -0.15570 -0.01719
11 0.06966 -0.00305 -0.04694 -0.02656 0.01808 0.09475
12 0.00641 0.01418 0.00603 0.00165 0.04452 0.01000
13 -0.03009 0.03650 0.04364 0.01888 0.08158 -0.03044
14 -0.03423 0.03295 0.04788 0.02400 0.02602 -0.11235
15 0.00723 -0.00867 -0.01002 -0.00449 -0.02177 0.00352
16 0.04606 -0.02535 -0.02642 -0.00848 -0.05945 -0.02606
17 -0.03369 -0.01117 -0.00253 -0.00083 0.03074 0.11656
18 -0.01522 0.00965 0.00567 -0.00073 0.01837 0.01001
19 0.00406 0.00059 0.03005 0.02111 0.05849 -0.08550
20 0.06386 0.03723 -0.05024 -0.03797 0.06148 0.14117
21 0.01383 0.00564 -0.01171 -0.00832 -0.00493 0.03578
22 0.08362 -0.02875 -0.04151 -0.01863 0.02407 0.11205
23 0.15847 -0.07246 -0.09769 -0.04087 -0.08175 0.10973
24 -0.02461 0.00974 0.01015 0.00486 -0.00401 -0.03066
25 0.00147 -0.00553 -0.00053 -0.00350 -0.00286 -0.00222
26 -0.06066 0.01156 -0.01216 0.04117 -0.00484 0.00925
27 -0.00139 0.00087 0.00203 -0.01136 0.00031 -0.00347
28 0.00460 0.00172 -0.00160 0.00320 -0.00150 0.00009
29 -0.03423 -0.00165 0.00607 -0.01068 0.00015 0.00149
30 0.00315 0.00154 -0.00600 0.00531 0.00112 -0.00214
31 -0.00310 0.00635 -0.01203 0.02903 -0.00225 0.00365
32 -0.02766 -0.04576 0.10050 -0.17442 0.00580 0.00093
33 -0.01122 0.01069 -0.02414 0.06217 -0.00076 0.00967
34 -0.01474 -0.07534 -0.06747 -0.01373 0.04126 -0.02786
35 -0.02129 -0.10070 -0.09541 -0.02442 0.06953 -0.03333
36 -0.01714 -0.05457 -0.05119 -0.01255 0.03150 -0.01271
37 0.00575 0.00677 0.00316 0.00058 0.02355 0.00451
38 -0.01829 0.00356 0.01088 0.00504 0.00455 -0.01039
39 -0.00241 -0.00150 -0.00026 -0.00001 -0.00590 -0.00173
40 0.00669 -0.06790 0.05128 0.04252 0.00508 0.02111
41 -0.00992 0.10391 -0.09079 -0.07674 -0.01960 -0.03601
42 0.01425 -0.06716 0.05585 0.04927 0.00750 0.01420
43 0.20155 -0.00482 0.01660 -0.02246 -0.00127 0.00060
44 0.44913 -0.01171 0.01593 -0.04535 0.00628 -0.00942
45 -0.09304 -0.01051 0.03925 -0.02640 -0.00669 0.01788
46 0.07950 -0.00585 0.02143 -0.03109 0.00168 0.00395
47 -0.10862 0.02002 -0.05913 0.07284 -0.00016 -0.01282
48 0.04963 -0.01281 0.03610 -0.04807 0.00153 0.00557
49 -0.36579 0.00394 -0.00936 0.02086 0.00129 0.00761
50 0.34142 -0.01429 0.02508 -0.03744 0.00041 -0.00223
51 0.00422 -0.01044 0.03393 -0.01818 -0.00148 0.01192
52 -0.01277 0.05599 -0.04027 -0.03470 -0.00131 -0.01129
53 0.00577 -0.03424 0.02577 0.02225 0.00254 0.01076
54 -0.00479 0.02114 -0.01569 -0.01392 -0.00091 -0.00471
55 0.00103 0.00255 -0.00148 -0.00104 -0.00103 -0.00275
56 0.00761 -0.05218 0.04844 0.04071 0.00972 0.01254
57 -0.00675 0.03633 -0.03295 -0.02801 -0.00555 -0.00669
58 -0.00031 -0.00438 0.00881 -0.01929 0.00062 -0.00148
59 0.00150 0.01234 -0.02736 0.05304 -0.00144 0.00271
60 -0.00062 -0.01033 0.02370 -0.04888 0.00110 -0.00343
61 0.00118 -0.00061 0.00153 -0.00360 0.00078 -0.00031
62 0.02537 0.02343 -0.04940 0.08106 -0.00284 -0.00197
63 0.00687 0.00131 -0.00274 0.00124 -0.00019 -0.00131
64 -0.03212 -0.02845 -0.00437 0.00335 -0.08605 -0.02695
65 -0.08491 -0.05644 -0.00250 0.00864 -0.18119 -0.05945
66 0.00282 0.00364 0.00121 0.00083 0.01164 0.00310
67 0.00060 0.00976 0.00913 0.00138 -0.00758 0.00465
68 0.01809 0.05634 0.05480 0.01497 -0.03641 0.01208
69 0.01095 0.03167 0.03107 0.00785 -0.01927 0.00571
70 0.01696 0.05470 0.04822 0.00987 -0.02315 0.01427
71 0.00646 0.02710 0.02394 0.00537 -0.01463 0.01024
72 0.00449 0.01479 0.01297 0.00300 -0.00694 0.00418
67 68 69 70 71 72
Frequency 3051.47 3132.55 3161.59 3194.59 3228.70 3820.99
1 0.00023 -0.00005 -0.00011 0.00071 -0.00086 -0.00003
2 0.00069 -0.00004 0.00012 -0.00040 -0.00002 -0.00008
3 0.00010 0.00005 -0.00003 -0.00024 0.00021 0.00005
4 -0.00004 -0.00004 0.00009 0.00008 -0.00077 -0.00009
5 -0.00008 0.00005 0.00012 -0.00016 -0.00349 0.00009
6 0.00004 -0.00003 0.00007 -0.00005 -0.00022 0.00001
7 -0.00002 0.00028 -0.00008 0.00022 0.07369 0.00053
8 -0.00005 0.00001 -0.00011 -0.00044 0.03581 -0.00069
9 0.00000 -0.00005 0.00002 -0.00010 -0.01728 -0.00019
10 -0.00003 0.00011 0.00010 0.00336 -0.00285 -0.00218
11 0.00005 0.00000 0.00009 0.00250 0.00217 0.00023
12 0.00001 -0.00002 -0.00005 -0.00086 0.00100 0.00060
13 0.00043 -0.00065 -0.00035 -0.06723 -0.00028 0.00034
14 -0.00022 0.00049 0.00021 0.04559 -0.00034 -0.00095
15 -0.00012 0.00021 0.00009 0.02071 0.00008 -0.00013
16 0.00003 0.00013 0.00006 -0.00058 0.00002 -0.00004
17 -0.00025 -0.00026 0.00005 -0.00330 -0.00024 0.00010
18 -0.00005 -0.00005 0.00002 0.00011 -0.00001 0.00001
19 -0.00051 -0.00317 0.00104 0.00054 -0.84237 0.00116
20 -0.00053 -0.00134 0.00049 0.00131 -0.40194 0.00024
21 0.00023 0.00068 -0.00021 0.00012 0.19297 -0.00026
22 -0.00423 0.00675 0.00282 0.76962 0.00023 -0.00070
23 0.00260 -0.00457 -0.00185 -0.51163 -0.00120 0.00199
24 0.00135 -0.00202 -0.00076 -0.23224 -0.00039 0.00022
25 0.00054 -0.00005 0.00022 0.00001 0.00004 0.00001
26 -0.00032 0.00051 -0.00043 0.00009 0.00003 0.00005
27 0.00147 -0.00046 0.00016 0.00002 0.00008 -0.00003
28 0.02286 -0.07887 -0.02551 0.00087 0.00021 -0.00003
29 -0.03554 -0.00422 -0.06622 0.00011 -0.00002 0.00004
30 0.02002 0.04186 -0.05348 -0.00004 -0.00023 0.00000
31 -0.00058 0.00006 0.00032 0.00000 0.00000 0.00004
32 -0.00111 0.00002 -0.00137 -0.00007 0.00001 0.00009
33 -0.00144 -0.00013 0.00048 0.00000 -0.00002 0.00013
34 -0.00039 -0.00051 -0.00029 -0.00006 0.00083 -0.00011
35 -0.00064 -0.00041 -0.00048 0.00011 0.00051 0.00008
36 -0.00026 -0.00017 -0.00028 0.00008 -0.00001 0.00004
37 -0.00001 0.00002 -0.00006 -0.00023 0.00026 -0.05019
38 -0.00004 0.00004 -0.00003 -0.00032 -0.00008 0.03045
39 -0.00001 0.00000 0.00002 0.00003 -0.00007 0.01408
40 -0.00040 -0.00027 -0.00031 -0.00076 0.00018 0.00016
41 0.00054 0.00033 0.00035 0.00050 0.00009 0.00004
42 -0.00030 -0.00018 -0.00021 0.00001 -0.00012 -0.00007
43 -0.59931 0.54818 -0.13101 -0.00715 -0.00157 0.00011
44 0.28884 -0.27801 0.04590 0.00586 0.00168 -0.00010
45 0.20868 -0.19110 0.03498 0.00150 0.00014 0.00002
46 -0.05420 -0.04866 0.10460 -0.00051 -0.00046 -0.00008
47 -0.23322 -0.14237 0.43436 -0.00182 0.00166 -0.00028
48 -0.36677 -0.20823 0.68017 -0.00250 0.00169 -0.00060
49 0.37691 0.44019 0.32592 -0.00326 -0.00140 0.00004
50 0.37215 0.46278 0.31894 -0.00334 -0.00155 -0.00020
51 -0.08667 -0.09355 -0.08646 -0.00008 0.00022 0.00006
52 -0.00005 -0.00002 0.00007 0.00016 -0.00005 -0.00005
53 0.00002 0.00003 -0.00004 -0.00045 -0.00001 0.00000
54 0.00000 -0.00002 0.00003 0.00007 0.00002 0.00002
55 0.00002 0.00004 0.00006 0.00015 -0.00008 -0.00005
56 0.00006 0.00008 -0.00006 -0.00002 -0.00008 -0.00002
57 -0.00007 -0.00005 0.00008 -0.00007 0.00006 0.00002
58 0.00007 -0.00012 -0.00007 -0.00003 0.00001 -0.00002
59 0.00017 -0.00006 0.00033 0.00002 -0.00001 -0.00001
60 0.00021 0.00009 -0.00010 -0.00003 0.00000 -0.00004
61 0.00000 0.00007 -0.00005 0.00001 -0.00002 -0.00001
62 0.00045 -0.00004 0.00046 0.00005 -0.00006 -0.00007
63 0.00003 -0.00016 -0.00017 0.00001 -0.00002 -0.00003
64 -0.00001 -0.00018 0.00054 -0.00022 -0.00012 0.81309
65 0.00014 0.00002 -0.00026 -0.00569 -0.00242 -0.47072
66 0.00016 0.00007 -0.00020 0.00008 -0.00024 -0.22719
67 -0.00003 0.00001 0.00003 0.00004 -0.00015 0.00003
68 0.00025 -0.00013 0.00008 -0.00006 -0.00001 -0.00005
69 0.00004 0.00005 0.00001 -0.00004 0.00006 -0.00003
70 0.00006 0.00009 0.00004 0.00002 -0.00010 0.00004
71 0.00003 0.00001 0.00004 -0.00001 -0.00058 -0.00001
72 -0.00001 0.00000 0.00004 -0.00002 -0.00010 -0.00001
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -60.809 || 0.070 -0.087 0.012
2 -41.973 || 0.108 0.006 0.044
3 -33.082 || -0.040 0.088 0.005
4 -16.205 || 0.051 0.028 -0.017
5 -15.158 || -0.106 0.040 0.007
6 30.322 || 0.040 -0.060 0.086
7 39.227 || 0.201 0.036 -0.108
8 48.514 || -0.054 -0.064 -0.281
9 61.492 || 0.015 -0.015 -0.034
10 67.312 || -0.055 0.032 0.024
11 95.013 || 0.155 -0.124 -0.028
12 116.664 || 0.021 0.148 -0.154
13 148.897 || -0.220 0.074 0.133
14 164.054 || 0.077 0.248 0.046
15 176.903 || 0.096 -0.019 0.112
16 203.729 || -0.063 -0.331 -0.083
17 235.671 || -0.054 0.182 -0.096
18 246.074 || 0.018 0.277 -0.095
19 276.920 || -0.007 -0.043 0.064
20 336.844 || -0.114 -0.261 -0.006
21 342.085 || 0.013 -0.192 -0.115
22 361.246 || 0.130 0.119 0.233
23 369.892 || -0.362 0.034 -1.505
24 389.753 || -0.061 0.065 0.011
25 425.786 || 0.032 -0.082 0.097
26 436.516 || 0.111 -0.383 -0.133
27 448.674 || 0.031 -0.278 -0.041
28 550.930 || 0.032 0.280 -0.136
29 569.177 || -0.082 -0.006 0.320
30 627.748 || -0.246 0.347 -0.536
31 648.112 || -0.167 -0.455 -0.102
32 659.784 || 0.302 0.478 -0.047
33 734.030 || -0.653 0.184 0.039
34 751.229 || 0.512 -0.095 -0.551
35 770.404 || -0.033 -0.278 -0.020
36 773.609 || -0.420 0.000 0.113
37 800.284 || 0.221 0.121 0.425
38 811.372 || -0.243 -0.320 0.047
39 825.823 || 0.074 -0.645 -0.034
40 894.358 || -0.522 0.038 -0.561
41 924.984 || -0.866 -0.046 -0.107
42 928.290 || 0.442 0.205 -0.390
43 966.699 || 0.267 0.972 0.878
44 1002.406 || 0.120 0.605 0.044
45 1099.484 || 0.220 0.265 0.737
46 1143.145 || 0.167 0.154 0.482
47 1157.618 || -0.047 0.039 -0.164
48 1194.673 || -0.203 0.024 -0.941
49 1199.003 || -0.520 -1.238 0.228
50 1216.094 || 0.138 -1.757 -0.423
51 1298.405 || -0.389 -1.558 -1.504
52 1317.961 || 0.710 -0.010 1.610
53 1345.769 || -0.022 -1.193 -0.179
54 1365.965 || 0.630 -1.356 -0.788
55 1374.942 || 2.491 0.024 -0.574
56 1386.412 || -0.974 -0.473 0.345
57 1470.349 || -0.359 -0.723 -0.868
58 1477.723 || -0.544 -0.849 -0.171
59 1483.072 || -0.465 -0.210 0.120
60 1506.249 || 0.194 -0.595 0.513
61 1523.033 || 0.062 0.273 0.252
62 1584.267 || -1.689 -0.892 -1.377
63 1592.955 || -0.436 -1.472 -0.216
64 1601.219 || 0.594 -3.926 0.957
65 1616.637 || -0.653 -0.211 -0.607
66 1664.105 || 0.137 0.835 0.196
67 3051.471 || 0.373 -0.325 0.584
68 3132.551 || -0.232 0.179 0.284
69 3161.594 || 0.003 -0.296 0.006
70 3194.593 || 0.289 0.156 0.083
71 3228.696 || -0.680 -0.270 -0.200
72 3820.993 || 0.761 -1.524 -0.292
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -60.809 || 0.000548 0.013 0.534 0.126
2 -41.973 || 0.000587 0.014 0.573 0.135
3 -33.082 || 0.000405 0.009 0.395 0.093
4 -16.205 || 0.000162 0.004 0.158 0.037
5 -15.158 || 0.000560 0.013 0.546 0.129
6 30.322 || 0.000546 0.013 0.532 0.125
7 39.227 || 0.002322 0.054 2.263 0.534
8 48.514 || 0.003720 0.086 3.627 0.855
9 61.492 || 0.000070 0.002 0.068 0.016
10 67.312 || 0.000202 0.005 0.197 0.046
11 95.013 || 0.001747 0.040 1.703 0.401
12 116.664 || 0.001997 0.046 1.947 0.459
13 148.897 || 0.003102 0.072 3.024 0.713
14 164.054 || 0.003019 0.070 2.943 0.694
15 176.903 || 0.000963 0.022 0.939 0.221
16 203.729 || 0.005206 0.120 5.075 1.196
17 235.671 || 0.001967 0.045 1.917 0.452
18 246.074 || 0.003723 0.086 3.629 0.856
19 276.920 || 0.000258 0.006 0.252 0.059
20 336.844 || 0.003527 0.081 3.438 0.810
21 342.085 || 0.002186 0.050 2.131 0.502
22 361.246 || 0.003697 0.085 3.604 0.850
23 369.892 || 0.103830 2.395 101.219 23.861
24 389.753 || 0.000353 0.008 0.344 0.081
25 425.786 || 0.000739 0.017 0.721 0.170
26 436.516 || 0.007653 0.177 7.460 1.759
27 448.674 || 0.003467 0.080 3.380 0.797
28 550.930 || 0.004242 0.098 4.135 0.975
29 569.177 || 0.004738 0.109 4.619 1.089
30 627.748 || 0.020298 0.468 19.787 4.665
31 648.112 || 0.010630 0.245 10.363 2.443
32 659.784 || 0.013941 0.322 13.590 3.204
33 734.030 || 0.019995 0.461 19.492 4.595
34 751.229 || 0.024905 0.575 24.278 5.723
35 770.404 || 0.003414 0.079 3.328 0.785
36 773.609 || 0.008215 0.190 8.009 1.888
37 800.284 || 0.010595 0.244 10.329 2.435
38 811.372 || 0.007084 0.163 6.906 1.628
39 825.823 || 0.018336 0.423 17.875 4.214
40 894.358 || 0.025509 0.589 24.868 5.862
41 924.984 || 0.033091 0.763 32.259 7.605
42 928.290 || 0.016895 0.390 16.470 3.883
43 966.699 || 0.077413 1.786 75.466 17.790
44 1002.406 || 0.016594 0.383 16.176 3.813
45 1099.484 || 0.028653 0.661 27.932 6.585
46 1143.145 || 0.012295 0.284 11.985 2.825
47 1157.618 || 0.001332 0.031 1.298 0.306
48 1194.673 || 0.040158 0.926 39.148 9.229
49 1199.003 || 0.080432 1.856 78.409 18.484
50 1216.094 || 0.142426 3.286 138.843 32.731
51 1298.405 || 0.209817 4.841 204.540 48.218
52 1317.961 || 0.134175 3.096 130.801 30.835
53 1345.769 || 0.063063 1.455 61.477 14.493
54 1365.965 || 0.123885 2.858 120.769 28.470
55 1374.942 || 0.283184 6.533 276.062 65.078
56 1386.412 || 0.055957 1.291 54.550 12.859
57 1470.349 || 0.060894 1.405 59.362 13.994
58 1477.723 || 0.045299 1.045 44.159 10.410
59 1483.072 || 0.011896 0.274 11.597 2.734
60 1506.249 || 0.028412 0.655 27.697 6.529
61 1523.033 || 0.006145 0.142 5.991 1.412
62 1584.267 || 0.240412 5.547 234.366 55.249
63 1592.955 || 0.104220 2.404 101.599 23.951
64 1601.219 || 0.723054 16.681 704.869 166.164
65 1616.637 || 0.036368 0.839 35.453 8.358
66 1664.105 || 0.032675 0.754 31.853 7.509
67 3051.471 || 0.025384 0.586 24.745 5.833
68 3132.551 || 0.007225 0.167 7.043 1.660
69 3161.594 || 0.003803 0.088 3.707 0.874
70 3194.593 || 0.004988 0.115 4.863 1.146
71 3228.696 || 0.024935 0.575 24.308 5.730
72 3820.993 || 0.129500 2.988 126.243 29.760
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.4718D-33
(should be close to zero!)
From the projected analysis
The Zero-Point Energy (Kcal/mol) = 97.82205806
center of mass
--------------
x = -0.06969172 y = -0.02963081 z = 0.03337500
moments of inertia (a.u.)
------------------
4083.194174122567 -143.062985156035 589.262905216574
-143.062985156035 3681.886031544922 -533.850583743457
589.262905216574 -533.850583743457 6135.609384925303
Rotational Constants
--------------------
A= 0.016864 cm-1 ( 0.024263 K)
B= 0.015334 cm-1 ( 0.022061 K)
C= 0.009399 cm-1 ( 0.013523 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 97.746 kcal/mol ( 0.155768 au)
Thermal correction to Energy = 107.716 kcal/mol ( 0.171657 au)
Thermal correction to Enthalpy = 108.309 kcal/mol ( 0.172601 au)
Total Entropy = 129.497 cal/mol-K
- Translational = 42.524 cal/mol-K (mol. weight = 258.0236)
- Rotational = 32.847 cal/mol-K (symmetry # = 1)
- Vibrational = 54.125 cal/mol-K
Cv (constant volume heat capacity) = 57.298 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 51.339 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00
1 -0.02721 -0.05471 -0.01127 -0.00064 -0.00522 -0.00559
2 -0.02045 0.02020 -0.05461 -0.00477 0.00484 0.00751
3 -0.00339 0.01092 -0.00332 -0.01069 -0.04765 -0.03683
4 -0.03928 -0.04901 -0.00277 -0.00757 -0.00879 0.00285
5 0.00385 0.00979 -0.06792 -0.00349 0.00345 0.00530
6 0.00147 0.01091 0.00152 -0.03536 -0.06480 -0.00820
7 -0.06515 -0.03835 0.01212 -0.00264 -0.01291 0.01116
8 0.00614 0.00889 -0.06949 -0.00469 0.00510 0.00302
9 0.00932 0.00677 0.00198 -0.02140 -0.08940 0.02018
10 -0.08028 -0.03276 0.01944 0.00858 -0.01384 0.01190
11 -0.01635 0.01858 -0.05737 -0.00672 0.00753 0.00376
12 0.01269 0.00235 -0.00254 0.01912 -0.09795 0.02087
13 -0.06918 -0.03806 0.01148 0.01574 -0.01042 0.00375
14 -0.04086 0.02909 -0.04394 -0.00804 0.00896 0.00596
15 0.00811 0.00218 -0.00742 0.04473 -0.08164 -0.00691
16 -0.04322 -0.04884 -0.00364 0.01181 -0.00610 -0.00509
17 -0.04244 0.02972 -0.04292 -0.00742 0.00811 0.00720
18 0.00027 0.00643 -0.00768 0.02933 -0.05715 -0.03477
19 -0.07349 -0.03439 0.01806 -0.00773 -0.01543 0.01714
20 0.02527 0.00070 -0.08003 -0.00393 0.00433 0.00089
21 0.01280 0.00698 0.00582 -0.04179 -0.10184 0.04159
22 -0.08032 -0.03397 0.01679 0.02437 -0.01103 0.00412
23 -0.05876 0.03679 -0.03428 -0.00957 0.01077 0.00670
24 0.01051 -0.00118 -0.01102 0.07641 -0.08761 -0.00731
25 -0.00080 -0.06560 -0.02648 -0.00571 -0.00102 -0.01407
26 -0.02319 0.02129 -0.05278 -0.00348 0.00308 0.00999
27 -0.01142 0.01511 -0.00387 -0.02435 -0.02242 -0.06609
28 0.01559 -0.07463 -0.04083 0.02033 0.00678 -0.03375
29 -0.01969 0.02069 -0.05810 -0.01781 0.02237 -0.01290
30 -0.01614 0.01892 -0.00180 -0.04993 -0.00862 -0.07745
31 0.01021 -0.06757 -0.02724 -0.04089 -0.00515 -0.00127
32 -0.02308 0.02020 -0.04888 0.01335 -0.01954 0.03617
33 -0.01471 0.01615 -0.00530 -0.02114 -0.01160 -0.08098
34 -0.02469 -0.05423 -0.00943 -0.02068 -0.00830 0.00326
35 0.02887 -0.00102 -0.08131 -0.00078 0.00015 0.00516
36 -0.00160 0.01543 0.00650 -0.07859 -0.05735 -0.00675
37 -0.10550 -0.02226 0.03416 0.01218 -0.01807 0.02061
38 -0.01302 0.01720 -0.05940 -0.00743 0.00852 0.00209
39 0.02040 -0.00161 -0.00190 0.03149 -0.12219 0.04918
40 -0.03288 -0.05404 -0.01161 0.02176 -0.00233 -0.01431
41 -0.06920 0.04125 -0.02849 -0.00982 0.01097 0.00811
42 -0.00420 0.00599 -0.01294 0.05790 -0.04103 -0.06307
43 0.02463 -0.07775 -0.04472 0.01080 0.00683 -0.03280
44 -0.00039 0.01236 -0.06846 -0.01588 0.02004 -0.01325
45 -0.01785 0.02203 0.00205 -0.08185 -0.00494 -0.07402
46 0.00395 -0.07172 -0.03821 0.04679 0.00924 -0.04198
47 -0.02211 0.02247 -0.05961 -0.02999 0.03871 -0.03144
48 -0.01278 0.01734 -0.00127 -0.04644 -0.01929 -0.06449
49 0.02985 -0.08098 -0.05006 0.02364 0.01013 -0.04131
50 -0.03473 0.02713 -0.04984 -0.01851 0.02311 -0.01139
51 -0.02118 0.02008 -0.00477 -0.03930 0.00829 -0.10216
52 -0.04364 -0.04873 -0.00353 0.01269 -0.00603 -0.00535
53 -0.08588 0.04790 -0.01747 -0.00270 0.00119 0.02207
54 -0.00185 0.00236 -0.01706 0.09327 -0.04663 -0.06489
55 -0.01490 -0.06307 -0.02547 0.03919 0.00424 -0.03039
56 -0.07287 0.04338 -0.02861 -0.01911 0.02340 -0.00571
57 -0.00977 0.00919 -0.01278 0.04450 -0.02381 -0.08200
58 -0.00408 -0.05975 -0.01485 -0.06288 -0.01182 0.01554
59 -0.02457 0.02009 -0.04524 0.02531 -0.03562 0.05502
60 -0.01051 0.01300 -0.00674 -0.00136 -0.02404 -0.06991
61 0.03312 -0.07693 -0.04025 -0.04638 -0.00170 -0.00808
62 -0.02206 0.01969 -0.04915 0.01462 -0.02123 0.03796
63 -0.02150 0.02007 -0.00510 -0.03763 0.00945 -0.10409
64 -0.11428 -0.01908 0.03827 0.01947 -0.01847 0.02066
65 -0.02964 0.02435 -0.05035 -0.00857 0.00983 0.00319
66 0.02217 -0.00449 -0.00527 0.06002 -0.12627 0.04715
67 -0.00437 -0.06143 -0.01859 -0.03961 -0.00774 0.00416
68 0.02929 -0.00171 -0.07962 0.00739 -0.01082 0.01780
69 -0.00765 0.01851 0.00596 -0.08794 -0.03830 -0.02910
70 -0.03431 -0.05082 -0.00510 -0.01165 -0.00855 0.00280
71 0.04755 -0.00859 -0.09321 -0.00691 0.00864 -0.00761
72 0.00224 0.01572 0.01086 -0.10196 -0.07113 0.01715
7 8 9 10 11 12
P.Frequency 29.96 46.28 60.87 64.47 95.26 117.35
1 0.02211 -0.00800 0.01495 -0.00625 -0.00638 0.02333
2 -0.00134 -0.00540 -0.00455 0.00679 -0.00682 -0.00811
3 -0.00012 0.00881 0.00762 -0.00265 0.03647 0.07123
4 0.01939 -0.00696 0.01567 -0.00448 -0.00357 0.01265
5 0.00643 -0.00996 -0.00095 0.00187 -0.01452 -0.00614
6 0.01314 0.00641 0.01474 -0.00087 0.02840 0.03946
7 0.01062 -0.01081 0.00632 0.00373 0.00253 0.00222
8 0.00726 -0.00823 0.00027 0.00031 -0.01457 -0.00421
9 0.00602 -0.02438 0.01611 0.01083 0.01353 0.00783
10 -0.00228 -0.01511 0.00184 0.00549 0.00338 -0.00488
11 0.00018 -0.00312 -0.00381 0.00316 -0.00709 -0.00689
12 -0.02145 -0.04979 0.00956 0.01317 -0.00249 -0.00433
13 -0.00047 -0.00844 0.00142 -0.00108 -0.00067 0.00647
14 -0.00781 -0.00066 -0.00786 0.00776 0.00156 -0.01122
15 -0.02921 -0.01778 -0.00056 0.00122 -0.00179 0.03186
16 0.01027 -0.00325 0.01030 -0.00187 -0.00703 0.01707
17 -0.00804 -0.00156 -0.00759 0.00820 0.00094 -0.01257
18 -0.01621 0.01234 -0.00168 -0.00263 0.01713 0.05979
19 0.01100 -0.01122 0.00494 0.00586 0.00207 -0.00786
20 0.01104 -0.01046 0.00253 -0.00027 -0.01791 -0.00036
21 0.01685 -0.03050 0.01747 0.01709 0.00432 -0.02828
22 -0.00789 -0.00698 -0.00340 0.00018 -0.00230 0.00026
23 -0.01294 0.00158 -0.01102 0.01207 0.00871 -0.01102
24 -0.04365 -0.01753 -0.00936 -0.00217 -0.02286 0.01095
25 0.04479 -0.02676 -0.00118 -0.01654 -0.01210 0.01902
26 -0.00262 -0.00248 -0.00233 0.00701 -0.00755 -0.00450
27 -0.00879 -0.01631 -0.00189 0.00691 0.03116 0.04693
28 0.07121 -0.02029 0.00762 0.02166 0.09394 -0.02313
29 -0.01509 -0.03119 -0.02176 0.01542 -0.01780 -0.03718
30 -0.03259 -0.04446 -0.02302 -0.00307 -0.02825 0.03616
31 -0.05981 0.01023 -0.04187 0.00170 0.01217 0.01859
32 0.00883 0.03129 0.01782 0.00045 0.01800 0.04047
33 0.01911 -0.04542 0.00151 -0.00009 0.01012 0.02944
34 0.02640 -0.00014 0.02416 -0.01708 -0.01503 -0.00801
35 0.01104 -0.01765 0.01070 -0.00773 -0.02204 -0.00344
36 0.03045 0.04445 0.01238 -0.01195 0.00756 -0.02202
37 -0.01767 -0.02403 -0.00329 0.01415 0.00725 -0.02945
38 0.00248 -0.00122 -0.00312 0.00199 -0.00700 -0.00247
39 -0.03824 -0.09881 0.01010 0.02682 -0.02742 -0.07732
40 0.01217 0.01138 0.01109 0.00542 -0.02272 0.00005
41 -0.01551 -0.00108 -0.01820 -0.00176 0.01492 -0.02129
42 -0.01939 0.05714 -0.01618 -0.00100 -0.00872 -0.00685
43 0.03328 -0.02800 -0.01878 0.04113 0.10671 -0.01930
44 -0.05559 -0.02988 -0.04995 0.05596 0.04734 -0.03799
45 -0.08569 -0.06796 -0.05888 -0.00593 -0.08637 0.04766
46 0.15117 -0.00770 0.05921 -0.00581 0.09945 -0.03995
47 -0.01419 -0.05351 -0.02880 0.01202 -0.04198 -0.06376
48 -0.04547 -0.03234 -0.02639 0.00322 -0.01325 0.05583
49 0.05187 -0.02339 -0.01067 0.05290 0.14600 -0.03672
50 0.01601 -0.02957 0.00254 -0.01778 -0.06888 -0.03316
51 0.01967 -0.05302 0.00288 -0.01428 -0.02441 -0.00466
52 0.00910 -0.00415 0.00906 -0.00238 -0.00577 0.01957
53 -0.00728 -0.02078 -0.06837 -0.09155 0.03732 -0.01593
54 0.00214 0.06717 -0.08776 -0.11885 -0.02113 -0.05215
55 0.01734 0.03988 0.01566 0.02224 -0.05366 -0.03918
56 -0.03107 0.01935 0.02450 0.08218 0.00648 -0.03995
57 -0.04094 0.08526 0.04373 0.11627 -0.02107 -0.03208
58 -0.11279 0.03697 -0.02819 -0.01714 -0.09118 0.08670
59 0.01635 0.05516 0.03486 -0.00574 0.03137 0.08153
60 0.04629 -0.03296 0.01121 0.00357 0.06299 0.04114
61 -0.08374 0.01049 -0.08758 0.03208 0.12992 -0.04652
62 0.00818 0.03448 0.01761 0.00169 0.02707 0.04203
63 0.01304 -0.07721 -0.00598 -0.00284 -0.05531 0.00082
64 -0.02719 -0.02664 -0.00766 0.01644 0.00707 -0.03470
65 -0.00348 0.00154 -0.00565 0.00568 0.00030 -0.00590
66 -0.06075 -0.11387 -0.00079 0.02767 -0.04258 -0.08930
67 0.03530 0.01334 0.03467 -0.03576 -0.03207 -0.04058
68 0.04837 -0.02409 -0.04873 0.03393 -0.03615 0.02723
69 -0.03703 0.05207 0.11273 -0.08038 0.03523 -0.06729
70 0.02029 -0.00665 0.02142 -0.00989 -0.00580 0.00691
71 -0.02102 -0.01904 0.07665 -0.05763 -0.01371 -0.02795
72 0.10888 0.07110 -0.09273 0.04718 -0.04402 -0.03577
13 14 15 16 17 18
P.Frequency 150.48 162.69 177.80 204.19 222.86 243.80
1 0.01163 -0.00762 -0.00289 0.00600 0.00631 0.04191
2 0.00739 0.03453 0.00563 -0.01970 0.00743 -0.00118
3 -0.00005 -0.01815 -0.00777 0.01225 0.01036 -0.02010
4 0.01068 -0.00834 -0.02546 -0.01303 -0.00176 0.03111
5 0.00489 0.01751 0.01096 -0.01778 0.01222 0.02621
6 -0.00927 -0.02554 -0.08462 -0.05290 -0.00374 -0.01536
7 0.00648 0.00007 -0.03622 -0.02999 -0.00522 0.00638
8 0.00588 0.01681 0.01462 -0.01368 0.01339 0.03915
9 -0.01569 -0.02232 -0.13490 -0.09737 -0.01981 -0.00474
10 0.00919 -0.00045 -0.00002 -0.01724 -0.00540 -0.02577
11 0.00614 0.01672 0.00967 -0.02051 0.00773 0.00812
12 -0.00443 -0.01042 -0.00122 -0.04802 -0.00497 0.00295
13 0.01418 -0.01334 0.03790 -0.02829 -0.00489 0.00072
14 0.00497 0.02417 -0.00103 -0.01686 0.00342 -0.03197
15 0.01962 -0.02697 0.12955 -0.09149 -0.01534 -0.00876
16 0.01763 -0.01087 0.02376 -0.01618 -0.00294 0.03156
17 0.00516 0.02397 -0.00103 -0.01564 0.00586 -0.02373
18 0.01342 -0.02393 0.07538 -0.04664 -0.01064 -0.01596
19 0.00512 0.00254 -0.05732 -0.03425 -0.00757 0.00273
20 0.00448 0.01912 0.02279 -0.00761 0.01015 0.05431
21 -0.02428 -0.01108 -0.21336 -0.10442 -0.03364 0.00432
22 0.01684 -0.01067 0.06277 -0.03038 -0.00473 -0.01359
23 0.00445 0.02874 -0.00384 -0.01632 0.00014 -0.05550
24 0.03148 -0.02553 0.21993 -0.10221 -0.01381 -0.00642
25 0.00536 -0.00507 -0.00123 0.02681 0.03241 0.04909
26 0.01152 0.03788 0.00538 -0.02233 0.00636 -0.00201
27 -0.00872 0.00878 -0.00452 0.04017 -0.00123 -0.02229
28 -0.15586 0.04390 0.02650 -0.00724 -0.02555 -0.01187
29 0.00568 0.07325 0.01049 -0.04060 -0.03257 -0.00178
30 0.05757 0.01153 -0.01177 0.04015 0.00249 0.00393
31 -0.01081 0.00227 -0.00209 0.01253 0.01850 0.00663
32 0.01137 0.03563 -0.00040 0.01977 0.01268 -0.00425
33 0.00189 0.01525 -0.00304 0.03069 0.00270 -0.00728
34 0.01437 -0.03414 -0.01116 0.01110 -0.01404 0.01326
35 0.00661 -0.03658 -0.00403 -0.00447 -0.00668 -0.01987
36 -0.00320 0.00734 -0.00665 -0.01952 -0.00015 -0.00299
37 0.00701 0.01860 0.00125 0.01906 -0.01167 -0.14896
38 0.00673 0.01492 0.00935 -0.02856 0.00717 0.02344
39 -0.02100 0.03248 0.00016 0.09495 0.03092 0.04406
40 0.02827 0.01906 0.00643 -0.01509 0.00102 0.02969
41 -0.02323 -0.03568 -0.00440 0.00749 0.00408 0.01506
42 -0.00503 -0.01871 0.01219 -0.00642 -0.00943 -0.00486
43 -0.13009 0.09929 0.01282 0.01854 -0.29143 0.03484
44 -0.02507 0.16780 0.00229 -0.01354 -0.42166 0.03734
45 0.18176 0.03595 -0.03982 0.07614 -0.20832 0.08492
46 -0.25919 -0.04714 0.06413 -0.06632 0.47176 -0.12097
47 0.00346 0.07551 0.01912 -0.06541 0.05377 -0.01501
48 0.07482 0.02415 -0.02307 0.06520 -0.12944 0.02942
49 -0.20328 0.10942 0.02770 -0.00298 -0.26061 -0.00187
50 0.03043 0.00052 0.01721 -0.05976 0.27555 -0.03253
51 -0.03668 -0.02898 0.02247 -0.02353 0.35517 -0.08455
52 0.01788 -0.01596 0.03658 -0.01890 -0.00918 0.05785
53 -0.04695 -0.07313 0.00624 0.01580 -0.01083 0.06151
54 -0.01088 0.01702 -0.05360 0.01535 -0.00167 -0.00799
55 0.04607 0.07808 -0.04871 -0.00918 0.02180 -0.00928
56 -0.03651 -0.06366 -0.01982 0.02612 0.00419 0.03595
57 -0.02192 -0.05838 -0.00922 0.01993 -0.00735 0.02367
58 -0.10944 0.02261 -0.00279 0.02040 0.00690 -0.01495
59 0.00826 0.04001 -0.00496 0.06874 0.00662 -0.00264
60 0.03485 0.00879 -0.00682 0.07075 0.00292 0.00178
61 0.07528 -0.01554 -0.00502 -0.00555 0.03871 -0.00724
62 0.01591 0.03563 -0.00101 0.02594 0.01121 -0.00451
63 -0.02919 0.01891 0.00490 -0.02699 0.01202 -0.00909
64 0.01125 0.02484 0.02796 0.03395 -0.02100 -0.19944
65 0.00738 0.02010 0.00480 -0.03121 -0.00392 -0.07170
66 -0.00694 0.04452 0.10545 0.15324 0.01842 0.05338
67 0.01882 -0.06839 0.03036 0.05825 -0.04123 -0.04175
68 0.00472 -0.05750 -0.03097 -0.00925 -0.00860 -0.03193
69 -0.00037 0.05106 0.03007 -0.02315 0.00907 0.02964
70 0.01164 -0.01751 -0.03099 -0.01039 -0.00176 0.04120
71 0.01068 -0.07228 0.00325 0.02164 -0.03185 -0.07802
72 0.00194 0.00347 0.05829 0.01888 -0.00685 -0.01088
19 20 21 22 23 24
P.Frequency 276.92 336.18 342.51 360.97 369.22 389.90
1 -0.00687 -0.01919 -0.00981 0.02294 0.00155 -0.00134
2 0.01658 -0.03572 -0.00459 -0.00523 0.00295 0.02327
3 -0.04051 -0.04145 0.02908 0.01793 0.00399 0.00224
4 0.02302 -0.03606 0.00578 0.01337 0.00116 -0.02480
5 -0.02073 -0.02234 -0.03269 0.01366 0.00055 -0.00834
6 -0.01573 -0.01312 0.01075 0.01555 -0.00111 -0.03997
7 0.02024 -0.00673 -0.01852 0.00220 -0.00193 0.01772
8 -0.02616 -0.02919 -0.02176 0.00302 0.00278 -0.02027
9 0.02630 0.04690 -0.00519 -0.02419 -0.02633 0.06779
10 -0.00132 0.00477 -0.01906 -0.01301 0.00121 0.00105
11 -0.04629 -0.02034 -0.00746 -0.01566 0.00099 -0.02774
12 0.01523 0.02759 -0.00817 -0.05870 -0.01396 0.01912
13 -0.00759 0.01490 -0.01752 -0.01759 0.00636 -0.02072
14 -0.02938 -0.02412 0.01050 -0.02374 -0.00017 -0.00554
15 0.02324 0.01908 -0.01793 -0.09460 0.01025 -0.03751
16 -0.02227 0.01607 0.01766 0.03061 -0.00138 0.00100
17 -0.02165 -0.01768 0.01849 -0.03647 0.00060 -0.00097
18 -0.00530 -0.02521 0.01410 0.03715 -0.00107 0.02476
19 0.01459 0.00372 -0.02134 0.00639 -0.01144 0.02732
20 -0.00354 -0.04512 -0.01735 0.00625 0.00474 -0.01684
21 0.04814 0.06564 -0.01088 0.00288 -0.06253 0.12464
22 0.00631 0.00916 -0.02710 -0.03372 0.02422 -0.03370
23 -0.01340 -0.04030 0.00511 -0.02863 0.00221 0.00415
24 0.03378 0.02984 -0.04092 -0.14321 0.06560 -0.10510
25 -0.00275 -0.00117 -0.17815 -0.02123 -0.00284 0.06071
26 0.03594 -0.04183 0.01318 0.01194 0.00445 0.04399
27 -0.02086 0.00183 0.06538 -0.00972 0.00147 -0.03022
28 0.01116 0.02474 -0.00969 -0.00470 -0.00375 -0.01827
29 0.13375 0.04917 0.00722 0.05173 -0.00585 -0.01458
30 0.05214 0.07606 -0.01998 0.01012 -0.00846 -0.05981
31 -0.00215 0.00016 -0.03798 -0.01031 0.00003 0.01578
32 0.03094 -0.02755 0.01234 0.00710 0.00414 0.04808
33 -0.01012 -0.00627 0.01231 -0.02202 0.00265 0.01563
34 0.04680 -0.05687 0.03088 -0.01402 -0.00022 -0.04909
35 -0.03067 0.00875 -0.01490 0.03936 -0.00226 -0.03423
36 -0.01963 0.00051 -0.00652 0.02539 -0.00329 -0.03425
37 -0.02671 -0.01305 -0.05775 0.05371 0.01597 -0.01343
38 -0.04426 -0.02053 -0.00495 -0.02820 -0.00037 -0.02971
39 -0.01580 -0.01518 0.02636 0.02791 0.07470 -0.01001
40 -0.04031 0.05220 0.04851 0.03199 -0.00142 0.02402
41 -0.02200 0.01747 0.00795 -0.05098 -0.00241 -0.00401
42 0.01177 -0.02362 -0.00663 0.04136 0.00297 0.01334
43 -0.01986 0.01385 -0.03396 -0.00937 0.00313 -0.02460
44 0.06748 0.01495 0.04903 0.03952 0.00845 -0.02690
45 0.05696 0.09303 -0.15462 0.01436 -0.00774 -0.05663
46 0.08594 0.06483 0.08958 0.01262 -0.02196 -0.03955
47 0.24352 0.14942 -0.00389 0.09497 -0.02010 -0.07340
48 -0.02894 0.00692 -0.02833 -0.01957 0.00343 -0.02020
49 -0.00586 0.02425 0.04385 0.00050 0.00208 -0.05149
50 0.18339 0.07562 -0.02370 0.06173 -0.01615 -0.00182
51 0.19674 0.19526 0.06488 0.06572 -0.03145 -0.14520
52 -0.03403 0.06341 0.05724 0.09373 -0.00061 0.04996
53 -0.00789 0.03954 0.01864 0.01502 -0.00185 0.01928
54 0.01612 -0.01736 -0.01463 -0.01251 0.00030 -0.01680
55 -0.06555 0.06497 0.05156 -0.07903 -0.00495 -0.00428
56 -0.00755 0.02362 -0.00867 -0.05691 -0.00344 -0.00810
57 0.03266 -0.01458 -0.03367 0.03913 0.00092 0.01038
58 -0.00779 0.01328 0.00829 -0.01514 -0.00056 -0.00844
59 0.03642 0.02968 -0.00605 -0.01179 -0.00136 0.00675
60 -0.00759 0.03955 -0.01928 -0.03715 -0.00247 -0.01754
61 0.00197 -0.02155 0.02329 -0.00118 0.00345 0.02630
62 0.03316 -0.02084 0.01432 0.00679 0.00363 0.04148
63 -0.00850 -0.07938 0.02569 -0.00485 0.01109 0.09619
64 -0.04045 -0.03849 -0.07366 0.07181 -0.23171 -0.01439
65 -0.05548 -0.02290 -0.04606 0.00955 0.04298 -0.03454
66 -0.04418 -0.10228 0.05095 0.01707 -0.90173 -0.00479
67 0.07431 -0.02225 0.05443 -0.07083 0.00602 0.04512
68 -0.03050 0.00139 -0.00471 0.04812 -0.00362 -0.05850
69 -0.02881 0.00243 -0.03412 0.02752 -0.00285 -0.02091
70 0.04156 -0.08358 0.02247 0.00220 -0.00299 -0.09760
71 -0.02301 0.05184 0.00020 0.01845 0.00080 0.03172
72 -0.01216 0.02307 -0.00136 0.00582 0.00139 0.02038
25 26 27 28 29 30
P.Frequency 425.41 437.24 448.53 551.26 568.89 627.75
1 0.00873 0.00415 0.01091 0.00917 -0.07345 0.01034
2 -0.00238 0.00248 -0.00751 0.01522 0.02091 0.01003
3 0.00055 -0.08181 0.09168 0.02976 -0.07796 0.01154
4 0.02120 0.01000 0.00614 -0.01111 -0.02390 0.01988
5 -0.02144 0.02609 -0.02488 0.03271 -0.02277 -0.00033
6 0.04848 -0.07500 0.07411 -0.12283 0.02251 0.03370
7 -0.00599 0.10017 0.07055 0.02450 0.00953 -0.00654
8 -0.03599 0.01797 -0.01102 -0.00247 -0.03572 0.00878
9 -0.06553 0.01069 -0.04946 0.02390 0.01086 -0.04820
10 -0.00295 0.08976 0.08008 0.00092 -0.01345 0.03339
11 -0.08460 -0.00476 -0.00339 -0.06050 -0.01135 -0.01075
12 -0.00256 0.00148 -0.04692 0.02388 -0.12428 0.12779
13 0.01129 0.09322 0.07676 -0.02409 0.00492 -0.01482
14 -0.05381 -0.03333 0.00169 0.00503 0.03748 0.00377
15 0.06147 -0.01388 -0.04196 -0.02406 0.00609 -0.03941
16 -0.01697 0.01133 0.00919 0.01453 -0.02229 0.01207
17 -0.02852 -0.02335 0.01793 0.02095 0.04002 0.00351
18 -0.05576 -0.05580 0.05956 0.11411 0.05890 0.02989
19 -0.03577 0.13393 0.08170 0.02724 0.06801 -0.07757
20 -0.00934 -0.02731 -0.06807 0.02649 -0.07970 0.04177
21 -0.13384 0.06717 -0.11513 0.10037 0.17790 -0.29188
22 0.04232 0.12236 0.09591 -0.04608 0.07629 -0.08819
23 -0.04089 -0.00162 0.05578 0.03878 0.08091 0.00821
24 0.13176 0.01768 -0.09073 -0.17379 0.15015 -0.29305
25 0.00789 -0.07541 0.02285 0.00108 0.02041 -0.01425
26 0.02674 0.00000 0.00024 0.00478 0.00240 0.01129
27 -0.01422 0.03300 -0.00994 0.01945 -0.04810 -0.04845
28 -0.00884 -0.01592 0.01320 0.00870 -0.01681 -0.03893
29 0.01448 -0.02846 0.03018 -0.01322 0.02187 0.06933
30 -0.03247 -0.01987 0.02275 0.01916 -0.05756 -0.09513
31 0.00422 -0.01089 -0.00117 -0.00189 0.01158 0.00873
32 0.03795 0.00067 0.00092 -0.00578 -0.03145 -0.04718
33 0.00736 0.03208 -0.03153 -0.00591 0.02476 0.01722
34 -0.00314 -0.01454 -0.03045 0.01803 0.01202 -0.00005
35 0.02396 0.03703 -0.02819 0.05854 -0.01079 -0.00094
36 0.04468 -0.01310 0.02258 -0.05092 0.04642 -0.00329
37 -0.00547 -0.03805 -0.06498 -0.00914 -0.01922 -0.00458
38 -0.10579 0.01319 0.01337 -0.08939 -0.02365 -0.00541
39 -0.00826 -0.00736 0.03579 -0.00477 0.03140 -0.01695
40 -0.00093 -0.01988 -0.02171 -0.01516 0.00524 -0.00157
41 0.01015 -0.03278 0.03001 0.06008 0.03755 -0.00252
42 -0.04737 -0.00192 0.01622 0.03035 0.05959 -0.00465
43 0.00692 -0.03068 0.02899 0.01228 -0.02660 -0.04506
44 0.03559 -0.01157 0.03429 -0.00662 -0.00206 0.05345
45 -0.01742 -0.08791 0.06148 0.01953 -0.05160 -0.09304
46 -0.04749 0.02182 -0.00960 0.00636 -0.01359 -0.02226
47 -0.00930 -0.07010 0.07134 -0.02268 0.00332 0.06223
48 -0.01157 0.00007 0.00117 0.02608 -0.04867 -0.09528
49 0.00059 -0.00554 0.02460 0.01180 -0.03477 -0.03784
50 -0.00556 -0.03874 0.02364 -0.01875 0.03461 0.07228
51 -0.08234 -0.02602 0.04819 0.00904 -0.07623 -0.07620
52 -0.01566 -0.02197 -0.04961 -0.04492 0.01391 -0.00245
53 0.02346 -0.02500 -0.02691 -0.00759 -0.00434 -0.00096
54 0.00713 0.02125 -0.00187 -0.01626 -0.03069 0.00477
55 0.05153 -0.04920 0.01189 0.03607 0.00811 -0.00174
56 0.04180 -0.02007 0.00391 0.01859 -0.01861 0.00275
57 -0.00801 0.01688 -0.02186 -0.03855 -0.01509 0.00270
58 -0.00741 0.01989 -0.01846 -0.00344 0.02590 0.02717
59 0.00963 0.02207 -0.02496 -0.01909 0.02723 0.02218
60 -0.01975 0.04011 -0.04709 -0.01354 0.07583 0.08797
61 0.01811 0.01749 -0.01240 -0.00920 0.00278 -0.00056
62 0.03477 0.00305 0.00029 -0.00385 -0.03962 -0.06264
63 0.06490 0.01891 -0.01996 -0.02635 0.00302 -0.00931
64 0.01003 -0.08605 -0.12841 -0.01848 -0.03765 -0.00938
65 -0.10177 -0.08376 -0.12219 -0.07974 -0.06659 -0.00325
66 0.03570 0.01502 0.07964 -0.06336 0.04942 -0.03901
67 -0.06346 -0.03432 0.01014 -0.02689 -0.00240 -0.00163
68 0.05261 0.02210 -0.00828 0.01871 0.02551 -0.00321
69 0.01577 0.01916 -0.02235 0.04130 -0.00543 0.00010
70 0.01193 -0.01758 -0.05595 0.03918 0.02744 -0.00384
71 0.02454 0.02757 0.03806 -0.01471 -0.00050 0.00367
72 -0.00416 0.02383 -0.00170 0.02154 -0.02294 0.00585
31 32 33 34 35 36
P.Frequency 647.69 659.18 734.25 750.97 770.28 773.56
1 -0.00833 0.08961 -0.05701 0.02933 -0.00790 -0.00153
2 -0.09862 -0.00146 -0.00301 -0.01328 0.01881 0.00088
3 -0.00380 0.04993 0.11329 0.10261 0.00077 0.02360
4 -0.04637 0.05886 -0.08902 -0.00189 -0.03256 -0.00405
5 -0.04791 0.03768 0.05155 -0.07098 -0.01055 -0.00776
6 -0.03350 0.01229 -0.00572 -0.04675 -0.08844 0.00021
7 -0.05878 0.01375 0.03532 -0.03159 -0.00296 -0.00153
8 -0.04588 0.05709 0.02968 -0.09842 -0.02161 -0.01467
9 0.01707 0.03827 0.00062 0.02434 -0.01396 0.00174
10 0.00178 -0.06619 0.02586 0.01632 0.00595 0.00466
11 0.04268 0.00641 0.00007 0.00479 0.00554 0.00106
12 -0.00153 -0.11021 -0.01486 -0.02411 -0.00038 -0.00786
13 0.04667 -0.00410 0.02935 -0.00502 0.00134 0.00072
14 -0.05779 -0.05556 -0.03957 0.08737 0.00199 0.01266
15 -0.02307 0.03352 -0.00461 0.02048 0.01752 0.00448
16 0.04623 0.05457 -0.10227 0.00782 0.02035 -0.00495
17 -0.06183 -0.04268 -0.04050 0.06337 -0.00855 0.00608
18 0.05487 0.03199 -0.01735 -0.06096 0.08008 0.00237
19 -0.01674 0.01533 0.07898 0.00471 0.05876 0.00579
20 -0.11989 0.11955 -0.03607 -0.16190 -0.06270 -0.03232
21 0.04305 0.17449 0.04837 0.05889 0.16911 -0.00172
22 -0.01970 -0.01450 0.09191 0.04265 -0.05950 0.00975
23 -0.12445 -0.11627 0.01792 0.11824 0.00570 0.02567
24 -0.09692 0.12873 0.07603 0.11913 -0.19060 0.00715
25 -0.00733 -0.03570 -0.00042 0.01350 0.00989 0.05713
26 -0.05559 0.01157 0.00157 0.00652 0.02839 0.00101
27 -0.05668 -0.00577 -0.00511 -0.00624 0.02103 -0.02095
28 -0.00414 -0.02589 -0.01298 -0.01048 -0.00279 0.00683
29 0.01986 0.04414 0.02728 0.03215 0.01080 0.01030
30 -0.01415 -0.04980 -0.02817 -0.03361 -0.00843 -0.00751
31 -0.00840 -0.00048 0.01759 0.04313 0.01791 -0.21338
32 0.02243 -0.02460 -0.00802 -0.00656 0.00439 -0.00878
33 -0.01702 0.00580 -0.00647 -0.01428 0.01837 0.08072
34 0.01240 -0.01374 -0.02292 0.02727 0.00546 0.00566
35 0.02523 -0.00501 0.04870 0.03546 -0.06062 0.00874
36 -0.00774 -0.04091 -0.03127 -0.06815 0.12313 -0.02145
37 0.00993 0.02807 0.00824 -0.02307 -0.00037 -0.00273
38 0.07506 -0.00869 0.00546 0.01124 0.02387 0.00346
39 0.00443 0.01339 -0.00424 0.00618 0.00296 0.00173
40 -0.01219 -0.01252 -0.03277 0.02647 -0.00798 -0.00050
41 0.02909 -0.00139 -0.04970 -0.03256 -0.07375 -0.01799
42 0.00124 -0.04926 -0.02420 -0.04679 -0.11600 -0.02434
43 0.02458 -0.02757 -0.00957 -0.00960 -0.01903 0.00494
44 0.04116 0.04779 0.02865 0.02044 -0.00286 -0.01521
45 0.03980 -0.06435 -0.02149 -0.01507 -0.03591 0.02387
46 -0.04174 -0.00180 -0.00785 -0.00857 0.01364 -0.02338
47 0.11596 0.04191 0.03283 0.03323 -0.03905 0.01011
48 -0.06842 -0.05262 -0.03283 -0.03515 0.01986 -0.00283
49 0.02919 -0.01304 -0.00367 -0.01291 -0.02171 -0.01286
50 0.00341 0.03638 0.02223 0.03695 0.02024 0.02514
51 0.04953 -0.02187 -0.01083 -0.02203 -0.04515 -0.02448
52 -0.03599 -0.04453 0.02546 0.01584 -0.00521 0.00386
53 -0.00557 -0.00151 0.06012 -0.02293 0.02127 0.00480
54 -0.00145 0.02030 -0.02607 0.03257 0.03226 0.00624
55 0.01736 0.00877 0.05461 -0.04228 0.00928 -0.00018
56 0.01957 0.03706 -0.02713 0.00926 0.02617 0.00235
57 -0.01687 -0.00889 0.03212 0.01331 0.02755 0.00959
58 -0.00510 0.01117 -0.00081 -0.00827 0.00048 0.06739
59 0.05746 0.00210 -0.00088 -0.00443 -0.03333 -0.00458
60 -0.00946 0.03821 0.01421 0.01758 0.00463 -0.02601
61 0.02694 -0.00132 -0.00776 -0.01597 -0.01363 0.06577
62 0.01619 -0.03251 -0.01464 -0.01449 0.01262 0.00201
63 0.08196 -0.01222 -0.00294 -0.00308 -0.02755 -0.03207
64 -0.00030 0.07056 0.00438 -0.06122 -0.01751 -0.01020
65 0.06721 0.06181 -0.00503 -0.06262 0.00798 -0.01087
66 -0.00911 0.02468 0.00486 0.01852 -0.02386 0.00413
67 -0.01121 0.00330 0.05411 -0.04232 -0.00700 -0.00577
68 0.01799 -0.03577 0.02084 -0.00378 0.02751 -0.00165
69 0.01609 -0.00736 0.02621 0.02283 -0.02893 0.00684
70 0.03044 -0.04309 0.01828 0.01891 0.01109 0.00546
71 -0.01099 0.01007 -0.06020 0.01987 0.01797 0.00194
72 0.00125 0.01907 -0.01705 0.03488 -0.03531 0.00826
37 38 39 40 41 42
P.Frequency 800.02 810.97 825.62 894.24 925.14 928.46
1 0.03850 -0.03675 -0.00757 0.00510 0.07242 -0.06189
2 -0.01432 0.01325 -0.01387 -0.00087 -0.00315 0.00159
3 0.05729 -0.08670 -0.01097 0.01549 -0.01597 0.02122
4 -0.00766 0.02055 -0.05759 -0.00375 0.04176 -0.05386
5 -0.01838 -0.04471 0.01914 -0.00046 -0.03494 0.02386
6 -0.06616 0.07542 0.03016 -0.01544 -0.05946 -0.03636
7 -0.03145 -0.02504 -0.03790 0.00811 0.00571 0.05099
8 -0.01792 -0.04877 -0.00402 -0.00230 -0.04523 0.02421
9 0.00562 0.01333 0.00584 0.02879 0.08527 0.10253
10 -0.00346 0.00226 -0.00044 -0.01980 -0.00430 -0.01426
11 0.00838 0.00821 0.00225 0.00394 0.00189 0.00207
12 0.03361 -0.02716 -0.00330 -0.07584 -0.02865 -0.04316
13 0.01641 0.02250 0.03922 0.04226 -0.02164 0.00768
14 -0.06154 -0.03258 -0.01318 -0.00318 0.03632 -0.03220
15 -0.02126 -0.00493 -0.00333 0.13731 -0.01431 -0.01450
16 -0.01682 -0.00159 0.05564 -0.01759 0.05187 -0.04489
17 -0.03845 -0.02959 0.00783 0.01337 0.01959 -0.02022
18 -0.07449 0.05974 -0.01602 -0.07722 -0.00428 0.02146
19 -0.01052 -0.04706 -0.01738 -0.02142 -0.14533 -0.14437
20 -0.02287 -0.07998 -0.05340 0.00520 0.00701 0.10713
21 0.08732 -0.14535 -0.00133 -0.08374 -0.45336 -0.58454
22 0.03192 -0.00892 0.00431 -0.20807 0.02199 0.04716
23 -0.11753 -0.03782 -0.05333 -0.00026 0.02933 -0.02221
24 0.14962 -0.09816 -0.03930 -0.69650 0.15339 0.08732
25 0.01857 0.01373 0.01035 0.00200 -0.00263 0.00261
26 0.04150 0.04446 0.01994 -0.00012 0.00746 -0.00615
27 0.03731 0.03595 0.01867 0.00055 0.00737 -0.00552
28 -0.01922 -0.00173 -0.00606 -0.00122 -0.00017 -0.00068
29 0.05237 0.01205 0.01896 0.00113 0.00288 -0.00113
30 -0.04657 -0.00558 -0.01608 -0.00140 0.00192 -0.00317
31 0.00441 0.03943 0.00644 -0.00304 -0.00788 0.00588
32 0.01098 0.02488 0.00937 -0.00145 -0.00528 0.00337
33 0.04714 0.05626 0.02982 -0.00276 -0.00798 0.00602
34 0.01918 0.01390 -0.06834 -0.00131 -0.05782 0.04138
35 -0.03866 0.04397 0.05105 0.00027 0.02282 -0.03302
36 0.05335 -0.09516 0.01119 0.00338 0.04848 0.01052
37 0.00597 0.00369 -0.00255 0.00320 -0.00395 0.00573
38 0.03291 0.03806 -0.03222 -0.00154 0.00508 -0.00164
39 -0.00890 0.00860 0.00007 0.01515 0.00629 0.00641
40 -0.00669 -0.03185 0.06975 -0.00794 -0.05442 0.04801
41 0.06768 -0.02550 0.03489 0.01253 -0.02254 0.01361
42 0.10417 -0.02106 -0.01749 0.04209 0.01509 -0.02689
43 -0.03969 -0.03409 -0.01963 -0.00135 -0.00307 0.00429
44 0.02624 -0.01359 0.00744 0.00075 -0.00154 0.00295
45 -0.07153 -0.06015 -0.03865 -0.00085 -0.00144 0.00618
46 0.00727 0.02801 0.00379 -0.00156 0.00209 -0.00558
47 -0.02064 -0.08407 -0.02676 0.00269 -0.01417 0.01034
48 -0.00585 0.04814 0.01038 -0.00206 0.01272 -0.00962
49 -0.04165 -0.04234 -0.02601 -0.00004 -0.00489 0.00383
50 0.06325 0.03181 0.02971 0.00167 0.00396 -0.00304
51 -0.08774 -0.09097 -0.05341 0.00228 -0.01096 0.00392
52 -0.00705 -0.01145 0.01115 0.00628 -0.03168 0.02569
53 -0.00653 0.03301 -0.07444 0.00295 0.04571 -0.03883
54 -0.03566 -0.01182 0.04819 -0.01420 -0.03031 0.02984
55 0.00797 0.03253 -0.06460 0.00180 0.03159 -0.02672
56 -0.02223 -0.00807 0.05065 -0.02048 -0.03968 0.04034
57 -0.02419 0.01530 -0.03515 0.00179 0.02669 -0.02321
58 0.01070 -0.00010 0.00489 0.00055 -0.00006 0.00011
59 -0.06407 -0.07553 -0.03920 0.00317 0.00795 -0.00558
60 0.01183 0.00582 0.00558 0.00018 -0.00154 0.00145
61 -0.01434 -0.02522 -0.00860 0.00105 0.00320 -0.00241
62 0.02912 0.05510 0.02648 -0.00398 -0.00877 0.00650
63 -0.05019 -0.04922 -0.02546 0.00084 0.00198 -0.00131
64 0.01335 -0.00979 0.00257 -0.00140 -0.01515 0.02528
65 0.04808 0.01226 -0.02272 -0.00297 -0.02432 0.02523
66 -0.00825 0.01664 -0.00153 0.00082 0.02492 0.02271
67 -0.02302 -0.01524 0.07892 0.00070 0.04189 -0.03090
68 0.00225 -0.02021 0.04687 0.00184 0.05252 -0.02462
69 -0.01895 0.02067 0.02988 0.00014 0.02080 -0.02021
70 0.00897 0.00701 -0.02079 0.00034 -0.03370 0.03490
71 0.02609 0.00319 -0.08436 -0.00097 -0.04798 0.03703
72 -0.00579 0.03435 -0.04198 -0.00139 -0.03510 0.01476
43 44 45 46 47 48
P.Frequency 966.31 1002.30 1098.55 1143.30 1156.03 1195.08
1 0.00538 0.00229 0.01158 0.01749 0.02390 0.01613
2 -0.05667 -0.00035 0.10935 0.05053 0.09091 0.02968
3 0.00239 -0.00033 0.02258 0.01565 0.00827 -0.04050
4 0.00207 -0.05065 0.09143 -0.04909 -0.03650 -0.00914
5 0.01678 0.04683 -0.03881 0.03704 0.04119 0.02281
6 -0.00340 0.01652 -0.03090 0.01330 0.01148 0.01112
7 0.03420 -0.13192 -0.07019 0.00106 -0.01466 -0.02093
8 0.04166 0.03939 -0.03123 -0.02066 -0.02767 -0.00913
9 -0.00653 0.04182 0.01258 0.00112 0.00492 0.00712
10 -0.00096 0.00238 0.00042 0.00608 0.00434 0.01014
11 0.00589 0.03969 -0.02635 0.01737 0.01501 -0.00168
12 0.00056 0.00217 -0.00031 -0.00033 -0.00024 -0.00429
13 -0.02708 0.13922 0.06331 -0.01351 -0.00333 -0.00508
14 0.05786 0.02181 -0.04403 -0.01966 -0.03516 -0.00841
15 0.01032 -0.04082 -0.01698 -0.00164 -0.00388 0.00214
16 0.02064 0.05989 -0.09285 0.04702 0.02695 -0.01144
17 0.02258 0.03718 -0.01342 0.02021 0.02183 -0.00456
18 -0.00847 -0.01567 0.02068 -0.01710 -0.00885 0.00992
19 0.02268 -0.18302 -0.17203 0.11033 0.11378 0.02220
20 0.07331 0.12782 0.21028 -0.28972 -0.34397 -0.12170
21 0.00127 0.03061 0.08721 -0.07541 -0.07864 -0.02890
22 -0.01450 0.19709 0.16346 -0.14125 -0.11992 0.00602
23 0.08185 0.09482 0.11960 -0.23874 -0.23799 0.01405
24 0.00808 -0.03087 -0.06094 0.05757 0.04479 -0.00558
25 -0.02095 0.00066 -0.02438 0.00425 -0.05274 0.07086
26 -0.10577 0.00567 0.01326 0.03863 0.03215 -0.00616
27 -0.06569 0.00441 -0.07321 -0.09062 -0.02117 0.13913
28 -0.02267 0.00165 -0.00535 -0.05726 0.07228 -0.07960
29 -0.02033 0.00269 -0.06584 -0.03566 -0.05980 -0.02281
30 -0.04140 0.00237 0.02163 0.07622 -0.03085 -0.09253
31 0.02997 -0.00081 0.00539 0.00533 0.00080 -0.00816
32 0.04375 -0.00142 0.00812 0.01014 0.00231 -0.01225
33 0.08185 -0.00430 0.02396 0.02298 0.00288 -0.02196
34 -0.00017 0.02642 -0.01369 0.00737 0.00715 0.00218
35 -0.00456 -0.02429 0.00721 -0.00860 -0.00792 -0.00344
36 0.00769 0.00425 0.00560 -0.00321 -0.00232 -0.00196
37 -0.00496 -0.00998 0.00544 0.00121 0.00226 0.00655
38 -0.02806 -0.08659 0.03362 -0.01135 -0.00720 0.00437
39 -0.00019 -0.00187 -0.00004 -0.00098 -0.00094 -0.00115
40 -0.01394 -0.03085 0.01216 -0.00694 -0.00479 0.00087
41 -0.00800 -0.02505 0.00534 -0.00241 -0.00274 -0.00223
42 -0.00051 -0.00720 -0.00366 0.00612 0.00480 0.00043
43 0.05854 -0.00427 0.06246 -0.02691 0.11099 0.10667
44 0.06553 -0.00637 0.05393 0.27696 -0.26030 0.23040
45 0.07764 -0.00262 0.05021 -0.30047 0.39749 0.06309
46 -0.07781 0.00133 -0.00447 0.22828 -0.24960 -0.00634
47 0.25553 -0.01717 0.12228 -0.04213 0.17092 0.23269
48 -0.20645 0.01464 -0.09419 0.03326 -0.12060 -0.25658
49 0.06556 -0.00575 0.09182 0.23545 -0.15163 0.14650
50 -0.04755 0.00515 -0.11940 -0.30322 0.17803 -0.13770
51 0.19066 -0.01733 0.18074 0.12471 0.06303 0.35142
52 -0.00495 -0.01739 0.02178 -0.00976 -0.00592 0.00117
53 0.01076 0.02313 -0.01720 0.00690 0.00455 -0.00070
54 -0.00639 -0.01162 0.01119 -0.00545 -0.00360 0.00102
55 0.00449 0.01038 -0.00678 0.00099 0.00140 0.00029
56 -0.01433 -0.03209 0.01957 -0.00806 -0.00520 0.00481
57 0.01234 0.02645 -0.01347 0.00556 0.00220 -0.00329
58 0.01049 -0.00088 0.00502 0.00269 0.00672 -0.00988
59 -0.07607 0.00351 -0.01036 -0.00528 -0.00746 0.02111
60 0.02423 -0.00163 0.01448 0.01111 0.01641 -0.02761
61 -0.01142 0.00025 -0.00197 -0.00142 -0.00116 0.00279
62 0.09684 -0.00547 -0.00386 -0.01353 -0.00523 -0.02052
63 -0.01384 0.00023 -0.00664 -0.00904 -0.00302 0.00218
64 0.00596 0.01195 -0.01809 -0.00895 -0.00899 -0.03677
65 -0.00970 -0.05102 -0.00743 -0.02954 -0.02810 -0.07335
66 -0.00265 -0.00670 0.00473 0.00136 0.00221 0.00558
67 0.00122 -0.01371 0.00983 -0.00376 -0.00148 -0.00059
68 -0.00234 -0.03182 0.02378 -0.00705 -0.00721 -0.00320
69 -0.00461 -0.02097 0.01304 -0.00416 -0.00477 -0.00132
70 -0.00290 0.01709 -0.02187 0.01243 0.00608 0.00205
71 0.00124 0.01868 -0.01639 0.00788 0.00500 0.00170
72 -0.00138 0.00811 -0.00968 0.00420 0.00249 0.00109
49 50 51 52 53 54
P.Frequency 1201.86 1215.94 1297.85 1317.69 1345.68 1365.54
1 -0.03069 0.11299 0.00139 -0.00436 -0.11706 0.02538
2 0.00091 -0.02549 0.03062 -0.01964 0.02350 0.08252
3 0.00899 -0.03308 0.00057 -0.00272 0.03816 -0.00380
4 -0.03114 -0.03625 0.06907 0.06863 0.08898 -0.02144
5 -0.03310 0.06674 -0.00809 -0.02670 0.10670 0.03890
6 0.00467 0.01706 -0.02000 -0.02018 -0.01319 0.00903
7 -0.01212 -0.06700 -0.02743 -0.01999 0.00958 -0.01704
8 0.02233 0.02187 0.02127 0.02513 -0.06975 -0.01573
9 0.00293 0.02093 0.00926 0.00699 -0.00605 0.00478
10 0.06522 0.05090 0.02198 0.02394 -0.09502 -0.00377
11 -0.03334 -0.02460 0.09453 0.11054 -0.01995 -0.08525
12 -0.01968 -0.01842 -0.00084 -0.00072 0.02368 -0.00283
13 -0.02407 -0.05839 0.01595 0.01527 0.04136 0.01675
14 -0.01806 0.00732 0.00944 0.01685 0.06164 -0.04647
15 0.00292 0.01961 -0.00499 -0.00394 -0.00893 -0.00718
16 0.02737 -0.05775 -0.06870 -0.07711 0.06583 -0.00133
17 0.05851 -0.05591 0.00324 -0.00780 -0.08219 0.08113
18 -0.00632 0.01759 0.02008 0.02272 -0.02377 0.00297
19 -0.18282 0.02872 0.05732 0.04914 0.01669 -0.00271
20 0.42495 -0.23188 -0.17147 -0.12574 -0.09766 -0.06792
21 0.09322 -0.04945 -0.02819 -0.01803 -0.02355 -0.01663
22 -0.24311 0.12928 -0.13909 -0.13349 0.01046 0.01359
23 -0.37739 0.33993 -0.23171 -0.20949 0.00914 -0.07523
24 0.07740 -0.05053 0.03187 0.02664 0.00143 0.00350
25 0.00509 -0.02268 -0.00008 0.00819 0.00596 0.00606
26 0.00131 -0.01080 -0.09464 0.00943 -0.02597 -0.12521
27 0.00367 -0.01966 0.01616 0.00204 0.00315 0.01554
28 0.00069 0.00995 0.00240 -0.01019 -0.00220 -0.01253
29 -0.00204 0.01317 0.04338 0.01095 0.01337 0.06527
30 -0.00498 0.01839 -0.00232 -0.00470 -0.00392 -0.01312
31 -0.00078 -0.00260 0.03749 -0.04197 -0.00305 -0.01235
32 -0.00188 -0.00123 0.02993 -0.04424 -0.00613 -0.03103
33 -0.00353 -0.00154 0.10078 -0.11722 -0.01303 -0.04104
34 0.00206 0.00736 0.00486 -0.01226 0.00066 0.07097
35 0.00360 -0.00741 -0.00437 0.00623 0.00062 -0.04051
36 -0.00382 0.00707 0.00165 0.00590 0.00836 -0.02178
37 0.04261 0.03697 0.00162 -0.00230 0.02866 -0.00466
38 0.03789 0.02807 -0.04946 -0.05788 0.02734 0.03426
39 -0.00928 -0.00726 -0.00284 -0.00206 -0.00542 0.00257
40 -0.00360 0.00555 -0.00708 0.00742 -0.00740 0.00323
41 -0.00742 0.00755 -0.00176 -0.00612 -0.00298 -0.00301
42 -0.00297 0.00650 -0.00233 -0.00222 0.01069 -0.00594
43 0.00841 -0.03262 -0.07159 0.00502 -0.01467 -0.08604
44 -0.00539 -0.02837 -0.04281 -0.00170 -0.01619 -0.08692
45 0.02246 -0.04385 -0.09524 0.04344 -0.00097 -0.03098
46 -0.00656 0.01468 -0.00939 0.05074 0.00792 0.04028
47 0.00890 -0.05844 -0.02062 -0.09309 -0.03481 -0.15395
48 -0.01015 0.06094 0.03262 0.05508 0.02453 0.11338
49 -0.01116 -0.02119 -0.02922 0.05253 0.00977 0.07143
50 0.01049 0.02065 0.04082 -0.04091 -0.00300 -0.03479
51 0.00236 -0.07726 -0.14295 0.05525 -0.01369 -0.05495
52 -0.00237 0.00834 0.01828 0.00871 -0.00617 -0.00224
53 0.00498 -0.00688 -0.00811 -0.00247 -0.00061 0.00318
54 -0.00206 0.00313 0.00530 0.00290 -0.00156 -0.00072
55 -0.00112 0.00006 -0.00064 -0.00021 0.00414 -0.00252
56 -0.00770 0.01536 0.01082 0.00881 0.00698 -0.00794
57 0.00725 -0.01283 -0.00581 -0.00511 -0.00729 0.00721
58 0.00066 0.00312 -0.02858 0.02796 0.00170 0.00486
59 -0.00106 -0.00675 0.04444 -0.04604 -0.00421 -0.01167
60 0.00110 0.00801 -0.07549 0.07264 0.00530 0.01183
61 -0.00035 0.00108 -0.00253 0.00425 -0.00010 0.00275
62 0.00132 0.01371 -0.05190 0.08289 0.01282 0.05646
63 0.00043 0.00196 -0.01215 0.02249 0.00402 0.01670
64 -0.25827 -0.21179 -0.03697 -0.01719 -0.16061 0.05436
65 -0.50917 -0.42340 -0.12158 -0.08812 -0.30730 0.13997
66 0.03973 0.03456 0.00150 -0.00274 0.02584 -0.00490
67 -0.00171 -0.00097 0.00240 0.00096 0.00352 -0.00219
68 0.00138 -0.01456 0.01076 -0.00121 -0.00847 0.04259
69 0.00231 -0.01038 0.00436 -0.00052 -0.00649 0.02469
70 0.00711 0.00226 -0.01794 -0.00313 -0.01377 -0.05069
71 -0.00117 0.00317 -0.00590 -0.00052 -0.00034 -0.01475
72 0.00051 0.00041 -0.00386 -0.00088 -0.00191 -0.00867
55 56 57 58 59 60
P.Frequency 1374.98 1386.41 1470.54 1477.48 1482.42 1506.58
1 -0.01078 -0.00175 -0.01676 -0.05995 0.00373 0.00733
2 -0.04214 -0.02072 -0.03254 -0.03433 0.00078 -0.08636
3 -0.00178 -0.00147 -0.00040 0.01659 -0.00173 -0.00603
4 -0.01342 -0.02040 0.03764 0.04624 -0.00214 0.04106
5 -0.00065 -0.00445 0.00973 -0.08106 0.00699 0.06516
6 0.00323 0.00422 -0.00896 -0.02185 0.00136 -0.00496
7 0.01354 0.00793 -0.01786 -0.00787 -0.00015 -0.02896
8 0.00376 0.00059 0.02957 0.12048 -0.00979 -0.00272
9 -0.00229 -0.00160 0.00718 0.01067 -0.00050 0.00761
10 -0.00309 0.00579 -0.02000 -0.06967 0.00615 0.01057
11 0.04599 0.01927 -0.03970 -0.01090 0.00133 -0.07966
12 0.00294 -0.00056 0.00362 0.01917 -0.00168 -0.00688
13 -0.00425 -0.00888 0.01779 -0.00606 0.00083 0.03580
14 0.02437 0.00790 -0.02432 -0.09236 0.00606 0.03153
15 0.00341 0.00093 -0.00625 -0.00250 0.00001 -0.00921
16 -0.01105 0.03206 -0.01516 0.03593 -0.00286 -0.05262
17 -0.04749 -0.00387 0.06196 0.09343 -0.00533 0.04688
18 0.00254 -0.00848 0.00614 -0.00856 0.00106 0.01650
19 -0.00154 -0.00986 0.05420 0.17705 -0.01471 -0.00216
20 0.04626 0.04374 -0.14069 -0.28070 0.02182 -0.08725
21 -0.00279 0.00598 -0.03120 -0.06339 0.00304 -0.01619
22 -0.01092 0.00086 0.01481 0.17766 -0.01703 -0.09641
23 0.02720 0.02556 -0.04310 0.17953 -0.02109 -0.18976
24 -0.00924 0.00781 0.00343 -0.03581 0.00725 0.02892
25 -0.00364 -0.00049 0.01389 0.00568 0.01527 -0.00767
26 0.05946 0.02785 -0.00316 0.02646 0.00101 0.02181
27 -0.00538 -0.00269 0.02975 -0.01236 0.00028 -0.02015
28 0.00478 -0.00012 0.01899 -0.00130 0.05062 -0.00204
29 -0.02725 -0.00835 -0.05047 0.00866 -0.00520 -0.03154
30 0.00528 0.00161 0.06738 -0.02148 -0.00135 -0.02179
31 0.00280 -0.00190 -0.01405 0.00664 -0.00088 0.00762
32 0.01151 0.00519 0.00646 0.00275 0.00046 -0.00680
33 0.00781 -0.00457 -0.03884 0.01344 -0.00894 0.02386
34 0.13110 0.06137 0.00643 -0.00328 0.00284 0.02065
35 -0.06927 -0.03031 -0.00279 -0.00910 0.00077 0.01924
36 -0.03931 -0.01739 0.00122 -0.00657 -0.00008 0.01801
37 0.00339 -0.00263 0.00620 0.02948 -0.00223 -0.00714
38 -0.01830 -0.01018 0.01374 0.01051 -0.00132 0.02048
39 -0.00146 0.00011 -0.00110 -0.00753 0.00062 0.00280
40 0.06907 -0.15545 -0.00805 -0.01243 -0.00451 -0.01325
41 0.02964 -0.06103 -0.00093 0.01007 -0.00246 0.00949
42 -0.02063 0.05009 -0.00690 -0.01443 0.00266 -0.01426
43 0.03708 0.01499 -0.02156 0.00816 -0.14704 0.23216
44 0.03209 -0.00255 0.15813 -0.03838 -0.00043 0.38132
45 0.01981 0.03636 -0.35439 0.08181 -0.52089 0.10341
46 -0.01361 0.01531 -0.06667 -0.02832 -0.65410 0.11852
47 0.05396 0.01437 0.48426 -0.14644 -0.07525 -0.26435
48 -0.04152 -0.01455 -0.26728 0.08402 0.15777 0.12169
49 -0.01974 0.00490 -0.22315 0.07336 -0.00416 -0.25831
50 0.00711 -0.01110 0.08817 -0.02231 0.13235 0.28232
51 0.03452 0.00883 -0.40789 0.17278 0.42575 0.18934
52 -0.04519 0.10055 0.00875 0.00826 0.00200 0.01747
53 0.01748 -0.04008 -0.00234 -0.00298 -0.00041 -0.00729
54 -0.01130 0.02463 0.00288 0.00309 0.00025 0.00553
55 -0.00659 0.01860 -0.00073 -0.00174 0.00071 -0.00045
56 -0.03659 0.08706 -0.00288 -0.01473 0.00428 -0.00589
57 0.02616 -0.06381 0.00334 0.01182 -0.00322 0.00611
58 -0.00014 0.00217 0.00739 -0.00200 0.00056 -0.00408
59 0.00158 -0.00206 -0.01314 0.00376 -0.00295 0.00867
60 0.00105 0.00563 0.01908 -0.00539 0.00458 -0.01094
61 -0.00107 -0.00001 0.00128 -0.00127 -0.00060 -0.00033
62 -0.01883 -0.00476 0.00402 -0.00783 0.00039 -0.00257
63 -0.00553 -0.00112 0.00398 -0.00296 0.00085 -0.00241
64 -0.03121 0.00671 -0.00854 -0.09139 0.00649 0.04078
65 -0.08058 0.00488 -0.01208 -0.20084 0.01270 0.10503
66 0.00259 -0.00205 0.00249 0.01048 0.00154 -0.00358
67 -0.00445 -0.00299 0.00000 0.00035 -0.00046 -0.00116
68 0.08415 0.03644 0.00353 0.01504 -0.00016 -0.01625
69 0.04860 0.02115 0.00138 0.00884 -0.00023 -0.01080
70 -0.09972 -0.04427 -0.00901 -0.00303 -0.00094 -0.02128
71 -0.02975 -0.01287 -0.00192 -0.00104 -0.00018 -0.00723
72 -0.01737 -0.00752 -0.00169 -0.00020 -0.00011 -0.00494
61 62 63 64 65 66
P.Frequency 1522.84 1584.41 1592.80 1601.20 1616.66 1663.98
1 -0.00337 0.04446 0.02074 0.00315 0.09451 0.00819
2 0.09885 -0.00858 -0.01444 -0.01715 0.00575 -0.07183
3 0.01238 -0.01243 -0.01247 0.00730 -0.02779 -0.00932
4 -0.03592 -0.01974 -0.00511 -0.00062 -0.07615 0.02729
5 -0.05518 0.00733 -0.01236 -0.01111 -0.05143 0.10522
6 0.00415 0.00820 0.00304 -0.00099 0.01475 0.00437
7 0.02476 0.02346 -0.00456 -0.00623 0.07989 0.03411
8 -0.00148 -0.01863 0.03367 0.02582 -0.02149 -0.12622
9 -0.00709 -0.00738 0.00376 0.00329 -0.02303 -0.01819
10 -0.01070 -0.05411 -0.03239 -0.00894 -0.15572 -0.01760
11 0.07261 -0.00240 -0.04716 -0.02647 0.01793 0.09478
12 0.00682 0.01386 0.00637 0.00163 0.04441 0.01010
13 -0.03145 0.03537 0.04455 0.01885 0.08162 -0.03027
14 -0.03632 0.03187 0.04890 0.02416 0.02643 -0.11233
15 0.00755 -0.00841 -0.01024 -0.00448 -0.02180 0.00346
16 0.04817 -0.02487 -0.02715 -0.00843 -0.05949 -0.02623
17 -0.03440 -0.01103 -0.00282 -0.00112 0.03041 0.11665
18 -0.01578 0.00955 0.00589 -0.00079 0.01835 0.01002
19 0.00613 0.00007 0.02958 0.02076 0.05737 -0.08494
20 0.06240 0.03710 -0.04812 -0.03667 0.06325 0.14048
21 0.01196 0.00567 -0.01124 -0.00694 -0.00630 0.03542
22 0.08889 -0.02948 -0.04258 -0.01911 0.02317 0.11157
23 0.16649 -0.07230 -0.10003 -0.04085 -0.08260 0.10871
24 -0.02491 0.00906 0.01048 0.00398 -0.00462 -0.03094
25 0.00104 -0.00557 -0.00057 -0.00346 -0.00283 -0.00227
26 -0.06093 0.01205 -0.01201 0.04120 -0.00485 0.00922
27 -0.00167 0.00076 0.00218 -0.01130 0.00037 -0.00347
28 0.00304 0.00183 -0.00133 0.00330 -0.00138 0.00008
29 -0.03237 -0.00134 0.00567 -0.01090 0.00003 0.00158
30 0.00233 0.00130 -0.00564 0.00550 0.00118 -0.00213
31 -0.00297 0.00654 -0.01188 0.02913 -0.00222 0.00364
32 -0.02822 -0.04709 0.09886 -0.17497 0.00544 0.00081
33 -0.01060 0.01118 -0.02391 0.06213 -0.00070 0.00971
34 -0.01589 -0.07404 -0.06890 -0.01364 0.04125 -0.02782
35 -0.02250 -0.09891 -0.09734 -0.02425 0.06947 -0.03329
36 -0.01806 -0.05347 -0.05227 -0.01245 0.03139 -0.01269
37 0.00624 0.00667 0.00323 0.00053 0.02344 0.00458
38 -0.01899 0.00335 0.01102 0.00503 0.00462 -0.01039
39 -0.00262 -0.00151 -0.00025 0.00002 -0.00594 -0.00176
40 0.00643 -0.06913 0.05009 0.04207 0.00474 0.02122
41 -0.00881 0.10601 -0.08915 -0.07600 -0.01904 -0.03626
42 0.01387 -0.06853 0.05477 0.04874 0.00717 0.01431
43 0.20018 -0.00731 0.01617 -0.02242 -0.00018 -0.00076
44 0.43589 -0.01728 0.01805 -0.04445 0.00885 -0.01183
45 -0.07294 -0.01041 0.03346 -0.02805 -0.00778 0.01733
46 0.09678 -0.01116 0.01772 -0.03190 0.00180 0.00271
47 -0.11149 0.01805 -0.05611 0.07492 0.00088 -0.01254
48 0.04846 -0.01086 0.03507 -0.04920 0.00080 0.00583
49 -0.35463 0.00746 -0.01217 0.02003 -0.00004 0.00820
50 0.32994 -0.01619 0.02679 -0.03721 0.00120 -0.00286
51 0.00047 -0.00621 0.03136 -0.02033 -0.00126 0.01122
52 -0.01265 0.05691 -0.03937 -0.03434 -0.00107 -0.01142
53 0.00553 -0.03488 0.02524 0.02202 0.00237 0.01080
54 -0.00454 0.02149 -0.01537 -0.01388 -0.00081 -0.00476
55 0.00110 0.00252 -0.00146 -0.00104 -0.00100 -0.00279
56 0.00692 -0.05338 0.04767 0.04033 0.00946 0.01263
57 -0.00621 0.03714 -0.03245 -0.02783 -0.00535 -0.00678
58 -0.00048 -0.00454 0.00864 -0.01924 0.00056 -0.00152
59 0.00170 0.01265 -0.02690 0.05318 -0.00136 0.00272
60 -0.00088 -0.01066 0.02332 -0.04900 0.00102 -0.00350
61 0.00111 -0.00068 0.00149 -0.00354 0.00079 -0.00034
62 0.02569 0.02392 -0.04851 0.08137 -0.00266 -0.00193
63 0.00693 0.00136 -0.00273 0.00123 -0.00015 -0.00133
64 -0.03420 -0.02913 -0.00486 0.00344 -0.08637 -0.02767
65 -0.08984 -0.05743 -0.00376 0.00883 -0.18124 -0.06083
66 0.00269 0.00306 0.00173 0.00074 0.01045 0.00302
67 0.00067 0.00957 0.00928 0.00142 -0.00759 0.00461
68 0.01901 0.05515 0.05593 0.01491 -0.03631 0.01205
69 0.01150 0.03108 0.03166 0.00783 -0.01926 0.00570
70 0.01789 0.05362 0.04925 0.00987 -0.02315 0.01422
71 0.00681 0.02654 0.02448 0.00538 -0.01456 0.01019
72 0.00463 0.01455 0.01326 0.00306 -0.00699 0.00417
67 68 69 70 71 72
P.Frequency 3050.28 3134.07 3162.21 3194.41 3227.52 3820.95
1 0.00028 -0.00001 -0.00011 0.00073 -0.00082 0.00000
2 0.00070 -0.00001 0.00015 -0.00044 -0.00002 -0.00010
3 0.00014 0.00009 -0.00002 -0.00025 0.00022 0.00004
4 -0.00003 -0.00005 0.00004 0.00012 -0.00072 -0.00005
5 -0.00009 0.00003 0.00007 -0.00005 -0.00348 0.00016
6 0.00005 -0.00001 0.00009 -0.00003 -0.00019 0.00002
7 0.00009 0.00007 -0.00060 -0.00116 0.07378 0.00055
8 0.00000 -0.00006 -0.00034 -0.00111 0.03583 -0.00069
9 0.00000 0.00001 0.00017 0.00021 -0.01726 -0.00019
10 -0.00005 0.00012 0.00009 0.00341 -0.00277 -0.00215
11 0.00007 0.00008 0.00011 0.00241 0.00223 0.00021
12 0.00005 0.00000 -0.00001 -0.00090 0.00101 0.00058
13 0.00052 -0.00149 -0.00059 -0.06725 -0.00143 0.00033
14 -0.00029 0.00104 0.00035 0.04560 0.00046 -0.00092
15 -0.00011 0.00049 0.00020 0.02069 0.00046 -0.00013
16 0.00006 0.00012 0.00010 -0.00061 0.00003 -0.00005
17 -0.00028 -0.00030 0.00002 -0.00331 -0.00026 0.00008
18 -0.00001 -0.00003 0.00003 0.00011 0.00000 0.00002
19 -0.00163 -0.00089 0.00679 0.01568 -0.84227 0.00082
20 -0.00046 -0.00007 0.00298 0.00804 -0.40120 -0.00018
21 0.00063 0.00051 -0.00116 -0.00339 0.19346 -0.00009
22 -0.00509 0.01588 0.00565 0.76918 0.01421 -0.00076
23 0.00255 -0.01078 -0.00401 -0.51145 -0.01022 0.00222
24 0.00211 -0.00452 -0.00114 -0.23238 -0.00450 0.00039
25 0.00060 0.00000 0.00026 -0.00001 0.00006 0.00001
26 -0.00033 0.00052 -0.00043 0.00009 0.00006 0.00007
27 0.00147 -0.00043 0.00018 0.00004 0.00009 -0.00003
28 0.02404 -0.07685 -0.02975 0.00189 -0.00015 0.00004
29 -0.03514 -0.00076 -0.06647 0.00029 -0.00041 0.00006
30 0.01984 0.04508 -0.05089 -0.00039 -0.00049 -0.00004
31 -0.00052 0.00010 0.00034 0.00000 0.00004 0.00004
32 -0.00110 0.00011 -0.00138 -0.00011 0.00003 0.00007
33 -0.00142 -0.00013 0.00052 0.00000 -0.00002 0.00012
34 -0.00037 -0.00042 -0.00024 -0.00007 0.00083 -0.00011
35 -0.00060 -0.00028 -0.00045 0.00011 0.00048 0.00010
36 -0.00025 -0.00011 -0.00025 0.00010 0.00000 0.00005
37 -0.00007 -0.00011 -0.00012 -0.00027 0.00032 -0.05020
38 0.00000 0.00012 -0.00001 -0.00032 -0.00010 0.03045
39 0.00002 0.00003 0.00005 0.00001 -0.00005 0.01409
40 -0.00033 -0.00020 -0.00032 -0.00081 0.00019 0.00013
41 0.00046 0.00026 0.00038 0.00049 0.00013 0.00005
42 -0.00023 -0.00012 -0.00021 0.00000 -0.00015 -0.00007
43 -0.60432 0.54843 -0.10291 -0.01392 -0.00009 0.00005
44 0.29197 -0.27625 0.03204 0.00954 0.00126 0.00049
45 0.21148 -0.18993 0.02611 0.00402 -0.00024 0.00002
46 -0.05258 -0.05456 0.10198 -0.00073 0.00022 -0.00012
47 -0.23393 -0.16911 0.42388 -0.00147 0.00432 -0.00015
48 -0.36787 -0.25048 0.66543 -0.00186 0.00600 -0.00043
49 0.37124 0.42575 0.35275 -0.00940 0.00171 -0.00088
50 0.36452 0.44790 0.34640 -0.00963 0.00144 -0.00125
51 -0.08442 -0.08891 -0.09212 0.00146 -0.00053 0.00032
52 -0.00003 -0.00002 0.00008 0.00015 -0.00001 -0.00004
53 -0.00004 0.00000 -0.00007 -0.00046 0.00000 -0.00001
54 0.00005 -0.00001 0.00005 0.00005 0.00001 0.00002
55 0.00007 0.00007 0.00009 0.00013 -0.00006 -0.00005
56 0.00003 0.00007 -0.00008 -0.00003 -0.00007 -0.00003
57 -0.00004 -0.00004 0.00009 -0.00008 0.00006 0.00003
58 0.00011 -0.00008 -0.00006 -0.00003 0.00004 -0.00002
59 0.00015 -0.00008 0.00032 0.00000 0.00001 -0.00001
60 0.00025 0.00011 -0.00011 -0.00003 0.00000 -0.00004
61 0.00007 0.00014 -0.00002 0.00000 0.00001 0.00000
62 0.00043 -0.00005 0.00047 0.00003 -0.00005 -0.00009
63 0.00006 -0.00012 -0.00017 0.00002 -0.00003 -0.00003
64 0.00032 0.00060 0.00092 -0.00033 -0.00022 0.81309
65 -0.00054 -0.00077 -0.00077 -0.00588 -0.00201 -0.47069
66 0.00032 -0.00021 0.00009 -0.00039 0.00028 -0.22723
67 0.00002 0.00004 0.00005 0.00003 -0.00011 0.00003
68 0.00028 -0.00011 0.00011 -0.00009 0.00001 -0.00007
69 0.00006 0.00007 0.00002 -0.00004 0.00009 -0.00005
70 0.00009 0.00009 0.00005 0.00001 -0.00007 0.00004
71 0.00008 0.00007 0.00006 -0.00001 -0.00057 -0.00001
72 -0.00001 0.00003 0.00006 0.00000 -0.00007 -0.00001
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || -0.101 -0.012 0.067
2 0.000 || 0.015 0.008 -0.040
3 0.000 || -0.018 -0.043 -0.069
4 0.000 || -0.128 0.064 -0.045
5 0.000 || 0.033 -0.070 0.103
6 0.000 || -0.005 -0.101 0.109
7 29.955 || 0.188 0.004 -0.129
8 46.279 || -0.087 -0.091 -0.245
9 60.874 || 0.014 -0.034 0.014
10 64.465 || -0.016 0.007 -0.018
11 95.255 || 0.159 -0.132 -0.036
12 117.350 || 0.019 0.138 -0.151
13 150.478 || -0.213 0.076 0.154
14 162.688 || 0.080 0.238 0.035
15 177.801 || 0.108 0.018 0.106
16 204.187 || -0.064 -0.315 -0.073
17 222.859 || -0.078 0.270 -0.138
18 243.796 || 0.039 0.167 -0.042
19 276.925 || -0.010 -0.075 0.069
20 336.182 || -0.122 -0.285 -0.037
21 342.512 || 0.024 -0.189 -0.095
22 360.969 || 0.055 0.126 -0.074
23 369.219 || -0.379 -0.004 -1.523
24 389.901 || -0.056 0.073 0.030
25 425.410 || 0.029 -0.082 0.081
26 437.244 || 0.117 -0.377 -0.110
27 448.529 || 0.036 -0.285 -0.021
28 551.260 || 0.029 0.284 -0.139
29 568.888 || -0.080 -0.008 0.316
30 627.745 || -0.244 0.362 -0.534
31 647.687 || -0.179 -0.469 -0.105
32 659.177 || 0.302 0.463 -0.035
33 734.248 || -0.657 0.183 0.049
34 750.973 || 0.503 -0.098 -0.551
35 770.280 || -0.051 -0.273 -0.009
36 773.563 || -0.422 0.009 0.117
37 800.023 || 0.212 0.116 0.425
38 810.974 || -0.248 -0.310 0.029
39 825.621 || 0.069 -0.651 -0.027
40 894.238 || -0.522 0.041 -0.561
41 925.135 || -0.884 -0.065 -0.092
42 928.457 || 0.400 0.191 -0.408
43 966.310 || 0.263 0.969 0.878
44 1002.301 || 0.119 0.605 0.046
45 1098.552 || 0.211 0.256 0.731
46 1143.300 || 0.152 0.124 0.480
47 1156.033 || -0.033 0.044 -0.158
48 1195.085 || -0.362 -0.364 -0.833
49 1201.855 || -0.439 -1.286 0.458
50 1215.944 || 0.169 -1.686 -0.434
51 1297.850 || -0.384 -1.545 -1.504
52 1317.686 || 0.709 -0.004 1.611
53 1345.680 || -0.019 -1.193 -0.171
54 1365.536 || 0.602 -1.373 -0.796
55 1374.977 || 2.496 0.010 -0.582
56 1386.406 || -0.968 -0.473 0.339
57 1470.541 || -0.389 -0.742 -0.842
58 1477.481 || -0.576 -0.838 -0.185
59 1482.424 || -0.406 -0.131 0.198
60 1506.582 || 0.192 -0.601 0.538
61 1522.838 || 0.055 0.297 0.232
62 1584.414 || -1.689 -0.857 -1.377
63 1592.796 || -0.466 -1.508 -0.237
64 1601.203 || 0.590 -3.922 0.953
65 1616.658 || -0.649 -0.210 -0.601
66 1663.980 || 0.138 0.827 0.197
67 3050.284 || 0.377 -0.327 0.582
68 3134.070 || -0.220 0.193 0.292
69 3162.208 || 0.000 -0.286 0.028
70 3194.413 || 0.304 0.158 0.082
71 3227.522 || -0.676 -0.266 -0.197
72 3820.954 || 0.761 -1.525 -0.293
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.000646 0.015 0.630 0.148
2 0.000 || 0.000083 0.002 0.081 0.019
3 0.000 || 0.000297 0.007 0.290 0.068
4 0.000 || 0.000975 0.022 0.951 0.224
5 0.000 || 0.000715 0.016 0.697 0.164
6 0.000 || 0.000961 0.022 0.937 0.221
7 29.955 || 0.002265 0.052 2.208 0.521
8 46.279 || 0.003284 0.076 3.201 0.755
9 60.874 || 0.000066 0.002 0.064 0.015
10 64.465 || 0.000027 0.001 0.026 0.006
11 95.255 || 0.001903 0.044 1.855 0.437
12 117.350 || 0.001821 0.042 1.775 0.418
13 150.478 || 0.003240 0.075 3.159 0.745
14 162.688 || 0.002789 0.064 2.719 0.641
15 177.801 || 0.001006 0.023 0.981 0.231
16 204.187 || 0.004703 0.109 4.585 1.081
17 222.859 || 0.004255 0.098 4.148 0.978
18 243.796 || 0.001347 0.031 1.313 0.309
19 276.925 || 0.000454 0.010 0.443 0.104
20 336.182 || 0.004240 0.098 4.133 0.974
21 342.512 || 0.001971 0.045 1.922 0.453
22 360.969 || 0.001058 0.024 1.031 0.243
23 369.219 || 0.106749 2.463 104.065 24.532
24 389.901 || 0.000405 0.009 0.395 0.093
25 425.410 || 0.000617 0.014 0.601 0.142
26 437.244 || 0.007259 0.167 7.077 1.668
27 448.529 || 0.003588 0.083 3.498 0.825
28 551.260 || 0.004372 0.101 4.262 1.005
29 568.888 || 0.004600 0.106 4.485 1.057
30 627.745 || 0.020618 0.476 20.100 4.738
31 647.687 || 0.011405 0.263 11.118 2.621
32 659.177 || 0.013297 0.307 12.963 3.056
33 734.248 || 0.020290 0.468 19.780 4.663
34 750.973 || 0.024554 0.566 23.936 5.643
35 770.280 || 0.003345 0.077 3.261 0.769
36 773.563 || 0.008312 0.192 8.103 1.910
37 800.023 || 0.010374 0.239 10.113 2.384
38 810.974 || 0.006871 0.159 6.698 1.579
39 825.621 || 0.018595 0.429 18.128 4.273
40 894.238 || 0.025512 0.589 24.870 5.863
41 925.135 || 0.034434 0.794 33.568 7.913
42 928.457 || 0.015717 0.363 15.322 3.612
43 966.310 || 0.077135 1.780 75.195 17.726
44 1002.301 || 0.016552 0.382 16.135 3.804
45 1098.552 || 0.027945 0.645 27.242 6.422
46 1143.300 || 0.011668 0.269 11.374 2.681
47 1156.033 || 0.001208 0.028 1.178 0.278
48 1195.085 || 0.041488 0.957 40.445 9.534
49 1201.855 || 0.089147 2.057 86.905 20.487
50 1215.944 || 0.132600 3.059 129.265 30.473
51 1297.850 || 0.207914 4.797 202.685 47.780
52 1317.686 || 0.134319 3.099 130.940 30.868
53 1345.680 || 0.062993 1.453 61.409 14.476
54 1365.536 || 0.124892 2.881 121.751 28.701
55 1374.977 || 0.284644 6.567 277.485 65.414
56 1386.406 || 0.055319 1.276 53.928 12.713
57 1470.541 || 0.061135 1.410 59.597 14.049
58 1477.481 || 0.046275 1.068 45.111 10.634
59 1482.424 || 0.009580 0.221 9.339 2.202
60 1506.582 || 0.029848 0.689 29.098 6.859
61 1522.838 || 0.006279 0.145 6.121 1.443
62 1584.414 || 0.237662 5.483 231.685 54.617
63 1592.796 || 0.110406 2.547 107.629 25.372
64 1601.203 || 0.721199 16.639 703.060 165.738
65 1616.658 || 0.035794 0.826 34.893 8.226
66 1663.980 || 0.032130 0.741 31.322 7.384
67 3050.284 || 0.025436 0.587 24.796 5.845
68 3134.070 || 0.007421 0.171 7.235 1.705
69 3162.208 || 0.003584 0.083 3.494 0.824
70 3194.413 || 0.005378 0.124 5.243 1.236
71 3227.522 || 0.024538 0.566 23.921 5.639
72 3820.954 || 0.129527 2.988 126.269 29.766
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 22873.2s wall: 24040.9s
NWChem Input Module
-------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
---------------
-cosmo- solvent
---------------
dielectric constant -eps- = 78.40
charge screening approach = 2
screen = (eps-1)/(eps ) = 0.98724
-lineq- algorithm = 0
-bem- low level = 3
-bem- high level = 3
-bem- from -octahedral-
solvent radius (ang.) = 0.000
atomic radii =
--------------
1 6.000 2.096
2 6.000 2.096
3 6.000 1.635
4 6.000 1.635
5 6.000 1.635
6 6.000 2.096
7 1.000 1.172
8 1.000 1.172
9 7.000 2.126
10 6.000 2.096
11 7.000 2.126
12 7.000 2.126
13 8.000 1.576
14 7.000 2.126
15 1.000 1.172
16 1.000 1.172
17 1.000 1.172
18 8.000 1.576
19 8.000 1.576
20 8.000 1.576
21 8.000 1.576
22 1.000 1.172
23 8.000 1.576
24 8.000 1.576
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.13303865 0.12458275 -0.33624921 2.096
2 -2.40523253 -1.11882595 0.23738027 2.096
3 -2.67408533 -3.71343668 0.10815215 1.635
4 -0.60581737 -5.20241691 -0.53913810 1.635
5 1.68551581 -4.05565678 -1.12070968 1.635
6 1.86143780 -1.44758689 -1.06103001 2.096
7 -4.47343176 -4.57419965 0.52535086 1.172
8 3.33490231 -5.14992783 -1.62286135 1.172
9 0.18184611 2.77428521 -0.20299155 2.126
10 -0.74316392 4.52180740 -2.12308999 2.096
11 0.86665690 3.76171522 2.12258854 2.126
12 -4.68814282 0.30825754 1.01839139 2.126
13 -0.95401731 -7.73603852 -0.58185830 1.576
14 4.32353495 -0.36800613 -1.82819299 2.126
15 -2.51128693 5.40119987 -1.54222149 1.172
16 -1.01491638 3.43925172 -3.84494835 1.172
17 0.66685905 5.97324942 -2.46569098 1.172
18 6.21338748 -1.48745378 -1.11805647 1.576
19 4.29170352 1.50868364 -3.17041877 1.576
20 1.50194457 2.24095295 3.74833476 1.576
21 0.82062915 6.05651122 2.31371936 1.576
22 0.58979856 -8.59784688 -1.01084338 1.172
23 -4.39173777 2.29343013 2.15289961 1.576
24 -6.72863157 -0.63154250 0.47699375 1.576
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 10, 10 ) 10
2 ( 24, 24 ) 24
3 ( 20, 20 ) 20
4 ( 21, 21 ) 21
5 ( 21, 21 ) 21
6 ( 23, 23 ) 23
7 ( 54, 54 ) 54
8 ( 55, 55 ) 55
9 ( 2, 2 ) 2
10 ( 61, 61 ) 61
11 ( 36, 36 ) 36
12 ( 40, 40 ) 40
13 ( 70, 70 ) 70
14 ( 40, 40 ) 40
15 ( 19, 19 ) 19
16 ( 16, 16 ) 16
17 ( 19, 19 ) 19
18 ( 52, 52 ) 52
19 ( 47, 47 ) 47
20 ( 51, 51 ) 51
21 ( 51, 51 ) 51
22 ( 59, 59 ) 59
23 ( 40, 40 ) 40
24 ( 51, 51 ) 51
number of -cosmo- surface points = 882
molecular surface = 237.735 angstrom**2
molecular volume = 139.600 angstrom**3
G(cav/disp) = 2.049 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 132
Alpha electrons : 66
Beta electrons : 66
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: 582
number of shells: 234
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
H 0.35 45 20.0 434
N 0.65 49 19.0 434
O 0.60 49 20.0 434
Grid pruning is: on
Number of quadrature shells: 1152
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 : 2.29674E-07
Largest S eigenvalue : 6.10974E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
2.30D-07 5.19D-07 5.37D-07 2.08D-06 4.09D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H6C7O7N4 charge=0 mult=1
Time after variat. SCF: 35641.9
Time prior to 1st pass: 35641.9
Grid_pts file = ./dft-b3lyp-H6C7O7N4-3237.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 6991
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -1015.9318021327 -2.44D+03 5.57D-06 1.60D-06 35667.2
d= 0,ls=0.0,diis 2 -1015.9318009429 1.19D-06 4.18D-06 1.42D-05 35688.8
d= 0,ls=0.0,diis 3 -1015.9318022795 -1.34D-06 2.54D-07 4.65D-08 35710.5
d= 0,ls=0.0,diis 4 -1015.9318022835 -3.95D-09 6.66D-08 6.14D-09 35732.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.81 45811295
Stack Space remaining (MW): 45.87 45871451
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -1015.9624135809 -3.06D-02 2.19D-03 2.31D-02 35759.9
d= 0,ls=0.0,diis 2 -1015.9688555300 -6.44D-03 2.53D-04 2.06D-02 35787.6
d= 0,ls=0.0,diis 3 -1015.9705636241 -1.71D-03 1.41D-04 5.08D-03 35815.3
d= 0,ls=0.0,diis 4 -1015.9709486801 -3.85D-04 5.39D-05 1.08D-03 35843.0
d= 0,ls=0.0,diis 5 -1015.9710366029 -8.79D-05 2.59D-05 2.14D-04 35870.6
d= 0,ls=0.0,diis 6 -1015.9710550908 -1.85D-05 8.51D-06 3.86D-05 35898.3
d= 0,ls=0.0,diis 7 -1015.9710586454 -3.55D-06 4.12D-06 5.35D-06 35926.3
d= 0,ls=0.0,diis 8 -1015.9710588653 -2.20D-07 1.35D-06 8.05D-07 35954.1
Total DFT energy = -1015.971058865294
One electron energy = -4216.317768924356
Coulomb energy = 1904.425105762618
Exchange-Corr. energy = -127.873555158792
Nuclear repulsion energy = 1424.359620840994
Numeric. integr. density = 132.000039518731
Total iterative time = 312.2s
COSMO solvation results
-----------------------
gas phase energy = -1015.9318022835
sol phase energy = -1015.9710588653
(electrostatic) solvation energy = 0.0392565818 ( 24.63 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 18 Occ=2.000000D+00 E=-1.022498D+01
MO Center= -3.9D-01, 2.4D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565239 10 C s 225 0.452883 10 C s
Vector 19 Occ=2.000000D+00 E=-1.280191D+00
MO Center= 2.8D-01, 1.8D+00, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.373499 11 N s 491 0.236893 21 O s
462 0.226568 20 O s
Vector 20 Occ=2.000000D+00 E=-1.276121D+00
MO Center= -7.8D-02, 1.2D-01, -2.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.273791 12 N s 345 0.273929 14 N s
530 -0.190319 23 O s 404 0.188146 18 O s
433 0.189075 19 O s 559 -0.186258 24 O s
Vector 21 Occ=2.000000D+00 E=-1.275698D+00
MO Center= 1.3D-01, 3.5D-01, -6.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.264683 14 N s 287 0.248632 12 N s
404 0.181417 18 O s 433 0.181639 19 O s
530 0.172154 23 O s 559 0.169362 24 O s
Vector 22 Occ=2.000000D+00 E=-1.104541D+00
MO Center= 7.9D-01, 7.7D-02, -4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 0.290634 18 O s 433 -0.288923 19 O s
559 0.206369 24 O s 408 0.201868 18 O s
530 -0.201984 23 O s 437 -0.200140 19 O s
Vector 23 Occ=2.000000D+00 E=-1.104232D+00
MO Center= -9.4D-01, 2.0D-01, 5.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 0.290973 24 O s 530 -0.286900 23 O s
404 -0.207910 18 O s 433 0.208105 19 O s
534 -0.206603 23 O s 563 0.204633 24 O s
Vector 24 Occ=2.000000D+00 E=-1.099070D+00
MO Center= 5.2D-01, 2.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 0.348617 20 O s 491 -0.347385 21 O s
466 0.259197 20 O s 495 -0.254592 21 O s
260 -0.200255 11 N py
Vector 25 Occ=2.000000D+00 E=-1.094751D+00
MO Center= -3.6D-01, -3.8D+00, -3.3D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.504494 13 O s 320 0.355587 13 O s
312 -0.171392 13 O s 93 0.151980 4 C s
Vector 26 Occ=2.000000D+00 E=-1.017979D+00
MO Center= 1.2D-01, 1.3D+00, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.415910 9 N s 204 0.248546 9 N s
6 0.163561 1 C s 208 -0.150628 9 N s
Vector 27 Occ=2.000000D+00 E=-9.277157D-01
MO Center= -1.2D-01, -7.5D-01, -1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.233152 6 C s 35 0.229430 2 C s
64 0.169547 3 C s 122 0.169137 5 C s
6 0.168157 1 C s
Vector 28 Occ=2.000000D+00 E=-8.662470D-01
MO Center= -1.4D-01, -6.4D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.259649 2 C s 151 -0.256793 6 C s
295 -0.162842 12 N s 353 0.161181 14 N s
Vector 29 Occ=2.000000D+00 E=-8.180304D-01
MO Center= -2.2D-01, -1.3D+00, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.274236 4 C s 64 0.188892 3 C s
122 0.184285 5 C s 6 -0.167066 1 C s
Vector 30 Occ=2.000000D+00 E=-7.738786D-01
MO Center= 1.4D-02, 1.3D+00, -4.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.225258 10 C s 258 -0.217470 11 N s
203 -0.162002 9 N pz
Vector 31 Occ=2.000000D+00 E=-7.643041D-01
MO Center= -1.6D-01, 8.4D-01, -4.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.281181 10 C s 6 -0.218093 1 C s
10 -0.169645 1 C s
Vector 32 Occ=2.000000D+00 E=-7.380637D-01
MO Center= -4.2D-02, -1.5D+00, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.288218 5 C s 64 -0.272242 3 C s
345 -0.163056 14 N s
Vector 33 Occ=2.000000D+00 E=-6.846775D-01
MO Center= -3.8D-01, -5.6D-01, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.221140 4 C s 8 0.150200 1 C py
Vector 34 Occ=2.000000D+00 E=-6.409093D-01
MO Center= -1.9D-01, -8.1D-02, -7.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.200787 12 N s 345 -0.165973 14 N s
563 -0.166137 24 O s 559 -0.161087 24 O s
534 -0.158663 23 O s 151 0.155948 6 C s
Vector 35 Occ=2.000000D+00 E=-6.318895D-01
MO Center= 1.5D-01, -3.4D-01, -2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.156508 14 N s
Vector 36 Occ=2.000000D+00 E=-6.126880D-01
MO Center= 1.7D-01, -3.2D-01, -7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.150607 19 O s
Vector 37 Occ=2.000000D+00 E=-6.019400D-01
MO Center= 3.0D-01, 1.2D+00, 1.0D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.373626 9 N s 466 -0.242354 20 O s
462 -0.219623 20 O s 495 -0.199756 21 O s
258 0.188842 11 N s 266 -0.183326 11 N s
491 -0.179423 21 O s 261 0.167366 11 N pz
464 0.155573 20 O py
Vector 38 Occ=2.000000D+00 E=-5.940878D-01
MO Center= -4.9D-02, -7.1D-02, -9.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.200290 9 N s 266 -0.196280 11 N s
534 -0.150189 23 O s
Vector 39 Occ=2.000000D+00 E=-5.788340D-01
MO Center= -6.2D-01, 1.1D+00, 7.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.229957 11 N px 255 0.151689 11 N px
Vector 40 Occ=2.000000D+00 E=-5.768402D-01
MO Center= -1.4D-01, -2.6D-02, 7.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.174308 12 N pz
Vector 41 Occ=2.000000D+00 E=-5.689020D-01
MO Center= -7.2D-01, -7.9D-02, 1.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.197794 12 N pz 534 -0.158944 23 O s
532 -0.153053 23 O py
Vector 42 Occ=2.000000D+00 E=-5.654271D-01
MO Center= 2.3D+00, -2.9D-01, -8.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
408 0.228066 18 O s 348 -0.198882 14 N pz
404 0.195176 18 O s 437 -0.186963 19 O s
405 0.171393 18 O px 435 -0.169822 19 O py
433 -0.150887 19 O s
Vector 43 Occ=2.000000D+00 E=-5.629080D-01
MO Center= 3.2D-01, 2.1D+00, 7.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 0.222924 21 O s 260 -0.209450 11 N py
466 -0.201333 20 O s 491 0.185416 21 O s
493 0.182804 21 O py 462 -0.171057 20 O s
465 -0.156789 20 O pz
Vector 44 Occ=2.000000D+00 E=-5.577954D-01
MO Center= -1.6D+00, -1.7D-01, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.209906 24 O s 534 -0.182918 23 O s
559 0.171667 24 O s 560 -0.170806 24 O px
288 0.161992 12 N px
Vector 45 Occ=2.000000D+00 E=-5.390461D-01
MO Center= 8.8D-01, -1.2D+00, -6.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.176513 14 N py
Vector 46 Occ=2.000000D+00 E=-5.235392D-01
MO Center= -1.3D-01, -2.6D-01, -2.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.122606 3 C px 124 0.116222 5 C py
Vector 47 Occ=2.000000D+00 E=-5.145553D-01
MO Center= -3.8D-01, 1.2D-01, 3.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.130787 13 O py 66 0.129147 3 C py
202 0.122847 9 N py
Vector 48 Occ=2.000000D+00 E=-4.707808D-01
MO Center= -8.0D-01, -1.1D+00, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.179666 3 C py 37 -0.155013 2 C py
Vector 49 Occ=2.000000D+00 E=-4.586569D-01
MO Center= -2.4D-01, 1.3D+00, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.212964 10 C px 16 0.177107 1 C py
101 0.167203 4 C s 208 -0.158325 9 N s
370 -0.156542 15 H s 226 0.151200 10 C px
Vector 50 Occ=2.000000D+00 E=-4.545352D-01
MO Center= -2.7D-01, -2.0D+00, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.214014 4 C s 266 -0.212240 11 N s
319 -0.206925 13 O pz 16 0.205064 1 C py
96 -0.197289 4 C pz 323 -0.183757 13 O pz
Vector 51 Occ=2.000000D+00 E=-4.385855D-01
MO Center= -2.6D-01, -1.1D+00, -5.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.140705 13 O px 65 -0.135212 3 C px
Vector 52 Occ=2.000000D+00 E=-4.314377D-01
MO Center= -9.3D-02, 1.3D+00, -9.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.211925 10 C py 380 -0.182428 16 H s
390 0.168468 17 H s 227 0.152027 10 C py
Vector 53 Occ=2.000000D+00 E=-4.092799D-01
MO Center= -3.7D-01, -3.2D+00, -3.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.259836 13 O px 321 0.212098 13 O px
320 -0.210021 13 O s 313 0.182270 13 O px
98 -0.169437 4 C px 94 -0.158922 4 C px
Vector 54 Occ=2.000000D+00 E=-3.971110D-01
MO Center= -1.8D-01, -1.4D+00, -2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.250063 11 N s 319 -0.227179 13 O pz
323 -0.206565 13 O pz 101 -0.202956 4 C s
16 -0.187769 1 C py 9 0.162423 1 C pz
315 -0.155200 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.657701D-01
MO Center= 3.6D-01, 1.7D+00, 9.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.339756 9 N s 266 -0.263900 11 N s
494 0.245213 21 O pz 498 0.227886 21 O pz
465 0.200396 20 O pz 469 0.176687 20 O pz
490 0.172498 21 O pz
Vector 56 Occ=2.000000D+00 E=-3.622467D-01
MO Center= -7.0D-01, 2.4D-01, 2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.166308 24 O py 565 0.159959 24 O py
560 -0.154130 24 O px
Vector 57 Occ=2.000000D+00 E=-3.610632D-01
MO Center= 2.1D+00, 1.9D-01, -7.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.355401 1 C py 101 0.270358 4 C s
436 0.237943 19 O pz 208 -0.216482 9 N s
440 0.215932 19 O pz 160 -0.201831 6 C px
406 -0.201250 18 O py 407 -0.193710 18 O pz
410 -0.188868 18 O py 411 -0.173420 18 O pz
Vector 58 Occ=2.000000D+00 E=-3.599649D-01
MO Center= -2.4D+00, 4.5D-01, 5.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.265448 23 O pz 562 -0.257965 24 O pz
537 0.247849 23 O pz 566 -0.232337 24 O pz
529 0.182867 23 O pz 295 -0.176799 12 N s
558 -0.177521 24 O pz
Vector 59 Occ=2.000000D+00 E=-3.565760D-01
MO Center= 1.1D-01, 7.4D-01, 4.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.214803 23 O px 535 0.207305 23 O px
208 -0.192461 9 N s 492 0.167192 21 O px
407 -0.155507 18 O pz 496 0.150710 21 O px
527 0.150857 23 O px
Vector 60 Occ=2.000000D+00 E=-3.526824D-01
MO Center= 1.2D+00, 1.5D-01, -9.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.318677 19 O px 438 0.301701 19 O px
430 0.223181 19 O px
Vector 61 Occ=2.000000D+00 E=-3.481168D-01
MO Center= 3.4D-01, 1.5D+00, 1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.249118 20 O px 492 -0.238652 21 O px
467 0.227287 20 O px 496 -0.218844 21 O px
459 0.171420 20 O px 488 -0.164454 21 O px
Vector 62 Occ=2.000000D+00 E=-3.403271D-01
MO Center= -6.3D-01, 2.0D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.220097 24 O py 531 0.211922 23 O px
535 0.199233 23 O px 565 0.198859 24 O py
406 -0.157191 18 O py 434 0.154367 19 O px
557 0.153328 24 O py
Vector 63 Occ=2.000000D+00 E=-3.315157D-01
MO Center= 3.8D-01, 1.5D+00, 1.3D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.264422 20 O py 494 -0.254598 21 O pz
498 -0.242979 21 O pz 468 0.235956 20 O py
10 0.233029 1 C s 460 0.186186 20 O py
490 -0.175742 21 O pz 469 0.170237 20 O pz
465 0.153989 20 O pz
Vector 64 Occ=2.000000D+00 E=-3.101788D-01
MO Center= 5.6D-02, -9.2D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.186946 6 C pz 38 -0.185901 2 C pz
125 0.170217 5 C pz 67 -0.153576 3 C pz
Vector 65 Occ=2.000000D+00 E=-3.010563D-01
MO Center= 8.1D-02, 1.5D+00, 4.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.319826 9 N px 205 0.310789 9 N px
197 0.215384 9 N px 11 -0.155363 1 C px
Vector 66 Occ=2.000000D+00 E=-2.750380D-01
MO Center= -2.3D-01, -1.8D+00, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.222471 13 O pz 323 0.213687 13 O pz
9 0.202402 1 C pz 13 0.173142 1 C pz
96 -0.167208 4 C pz 67 -0.155795 3 C pz
315 0.152656 13 O pz
Vector 67 Occ=0.000000D+00 E=-1.278833D-01
MO Center= -2.0D+00, -1.5D-01, 3.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.302265 12 N pz 16 -0.270071 1 C py
290 0.264370 12 N pz 537 -0.223737 23 O pz
566 -0.220592 24 O pz 101 -0.215170 4 C s
266 0.212625 11 N s 533 -0.193022 23 O pz
562 -0.192482 24 O pz 293 -0.183051 12 N py
Vector 68 Occ=0.000000D+00 E=-1.247124D-01
MO Center= 1.9D+00, -2.6D-01, -8.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.297930 14 N pz 348 0.258554 14 N pz
351 0.218566 14 N py 208 0.216560 9 N s
411 -0.217430 18 O pz 440 -0.213345 19 O pz
407 -0.189591 18 O pz 436 -0.185611 19 O pz
347 0.182548 14 N py 344 0.171972 14 N pz
Vector 69 Occ=0.000000D+00 E=-8.179363D-02
MO Center= 4.7D-01, 2.0D+00, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.456594 14 N s 263 0.433464 11 N px
259 0.362587 11 N px 160 -0.303990 6 C px
16 0.260154 1 C py 496 -0.256507 21 O px
467 -0.253575 20 O px 255 0.243227 11 N px
492 -0.215940 21 O px 205 -0.210052 9 N px
Vector 70 Occ=0.000000D+00 E=-4.739390D-02
MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.558029 1 C pz 266 -0.472867 11 N s
162 -0.427314 6 C pz 100 0.324760 4 C pz
158 -0.306112 6 C pz 13 0.271152 1 C pz
46 -0.240071 2 C pz 96 0.237816 4 C pz
44 0.233212 2 C px 237 0.225506 10 C s
Vector 71 Occ=0.000000D+00 E=-4.118806D-02
MO Center= -6.2D-01, -9.9D-01, -8.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.459092 2 C pz 42 0.380490 2 C pz
353 -0.368957 14 N s 133 0.319966 5 C pz
129 0.278914 5 C pz 75 -0.259169 3 C pz
38 0.248070 2 C pz 162 -0.223616 6 C pz
158 -0.220897 6 C pz 17 -0.215520 1 C pz
Vector 72 Occ=0.000000D+00 E=-7.331817D-03
MO Center= -1.4D-01, -1.0D+00, -8.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.049993 10 C s 208 -2.293115 9 N s
178 -1.787771 7 H s 160 -1.747654 6 C px
188 -1.652081 8 H s 73 -1.418229 3 C px
131 1.382713 5 C px 44 1.210662 2 C px
295 1.112328 12 N s 382 -1.040912 16 H s
Vector 73 Occ=0.000000D+00 E= 3.667227D-03
MO Center= -3.1D-02, -7.9D-01, -9.4D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.617980 10 C s 208 -2.048246 9 N s
392 -1.466555 17 H s 372 -1.330932 15 H s
518 1.042946 22 H s 188 0.986013 8 H s
16 0.819981 1 C py 178 0.820556 7 H s
233 0.806162 10 C s 132 0.797861 5 C py
Vector 74 Occ=0.000000D+00 E= 1.331665D-02
MO Center= -8.0D-01, -1.6D+00, -1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.270067 7 H s 73 3.741639 3 C px
131 3.672437 5 C px 160 -3.467155 6 C px
188 -3.460513 8 H s 15 3.128490 1 C px
44 -2.596294 2 C px 16 1.986025 1 C py
74 1.824012 3 C py 101 1.539288 4 C s
Vector 75 Occ=0.000000D+00 E= 1.923790D-02
MO Center= -1.5D-01, -1.2D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 2.702271 14 N s 295 2.601140 12 N s
237 -1.950289 10 C s 372 1.298325 15 H s
101 -1.216872 4 C s 382 -1.051529 16 H s
16 -1.045932 1 C py 72 -1.028332 3 C s
470 1.015345 20 O s 412 -0.944605 18 O s
Vector 76 Occ=0.000000D+00 E= 2.226924D-02
MO Center= -1.9D-02, -1.0D-02, -4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.637180 10 C s 160 2.885943 6 C px
208 2.416349 9 N s 382 -2.175693 16 H s
131 -1.916461 5 C px 211 1.776127 9 N pz
17 -1.674114 1 C pz 188 1.630928 8 H s
295 -1.624116 12 N s 178 1.605699 7 H s
Vector 77 Occ=0.000000D+00 E= 2.744135D-02
MO Center= 2.0D-01, 3.4D-01, -8.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 2.654251 16 H s 188 2.405766 8 H s
16 -2.356887 1 C py 131 -2.031353 5 C px
17 1.907363 1 C pz 211 -1.821936 9 N pz
101 -1.761422 4 C s 237 1.761315 10 C s
160 1.725271 6 C px 499 1.599148 21 O s
Vector 78 Occ=0.000000D+00 E= 3.472799D-02
MO Center= -6.8D-01, 1.5D+00, -5.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 3.606705 17 H s 372 -3.491216 15 H s
178 3.088405 7 H s 188 -2.872171 8 H s
73 2.234624 3 C px 295 2.220675 12 N s
45 -2.047147 2 C py 131 1.849439 5 C px
238 -1.856147 10 C px 101 -1.748698 4 C s
Vector 79 Occ=0.000000D+00 E= 5.252408D-02
MO Center= -2.0D-01, -1.1D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 2.841272 10 C s 295 2.466748 12 N s
17 2.070400 1 C pz 499 -1.884544 21 O s
268 1.612808 11 N py 210 -1.554186 9 N py
44 1.423600 2 C px 46 -1.028947 2 C pz
567 -1.030666 24 O s 240 1.002427 10 C pz
Vector 80 Occ=0.000000D+00 E= 6.086020D-02
MO Center= -9.2D-01, -2.5D-01, -3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.163148 2 C px 103 -3.474994 4 C py
160 3.324298 6 C px 237 -2.921561 10 C s
15 -2.713540 1 C px 353 -2.507759 14 N s
45 -2.436925 2 C py 132 2.428995 5 C py
266 2.263080 11 N s 295 2.229837 12 N s
Vector 81 Occ=0.000000D+00 E= 6.588388D-02
MO Center= 8.4D-01, -8.7D-02, -8.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.536630 6 C px 208 4.189358 9 N s
188 -4.022053 8 H s 392 -3.427358 17 H s
16 -3.236528 1 C py 295 2.762798 12 N s
44 2.540117 2 C px 15 -2.434409 1 C px
353 -2.431098 14 N s 101 -2.276830 4 C s
Vector 82 Occ=0.000000D+00 E= 6.903647D-02
MO Center= -6.7D-02, 5.5D-01, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.673810 1 C py 101 4.595588 4 C s
237 -3.746657 10 C s 382 2.896183 16 H s
470 -2.869586 20 O s 160 -2.635994 6 C px
239 2.570298 10 C py 295 -2.441491 12 N s
372 -2.237122 15 H s 162 2.204363 6 C pz
Vector 83 Occ=0.000000D+00 E= 7.486065D-02
MO Center= -1.5D-01, -5.2D-01, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.359135 10 C s 16 -4.173358 1 C py
178 -2.801915 7 H s 160 2.713159 6 C px
103 -2.679959 4 C py 43 2.489558 2 C s
499 2.310969 21 O s 208 -2.156997 9 N s
159 1.953620 6 C s 353 -1.866101 14 N s
Vector 84 Occ=0.000000D+00 E= 7.569629D-02
MO Center= -2.8D-01, 4.2D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.625008 9 N s 188 2.144576 8 H s
268 2.126432 11 N py 499 -2.009148 21 O s
266 -1.879923 11 N s 538 -1.817798 23 O s
161 -1.590079 6 C py 238 1.545992 10 C px
470 1.466344 20 O s 382 1.427616 16 H s
Vector 85 Occ=0.000000D+00 E= 7.870268D-02
MO Center= -3.5D-01, -2.2D-01, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.385950 10 C s 208 -3.277145 9 N s
103 -2.774378 4 C py 45 -2.513262 2 C py
46 -2.521827 2 C pz 160 -2.452072 6 C px
266 2.239127 11 N s 240 2.038574 10 C pz
17 1.869887 1 C pz 499 -1.845217 21 O s
Vector 86 Occ=0.000000D+00 E= 9.510254D-02
MO Center= 3.6D-01, -6.0D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 9.348220 12 N s 353 -8.912733 14 N s
44 5.698034 2 C px 412 5.380928 18 O s
208 -5.121111 9 N s 567 -4.360279 24 O s
16 4.168471 1 C py 160 3.946867 6 C px
268 -3.230312 11 N py 499 3.030743 21 O s
Vector 87 Occ=0.000000D+00 E= 9.803723D-02
MO Center= -7.7D-01, -1.3D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.106341 9 N s 237 -8.841611 10 C s
266 -7.790855 11 N s 101 5.695765 4 C s
353 -5.511853 14 N s 16 3.516432 1 C py
161 2.927223 6 C py 268 2.887255 11 N py
14 2.784007 1 C s 567 -2.752061 24 O s
Vector 88 Occ=0.000000D+00 E= 9.954531D-02
MO Center= 3.1D-01, -7.5D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.349190 9 N s 188 4.554293 8 H s
131 -4.355328 5 C px 16 -4.303377 1 C py
101 -3.884844 4 C s 266 3.595826 11 N s
161 -3.489154 6 C py 103 -3.016851 4 C py
15 -2.815929 1 C px 353 2.475481 14 N s
Vector 89 Occ=0.000000D+00 E= 1.029638D-01
MO Center= -3.5D-02, -8.2D-01, -3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.893737 9 N s 16 -5.416600 1 C py
17 3.919546 1 C pz 101 -3.560783 4 C s
103 -3.241044 4 C py 237 -3.128279 10 C s
15 2.478808 1 C px 44 -2.473065 2 C px
162 -2.263317 6 C pz 266 2.008594 11 N s
Vector 90 Occ=0.000000D+00 E= 1.037117D-01
MO Center= 4.2D-02, -1.2D+00, -6.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.722606 1 C py 103 3.458308 4 C py
353 -3.354820 14 N s 208 -3.092163 9 N s
518 2.990001 22 H s 372 -2.606665 15 H s
538 2.389764 23 O s 101 2.284465 4 C s
132 2.117123 5 C py 441 2.096793 19 O s
Vector 91 Occ=0.000000D+00 E= 1.095447D-01
MO Center= 2.2D-01, -1.9D-01, 8.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 6.046108 10 C s 499 -4.571423 21 O s
470 4.425656 20 O s 268 4.082099 11 N py
208 -3.717953 9 N s 412 -3.108034 18 O s
132 -2.755820 5 C py 295 2.642713 12 N s
538 -2.528194 23 O s 269 -2.495797 11 N pz
Vector 92 Occ=0.000000D+00 E= 1.139584D-01
MO Center= -5.3D-01, -1.8D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.852350 11 N s 295 -4.850507 12 N s
353 4.117183 14 N s 208 -3.748785 9 N s
382 3.693910 16 H s 178 3.628920 7 H s
73 3.425446 3 C px 101 -3.306695 4 C s
211 -3.271762 9 N pz 132 -3.086219 5 C py
Vector 93 Occ=0.000000D+00 E= 1.188374D-01
MO Center= -5.2D-01, 3.0D-01, -9.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.668550 11 N s 237 -10.470497 10 C s
16 -8.161319 1 C py 101 -6.779106 4 C s
211 -5.178498 9 N pz 382 4.939098 16 H s
131 -3.784720 5 C px 178 -3.720020 7 H s
73 -3.613250 3 C px 269 -2.835360 11 N pz
Vector 94 Occ=0.000000D+00 E= 1.201017D-01
MO Center= -7.9D-01, -1.8D+00, -4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 8.066789 3 C px 178 7.005528 7 H s
74 5.448851 3 C py 131 5.409940 5 C px
208 -5.247806 9 N s 266 4.613506 11 N s
103 -4.157901 4 C py 15 3.584865 1 C px
102 -3.589351 4 C px 295 3.280425 12 N s
Vector 95 Occ=0.000000D+00 E= 1.250776D-01
MO Center= 1.0D+00, -6.8D-01, -8.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.622277 8 H s 131 -7.349988 5 C px
266 7.054460 11 N s 208 -5.965462 9 N s
237 5.946851 10 C s 295 -4.082722 12 N s
14 -4.046425 1 C s 210 -3.485244 9 N py
160 3.411467 6 C px 101 -3.236207 4 C s
Vector 96 Occ=0.000000D+00 E= 1.260108D-01
MO Center= 2.1D-02, 2.6D-02, -3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.498737 10 C s 16 -9.131367 1 C py
101 -7.638331 4 C s 160 7.385296 6 C px
131 -6.165092 5 C px 353 -5.083464 14 N s
15 -4.748426 1 C px 188 3.933996 8 H s
103 -3.882471 4 C py 470 -3.772308 20 O s
Vector 97 Occ=0.000000D+00 E= 1.338969D-01
MO Center= -2.4D-01, 7.9D-01, -3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.611227 11 N s 208 -11.259336 9 N s
211 -6.448224 9 N pz 101 -5.586550 4 C s
44 -5.029991 2 C px 382 4.934781 16 H s
372 -4.830992 15 H s 269 -4.533733 11 N pz
15 4.469814 1 C px 538 -4.228003 23 O s
Vector 98 Occ=0.000000D+00 E= 1.350624D-01
MO Center= 1.7D-01, 7.2D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.000778 1 C py 101 18.679288 4 C s
160 -10.544462 6 C px 237 -9.671476 10 C s
208 -8.844527 9 N s 266 -7.507845 11 N s
132 7.100830 5 C py 353 5.870977 14 N s
72 5.211378 3 C s 14 5.121002 1 C s
Vector 99 Occ=0.000000D+00 E= 1.371297D-01
MO Center= -5.4D-01, -5.0D-01, -4.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.894773 11 N s 178 -5.439577 7 H s
567 -4.245137 24 O s 499 -3.673792 21 O s
208 -3.510524 9 N s 353 3.524223 14 N s
73 -3.483391 3 C px 296 -3.459804 12 N px
295 3.198861 12 N s 44 3.107860 2 C px
Vector 100 Occ=0.000000D+00 E= 1.427228D-01
MO Center= -8.9D-01, -4.0D-01, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.513872 11 N s 16 -5.812288 1 C py
101 -4.963250 4 C s 46 4.803418 2 C pz
178 -4.334014 7 H s 162 4.143809 6 C pz
104 3.745767 4 C pz 567 -3.712497 24 O s
17 -3.676590 1 C pz 208 -3.653468 9 N s
Vector 101 Occ=0.000000D+00 E= 1.471972D-01
MO Center= -9.5D-01, 2.5D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.718834 1 C py 208 -12.461259 9 N s
353 11.578899 14 N s 160 -10.284730 6 C px
101 9.831324 4 C s 237 -8.121160 10 C s
74 5.158256 3 C py 43 -4.891111 2 C s
162 4.704596 6 C pz 132 4.452810 5 C py
Vector 102 Occ=0.000000D+00 E= 1.527222D-01
MO Center= 1.8D-01, -1.3D-01, 6.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.669708 6 C px 15 -6.117906 1 C px
44 5.262645 2 C px 295 3.916720 12 N s
46 -3.696273 2 C pz 131 -3.315112 5 C px
73 -3.163329 3 C px 372 2.952389 15 H s
102 2.919281 4 C px 208 -2.673292 9 N s
Vector 103 Occ=0.000000D+00 E= 1.594677D-01
MO Center= -2.6D-01, -2.0D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.471281 11 N s 101 -8.828357 4 C s
16 -7.923176 1 C py 45 6.693634 2 C py
74 -6.377091 3 C py 353 5.141433 14 N s
103 4.821032 4 C py 295 -4.570036 12 N s
499 -4.501648 21 O s 162 -4.426766 6 C pz
Vector 104 Occ=0.000000D+00 E= 1.617918D-01
MO Center= 3.3D-01, 4.4D-01, -8.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.148549 2 C px 441 6.593039 19 O s
353 -6.485589 14 N s 162 -5.759542 6 C pz
45 -5.574358 2 C py 295 5.566036 12 N s
160 4.642962 6 C px 392 4.201011 17 H s
73 -3.828063 3 C px 356 3.699232 14 N pz
Vector 105 Occ=0.000000D+00 E= 1.627736D-01
MO Center= -4.1D-01, -6.7D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.336634 2 C px 15 -11.366072 1 C px
295 11.272032 12 N s 160 9.810535 6 C px
16 9.639028 1 C py 101 8.559559 4 C s
73 -7.029955 3 C px 132 6.937610 5 C py
237 -6.476214 10 C s 102 6.231682 4 C px
Vector 106 Occ=0.000000D+00 E= 1.688692D-01
MO Center= -3.2D-01, 6.3D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.519508 1 C py 101 13.352315 4 C s
266 -11.284918 11 N s 132 7.304551 5 C py
295 -6.362980 12 N s 74 5.246320 3 C py
237 -5.196078 10 C s 353 4.729861 14 N s
160 -4.563269 6 C px 159 -4.190616 6 C s
Vector 107 Occ=0.000000D+00 E= 1.722595D-01
MO Center= 6.4D-01, -3.6D-01, -4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.716778 18 O s 353 -5.176460 14 N s
295 -3.755054 12 N s 44 -3.616107 2 C px
354 -3.631554 14 N px 237 -3.508965 10 C s
567 3.508490 24 O s 355 3.481403 14 N py
441 -3.376826 19 O s 356 -3.305209 14 N pz
Vector 108 Occ=0.000000D+00 E= 1.782698D-01
MO Center= -5.5D-01, -5.5D-02, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.503135 9 N s 266 -9.547964 11 N s
17 -8.218407 1 C pz 46 6.686755 2 C pz
162 6.589944 6 C pz 160 5.432181 6 C px
75 -5.111533 3 C pz 133 -5.102737 5 C pz
295 -5.091110 12 N s 211 4.288013 9 N pz
Vector 109 Occ=0.000000D+00 E= 1.842063D-01
MO Center= -2.4D-01, -7.6D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 19.920674 12 N s 44 11.367595 2 C px
16 9.929482 1 C py 46 -9.858413 2 C pz
101 8.400639 4 C s 45 -8.052721 2 C py
159 -6.754002 6 C s 17 6.684905 1 C pz
266 -6.682660 11 N s 538 -6.357588 23 O s
Vector 110 Occ=0.000000D+00 E= 1.892789D-01
MO Center= -4.4D-01, 5.0D-01, 3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.926291 9 N s 16 -9.469610 1 C py
160 8.287000 6 C px 15 -7.433840 1 C px
17 -6.995169 1 C pz 237 -6.890906 10 C s
74 -6.513461 3 C py 295 6.514937 12 N s
266 -6.363352 11 N s 46 5.880369 2 C pz
Vector 111 Occ=0.000000D+00 E= 1.922856D-01
MO Center= -1.7D-01, -5.5D-01, -5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 17.611095 14 N s 160 -14.514838 6 C px
162 11.474557 6 C pz 266 -8.406244 11 N s
17 -7.578900 1 C pz 16 5.941549 1 C py
441 -5.901819 19 O s 101 5.577157 4 C s
44 -5.486565 2 C px 133 -5.076046 5 C pz
Vector 112 Occ=0.000000D+00 E= 1.943990D-01
MO Center= -2.7D-01, -1.3D+00, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 10.224165 4 C py 295 -7.732567 12 N s
266 -6.344275 11 N s 44 -5.889297 2 C px
45 5.579477 2 C py 17 5.380827 1 C pz
161 5.324260 6 C py 16 5.149393 1 C py
132 -4.753347 5 C py 101 4.387579 4 C s
Vector 113 Occ=0.000000D+00 E= 2.034745D-01
MO Center= 7.0D-01, -1.7D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.766397 6 C px 353 -10.060261 14 N s
15 -7.775546 1 C px 237 6.884466 10 C s
103 5.993378 4 C py 74 -5.737951 3 C py
44 5.603989 2 C px 412 5.101710 18 O s
188 -4.923439 8 H s 355 4.672110 14 N py
Vector 114 Occ=0.000000D+00 E= 2.091841D-01
MO Center= 7.9D-02, -4.3D-01, 9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 11.375123 12 N s 101 -7.826908 4 C s
237 7.758372 10 C s 132 -7.085734 5 C py
16 -6.449276 1 C py 266 6.200845 11 N s
268 -5.949875 11 N py 74 -5.172343 3 C py
44 4.965663 2 C px 103 4.838277 4 C py
Vector 115 Occ=0.000000D+00 E= 2.162505D-01
MO Center= 5.7D-01, 1.8D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.050723 14 N s 295 10.085508 12 N s
44 5.530448 2 C px 268 -5.459381 11 N py
237 5.402565 10 C s 45 -5.350081 2 C py
101 -4.425939 4 C s 16 -4.223690 1 C py
46 -4.010440 2 C pz 382 3.683891 16 H s
Vector 116 Occ=0.000000D+00 E= 2.192282D-01
MO Center= -5.0D-02, -4.3D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.068607 1 C py 101 15.363977 4 C s
353 -10.537735 14 N s 44 10.375989 2 C px
266 -8.792638 11 N s 237 -8.679197 10 C s
295 7.284186 12 N s 17 -7.224932 1 C pz
160 6.955388 6 C px 72 6.335459 3 C s
Vector 117 Occ=0.000000D+00 E= 2.213383D-01
MO Center= 2.9D-01, -3.9D-01, 2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.704804 8 H s 237 4.642203 10 C s
103 -3.716972 4 C py 17 -3.509309 1 C pz
46 3.376462 2 C pz 45 -3.184385 2 C py
10 3.104662 1 C s 74 2.941476 3 C py
131 -2.929141 5 C px 16 -2.587904 1 C py
Vector 118 Occ=0.000000D+00 E= 2.295340D-01
MO Center= -9.0D-01, 1.7D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.553242 1 C py 101 19.124154 4 C s
237 -14.543848 10 C s 208 -11.269669 9 N s
160 -9.123521 6 C px 74 7.805046 3 C py
132 7.481522 5 C py 239 5.694311 10 C py
72 5.357795 3 C s 14 5.301828 1 C s
Vector 119 Occ=0.000000D+00 E= 2.318540D-01
MO Center= 8.5D-03, 3.5D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.023376 11 N s 16 -8.740380 1 C py
353 -8.136855 14 N s 101 -7.938868 4 C s
44 -7.277210 2 C px 159 7.227554 6 C s
15 7.053614 1 C px 17 5.954542 1 C pz
211 -5.708421 9 N pz 46 -5.250784 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.333704D-01
MO Center= -8.7D-01, -1.7D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.070430 6 C px 15 -10.094841 1 C px
353 -9.928413 14 N s 16 8.095172 1 C py
44 7.693462 2 C px 101 6.580975 4 C s
237 -5.161749 10 C s 208 -5.039402 9 N s
296 -4.639333 12 N px 412 4.156306 18 O s
Vector 121 Occ=0.000000D+00 E= 2.429698D-01
MO Center= 2.7D-01, -3.5D-01, -8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.942667 6 C px 16 -6.640739 1 C py
15 -4.795533 1 C px 101 -4.668348 4 C s
131 -4.442345 5 C px 208 4.093795 9 N s
44 3.491138 2 C px 130 -2.932975 5 C s
17 -2.771084 1 C pz 162 2.690755 6 C pz
Vector 122 Occ=0.000000D+00 E= 2.487427D-01
MO Center= -6.8D-01, 6.8D-02, -8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.460092 10 C s 16 -9.716834 1 C py
101 -9.086541 4 C s 266 5.231928 11 N s
45 -4.325767 2 C py 297 4.330961 12 N py
296 4.262894 12 N px 14 -4.118811 1 C s
538 -3.752165 23 O s 44 -3.515454 2 C px
Vector 123 Occ=0.000000D+00 E= 2.509242D-01
MO Center= -3.2D-01, 2.4D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 15.305951 1 C pz 162 -11.520450 6 C pz
16 -8.361093 1 C py 237 7.921253 10 C s
101 -6.816316 4 C s 295 -6.532299 12 N s
268 6.433971 11 N py 161 6.102527 6 C py
46 -5.824596 2 C pz 132 -5.553556 5 C py
Vector 124 Occ=0.000000D+00 E= 2.527787D-01
MO Center= -5.0D-01, -2.9D-01, 6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.981613 10 C s 16 -14.606080 1 C py
208 12.171990 9 N s 45 -10.064881 2 C py
101 -9.937565 4 C s 103 -8.733829 4 C py
161 -6.618566 6 C py 353 4.803523 14 N s
73 -4.677087 3 C px 239 -4.383221 10 C py
Vector 125 Occ=0.000000D+00 E= 2.574029D-01
MO Center= 1.1D-01, -3.3D-01, -5.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.483435 9 N s 46 10.931389 2 C pz
16 -9.800283 1 C py 17 -9.405946 1 C pz
44 -9.282672 2 C px 101 -8.835112 4 C s
295 -6.872900 12 N s 74 -5.352289 3 C py
75 -5.372959 3 C pz 103 4.971543 4 C py
Vector 126 Occ=0.000000D+00 E= 2.655471D-01
MO Center= -3.4D-01, -4.3D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.032950 9 N s 16 -14.654217 1 C py
295 -12.036958 12 N s 101 -10.996338 4 C s
17 -8.309540 1 C pz 237 -7.795773 10 C s
15 -7.607352 1 C px 46 6.998837 2 C pz
132 -7.013934 5 C py 43 6.099816 2 C s
Vector 127 Occ=0.000000D+00 E= 2.721404D-01
MO Center= 2.5D-01, -9.6D-01, -3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.176470 4 C s 16 26.034796 1 C py
266 -22.413761 11 N s 237 -12.229479 10 C s
132 12.108089 5 C py 17 10.329090 1 C pz
160 -8.430370 6 C px 14 8.341265 1 C s
72 8.040381 3 C s 74 7.863171 3 C py
Vector 128 Occ=0.000000D+00 E= 2.731033D-01
MO Center= 8.7D-02, -4.0D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.115332 1 C px 160 -8.559873 6 C px
237 -7.906332 10 C s 131 7.115675 5 C px
44 -6.227788 2 C px 208 6.177503 9 N s
74 5.601674 3 C py 103 -5.464330 4 C py
73 4.632093 3 C px 102 -4.587043 4 C px
Vector 129 Occ=0.000000D+00 E= 2.783147D-01
MO Center= -2.7D-01, 2.2D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 15.757290 1 C pz 208 15.765866 9 N s
266 -15.244274 11 N s 46 -11.782717 2 C pz
162 -10.915797 6 C pz 233 -7.828961 10 C s
210 6.551067 9 N py 295 5.840164 12 N s
237 -5.257676 10 C s 269 5.140498 11 N pz
Vector 130 Occ=0.000000D+00 E= 2.819961D-01
MO Center= -3.9D-01, -2.4D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.399583 1 C py 101 14.159218 4 C s
208 -11.360776 9 N s 15 9.979612 1 C px
237 -7.690666 10 C s 160 -7.468364 6 C px
17 6.681030 1 C pz 266 -6.500483 11 N s
103 6.372272 4 C py 161 5.730727 6 C py
Vector 131 Occ=0.000000D+00 E= 2.883616D-01
MO Center= -5.9D-01, -1.4D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 7.842975 12 N s 353 -6.709412 14 N s
237 -5.954617 10 C s 15 5.288772 1 C px
161 5.257695 6 C py 238 -3.806723 10 C px
392 3.237398 17 H s 132 -2.866596 5 C py
354 2.864353 14 N px 441 2.525649 19 O s
Vector 132 Occ=0.000000D+00 E= 2.929337D-01
MO Center= 6.3D-01, -6.6D-01, -6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.494770 9 N s 353 14.703826 14 N s
15 -14.208435 1 C px 266 -11.248160 11 N s
131 -7.828150 5 C px 295 -7.117272 12 N s
160 6.960936 6 C px 45 5.953219 2 C py
188 5.949046 8 H s 74 -5.910959 3 C py
Vector 133 Occ=0.000000D+00 E= 2.960496D-01
MO Center= 5.7D-01, 2.6D-02, -6.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.342496 9 N s 16 -18.182864 1 C py
266 -15.563191 11 N s 160 11.716038 6 C px
101 -10.353413 4 C s 237 10.132562 10 C s
15 -9.061374 1 C px 131 -7.357016 5 C px
295 -6.433569 12 N s 355 5.912269 14 N py
Vector 134 Occ=0.000000D+00 E= 2.996931D-01
MO Center= 4.5D-01, 1.1D+00, 8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 21.877664 11 N s 208 -15.696848 9 N s
101 -10.946036 4 C s 268 -9.083737 11 N py
269 -7.834601 11 N pz 211 -7.550626 9 N pz
237 6.920156 10 C s 16 -6.783751 1 C py
295 -5.387390 12 N s 14 -4.709651 1 C s
Vector 135 Occ=0.000000D+00 E= 3.021689D-01
MO Center= -1.7D-01, -6.4D-01, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.894213 1 C py 101 12.184938 4 C s
15 11.925189 1 C px 160 -11.485655 6 C px
43 -10.707347 2 C s 132 9.008760 5 C py
208 -8.989186 9 N s 162 8.735743 6 C pz
295 8.246972 12 N s 74 7.714797 3 C py
Vector 136 Occ=0.000000D+00 E= 3.054063D-01
MO Center= 7.4D-01, -6.8D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 25.902481 11 N s 101 -14.009209 4 C s
16 -10.345817 1 C py 161 -9.466489 6 C py
44 -7.102796 2 C px 211 -7.030505 9 N pz
102 -6.818028 4 C px 355 6.389828 14 N py
155 5.718850 6 C s 160 -5.224210 6 C px
Vector 137 Occ=0.000000D+00 E= 3.103925D-01
MO Center= 3.6D-01, 2.8D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 9.940284 14 N s 295 -6.596705 12 N s
208 -6.175008 9 N s 46 -5.751826 2 C pz
103 -5.348090 4 C py 266 5.265733 11 N s
567 5.038169 24 O s 17 4.814165 1 C pz
297 4.753872 12 N py 74 4.639060 3 C py
Vector 138 Occ=0.000000D+00 E= 3.131548D-01
MO Center= -8.1D-01, -3.8D-01, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 15.674705 11 N s 208 -12.729434 9 N s
73 -8.970180 3 C px 101 -6.666532 4 C s
295 -6.663329 12 N s 178 -6.562260 7 H s
211 -6.586618 9 N pz 209 -6.405716 9 N px
39 6.122123 2 C s 131 -5.703449 5 C px
Vector 139 Occ=0.000000D+00 E= 3.167883D-01
MO Center= -1.4D-01, -1.2D+00, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 14.750961 11 N s 131 -10.318198 5 C px
73 -7.406396 3 C px 208 -7.074475 9 N s
188 6.947532 8 H s 161 -6.889645 6 C py
210 -6.768511 9 N py 132 6.530302 5 C py
296 6.285502 12 N px 102 4.886140 4 C px
Vector 140 Occ=0.000000D+00 E= 3.176605D-01
MO Center= 1.1D-02, 4.8D-01, -6.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 19.755980 11 N s 208 -8.728077 9 N s
237 -8.710559 10 C s 211 -8.352300 9 N pz
297 -7.199164 12 N py 353 5.818197 14 N s
269 -5.225923 11 N pz 268 -5.134888 11 N py
161 -4.902601 6 C py 538 4.775984 23 O s
Vector 141 Occ=0.000000D+00 E= 3.227555D-01
MO Center= 4.2D-01, -3.8D-01, -3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 8.952802 11 N py 161 8.267373 6 C py
45 7.918557 2 C py 354 5.770294 14 N px
237 -5.724913 10 C s 16 -5.468254 1 C py
132 -5.350238 5 C py 412 -5.292065 18 O s
470 5.254175 20 O s 210 -5.090841 9 N py
Vector 142 Occ=0.000000D+00 E= 3.246811D-01
MO Center= -1.8D-01, 5.2D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.344033 6 C px 44 9.707431 2 C px
15 -9.291532 1 C px 208 8.513369 9 N s
131 -7.221531 5 C px 16 -6.461369 1 C py
73 -6.147522 3 C px 295 6.026112 12 N s
567 -5.946376 24 O s 296 -5.910980 12 N px
Vector 143 Occ=0.000000D+00 E= 3.316181D-01
MO Center= 1.7D-01, -2.3D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.666088 10 C s 353 -8.608941 14 N s
266 -7.201343 11 N s 132 6.436250 5 C py
210 -6.047520 9 N py 161 -5.646620 6 C py
324 5.403003 13 O s 211 5.218392 9 N pz
46 4.946152 2 C pz 354 4.719775 14 N px
Vector 144 Occ=0.000000D+00 E= 3.400075D-01
MO Center= -7.2D-01, -5.9D-03, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 15.470015 9 N py 266 -12.097143 11 N s
45 9.645700 2 C py 237 -8.227154 10 C s
73 -7.713481 3 C px 10 7.295146 1 C s
44 7.309369 2 C px 15 -6.814486 1 C px
101 6.188668 4 C s 353 5.755420 14 N s
Vector 145 Occ=0.000000D+00 E= 3.429254D-01
MO Center= 1.0D+00, -2.1D-02, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 18.943794 11 N s 160 16.892121 6 C px
15 -15.226720 1 C px 101 -14.802109 4 C s
16 -13.689070 1 C py 355 11.344724 14 N py
441 -11.314913 19 O s 353 10.723188 14 N s
354 -8.684306 14 N px 161 -6.651616 6 C py
Vector 146 Occ=0.000000D+00 E= 3.465416D-01
MO Center= -1.2D-01, 6.9D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.652072 1 C py 266 -25.073752 11 N s
101 23.265714 4 C s 132 8.194838 5 C py
159 -7.605360 6 C s 237 -7.295542 10 C s
14 6.944140 1 C s 208 6.854386 9 N s
269 6.755615 11 N pz 43 -6.538998 2 C s
Vector 147 Occ=0.000000D+00 E= 3.479345D-01
MO Center= 2.9D-01, -7.5D-02, 5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.003715 1 C py 160 -10.443011 6 C px
208 -10.446391 9 N s 295 10.227335 12 N s
353 10.273852 14 N s 44 9.049089 2 C px
159 -8.559877 6 C s 101 8.325375 4 C s
161 -8.205413 6 C py 132 7.489189 5 C py
Vector 148 Occ=0.000000D+00 E= 3.516488D-01
MO Center= 4.9D-01, 5.7D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.805437 1 C py 353 10.231614 14 N s
44 9.783924 2 C px 101 9.607196 4 C s
132 8.198007 5 C py 159 -8.231036 6 C s
161 -7.439109 6 C py 15 -6.527027 1 C px
45 -6.546587 2 C py 43 -6.165790 2 C s
Vector 149 Occ=0.000000D+00 E= 3.557320D-01
MO Center= -5.4D-01, -7.8D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 22.013554 11 N s 208 -18.267910 9 N s
353 13.955968 14 N s 237 -12.869177 10 C s
211 -10.096047 9 N pz 295 7.765223 12 N s
16 7.689923 1 C py 161 -7.376441 6 C py
74 7.013002 3 C py 324 6.534594 13 O s
Vector 150 Occ=0.000000D+00 E= 3.634856D-01
MO Center= -5.4D-01, -2.1D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 37.476887 11 N s 208 -16.315208 9 N s
211 -13.186187 9 N pz 101 -12.327261 4 C s
268 -9.676017 11 N py 45 -9.308373 2 C py
470 -9.143489 20 O s 14 -8.020758 1 C s
353 7.109654 14 N s 131 -7.019242 5 C px
Vector 151 Occ=0.000000D+00 E= 3.670613D-01
MO Center= -6.6D-01, -2.2D-01, -4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.433523 6 C px 237 10.429810 10 C s
44 9.356567 2 C px 15 -7.759172 1 C px
266 -7.409615 11 N s 45 -6.447206 2 C py
208 6.091081 9 N s 295 -5.160072 12 N s
210 4.996273 9 N py 538 4.685329 23 O s
Vector 152 Occ=0.000000D+00 E= 3.712644D-01
MO Center= -6.6D-02, 7.9D-01, 8.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.798783 9 N s 295 -15.822827 12 N s
101 -10.603693 4 C s 499 -9.579328 21 O s
16 -8.103030 1 C py 266 7.658051 11 N s
269 7.023700 11 N pz 470 -6.656070 20 O s
567 6.144256 24 O s 538 5.327533 23 O s
Vector 153 Occ=0.000000D+00 E= 3.727692D-01
MO Center= 6.1D-01, -3.7D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 20.579395 1 C py 101 17.299068 4 C s
266 -15.348962 11 N s 160 -12.366964 6 C px
103 11.086620 4 C py 15 9.142248 1 C px
208 -8.764836 9 N s 353 7.001522 14 N s
297 -6.497836 12 N py 161 6.463094 6 C py
Vector 154 Occ=0.000000D+00 E= 3.825565D-01
MO Center= -6.5D-01, -2.4D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 44.601794 1 C py 101 35.411815 4 C s
208 -33.320905 9 N s 103 21.384961 4 C py
45 19.793616 2 C py 295 -17.799247 12 N s
266 -17.262749 11 N s 14 14.400432 1 C s
72 13.253241 3 C s 237 -13.235542 10 C s
Vector 155 Occ=0.000000D+00 E= 3.887908D-01
MO Center= 2.0D-02, 2.7D-01, -2.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 50.157959 11 N s 101 -33.473969 4 C s
16 -25.987053 1 C py 237 18.829419 10 C s
353 -17.691540 14 N s 211 -17.395427 9 N pz
208 -17.296858 9 N s 44 -14.687094 2 C px
470 -13.812260 20 O s 159 13.104861 6 C s
Vector 156 Occ=0.000000D+00 E= 3.938576D-01
MO Center= -1.4D+00, 4.7D-02, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 29.984897 12 N s 266 12.193004 11 N s
567 -11.710892 24 O s 538 -11.232402 23 O s
44 8.677558 2 C px 470 -8.303243 20 O s
45 -7.756447 2 C py 296 -6.580343 12 N px
16 6.405736 1 C py 43 -6.071241 2 C s
Vector 157 Occ=0.000000D+00 E= 3.980853D-01
MO Center= 1.1D+00, 1.4D-01, -5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 29.768137 1 C py 353 -28.888314 14 N s
101 27.710314 4 C s 266 -25.566861 11 N s
44 12.885326 2 C px 295 10.769525 12 N s
14 10.426688 1 C s 131 10.373517 5 C px
72 10.156075 3 C s 412 10.009182 18 O s
Vector 158 Occ=0.000000D+00 E= 4.049491D-01
MO Center= 4.0D-01, 2.2D-02, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 32.010702 1 C py 160 -29.355033 6 C px
208 -29.238745 9 N s 101 26.009194 4 C s
353 20.564727 14 N s 15 14.385071 1 C px
132 13.824156 5 C py 412 -11.373180 18 O s
74 11.196623 3 C py 354 9.420129 14 N px
Vector 159 Occ=0.000000D+00 E= 4.095628D-01
MO Center= -6.2D-01, 3.1D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.855167 2 C px 15 -14.499357 1 C px
237 13.970599 10 C s 295 13.923493 12 N s
353 11.606929 14 N s 296 -10.865636 12 N px
17 10.215221 1 C pz 266 10.214573 11 N s
567 -10.191776 24 O s 46 -9.888131 2 C pz
Vector 160 Occ=0.000000D+00 E= 4.169809D-01
MO Center= 3.7D-01, 3.6D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.733519 9 N s 353 15.884790 14 N s
266 -15.535836 11 N s 269 10.842543 11 N pz
295 10.251677 12 N s 16 -8.819903 1 C py
499 8.563560 21 O s 237 8.409033 10 C s
210 6.856923 9 N py 412 -6.333898 18 O s
Vector 161 Occ=0.000000D+00 E= 4.259063D-01
MO Center= -1.3D-01, 6.2D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 24.946315 11 N s 101 -15.114280 4 C s
16 -13.257960 1 C py 210 13.259602 9 N py
211 -12.977094 9 N pz 160 9.054929 6 C px
567 -9.046226 24 O s 295 8.832977 12 N s
43 7.299915 2 C s 499 -7.230455 21 O s
Vector 162 Occ=0.000000D+00 E= 4.363149D-01
MO Center= -1.8D-01, 7.4D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 19.721965 6 C px 470 16.886805 20 O s
15 -14.604313 1 C px 16 -12.917668 1 C py
44 11.330845 2 C px 266 -11.310355 11 N s
162 -9.817680 6 C pz 208 9.597295 9 N s
268 9.433764 11 N py 356 8.747664 14 N pz
Vector 163 Occ=0.000000D+00 E= 4.462830D-01
MO Center= -7.4D-02, -2.7D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 13.421211 20 O s 268 10.482215 11 N py
499 -8.993140 21 O s 237 -7.950530 10 C s
101 7.485648 4 C s 16 7.331066 1 C py
10 -6.982203 1 C s 208 -6.070769 9 N s
68 5.379326 3 C s 103 -5.049438 4 C py
Vector 164 Occ=0.000000D+00 E= 4.538012D-01
MO Center= -2.1D-01, 2.2D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 23.415990 11 N s 101 -15.333298 4 C s
499 -13.324911 21 O s 16 -11.697550 1 C py
74 -11.241670 3 C py 17 -9.919887 1 C pz
46 9.530391 2 C pz 132 -9.441046 5 C py
103 8.382980 4 C py 44 -8.152008 2 C px
Vector 165 Occ=0.000000D+00 E= 4.636960D-01
MO Center= 9.4D-01, -4.0D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 19.648124 19 O s 16 17.247328 1 C py
101 14.723068 4 C s 412 -14.154662 18 O s
355 -12.142829 14 N py 208 -8.886438 9 N s
356 8.288583 14 N pz 538 -7.823739 23 O s
74 7.542094 3 C py 353 -7.459044 14 N s
Vector 166 Occ=0.000000D+00 E= 4.681402D-01
MO Center= -1.8D+00, 3.4D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 25.394261 23 O s 567 -16.378041 24 O s
297 -15.309494 12 N py 295 -11.189289 12 N s
296 -9.167492 12 N px 298 -8.989594 12 N pz
441 8.037523 19 O s 45 7.538684 2 C py
355 -6.881651 14 N py 208 -6.822745 9 N s
Vector 167 Occ=0.000000D+00 E= 4.740855D-01
MO Center= -2.7D-01, -5.2D-01, 5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.884175 11 N s 499 -10.950956 21 O s
268 10.868908 11 N py 210 -10.599827 9 N py
208 -9.096743 9 N s 39 -8.967915 2 C s
295 8.893659 12 N s 269 -7.679911 11 N pz
10 -6.973738 1 C s 538 -6.868492 23 O s
Vector 168 Occ=0.000000D+00 E= 4.834086D-01
MO Center= 3.6D-01, -4.9D-01, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.904526 1 C py 101 14.295356 4 C s
266 -12.979216 11 N s 210 10.465326 9 N py
441 -10.502151 19 O s 295 -9.488841 12 N s
412 8.482670 18 O s 353 6.949865 14 N s
132 6.420457 5 C py 470 6.234081 20 O s
Vector 169 Occ=0.000000D+00 E= 4.893227D-01
MO Center= -4.9D-01, -9.0D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 16.543220 11 N s 295 12.558357 12 N s
68 -11.921565 3 C s 567 -10.058587 24 O s
44 9.950038 2 C px 208 -9.396799 9 N s
412 -8.401134 18 O s 441 7.944491 19 O s
97 7.405211 4 C s 45 -6.592358 2 C py
Vector 170 Occ=0.000000D+00 E= 4.934564D-01
MO Center= 2.2D-01, 9.1D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.746212 10 C s 470 11.118763 20 O s
499 -9.820277 21 O s 160 9.742466 6 C px
16 -8.785324 1 C py 10 7.126712 1 C s
101 -6.577462 4 C s 126 6.566688 5 C s
353 -6.103557 14 N s 268 6.023809 11 N py
Vector 171 Occ=0.000000D+00 E= 4.975809D-01
MO Center= -8.0D-02, -3.2D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 27.838672 11 N s 101 -17.668161 4 C s
16 -15.923302 1 C py 44 -12.117535 2 C px
353 12.126415 14 N s 160 -11.985122 6 C px
499 -11.918709 21 O s 15 10.512328 1 C px
567 10.515130 24 O s 412 -9.530551 18 O s
Vector 172 Occ=0.000000D+00 E= 5.101779D-01
MO Center= -7.8D-01, -6.8D-01, -8.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.022208 1 C py 101 13.766954 4 C s
538 -12.176078 23 O s 210 10.580124 9 N py
567 8.505983 24 O s 266 -7.816748 11 N s
74 7.631519 3 C py 132 6.368011 5 C py
297 5.136056 12 N py 296 5.056503 12 N px
center of mass
--------------
x = -0.06969172 y = -0.02963081 z = 0.03337500
moments of inertia (a.u.)
------------------
4083.194174122567 -143.062985156035 589.262905216574
-143.062985156035 3681.886031544922 -533.850583743457
589.262905216574 -533.850583743457 6135.609384925303
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -66.000000 -66.000000 132.000000
1 1 0 0 -0.205686 5.237602 5.237602 -10.680890
1 0 1 0 -3.440070 1.063647 1.063647 -5.567364
1 0 0 1 -2.330415 -0.851286 -0.851286 -0.627843
2 2 0 0 -92.633161 -773.284104 -773.284104 1453.935046
2 1 1 0 -6.518887 -35.482380 -35.482380 64.445874
2 1 0 1 1.602591 148.843190 148.843190 -296.083789
2 0 2 0 -64.639972 -898.741356 -898.741356 1732.842740
2 0 1 1 -4.675305 -130.399521 -130.399521 256.123737
2 0 0 2 -80.483836 -250.776601 -250.776601 421.069366
Task times cpu: 314.5s wall: 317.8s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 2.53e+04 2.53e+04 6.66e+06 4.92e+05 1.65e+06 0 0 0
number of processes/call 2.31e+00 5.46e+00 1.56e+00 0.00e+00 0.00e+00
bytes total: 4.27e+10 8.90e+09 1.42e+10 0.00e+00 0.00e+00 0.00e+00
bytes remote: 3.98e+10 7.82e+09 1.31e+10 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2352248 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 51
current total bytes 0 0
maximum total bytes 512304 45692504
maximum total K-bytes 513 45693
maximum total M-bytes 1 46
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS & CONTRIBUTORS
----------------------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond,
J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols,
R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith,
J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann,
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. Wong, Z. Zhang.
Total times cpu: 35954.8s wall: 37662.3s
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.